- candid: assign gamma=0.5 ambiguity=20 support=0.02..20.0 transposed=10.0 observ able=1.0 structure=0.4 smooth=1.0 volume=0.01 rsupport=0.5 tsupport=0.75 qu ality=0.2 violation=0.6 Peak 2 (11.10, 11.10, 134.86 ppm): 1 diagonal assignment: * HE1 TRP 49 - HE1 TRP 49 (1.00) kept Peak 3 (8.71, 8.71, 131.46 ppm): 1 diagonal assignment: * HN ALA 20 - HN ALA 20 (1.00) kept Peak 4 (8.93, 8.93, 131.32 ppm): 1 diagonal assignment: * HN ILE 19 - HN ILE 19 (1.00) kept Peak 5 (10.20, 10.20, 129.00 ppm): 1 diagonal assignment: * HE1 TRP 27 - HE1 TRP 27 (1.00) kept Peak 6 (8.53, 8.53, 128.95 ppm): 1 diagonal assignment: * HN VAL 75 - HN VAL 75 (1.00) kept Peak 7 (9.14, 9.14, 128.89 ppm): 1 diagonal assignment: * HN VAL 108 - HN VAL 108 (1.00) kept Peak 8 (9.10, 9.10, 128.88 ppm): 1 diagonal assignment: * HN ASP- 76 - HN ASP- 76 (1.00) kept Peak 9 (7.45, 7.45, 128.80 ppm): 1 diagonal assignment: * HN ALA 124 - HN ALA 124 (1.00) kept Peak 10 (10.56, 10.56, 128.74 ppm): 1 diagonal assignment: * HE1 TRP 87 - HE1 TRP 87 (1.00) kept Peak 11 (9.38, 9.38, 128.74 ppm): 1 diagonal assignment: * HN LEU 104 - HN LEU 104 (1.00) kept Peak 12 (8.15, 8.15, 128.27 ppm): 1 diagonal assignment: * HN LEU 71 - HN LEU 71 (1.00) kept Peak 13 (9.02, 9.02, 128.16 ppm): 1 diagonal assignment: * HN VAL 41 - HN VAL 41 (1.00) kept Peak 14 (8.88, 8.88, 128.13 ppm): 1 diagonal assignment: * HN LEU 40 - HN LEU 40 (1.00) kept Peak 15 (10.11, 10.11, 128.03 ppm): 1 diagonal assignment: * HN GLU- 100 - HN GLU- 100 (1.00) kept Peak 16 (9.36, 9.36, 127.59 ppm): 1 diagonal assignment: * HN PHE 72 - HN PHE 72 (1.00) kept Peak 17 (8.62, 8.62, 127.39 ppm): 1 diagonal assignment: * HN GLN 90 - HN GLN 90 (1.00) kept Peak 18 (7.41, 7.41, 127.14 ppm): 1 diagonal assignment: * HN ALA 57 - HN ALA 57 (1.00) kept Peak 19 (8.95, 8.95, 126.35 ppm): 1 diagonal assignment: * HN VAL 42 - HN VAL 42 (1.00) kept Peak 20 (9.16, 9.16, 125.94 ppm): 1 diagonal assignment: * HN VAL 43 - HN VAL 43 (1.00) kept Peak 21 (8.74, 8.74, 125.75 ppm): 1 diagonal assignment: * HN PHE 45 - HN PHE 45 (1.00) kept Peak 22 (7.58, 7.58, 125.75 ppm): 1 diagonal assignment: * HN LYS+ 111 - HN LYS+ 111 (1.00) kept Peak 23 (9.69, 9.69, 125.68 ppm): 1 diagonal assignment: * HN LEU 98 - HN LEU 98 (1.00) kept Peak 24 (9.57, 9.57, 125.50 ppm): 1 diagonal assignment: * HN VAL 107 - HN VAL 107 (1.00) kept Peak 25 (9.87, 9.87, 125.46 ppm): 1 diagonal assignment: * HN PHE 95 - HN PHE 95 (1.00) kept Peak 26 (8.37, 8.37, 125.10 ppm): 1 diagonal assignment: * HN ALA 12 - HN ALA 12 (0.72) kept Peak 27 (7.98, 7.98, 124.64 ppm): 1 diagonal assignment: * HN VAL 70 - HN VAL 70 (1.00) kept Peak 28 (8.31, 8.31, 124.24 ppm): 1 diagonal assignment: * HN ASP- 86 - HN ASP- 86 (1.00) kept Peak 29 (8.49, 8.49, 124.18 ppm): 1 diagonal assignment: * HN LYS+ 112 - HN LYS+ 112 (1.00) kept Peak 30 (8.39, 8.39, 124.20 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 31 (8.40, 8.40, 123.79 ppm): 1 diagonal assignment: * HN PHE 97 - HN PHE 97 (1.00) kept Peak 32 (6.59, 6.59, 123.60 ppm): 1 diagonal assignment: * HN VAL 83 - HN VAL 83 (0.75) kept Peak 33 (9.32, 9.32, 123.66 ppm): 1 diagonal assignment: * HN MET 96 - HN MET 96 (0.89) kept Peak 34 (8.78, 8.78, 123.55 ppm): 1 diagonal assignment: * HN ASP- 44 - HN ASP- 44 (1.00) kept Peak 35 (9.21, 9.21, 123.27 ppm): 1 diagonal assignment: * HN VAL 24 - HN VAL 24 (1.00) kept Peak 36 (7.73, 7.73, 123.24 ppm): 2 diagonal assignments: * HN TRP 27 - HN TRP 27 (1.00) kept HN ALA 91 - HN ALA 91 (0.10) kept Peak 37 (8.40, 8.40, 122.87 ppm): 1 diagonal assignment: * HN LEU 115 - HN LEU 115 (1.00) kept Peak 38 (7.72, 7.72, 122.85 ppm): 2 diagonal assignments: * HN ALA 91 - HN ALA 91 (1.00) kept HN TRP 27 - HN TRP 27 (0.10) kept Peak 39 (8.32, 8.32, 122.30 ppm): 1 diagonal assignment: * HN GLU- 14 - HN GLU- 14 (0.70) kept Peak 40 (8.48, 8.48, 122.27 ppm): 1 diagonal assignment: * HN MET 11 - HN MET 11 (1.00) kept Peak 41 (8.75, 8.75, 122.21 ppm): 1 diagonal assignment: * HN ALA 110 - HN ALA 110 (1.00) kept Peak 42 (8.62, 8.62, 122.05 ppm): 1 diagonal assignment: * HN ILE 103 - HN ILE 103 (1.00) kept Peak 43 (8.16, 8.16, 121.97 ppm): 1 diagonal assignment: * HN GLU- 114 - HN GLU- 114 (1.00) kept Peak 44 (6.60, 6.60, 121.96 ppm): 1 diagonal assignment: * HN CYS 50 - HN CYS 50 (1.00) kept Peak 45 (7.29, 7.29, 121.74 ppm): 1 diagonal assignment: * HN LYS+ 81 - HN LYS+ 81 (1.00) kept Peak 46 (8.02, 8.02, 121.50 ppm): 1 diagonal assignment: * HN GLU- 79 - HN GLU- 79 (0.61) kept Peak 47 (7.82, 7.82, 121.71 ppm): 1 diagonal assignment: * HN ALA 88 - HN ALA 88 (1.00) kept Peak 48 (8.08, 8.08, 121.56 ppm): 2 diagonal assignments: * HN ALA 34 - HN ALA 34 (1.00) kept HN LEU 80 - HN LEU 80 (0.89) kept Peak 49 (7.46, 7.46, 121.46 ppm): 1 diagonal assignment: * HN LEU 123 - HN LEU 123 (1.00) kept Peak 50 (7.92, 7.92, 121.27 ppm): 2 diagonal assignments: * HN ILE 119 - HN ILE 119 (1.00) kept HN CYS 21 - HN CYS 21 (0.23) kept Peak 51 (8.48, 8.48, 121.30 ppm): 1 diagonal assignment: * HN LYS+ 74 - HN LYS+ 74 (0.71) kept Peak 52 (8.29, 8.29, 121.00 ppm): 1 diagonal assignment: * HN GLU- 29 - HN GLU- 29 (1.00) kept Peak 53 (7.93, 7.93, 121.01 ppm): 2 diagonal assignments: * HN CYS 21 - HN CYS 21 (1.00) kept HN ILE 119 - HN ILE 119 (0.23) kept Peak 54 (8.17, 8.17, 120.70 ppm): 2 diagonal assignments: HN PHE 60 - HN PHE 60 (0.22) kept * HN THR 118 - HN THR 118 (0.16) kept Peak 55 (7.86, 7.86, 120.86 ppm): 1 diagonal assignment: * HN ASP- 62 - HN ASP- 62 (0.86) kept Peak 56 (7.59, 7.59, 120.97 ppm): 1 diagonal assignment: * HN LEU 63 - HN LEU 63 (1.00) kept Peak 57 (7.01, 7.01, 120.97 ppm): 1 diagonal assignment: * HN ALA 47 - HN ALA 47 (1.00) kept Peak 58 (7.76, 7.76, 120.90 ppm): 1 diagonal assignment: * HN LYS+ 102 - HN LYS+ 102 (1.00) kept Peak 59 (9.10, 9.10, 120.75 ppm): 1 diagonal assignment: * HN HIS 22 - HN HIS 22 (1.00) kept Peak 60 (8.95, 8.95, 120.59 ppm): 1 diagonal assignment: * HN LEU 73 - HN LEU 73 (1.00) kept Peak 61 (7.95, 7.95, 120.58 ppm): 1 diagonal assignment: * HN LYS+ 33 - HN LYS+ 33 (1.00) kept Peak 62 (8.36, 8.36, 120.50 ppm): 1 diagonal assignment: * HN ASN 35 - HN ASN 35 (1.00) kept Peak 63 (8.78, 8.78, 120.28 ppm): 1 diagonal assignment: * HN GLU- 25 - HN GLU- 25 (1.00) kept Peak 64 (7.58, 7.58, 119.96 ppm): 1 diagonal assignment: * HN ALA 84 - HN ALA 84 (1.00) kept Peak 65 (7.34, 7.34, 119.88 ppm): 2 diagonal assignments: * HN LEU 67 - HN LEU 67 (1.00) kept HE3 TRP 27 - HE3 TRP 27 (0.03) kept Peak 66 (9.44, 9.44, 119.76 ppm): 1 diagonal assignment: * HN SER 48 - HN SER 48 (1.00) kept Peak 67 (8.06, 8.06, 119.69 ppm): 1 diagonal assignment: * HN GLN 32 - HN GLN 32 (1.00) kept Peak 68 (7.25, 7.25, 119.50 ppm): 1 diagonal assignment: * HN PHE 59 - HN PHE 59 (0.77) kept Peak 69 (7.76, 7.76, 119.36 ppm): 1 diagonal assignment: * HN GLU- 36 - HN GLU- 36 (1.00) kept Peak 70 (8.52, 8.52, 119.25 ppm): 1 diagonal assignment: * HN ASP- 78 - HN ASP- 78 (1.00) kept Peak 71 (9.27, 9.27, 119.07 ppm): 1 diagonal assignment: * HN THR 77 - HN THR 77 (1.00) kept Peak 72 (7.84, 7.84, 118.81 ppm): 2 diagonal assignments: * HN PHE 55 - HN PHE 55 (0.79) kept HN LEU 31 - HN LEU 31 (0.39) kept Peak 73 (7.91, 7.91, 118.70 ppm): 1 diagonal assignment: * HN ILE 89 - HN ILE 89 (1.00) kept Peak 74 (7.43, 7.43, 118.69 ppm): 1 diagonal assignment: * HN ALA 120 - HN ALA 120 (0.85) kept Peak 75 (8.46, 8.46, 118.59 ppm): 1 diagonal assignment: * HN MET 92 - HN MET 92 (1.00) kept Peak 76 (8.31, 8.31, 118.54 ppm): 2 diagonal assignments: * HN GLN 30 - HN GLN 30 (1.00) kept HN LYS+ 99 - HN LYS+ 99 (0.02) kept Peak 77 (6.46, 6.46, 118.53 ppm): 1 diagonal assignment: * HN ALA 64 - HN ALA 64 (1.00) kept Peak 78 (8.97, 8.97, 118.18 ppm): 1 diagonal assignment: * HN LYS+ 106 - HN LYS+ 106 (1.00) kept Peak 79 (8.33, 8.33, 118.17 ppm): 2 diagonal assignments: * HN LYS+ 99 - HN LYS+ 99 (1.00) kept HN GLN 30 - HN GLN 30 (0.02) kept Peak 80 (7.69, 7.69, 117.92 ppm): 1 diagonal assignment: * HN TRP 87 - HN TRP 87 (1.00) kept Peak 82 (7.88, 7.88, 117.58 ppm): 1 diagonal assignment: * HN LYS+ 38 - HN LYS+ 38 (1.00) kept Peak 83 (7.27, 7.27, 117.25 ppm): 1 diagonal assignment: * HN LYS+ 66 - HN LYS+ 66 (1.00) kept Peak 84 (8.46, 8.46, 117.19 ppm): 1 diagonal assignment: * HN THR 46 - HN THR 46 (1.00) kept Peak 85 (7.72, 7.72, 117.18 ppm): 1 diagonal assignment: * HN ALA 61 - HN ALA 61 (1.00) kept Peak 86 (8.17, 8.17, 116.99 ppm): 1 diagonal assignment: * HN GLN 116 - HN GLN 116 (1.00) kept Peak 87 (6.63, 6.63, 116.57 ppm): 1 diagonal assignment: * HN TRP 49 - HN TRP 49 (1.00) kept Peak 88 (7.51, 7.51, 116.39 ppm): 1 diagonal assignment: * HN LYS+ 121 - HN LYS+ 121 (0.80) kept Peak 89 (8.12, 8.12, 116.43 ppm): 1 diagonal assignment: * HN THR 26 - HN THR 26 (1.00) kept Peak 90 (7.80, 7.80, 116.22 ppm): 1 diagonal assignment: * HN ASP- 105 - HN ASP- 105 (1.00) kept Peak 91 (7.69, 7.69, 115.83 ppm): 1 diagonal assignment: * HN GLN 17 - HN GLN 17 (1.00) kept Peak 92 (8.80, 8.80, 115.33 ppm): 1 diagonal assignment: * HN ASN 28 - HN ASN 28 (1.00) kept Peak 93 (8.03, 8.03, 115.19 ppm): 1 diagonal assignment: * HN THR 94 - HN THR 94 (1.00) kept Peak 94 (8.66, 8.66, 115.11 ppm): 1 diagonal assignment: * HN SER 117 - HN SER 117 (1.00) kept Peak 95 (7.59, 7.59, 115.08 ppm): 2 diagonal assignments: * HN ILE 56 - HN ILE 56 (1.00) kept HZ2 TRP 87 - HZ2 TRP 87 (0.01) kept Peak 96 (8.60, 8.60, 114.88 ppm): 1 diagonal assignment: * HN GLY 109 - HN GLY 109 (0.75) kept Peak 97 (6.90, 6.90, 114.80 ppm): 1 diagonal assignment: * HN LYS+ 65 - HN LYS+ 65 (0.69) kept Peak 98 (8.82, 8.82, 114.58 ppm): 1 diagonal assignment: * HN ASN 69 - HN ASN 69 (1.00) kept Peak 99 (8.24, 8.24, 114.58 ppm): 1 diagonal assignment: * HN SER 13 - HN SER 13 (1.00) kept Peak 100 (7.75, 7.75, 114.55 ppm): 1 diagonal assignment: * HN THR 39 - HN THR 39 (1.00) kept Peak 101 (8.64, 8.64, 114.33 ppm): 1 diagonal assignment: * HN SER 82 - HN SER 82 (1.00) kept Peak 102 (7.24, 7.24, 114.00 ppm): 1 diagonal assignment: * HN HIS 122 - HN HIS 122 (0.31) kept Peak 103 (7.68, 7.68, 113.30 ppm): 1 diagonal assignment: * HD21 ASN 69 - HD21 ASN 69 (0.56) kept Peak 104 (6.66, 6.66, 113.30 ppm): 1 diagonal assignment: * HD22 ASN 69 - HD22 ASN 69 (0.56) kept Peak 105 (7.45, 7.45, 112.50 ppm): 1 diagonal assignment: * HE21 GLN 17 - HE21 GLN 17 (0.71) kept Peak 106 (6.81, 6.81, 112.50 ppm): 2 diagonal assignments: * HE22 GLN 17 - HE22 GLN 17 (0.71) kept HE22 GLN 32 - HE22 GLN 32 (0.31) kept Peak 107 (7.57, 7.57, 112.27 ppm): 1 diagonal assignment: * HE21 GLN 32 - HE21 GLN 32 (1.00) kept Peak 108 (6.80, 6.80, 112.28 ppm): 3 diagonal assignments: * HE22 GLN 32 - HE22 GLN 32 (1.00) kept HE22 GLN 90 - HE22 GLN 90 (0.37) kept HE22 GLN 17 - HE22 GLN 17 (0.09) kept Peak 109 (7.91, 7.91, 112.05 ppm): 1 diagonal assignment: * HN SER 37 - HN SER 37 (1.00) kept Peak 110 (7.39, 7.39, 112.01 ppm): 1 diagonal assignment: * HE21 GLN 90 - HE21 GLN 90 (1.00) kept Peak 111 (6.80, 6.80, 112.00 ppm): 2 diagonal assignments: * HE22 GLN 90 - HE22 GLN 90 (1.00) kept HE22 GLN 32 - HE22 GLN 32 (0.38) kept Peak 112 (7.61, 7.61, 111.81 ppm): 1 diagonal assignment: * HD21 ASN 28 - HD21 ASN 28 (1.00) kept Peak 113 (6.97, 6.97, 111.81 ppm): 1 diagonal assignment: * HD22 ASN 28 - HD22 ASN 28 (1.00) kept Peak 114 (7.18, 7.18, 111.61 ppm): 1 diagonal assignment: * HE21 GLN 30 - HE21 GLN 30 (1.00) kept Peak 115 (8.05, 8.05, 111.48 ppm): 1 diagonal assignment: * HN SER 85 - HN SER 85 (1.00) kept Peak 116 (7.41, 7.41, 111.00 ppm): 1 diagonal assignment: * HE21 GLN 116 - HE21 GLN 116 (1.00) kept Peak 117 (6.83, 6.83, 111.00 ppm): 1 diagonal assignment: * HE22 GLN 116 - HE22 GLN 116 (1.00) kept Peak 118 (8.66, 8.66, 110.73 ppm): 1 diagonal assignment: * HN GLY 16 - HN GLY 16 (0.96) kept Peak 119 (8.09, 8.09, 110.83 ppm): 1 diagonal assignment: * HN CYS 53 - HN CYS 53 (1.00) kept Peak 120 (7.37, 7.37, 110.13 ppm): 1 diagonal assignment: * HD21 ASN 35 - HD21 ASN 35 (1.00) kept Peak 121 (6.53, 6.53, 110.12 ppm): 1 diagonal assignment: * HD22 ASN 35 - HD22 ASN 35 (1.00) kept Peak 122 (7.33, 7.33, 104.59 ppm): 1 diagonal assignment: * HN THR 23 - HN THR 23 (1.00) kept Peak 123 (8.85, 8.85, 104.25 ppm): 1 diagonal assignment: * HN GLY 101 - HN GLY 101 (1.00) kept Peak 124 (6.64, 6.64, 111.61 ppm): 1 diagonal assignment: * HE22 GLN 30 - HE22 GLN 30 (1.00) kept Peak 125 (8.18, 8.18, 120.93 ppm): 3 diagonal assignments: * HN PHE 60 - HN PHE 60 (0.98) kept HN THR 118 - HN THR 118 (0.77) kept HN GLU- 15 - HN GLU- 15 (0.16) kept Peak 126 (7.87, 7.87, 121.30 ppm): 2 diagonal assignments: * HN ARG+ 54 - HN ARG+ 54 (0.89) kept HN ASP- 62 - HN ASP- 62 (0.11) kept Peak 127 (8.09, 8.09, 121.65 ppm): 2 diagonal assignments: * HN LEU 80 - HN LEU 80 (0.89) kept HN ALA 34 - HN ALA 34 (0.68) kept Peak 129 (7.85, 7.85, 118.81 ppm): 2 diagonal assignments: * HN LEU 31 - HN LEU 31 (0.93) kept HN PHE 55 - HN PHE 55 (0.26) kept Peak 130 (8.27, 8.27, 122.56 ppm): 1 diagonal assignment: * HN VAL 18 - HN VAL 18 (0.93) kept Peak 131 (8.20, 8.20, 120.98 ppm): 3 diagonal assignments: * HN GLU- 15 - HN GLU- 15 (1.00) kept HN PHE 60 - HN PHE 60 (0.23) kept HN THR 118 - HN THR 118 (0.07) kept Peak 134 (9.57, 9.57, 121.38 ppm): 1 diagonal assignment: * HN GLY 51 - HN GLY 51 (1.00) kept Peak 268 (8.43, 8.43, 117.70 ppm): 1 diagonal assignment: * HN ASP- 113 - HN ASP- 113 (0.85) kept Peak 269 (4.29, 8.48, 122.27 ppm): 12 chemical-shift based assignments, quality = 0.943, support = 3.35, residual support = 44.4: O HA MET 11 - HN MET 11 2.71 +/- 0.27 96.734% * 66.0341% (0.95 3.37 44.88) = 98.436% kept HA ALA 12 - HN MET 11 5.25 +/- 0.66 3.218% * 31.5347% (0.73 2.10 12.13) = 1.564% kept HA GLU- 14 - HN MET 11 11.00 +/- 1.56 0.047% * 0.2511% (0.61 0.02 0.02) = 0.000% HA THR 39 - HN MET 11 21.65 +/- 2.90 0.001% * 0.1278% (0.31 0.02 0.02) = 0.000% HA ASP- 44 - HN MET 11 28.44 +/- 3.36 0.000% * 0.3822% (0.92 0.02 0.02) = 0.000% HA ILE 103 - HN MET 11 32.05 +/- 2.83 0.000% * 0.3164% (0.76 0.02 0.02) = 0.000% HB THR 77 - HN MET 11 35.18 +/- 3.82 0.000% * 0.3592% (0.87 0.02 0.02) = 0.000% HA GLU- 79 - HN MET 11 32.12 +/- 4.05 0.000% * 0.1554% (0.38 0.02 0.02) = 0.000% HA ASP- 86 - HN MET 11 37.53 +/- 3.51 0.000% * 0.2844% (0.69 0.02 0.02) = 0.000% HA SER 85 - HN MET 11 39.07 +/- 3.70 0.000% * 0.3592% (0.87 0.02 0.02) = 0.000% HA LEU 104 - HN MET 11 33.31 +/- 2.91 0.000% * 0.1032% (0.25 0.02 0.02) = 0.000% HA1 GLY 51 - HN MET 11 37.88 +/- 4.14 0.000% * 0.0922% (0.22 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 270 (4.31, 8.37, 125.10 ppm): 9 chemical-shift based assignments, quality = 0.549, support = 2.85, residual support = 12.2: O HA ALA 12 - HN ALA 12 2.69 +/- 0.28 47.768% * 58.8407% (0.71 2.38 12.33) = 57.937% kept O HA MET 11 - HN ALA 12 2.65 +/- 0.19 52.173% * 39.1117% (0.32 3.50 12.13) = 42.063% kept HA GLU- 14 - HN ALA 12 8.28 +/- 0.59 0.058% * 0.4980% (0.72 0.02 0.02) = 0.001% HA ASP- 44 - HN ALA 12 26.13 +/- 2.07 0.000% * 0.2052% (0.30 0.02 0.02) = 0.000% HA LEU 104 - HN ALA 12 31.36 +/- 2.22 0.000% * 0.3814% (0.55 0.02 0.02) = 0.000% HA ASP- 86 - HN ALA 12 35.29 +/- 2.87 0.000% * 0.4980% (0.72 0.02 0.02) = 0.000% HA ILE 103 - HN ALA 12 29.97 +/- 2.20 0.000% * 0.1245% (0.18 0.02 0.02) = 0.000% HB THR 77 - HN ALA 12 32.90 +/- 2.59 0.000% * 0.1703% (0.25 0.02 0.02) = 0.000% HA SER 85 - HN ALA 12 36.82 +/- 2.80 0.000% * 0.1703% (0.25 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 271 (4.33, 8.24, 114.58 ppm): 6 chemical-shift based assignments, quality = 0.137, support = 1.71, residual support = 5.18: O HA ALA 12 - HN SER 13 2.53 +/- 0.27 97.644% * 39.4167% (0.14 1.71 5.13) = 96.850% kept HA GLU- 14 - HN SER 13 4.80 +/- 0.48 2.355% * 53.1474% (0.20 1.58 6.65) = 3.150% kept HA PHE 59 - HN SER 13 22.69 +/- 1.62 0.000% * 1.7891% (0.53 0.02 0.02) = 0.000% HA LEU 104 - HN SER 13 29.03 +/- 1.63 0.000% * 1.7891% (0.53 0.02 0.02) = 0.000% HA TRP 87 - HN SER 13 32.74 +/- 1.99 0.000% * 3.3331% (0.98 0.02 0.02) = 0.000% HA ASP- 86 - HN SER 13 32.47 +/- 2.11 0.000% * 0.5247% (0.15 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 272 (3.87, 8.24, 114.58 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 2.06, residual support = 7.37: O QB SER 13 - HN SER 13 2.89 +/- 0.27 99.985% * 95.3815% (0.87 2.06 7.37) = 100.000% kept HB3 SER 37 - HN SER 13 15.74 +/- 2.53 0.008% * 1.0479% (0.98 0.02 0.02) = 0.000% HB THR 39 - HN SER 13 16.24 +/- 2.13 0.006% * 0.9587% (0.90 0.02 0.02) = 0.000% HB THR 118 - HN SER 13 27.29 +/- 1.49 0.000% * 0.9587% (0.90 0.02 0.02) = 0.000% HB3 SER 82 - HN SER 13 28.60 +/- 2.27 0.000% * 0.6052% (0.57 0.02 0.02) = 0.000% HA ILE 89 - HN SER 13 32.37 +/- 1.96 0.000% * 1.0479% (0.98 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 273 (4.43, 8.27, 122.56 ppm): 9 chemical-shift based assignments, quality = 0.806, support = 5.47, residual support = 51.1: O HA GLN 17 - HN VAL 18 2.56 +/- 0.06 99.737% * 98.3719% (0.81 5.47 51.13) = 100.000% kept HA GLU- 15 - HN VAL 18 7.16 +/- 0.25 0.215% * 0.1073% (0.24 0.02 0.02) = 0.000% HA VAL 42 - HN VAL 18 12.54 +/- 0.64 0.008% * 0.3973% (0.89 0.02 0.02) = 0.000% HA PRO 58 - HN VAL 18 10.25 +/- 0.62 0.026% * 0.0958% (0.21 0.02 0.02) = 0.000% HA THR 46 - HN VAL 18 13.75 +/- 1.38 0.005% * 0.3289% (0.74 0.02 0.02) = 0.000% HA SER 13 - HN VAL 18 12.92 +/- 0.95 0.007% * 0.1073% (0.24 0.02 0.02) = 0.000% HA SER 37 - HN VAL 18 18.83 +/- 1.00 0.001% * 0.3595% (0.81 0.02 0.02) = 0.000% HA PHE 55 - HN VAL 18 16.31 +/- 1.04 0.002% * 0.1468% (0.33 0.02 0.02) = 0.000% HA GLN 90 - HN VAL 18 22.04 +/- 1.11 0.000% * 0.0852% (0.19 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 274 (4.02, 8.27, 122.56 ppm): 8 chemical-shift based assignments, quality = 0.362, support = 5.74, residual support = 78.2: O HA VAL 18 - HN VAL 18 2.87 +/- 0.02 99.341% * 96.1887% (0.36 5.74 78.23) = 99.997% kept HA1 GLY 16 - HN VAL 18 6.70 +/- 0.08 0.623% * 0.4002% (0.43 0.02 0.02) = 0.003% HA VAL 70 - HN VAL 18 11.59 +/- 0.65 0.025% * 0.7743% (0.84 0.02 0.02) = 0.000% HB2 SER 37 - HN VAL 18 16.48 +/- 1.10 0.003% * 0.7147% (0.77 0.02 0.02) = 0.000% HA GLN 116 - HN VAL 18 16.73 +/- 0.84 0.003% * 0.7743% (0.84 0.02 0.02) = 0.000% HA LYS+ 33 - HN VAL 18 16.51 +/- 0.80 0.003% * 0.5053% (0.55 0.02 0.02) = 0.000% HA GLU- 29 - HN VAL 18 17.65 +/- 0.62 0.002% * 0.3670% (0.40 0.02 0.02) = 0.000% HB2 SER 82 - HN VAL 18 21.76 +/- 0.68 0.001% * 0.2755% (0.30 0.02 0.02) = 0.000% Distance limit 3.87 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 = 2.1, residual support = 6.59: O HA SER 13 - HN GLU- 14 2.42 +/- 0.17 98.750% * 49.0821% (0.67 2.10 6.65) = 98.788% kept HA GLU- 15 - HN GLU- 14 5.37 +/- 0.52 1.221% * 48.6899% (0.67 2.09 1.72) = 1.211% kept HA GLN 17 - HN GLU- 14 9.91 +/- 0.71 0.025% * 0.3510% (0.51 0.02 0.02) = 0.000% HA SER 37 - HN GLU- 14 15.60 +/- 2.56 0.002% * 0.3510% (0.51 0.02 0.02) = 0.000% HA LEU 40 - HN GLU- 14 18.07 +/- 1.76 0.001% * 0.4038% (0.58 0.02 0.02) = 0.000% HA PRO 58 - HN GLU- 14 20.23 +/- 1.18 0.000% * 0.4573% (0.66 0.02 0.02) = 0.000% HA THR 46 - HN GLU- 14 23.62 +/- 1.60 0.000% * 0.3871% (0.56 0.02 0.02) = 0.000% HA VAL 42 - HN GLU- 14 18.78 +/- 1.40 0.001% * 0.0957% (0.14 0.02 0.02) = 0.000% HA LEU 123 - HN GLU- 14 20.78 +/- 1.64 0.000% * 0.1076% (0.16 0.02 0.02) = 0.000% HA ILE 56 - HN GLU- 14 24.39 +/- 0.93 0.000% * 0.0746% (0.11 0.02 0.02) = 0.000% Distance limit 3.12 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 = 4.29, residual support = 18.4: HN GLN 17 - HN GLY 16 2.37 +/- 0.07 99.982% * 88.6486% (0.13 4.29 18.38) = 100.000% kept HN ALA 61 - HN GLY 16 12.14 +/- 0.57 0.006% * 3.0240% (0.97 0.02 0.02) = 0.000% HN THR 39 - HN GLY 16 12.54 +/- 2.11 0.011% * 0.4708% (0.15 0.02 0.02) = 0.000% HN TRP 27 - HN GLY 16 17.24 +/- 1.38 0.001% * 2.0958% (0.67 0.02 0.02) = 0.000% HE3 TRP 87 - HN GLY 16 23.48 +/- 1.67 0.000% * 2.8164% (0.90 0.02 0.02) = 0.000% HN ALA 91 - HN GLY 16 26.13 +/- 1.14 0.000% * 2.9444% (0.94 0.02 0.02) = 0.000% Distance limit 4.22 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 = 4.29, residual support = 18.4: T HN GLY 16 - HN GLN 17 2.37 +/- 0.07 100.000% * 99.8536% (1.00 10.00 4.29 18.38) = 100.000% kept HN SER 117 - HN GLN 17 20.99 +/- 0.70 0.000% * 0.0898% (0.90 1.00 0.02 0.02) = 0.000% HN SER 82 - HN GLN 17 23.03 +/- 0.57 0.000% * 0.0567% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.60 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 = 0.502, support = 2.59, residual support = 8.16: O HA GLU- 15 - HN GLY 16 2.60 +/- 0.22 97.430% * 29.7854% (0.47 2.58 7.57) = 94.512% kept HA GLN 17 - HN GLY 16 4.88 +/- 0.07 2.467% * 68.2945% (0.97 2.90 18.38) = 5.487% kept HA SER 13 - HN GLY 16 8.82 +/- 0.43 0.079% * 0.2313% (0.47 0.02 0.02) = 0.001% HA SER 37 - HN GLY 16 14.18 +/- 2.12 0.005% * 0.4709% (0.97 0.02 0.02) = 0.000% HA VAL 42 - HN GLY 16 13.12 +/- 1.31 0.007% * 0.3264% (0.67 0.02 0.02) = 0.000% HA LEU 40 - HN GLY 16 13.02 +/- 1.78 0.008% * 0.1467% (0.30 0.02 0.02) = 0.000% HA PRO 58 - HN GLY 16 14.73 +/- 0.73 0.004% * 0.2130% (0.44 0.02 0.02) = 0.000% HA THR 46 - HN GLY 16 19.17 +/- 0.86 0.001% * 0.4585% (0.94 0.02 0.02) = 0.000% HA PHE 55 - HN GLY 16 21.57 +/- 1.08 0.000% * 0.0733% (0.15 0.02 0.02) = 0.000% Distance limit 3.21 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 = 0.83, support = 0.0198, residual support = 0.0198: HA VAL 18 - HN GLY 16 6.56 +/- 0.16 74.114% * 12.6997% (0.90 0.02 0.02) = 84.651% kept HA VAL 70 - HN GLY 16 8.53 +/- 1.60 23.286% * 6.1679% (0.44 0.02 0.02) = 12.917% kept HA LYS+ 33 - HN GLY 16 13.38 +/- 2.24 1.674% * 10.5138% (0.75 0.02 0.02) = 1.583% kept HA GLU- 29 - HN GLY 16 16.77 +/- 2.06 0.322% * 12.3380% (0.87 0.02 0.02) = 0.358% HA GLN 32 - HN GLY 16 16.55 +/- 2.23 0.367% * 9.4500% (0.67 0.02 0.02) = 0.312% HA GLN 116 - HN GLY 16 19.00 +/- 0.85 0.127% * 6.1679% (0.44 0.02 0.02) = 0.070% HA SER 48 - HN GLY 16 22.56 +/- 0.89 0.046% * 12.6997% (0.90 0.02 0.02) = 0.052% HB2 SER 82 - HN GLY 16 24.70 +/- 1.42 0.026% * 13.2768% (0.94 0.02 0.02) = 0.031% HD2 PRO 52 - HN GLY 16 24.58 +/- 0.93 0.027% * 6.6964% (0.47 0.02 0.02) = 0.016% HA ALA 88 - HN GLY 16 28.11 +/- 1.19 0.011% * 9.9899% (0.71 0.02 0.02) = 0.010% Distance limit 3.37 A violated in 20 structures by 2.82 A, eliminated. Peak unassigned. Peak 280 (4.42, 7.69, 115.83 ppm): 9 chemical-shift based assignments, quality = 0.938, support = 4.96, residual support = 74.9: O HA GLN 17 - HN GLN 17 2.88 +/- 0.01 62.914% * 82.1997% (0.99 5.29 83.71) = 89.421% kept HA GLU- 15 - HN GLN 17 3.15 +/- 0.11 37.005% * 16.5337% (0.49 2.17 0.70) = 10.579% kept HA SER 13 - HN GLN 17 9.49 +/- 0.59 0.055% * 0.1526% (0.49 0.02 0.02) = 0.000% HA VAL 42 - HN GLN 17 13.02 +/- 0.80 0.008% * 0.2153% (0.69 0.02 0.02) = 0.000% HA SER 37 - HN GLN 17 15.78 +/- 1.69 0.003% * 0.3106% (0.99 0.02 0.02) = 0.000% HA PRO 58 - HN GLN 17 13.27 +/- 0.68 0.007% * 0.1405% (0.45 0.02 0.02) = 0.000% HA LEU 40 - HN GLN 17 14.02 +/- 1.23 0.006% * 0.0967% (0.31 0.02 0.02) = 0.000% HA THR 46 - HN GLN 17 17.43 +/- 0.94 0.001% * 0.3025% (0.97 0.02 0.02) = 0.000% HA PHE 55 - HN GLN 17 19.94 +/- 1.05 0.001% * 0.0484% (0.15 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 281 (7.45, 6.81, 112.50 ppm): 8 chemical-shift based assignments, quality = 0.699, support = 1.0, residual support = 83.7: O T HE21 GLN 17 - HE22 GLN 17 1.73 +/- 0.00 100.000% * 98.2610% (0.70 10.00 1.00 83.71) = 100.000% kept T HE21 GLN 17 - HE22 GLN 32 23.66 +/- 2.58 0.000% * 1.1303% (0.40 10.00 0.02 0.02) = 0.000% HN LEU 123 - HE22 GLN 17 21.25 +/- 1.73 0.000% * 0.1720% (0.61 1.00 0.02 0.02) = 0.000% HN ALA 124 - HE22 GLN 17 21.35 +/- 1.69 0.000% * 0.1876% (0.67 1.00 0.02 0.02) = 0.000% HN ALA 120 - HE22 GLN 17 22.00 +/- 1.57 0.000% * 0.0268% (0.10 1.00 0.02 0.02) = 0.000% HN LEU 123 - HE22 GLN 32 26.80 +/- 0.72 0.000% * 0.0989% (0.35 1.00 0.02 0.02) = 0.000% HN ALA 124 - HE22 GLN 32 27.34 +/- 1.09 0.000% * 0.1079% (0.38 1.00 0.02 0.02) = 0.000% HN ALA 120 - HE22 GLN 32 29.71 +/- 0.68 0.000% * 0.0154% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 2.42 A violated in 0 structures by 0.00 A, kept. Peak 282 (6.82, 7.45, 112.50 ppm): 5 chemical-shift based assignments, quality = 0.633, support = 1.0, residual support = 83.7: O HE22 GLN 17 - HE21 GLN 17 1.73 +/- 0.00 100.000% * 95.1713% (0.63 1.00 83.71) = 100.000% kept HD2 HIS 122 - HE21 GLN 17 18.10 +/- 1.23 0.000% * 1.4579% (0.48 0.02 0.02) = 0.000% HE22 GLN 116 - HE21 GLN 17 21.32 +/- 2.52 0.000% * 1.5412% (0.51 0.02 0.02) = 0.000% HE22 GLN 32 - HE21 GLN 17 23.66 +/- 2.58 0.000% * 1.0331% (0.34 0.02 0.02) = 0.000% HE22 GLN 90 - HE21 GLN 17 30.58 +/- 2.22 0.000% * 0.7966% (0.26 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 284 (4.01, 7.69, 115.83 ppm): 9 chemical-shift based assignments, quality = 0.319, support = 3.57, residual support = 25.9: O HA1 GLY 16 - HN GLN 17 3.21 +/- 0.02 91.408% * 22.9593% (0.22 3.48 18.38) = 77.176% kept HA VAL 18 - HN GLN 17 4.80 +/- 0.15 8.366% * 74.1741% (0.65 3.87 51.13) = 22.819% kept HA VAL 70 - HN GLN 17 9.64 +/- 1.19 0.174% * 0.5918% (1.00 0.02 0.02) = 0.004% HA LYS+ 33 - HN GLN 17 14.29 +/- 1.69 0.017% * 0.4955% (0.84 0.02 0.02) = 0.000% HB2 SER 37 - HN GLN 17 13.38 +/- 1.70 0.026% * 0.3121% (0.53 0.02 0.02) = 0.000% HA GLU- 29 - HN GLN 17 16.82 +/- 1.52 0.005% * 0.4075% (0.69 0.02 0.02) = 0.000% HA GLN 116 - HN GLN 17 18.47 +/- 0.78 0.003% * 0.5918% (1.00 0.02 0.02) = 0.000% HB2 SER 82 - HN GLN 17 23.60 +/- 0.93 0.001% * 0.3358% (0.57 0.02 0.02) = 0.000% HA SER 48 - HN GLN 17 20.47 +/- 1.01 0.001% * 0.1321% (0.22 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.02 A, kept. Peak 288 (5.57, 8.93, 131.32 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 2.58, residual support = 5.43: HA LEU 73 - HN ILE 19 2.47 +/- 0.35 100.000% *100.0000% (0.87 2.58 5.43) = 100.000% kept Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 289 (4.01, 8.93, 131.32 ppm): 9 chemical-shift based assignments, quality = 0.647, support = 4.82, residual support = 22.3: O HA VAL 18 - HN ILE 19 2.24 +/- 0.05 99.945% * 96.8589% (0.65 4.82 22.31) = 100.000% kept HA VAL 70 - HN ILE 19 10.21 +/- 0.52 0.012% * 0.6200% (1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HN ILE 19 8.53 +/- 0.54 0.035% * 0.1383% (0.22 0.02 0.02) = 0.000% HA LYS+ 33 - HN ILE 19 12.97 +/- 0.54 0.003% * 0.5190% (0.84 0.02 0.02) = 0.000% HA GLU- 29 - HN ILE 19 13.38 +/- 0.42 0.002% * 0.4268% (0.69 0.02 0.02) = 0.000% HB2 SER 37 - HN ILE 19 14.09 +/- 0.92 0.002% * 0.3269% (0.53 0.02 0.02) = 0.000% HA GLN 116 - HN ILE 19 18.13 +/- 0.55 0.000% * 0.6200% (1.00 0.02 0.02) = 0.000% HB2 SER 82 - HN ILE 19 18.01 +/- 0.62 0.000% * 0.3518% (0.57 0.02 0.02) = 0.000% HA SER 48 - HN ILE 19 16.11 +/- 0.72 0.001% * 0.1383% (0.22 0.02 0.02) = 0.000% Distance limit 2.91 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 = 6.51, residual support = 168.8: O HA ILE 19 - HN ILE 19 2.89 +/- 0.03 99.972% * 99.1064% (0.87 6.51 168.83) = 100.000% kept HA THR 26 - HN ILE 19 12.25 +/- 0.41 0.018% * 0.1845% (0.53 0.02 0.02) = 0.000% HA CYS 53 - HN ILE 19 15.32 +/- 0.64 0.005% * 0.3500% (1.00 0.02 0.02) = 0.000% HA GLU- 25 - HN ILE 19 15.49 +/- 0.28 0.004% * 0.2269% (0.65 0.02 0.02) = 0.000% HA SER 82 - HN ILE 19 19.24 +/- 0.39 0.001% * 0.0541% (0.15 0.02 0.02) = 0.000% HA GLU- 114 - HN ILE 19 20.87 +/- 0.50 0.001% * 0.0781% (0.22 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 291 (4.17, 8.71, 131.46 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 5.05, residual support = 25.6: O HA ILE 19 - HN ALA 20 2.28 +/- 0.05 99.986% * 98.9680% (0.97 5.05 25.57) = 100.000% kept HA THR 26 - HN ALA 20 10.53 +/- 0.38 0.011% * 0.1524% (0.38 0.02 0.02) = 0.000% HA GLU- 25 - HN ALA 20 14.02 +/- 0.26 0.002% * 0.3252% (0.80 0.02 0.02) = 0.000% HA CYS 53 - HN ALA 20 16.51 +/- 0.61 0.001% * 0.3981% (0.98 0.02 0.02) = 0.000% HA SER 82 - HN ALA 20 17.95 +/- 0.34 0.000% * 0.1013% (0.25 0.02 0.02) = 0.000% HA GLU- 114 - HN ALA 20 24.40 +/- 0.57 0.000% * 0.0550% (0.14 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 292 (4.63, 8.71, 131.46 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 3.15, residual support = 15.2: O HA ALA 20 - HN ALA 20 2.94 +/- 0.01 99.946% * 99.6547% (0.97 3.15 15.25) = 100.000% kept HA LEU 71 - HN ALA 20 10.34 +/- 0.43 0.054% * 0.3453% (0.53 0.02 0.02) = 0.000% Distance limit 4.17 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 = 3.75, residual support = 9.81: T HN LYS+ 74 - HN CYS 21 2.89 +/- 0.30 99.684% * 99.2410% (0.76 10.00 3.75 9.81) = 100.000% kept HN THR 46 - HN CYS 21 8.25 +/- 0.48 0.224% * 0.1299% (1.00 1.00 0.02 0.02) = 0.000% HN MET 92 - HN CYS 21 15.04 +/- 1.83 0.007% * 0.1228% (0.95 1.00 0.02 0.02) = 0.000% HN LYS+ 112 - HN ILE 119 9.87 +/- 0.19 0.076% * 0.0102% (0.08 1.00 0.02 0.02) = 0.000% T HN LYS+ 74 - HN ILE 119 17.52 +/- 0.60 0.002% * 0.3136% (0.24 10.00 0.02 0.02) = 0.000% HN THR 46 - HN ILE 119 17.45 +/- 0.50 0.003% * 0.0410% (0.32 1.00 0.02 0.02) = 0.000% HN MET 92 - HN ILE 119 18.60 +/- 0.37 0.002% * 0.0388% (0.30 1.00 0.02 0.02) = 0.000% HN MET 11 - HN CYS 21 23.52 +/- 3.73 0.001% * 0.0534% (0.41 1.00 0.02 0.02) = 0.000% HN LYS+ 112 - HN CYS 21 22.02 +/- 0.61 0.001% * 0.0324% (0.25 1.00 0.02 0.02) = 0.000% HN MET 11 - HN ILE 119 30.75 +/- 3.34 0.000% * 0.0169% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 3.81 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 = 3.01, residual support = 15.7: O HA ALA 20 - HN CYS 21 2.21 +/- 0.01 99.992% * 99.2737% (0.95 3.01 15.74) = 100.000% kept HA LEU 71 - HN CYS 21 11.17 +/- 0.54 0.006% * 0.1554% (0.22 0.02 0.02) = 0.000% HA ALA 20 - HN ILE 119 19.67 +/- 0.63 0.000% * 0.2086% (0.30 0.02 0.02) = 0.000% HA LEU 71 - HN ILE 119 15.51 +/- 0.69 0.001% * 0.0491% (0.07 0.02 0.02) = 0.000% HA LYS+ 102 - HN CYS 21 20.84 +/- 0.59 0.000% * 0.2380% (0.34 0.02 0.02) = 0.000% HA LYS+ 102 - HN ILE 119 17.78 +/- 0.27 0.000% * 0.0752% (0.11 0.02 0.02) = 0.000% Distance limit 2.89 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 2.79 +/- 0.03 99.989% * 98.9882% (0.83 3.84 41.02) = 100.000% kept HA SER 117 - HN ASP- 62 13.01 +/- 0.58 0.010% * 0.3883% (0.63 0.02 0.02) = 0.000% HB THR 26 - HN ASP- 62 22.57 +/- 0.63 0.000% * 0.5299% (0.85 0.02 0.02) = 0.000% HA SER 82 - HN ASP- 62 25.56 +/- 0.52 0.000% * 0.0936% (0.15 0.02 0.02) = 0.000% Distance limit 3.29 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 = 6.53: HA PHE 59 - HN ASP- 62 3.73 +/- 0.15 98.435% * 92.4913% (0.52 1.50 6.53) = 99.979% kept HA ILE 56 - HN ASP- 62 7.61 +/- 0.37 1.437% * 1.2332% (0.52 0.02 0.02) = 0.019% HA ASP- 113 - HN ASP- 62 13.68 +/- 0.64 0.043% * 2.0287% (0.86 0.02 0.02) = 0.001% HA LEU 123 - HN ASP- 62 12.57 +/- 0.78 0.073% * 0.9897% (0.42 0.02 0.02) = 0.001% HA LYS+ 99 - HN ASP- 62 18.11 +/- 0.63 0.008% * 1.6281% (0.69 0.02 0.02) = 0.000% HA ASN 35 - HN ASP- 62 22.27 +/- 0.62 0.002% * 1.3153% (0.56 0.02 0.02) = 0.000% HA TRP 87 - HN ASP- 62 23.08 +/- 0.51 0.002% * 0.3137% (0.13 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.05 A, kept. Peak 297 (7.32, 9.10, 120.75 ppm): 6 chemical-shift based assignments, quality = 0.687, support = 3.43, residual support = 24.1: HN THR 23 - HN HIS 22 1.91 +/- 0.12 99.935% * 97.3478% (0.69 3.43 24.06) = 99.999% kept HE3 TRP 27 - HN HIS 22 6.70 +/- 0.37 0.060% * 0.8256% (1.00 0.02 0.02) = 0.001% HN LYS+ 81 - HN HIS 22 10.25 +/- 0.62 0.004% * 0.1449% (0.18 0.02 0.02) = 0.000% QE PHE 95 - HN HIS 22 15.03 +/- 0.93 0.000% * 0.6008% (0.73 0.02 0.02) = 0.000% QD PHE 55 - HN HIS 22 22.37 +/- 0.98 0.000% * 0.8256% (1.00 0.02 0.02) = 0.000% HN LEU 67 - HN HIS 22 19.86 +/- 0.38 0.000% * 0.2554% (0.31 0.02 0.02) = 0.000% Distance limit 3.70 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 = 0.944, support = 0.02, residual support = 5.17: HA ALA 20 - HN HIS 22 6.07 +/- 0.15 99.270% * 62.6587% (0.95 0.02 5.18) = 99.823% kept HA LEU 71 - HN HIS 22 13.97 +/- 0.57 0.695% * 14.7469% (0.22 0.02 0.02) = 0.164% HA LYS+ 102 - HN HIS 22 22.95 +/- 0.63 0.035% * 22.5944% (0.34 0.02 0.02) = 0.013% Distance limit 3.75 A violated in 20 structures by 2.32 A, eliminated. Peak unassigned. Peak 299 (8.11, 7.33, 104.59 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 3.86, residual support = 14.3: T HN THR 26 - HN THR 23 4.31 +/- 0.16 94.814% * 99.8319% (0.69 10.00 3.86 14.25) = 99.997% kept HN LEU 80 - HN THR 23 7.20 +/- 0.63 5.096% * 0.0496% (0.34 1.00 0.02 4.05) = 0.003% HN ALA 34 - HN THR 23 14.04 +/- 0.16 0.081% * 0.0362% (0.25 1.00 0.02 0.02) = 0.000% HN CYS 53 - HN THR 23 20.26 +/- 0.74 0.009% * 0.0823% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.13 A, kept. Peak 300 (9.10, 7.33, 104.59 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 3.43, residual support = 24.1: T HN HIS 22 - HN THR 23 1.91 +/- 0.12 99.949% * 99.9047% (0.99 10.00 3.43 24.06) = 100.000% kept HN ASP- 76 - HN THR 23 7.17 +/- 0.64 0.051% * 0.0953% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 3.38 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 = 7.82, residual support = 40.1: T HN GLU- 25 - HN VAL 24 2.71 +/- 0.08 99.171% * 99.8571% (0.98 10.00 7.82 40.07) = 100.000% kept HN ASN 28 - HN VAL 24 6.04 +/- 0.09 0.822% * 0.0419% (0.41 1.00 0.02 13.27) = 0.000% HN ASP- 44 - HN VAL 24 13.45 +/- 0.43 0.007% * 0.1010% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.48 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 = 7.82, residual support = 40.1: T HN VAL 24 - HN GLU- 25 2.71 +/- 0.08 100.000% *100.0000% (1.00 10.00 7.82 40.07) = 100.000% kept Distance limit 3.24 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 = 5.42, residual support = 28.6: T HN THR 26 - HN GLU- 25 2.91 +/- 0.03 99.999% * 99.9840% (0.97 10.00 5.42 28.60) = 100.000% kept HN LEU 71 - HN GLU- 25 18.85 +/- 0.41 0.001% * 0.0160% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.36 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 = 5.39, residual support = 28.4: T HN GLU- 25 - HN THR 26 2.91 +/- 0.03 91.744% * 93.4528% (0.98 10.00 5.42 28.60) = 99.383% kept HN ASN 28 - HN THR 26 4.36 +/- 0.10 8.247% * 6.4527% (0.41 1.00 3.29 0.15) = 0.617% HN ASP- 44 - HN THR 26 13.64 +/- 0.38 0.009% * 0.0945% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 305 (7.74, 8.12, 116.43 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 4.41, residual support = 22.0: HN TRP 27 - HN THR 26 2.61 +/- 0.03 99.989% * 98.4379% (0.99 4.41 22.03) = 100.000% kept HD1 TRP 87 - HN THR 26 14.28 +/- 0.70 0.004% * 0.2735% (0.61 0.02 0.02) = 0.000% HN GLU- 36 - HN THR 26 14.75 +/- 0.20 0.003% * 0.1124% (0.25 0.02 0.02) = 0.000% HN THR 39 - HN THR 26 17.89 +/- 0.23 0.001% * 0.2917% (0.65 0.02 0.02) = 0.000% HE3 TRP 87 - HN THR 26 16.88 +/- 0.77 0.001% * 0.1692% (0.38 0.02 0.02) = 0.000% HN ALA 91 - HN THR 26 20.19 +/- 0.84 0.000% * 0.3446% (0.76 0.02 0.02) = 0.000% HN ALA 61 - HN THR 26 21.63 +/- 0.73 0.000% * 0.3097% (0.69 0.02 0.02) = 0.000% HN LYS+ 102 - HN THR 26 21.66 +/- 1.40 0.000% * 0.0610% (0.14 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 306 (7.34, 8.12, 116.43 ppm): 8 chemical-shift based assignments, quality = 0.958, support = 3.85, residual support = 14.4: HN THR 23 - HN THR 26 4.31 +/- 0.16 94.183% * 70.4134% (0.97 3.86 14.25) = 98.471% kept HE3 TRP 27 - HN THR 26 7.44 +/- 0.10 3.636% * 28.2171% (0.49 3.07 22.03) = 1.523% kept HD2 HIS 22 - HN THR 26 8.33 +/- 0.79 2.097% * 0.1693% (0.45 0.02 0.02) = 0.005% QE PHE 95 - HN THR 26 18.14 +/- 0.78 0.018% * 0.3573% (0.95 0.02 0.02) = 0.000% HD21 ASN 35 - HN THR 26 15.14 +/- 0.53 0.053% * 0.0511% (0.14 0.02 0.02) = 0.000% HN LEU 67 - HN THR 26 22.81 +/- 0.40 0.004% * 0.3487% (0.92 0.02 0.02) = 0.000% HD1 TRP 49 - HN THR 26 21.52 +/- 0.77 0.006% * 0.2291% (0.61 0.02 0.02) = 0.000% QD PHE 55 - HN THR 26 26.00 +/- 0.77 0.002% * 0.2139% (0.57 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.06 A, kept. Peak 307 (7.32, 7.73, 123.24 ppm): 12 chemical-shift based assignments, quality = 0.796, support = 3.93, residual support = 35.6: HN THR 23 - HN TRP 27 3.82 +/- 0.13 81.396% * 28.7879% (0.69 3.16 2.38) = 64.768% kept HE3 TRP 27 - HN TRP 27 4.93 +/- 0.09 18.080% * 70.5000% (1.00 5.34 96.70) = 35.232% kept HN LYS+ 81 - HN TRP 27 10.43 +/- 0.47 0.202% * 0.0464% (0.18 0.02 0.02) = 0.000% QE PHE 95 - HN TRP 27 15.93 +/- 0.78 0.017% * 0.1923% (0.73 0.02 0.02) = 0.000% QE PHE 95 - HN ALA 91 12.07 +/- 0.82 0.090% * 0.0238% (0.09 0.02 0.02) = 0.000% HN LYS+ 81 - HN ALA 91 10.85 +/- 0.30 0.160% * 0.0057% (0.02 0.02 0.02) = 0.000% QD PHE 55 - HN ALA 91 14.72 +/- 1.09 0.028% * 0.0327% (0.12 0.02 0.02) = 0.000% HE3 TRP 27 - HN ALA 91 16.42 +/- 0.82 0.013% * 0.0327% (0.12 0.02 0.02) = 0.000% QD PHE 55 - HN TRP 27 23.95 +/- 0.79 0.001% * 0.2643% (1.00 0.02 0.02) = 0.000% HN LEU 67 - HN TRP 27 20.79 +/- 0.34 0.003% * 0.0818% (0.31 0.02 0.02) = 0.000% HN THR 23 - HN ALA 91 17.55 +/- 0.87 0.009% * 0.0225% (0.08 0.02 0.02) = 0.000% HN LEU 67 - HN ALA 91 24.76 +/- 0.88 0.001% * 0.0101% (0.04 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 308 (8.12, 7.73, 123.24 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 4.41, residual support = 22.0: T HN THR 26 - HN TRP 27 2.61 +/- 0.03 99.997% * 99.8587% (0.97 10.00 4.41 22.03) = 100.000% kept T HN THR 26 - HN ALA 91 20.19 +/- 0.84 0.000% * 0.1234% (0.12 10.00 0.02 0.02) = 0.000% HN LEU 71 - HN TRP 27 15.12 +/- 0.43 0.003% * 0.0160% (0.15 1.00 0.02 0.02) = 0.000% HN LEU 71 - HN ALA 91 22.97 +/- 0.97 0.000% * 0.0020% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 309 (8.62, 7.73, 123.24 ppm): 8 chemical-shift based assignments, quality = 0.117, support = 6.75, residual support = 32.1: T HN GLN 90 - HN ALA 91 2.90 +/- 0.29 99.781% * 91.0962% (0.12 10.00 6.75 32.13) = 100.000% kept T HN GLN 90 - HN TRP 27 16.85 +/- 1.44 0.003% * 7.3725% (0.95 10.00 0.02 0.02) = 0.000% HN SER 82 - HN TRP 27 9.65 +/- 0.36 0.086% * 0.1735% (0.22 1.00 0.02 0.02) = 0.000% HN GLY 109 - HN ALA 91 9.30 +/- 0.67 0.100% * 0.0507% (0.07 1.00 0.02 0.02) = 0.000% HN ILE 103 - HN TRP 27 19.50 +/- 0.65 0.001% * 0.7794% (1.00 1.00 0.02 0.02) = 0.000% HN SER 82 - HN ALA 91 11.66 +/- 0.21 0.027% * 0.0214% (0.03 1.00 0.02 0.02) = 0.000% HN GLY 109 - HN TRP 27 21.37 +/- 0.41 0.001% * 0.4100% (0.53 1.00 0.02 0.02) = 0.000% HN ILE 103 - HN ALA 91 21.13 +/- 1.30 0.001% * 0.0963% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 310 (8.80, 7.73, 123.24 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 5.18, residual support = 49.2: T HN ASN 28 - HN TRP 27 2.72 +/- 0.07 90.198% * 99.7328% (0.99 10.00 5.18 49.18) = 99.996% kept HN GLU- 25 - HN TRP 27 3.95 +/- 0.08 9.772% * 0.0378% (0.38 1.00 0.02 0.24) = 0.004% HN ASP- 44 - HN TRP 27 11.10 +/- 0.35 0.020% * 0.0414% (0.41 1.00 0.02 0.02) = 0.000% T HN ASN 28 - HN ALA 91 18.62 +/- 0.90 0.001% * 0.1232% (0.12 10.00 0.02 0.02) = 0.000% HN ASP- 44 - HN ALA 91 13.53 +/- 0.94 0.007% * 0.0051% (0.05 1.00 0.02 0.02) = 0.000% HN ASN 69 - HN TRP 27 20.55 +/- 0.34 0.000% * 0.0490% (0.49 1.00 0.02 0.02) = 0.000% HN GLU- 25 - HN ALA 91 19.08 +/- 0.89 0.001% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% HN ASN 69 - HN ALA 91 27.56 +/- 1.13 0.000% * 0.0061% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 311 (7.18, 10.20, 129.00 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 2.0, residual support = 96.7: O HD1 TRP 27 - HE1 TRP 27 2.64 +/- 0.00 99.899% * 96.5367% (0.76 2.00 96.70) = 99.999% kept HE21 GLN 30 - HE1 TRP 27 9.48 +/- 1.94 0.098% * 1.2548% (0.99 0.02 0.02) = 0.001% QD PHE 59 - HE1 TRP 27 16.17 +/- 0.66 0.002% * 0.9675% (0.76 0.02 0.02) = 0.000% HH2 TRP 49 - HE1 TRP 27 19.60 +/- 1.68 0.001% * 1.2410% (0.98 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 312 (6.73, 10.20, 129.00 ppm): 2 chemical-shift based assignments, quality = 0.448, support = 1.2, residual support = 96.7: O HZ2 TRP 27 - HE1 TRP 27 2.85 +/- 0.00 99.998% * 98.2229% (0.45 1.20 96.70) = 100.000% kept HZ PHE 72 - HE1 TRP 27 17.39 +/- 0.93 0.002% * 1.7771% (0.49 0.02 0.02) = 0.000% Distance limit 3.82 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 = 5.35, residual support = 30.9: HN GLU- 29 - HN ASN 28 2.57 +/- 0.08 93.464% * 66.1710% (0.98 5.42 31.69) = 96.589% kept HN GLN 30 - HN ASN 28 4.04 +/- 0.13 6.521% * 33.4899% (0.80 3.36 8.36) = 3.411% kept HN ASP- 86 - HN ASN 28 11.49 +/- 0.41 0.012% * 0.2161% (0.87 0.02 0.02) = 0.000% HN GLU- 14 - HN ASN 28 19.27 +/- 2.51 0.001% * 0.0555% (0.22 0.02 0.02) = 0.000% HN VAL 18 - HN ASN 28 16.78 +/- 0.27 0.001% * 0.0337% (0.14 0.02 0.02) = 0.000% HE1 HIS 122 - HN ASN 28 21.23 +/- 1.86 0.000% * 0.0337% (0.14 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 314 (7.74, 8.80, 115.33 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 5.18, residual support = 49.2: HN TRP 27 - HN ASN 28 2.72 +/- 0.07 99.952% * 98.6675% (0.99 5.18 49.18) = 100.000% kept HD1 TRP 87 - HN ASN 28 11.50 +/- 0.62 0.019% * 0.2333% (0.61 0.02 0.02) = 0.000% HN GLU- 36 - HN ASN 28 12.04 +/- 0.17 0.014% * 0.0959% (0.25 0.02 0.02) = 0.000% HE3 TRP 87 - HN ASN 28 13.20 +/- 0.73 0.008% * 0.1443% (0.38 0.02 0.02) = 0.000% HN THR 39 - HN ASN 28 15.02 +/- 0.20 0.004% * 0.2488% (0.65 0.02 0.02) = 0.000% HN ALA 91 - HN ASN 28 18.62 +/- 0.90 0.001% * 0.2939% (0.76 0.02 0.02) = 0.000% HN ALA 61 - HN ASN 28 20.23 +/- 0.78 0.001% * 0.2642% (0.69 0.02 0.02) = 0.000% HN LYS+ 102 - HN ASN 28 17.49 +/- 1.40 0.002% * 0.0521% (0.14 0.02 0.02) = 0.000% Distance limit 3.45 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 = 0.408, support = 5.32, residual support = 48.8: HD1 TRP 27 - HN ASN 28 3.63 +/- 0.13 95.477% * 83.8710% (0.41 5.37 49.18) = 99.155% kept HE21 GLN 30 - HN ASN 28 7.51 +/- 1.78 4.517% * 15.1143% (0.76 0.52 8.36) = 0.845% QD PHE 59 - HN ASN 28 18.77 +/- 0.55 0.005% * 0.3127% (0.41 0.02 0.02) = 0.000% HH2 TRP 49 - HN ASN 28 23.47 +/- 1.60 0.001% * 0.7020% (0.92 0.02 0.02) = 0.000% Distance limit 3.93 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 = 5.74, residual support = 103.9: HD22 ASN 28 - HN ASN 28 2.10 +/- 0.18 99.999% * 99.9339% (0.92 5.74 103.93) = 100.000% kept QE PHE 72 - HN ASN 28 15.61 +/- 0.39 0.001% * 0.0661% (0.18 0.02 0.02) = 0.000% Distance limit 4.64 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 = 2.61, residual support = 103.9: O HD22 ASN 28 - HD21 ASN 28 1.73 +/- 0.00 100.000% * 99.6512% (0.98 2.61 103.93) = 100.000% kept QE PHE 72 - HD21 ASN 28 16.36 +/- 0.61 0.000% * 0.3488% (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 = 1.39, residual support = 4.11: HA GLU- 25 - HD21 ASN 28 4.37 +/- 0.03 98.489% * 96.8771% (1.00 1.39 4.11) = 99.987% kept HA SER 82 - HD21 ASN 28 8.89 +/- 0.35 1.418% * 0.7899% (0.57 0.02 0.02) = 0.012% HA ILE 19 - HD21 ASN 28 14.19 +/- 0.20 0.084% * 1.3198% (0.95 0.02 0.02) = 0.001% HA CYS 53 - HD21 ASN 28 20.86 +/- 0.69 0.008% * 1.0132% (0.73 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.18 A, kept. Peak 319 (4.14, 8.80, 115.33 ppm): 8 chemical-shift based assignments, quality = 0.829, support = 5.94, residual support = 100.3: O HA ASN 28 - HN ASN 28 2.78 +/- 0.02 93.640% * 64.3211% (0.84 6.00 103.93) = 96.487% kept HA THR 26 - HN ASN 28 4.38 +/- 0.17 6.344% * 34.5732% (0.65 4.16 0.15) = 3.513% kept HA ALA 34 - HN ASN 28 12.58 +/- 0.21 0.011% * 0.2477% (0.97 0.02 0.02) = 0.000% HA1 GLY 101 - HN ASN 28 15.76 +/- 2.52 0.004% * 0.2561% (1.00 0.02 0.02) = 0.000% HA LEU 115 - HN ASN 28 22.95 +/- 0.45 0.000% * 0.2227% (0.87 0.02 0.02) = 0.000% HA GLU- 114 - HN ASN 28 26.54 +/- 0.46 0.000% * 0.2428% (0.95 0.02 0.02) = 0.000% HA ARG+ 54 - HN ASN 28 24.14 +/- 1.22 0.000% * 0.0792% (0.31 0.02 0.02) = 0.000% HA ALA 124 - HN ASN 28 27.24 +/- 1.05 0.000% * 0.0572% (0.22 0.02 0.02) = 0.000% Distance limit 3.34 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 = 0.922, support = 4.66, residual support = 92.6: O HA TRP 27 - HN TRP 27 2.78 +/- 0.02 56.126% * 92.6719% (0.97 4.74 96.70) = 94.988% kept O HA ALA 91 - HN ALA 91 2.90 +/- 0.03 43.858% * 6.2578% (0.10 3.12 14.17) = 5.012% kept HA PRO 52 - HN ALA 91 12.54 +/- 1.30 0.009% * 0.0344% (0.08 0.02 0.02) = 0.000% HA ALA 91 - HN TRP 27 18.13 +/- 1.44 0.001% * 0.3245% (0.80 0.02 0.02) = 0.000% HA VAL 107 - HN ALA 91 14.41 +/- 0.89 0.003% * 0.0324% (0.08 0.02 0.02) = 0.000% HA VAL 107 - HN TRP 27 22.02 +/- 0.31 0.000% * 0.2622% (0.65 0.02 0.02) = 0.000% HA TRP 27 - HN ALA 91 17.71 +/- 0.78 0.001% * 0.0483% (0.12 0.02 0.02) = 0.000% HA PRO 52 - HN TRP 27 25.02 +/- 0.59 0.000% * 0.2784% (0.69 0.02 0.02) = 0.000% HA LYS+ 111 - HN ALA 91 15.33 +/- 0.48 0.002% * 0.0099% (0.02 0.02 0.02) = 0.000% HA LYS+ 111 - HN TRP 27 26.76 +/- 0.31 0.000% * 0.0802% (0.20 0.02 0.02) = 0.000% Distance limit 3.65 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 = 4.41, residual support = 22.0: HB THR 26 - HN TRP 27 3.33 +/- 0.07 99.873% * 98.9937% (0.99 4.41 22.03) = 100.000% kept HA SER 82 - HN TRP 27 11.18 +/- 0.34 0.071% * 0.0794% (0.18 0.02 0.02) = 0.000% HA SER 82 - HN ALA 91 11.80 +/- 0.21 0.051% * 0.0098% (0.02 0.02 0.02) = 0.000% HA ASP- 62 - HN TRP 27 22.77 +/- 0.48 0.001% * 0.4376% (0.97 0.02 0.02) = 0.000% HB THR 26 - HN ALA 91 20.58 +/- 0.82 0.002% * 0.0555% (0.12 0.02 0.02) = 0.000% HA SER 117 - HN TRP 27 28.59 +/- 0.37 0.000% * 0.3292% (0.73 0.02 0.02) = 0.000% HA ASP- 62 - HN ALA 91 23.02 +/- 0.68 0.001% * 0.0541% (0.12 0.02 0.02) = 0.000% HA SER 117 - HN ALA 91 23.61 +/- 0.79 0.001% * 0.0407% (0.09 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.06 A, kept. Peak 322 (4.77, 8.12, 116.43 ppm): 1 chemical-shift based assignment, quality = 0.154, support = 0.02, residual support = 0.02: HA ASP- 105 - HN THR 26 24.87 +/- 0.42 100.000% *100.0000% (0.15 0.02 0.02) = 100.000% kept Distance limit 4.22 A violated in 20 structures by 20.65 A, eliminated. Peak unassigned. Peak 323 (4.20, 8.12, 116.43 ppm): 6 chemical-shift based assignments, quality = 0.197, support = 4.28, residual support = 34.9: O HB THR 26 - HN THR 26 1.96 +/- 0.01 97.590% * 17.5361% (0.15 4.16 35.58) = 89.721% kept O HA GLU- 25 - HN THR 26 3.63 +/- 0.00 2.406% * 81.4802% (0.57 5.27 28.60) = 10.279% kept HA SER 82 - HN THR 26 12.08 +/- 0.48 0.002% * 0.5447% (1.00 0.02 0.02) = 0.000% HA ILE 19 - HN THR 26 12.45 +/- 0.36 0.002% * 0.1862% (0.34 0.02 0.02) = 0.000% HA ASP- 62 - HN THR 26 24.86 +/- 0.51 0.000% * 0.1685% (0.31 0.02 0.02) = 0.000% HA CYS 53 - HN THR 26 22.94 +/- 0.55 0.000% * 0.0842% (0.15 0.02 0.02) = 0.000% Distance limit 2.93 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 = 0.635, support = 3.11, residual support = 6.48: HB THR 23 - HN GLU- 25 3.11 +/- 0.27 87.685% * 29.7698% (0.53 2.93 6.48) = 76.058% kept HA THR 23 - HN GLU- 25 4.43 +/- 0.15 11.823% * 69.4927% (0.98 3.67 6.48) = 23.938% kept HA LEU 80 - HN GLU- 25 7.60 +/- 0.52 0.483% * 0.2651% (0.69 0.02 0.02) = 0.004% HA ASP- 78 - HN GLU- 25 14.58 +/- 0.51 0.009% * 0.3651% (0.95 0.02 0.02) = 0.000% HA ASP- 105 - HN GLU- 25 25.06 +/- 0.51 0.000% * 0.1073% (0.28 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.01 A, kept. Peak 325 (4.19, 8.78, 120.28 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 6.01, residual support = 127.3: O HA GLU- 25 - HN GLU- 25 2.72 +/- 0.01 99.946% * 99.2692% (0.87 6.01 127.34) = 100.000% kept HA SER 82 - HN GLU- 25 9.76 +/- 0.58 0.050% * 0.3415% (0.90 0.02 0.02) = 0.000% HA ILE 19 - HN GLU- 25 14.70 +/- 0.30 0.004% * 0.2463% (0.65 0.02 0.02) = 0.000% HA CYS 53 - HN GLU- 25 23.23 +/- 0.60 0.000% * 0.1429% (0.38 0.02 0.02) = 0.000% Distance limit 3.32 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 = 0.69, support = 5.08, residual support = 25.3: O HA THR 23 - HN VAL 24 2.33 +/- 0.09 80.314% * 74.9077% (0.73 5.06 25.33) = 92.903% kept HB THR 23 - HN VAL 24 3.04 +/- 0.26 18.761% * 24.4878% (0.22 5.39 25.33) = 7.095% kept HA LEU 80 - HN VAL 24 5.10 +/- 0.51 0.917% * 0.1392% (0.34 0.02 8.77) = 0.002% HA ASP- 78 - HN VAL 24 11.97 +/- 0.50 0.005% * 0.3938% (0.97 0.02 0.02) = 0.000% HA PHE 45 - HN VAL 24 12.60 +/- 0.43 0.003% * 0.0715% (0.18 0.02 0.02) = 0.000% Distance limit 2.99 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 = 0.737, support = 3.41, residual support = 19.4: O HA THR 23 - HN THR 23 2.88 +/- 0.04 80.345% * 31.7843% (0.61 3.11 19.40) = 66.533% kept O HB THR 23 - HN THR 23 3.68 +/- 0.10 19.033% * 67.4818% (1.00 4.01 19.40) = 33.462% kept HA LEU 80 - HN THR 23 6.64 +/- 0.51 0.609% * 0.3188% (0.95 0.02 4.05) = 0.005% HA ASP- 78 - HN THR 23 12.41 +/- 0.64 0.013% * 0.1040% (0.31 0.02 0.02) = 0.000% HA ASP- 105 - HN THR 23 24.03 +/- 0.44 0.000% * 0.3111% (0.92 0.02 0.02) = 0.000% Distance limit 3.61 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 7.45 +/- 0.20 98.374% * 46.5057% (0.73 0.02 0.02) = 98.134% kept HA LEU 71 - HN THR 23 14.87 +/- 0.62 1.626% * 53.4943% (0.84 0.02 0.02) = 1.866% kept Distance limit 3.79 A violated in 20 structures by 3.65 A, eliminated. Peak unassigned. Peak 329 (4.22, 7.33, 104.59 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 2.25, residual support = 14.3: HB THR 26 - HN THR 23 3.52 +/- 0.18 99.911% * 98.3538% (0.99 2.25 14.25) = 100.000% kept HA SER 82 - HN THR 23 11.52 +/- 0.42 0.087% * 0.1545% (0.18 0.02 0.02) = 0.000% HA ASP- 62 - HN THR 23 22.19 +/- 0.58 0.002% * 0.8513% (0.97 0.02 0.02) = 0.000% HA SER 117 - HN THR 23 29.22 +/- 0.54 0.000% * 0.6405% (0.73 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.06 A, kept. Peak 330 (7.61, 6.97, 111.81 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 2.61, residual support = 103.9: O HD21 ASN 28 - HD22 ASN 28 1.73 +/- 0.00 99.928% * 98.3130% (0.98 2.61 103.93) = 99.999% kept HZ2 TRP 87 - HD22 ASN 28 6.22 +/- 0.85 0.072% * 0.7608% (0.99 0.02 0.02) = 0.001% QE PHE 60 - HD22 ASN 28 12.62 +/- 0.60 0.001% * 0.3737% (0.49 0.02 0.02) = 0.000% HN LEU 63 - HD22 ASN 28 20.13 +/- 0.61 0.000% * 0.3156% (0.41 0.02 0.02) = 0.000% HN ILE 56 - HD22 ASN 28 22.54 +/- 0.92 0.000% * 0.2369% (0.31 0.02 0.02) = 0.000% Distance limit 2.41 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 = 5.42, residual support = 31.7: T HN ASN 28 - HN GLU- 29 2.57 +/- 0.08 99.329% * 99.7796% (0.76 10.00 5.42 31.69) = 99.999% kept HN GLU- 25 - HN GLU- 29 5.96 +/- 0.16 0.663% * 0.0948% (0.73 1.00 0.02 0.15) = 0.001% HN ASP- 44 - HN GLU- 29 12.42 +/- 0.27 0.008% * 0.0998% (0.76 1.00 0.02 0.02) = 0.000% HN ASN 69 - HN GLU- 29 19.56 +/- 0.40 0.001% * 0.0258% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 332 (7.84, 8.31, 118.54 ppm): 10 chemical-shift based assignments, quality = 0.726, support = 7.02, residual support = 50.9: T HN LEU 31 - HN GLN 30 2.52 +/- 0.09 99.991% * 98.4622% (0.73 10.00 7.02 50.91) = 100.000% kept T HN PHE 55 - HN GLN 30 25.07 +/- 0.87 0.000% * 1.3086% (0.97 10.00 0.02 0.02) = 0.000% HN ALA 88 - HN GLN 30 17.53 +/- 0.45 0.001% * 0.0713% (0.53 1.00 0.02 0.02) = 0.000% HN LEU 31 - HN LYS+ 99 13.05 +/- 0.58 0.006% * 0.0065% (0.05 1.00 0.02 0.02) = 0.000% HN ASP- 62 - HN GLN 30 20.05 +/- 0.71 0.000% * 0.0877% (0.65 1.00 0.02 0.02) = 0.000% HN ARG+ 54 - HN GLN 30 24.36 +/- 0.88 0.000% * 0.0419% (0.31 1.00 0.02 0.02) = 0.000% HN ASP- 62 - HN LYS+ 99 18.88 +/- 0.53 0.001% * 0.0058% (0.04 1.00 0.02 0.02) = 0.000% HN ALA 88 - HN LYS+ 99 19.38 +/- 0.40 0.001% * 0.0047% (0.03 1.00 0.02 0.02) = 0.000% HN PHE 55 - HN LYS+ 99 24.79 +/- 0.65 0.000% * 0.0086% (0.06 1.00 0.02 0.02) = 0.000% HN ARG+ 54 - HN LYS+ 99 25.60 +/- 0.61 0.000% * 0.0027% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.24 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 = 5.83, residual support = 44.7: T HN LEU 31 - HN GLN 32 2.63 +/- 0.12 99.942% * 99.0995% (0.98 10.00 5.83 44.75) = 100.000% kept HN LYS+ 38 - HN GLN 32 9.18 +/- 0.11 0.057% * 0.0225% (0.22 1.00 0.02 0.02) = 0.000% T HN PHE 55 - HN GLN 32 27.10 +/- 0.90 0.000% * 0.6945% (0.69 10.00 0.02 0.02) = 0.000% HN ASP- 62 - HN GLN 32 21.51 +/- 0.74 0.000% * 0.0956% (0.95 1.00 0.02 0.02) = 0.000% HN ALA 88 - HN GLN 32 18.22 +/- 0.40 0.001% * 0.0225% (0.22 1.00 0.02 0.02) = 0.000% HN ARG+ 54 - HN GLN 32 26.69 +/- 0.88 0.000% * 0.0654% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.52 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 = 42.9: O HE22 GLN 32 - HE21 GLN 32 1.73 +/- 0.00 100.000% * 94.7686% (0.87 1.00 42.85) = 100.000% kept HE22 GLN 17 - HE21 GLN 32 22.99 +/- 2.25 0.000% * 2.1418% (0.98 0.02 0.02) = 0.000% HD2 HIS 122 - HE21 GLN 32 23.56 +/- 0.77 0.000% * 0.6744% (0.31 0.02 0.02) = 0.000% HE22 GLN 90 - HE21 GLN 32 29.18 +/- 2.64 0.000% * 1.6699% (0.76 0.02 0.02) = 0.000% HE22 GLN 116 - HE21 GLN 32 32.89 +/- 1.08 0.000% * 0.7453% (0.34 0.02 0.02) = 0.000% Distance limit 2.55 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 = 42.9: O T HE21 GLN 32 - HE22 GLN 32 1.73 +/- 0.00 99.989% * 97.8537% (0.83 10.00 1.00 42.85) = 100.000% kept HN ALA 84 - HE22 GLN 90 10.05 +/- 2.31 0.010% * 0.0885% (0.38 1.00 0.02 0.02) = 0.000% HN LEU 63 - HE22 GLN 17 13.48 +/- 1.59 0.001% * 0.0170% (0.07 1.00 0.02 0.02) = 0.000% HN ALA 84 - HE22 GLN 32 20.10 +/- 0.97 0.000% * 0.2322% (0.99 1.00 0.02 0.02) = 0.000% HN LYS+ 111 - HE22 GLN 90 18.56 +/- 2.06 0.000% * 0.0885% (0.38 1.00 0.02 0.02) = 0.000% T HE21 GLN 32 - HE22 GLN 17 22.99 +/- 2.25 0.000% * 0.2347% (0.10 10.00 0.02 0.02) = 0.000% HN ILE 56 - HE22 GLN 90 19.37 +/- 1.96 0.000% * 0.0648% (0.28 1.00 0.02 0.02) = 0.000% T HE21 GLN 32 - HE22 GLN 90 29.18 +/- 2.64 0.000% * 0.7458% (0.32 10.00 0.02 0.02) = 0.000% HN ILE 56 - HE22 GLN 17 19.35 +/- 2.23 0.000% * 0.0204% (0.09 1.00 0.02 0.02) = 0.000% HN LEU 63 - HE22 GLN 32 25.79 +/- 0.76 0.000% * 0.1421% (0.61 1.00 0.02 0.02) = 0.000% HN LYS+ 111 - HE22 GLN 32 31.00 +/- 0.68 0.000% * 0.2322% (0.99 1.00 0.02 0.02) = 0.000% HN LEU 63 - HE22 GLN 90 25.79 +/- 1.45 0.000% * 0.0542% (0.23 1.00 0.02 0.02) = 0.000% HN LYS+ 111 - HE22 GLN 17 23.92 +/- 2.18 0.000% * 0.0278% (0.12 1.00 0.02 0.02) = 0.000% HN ILE 56 - HE22 GLN 32 31.20 +/- 0.91 0.000% * 0.1701% (0.73 1.00 0.02 0.02) = 0.000% HN ALA 84 - HE22 GLN 17 24.15 +/- 1.56 0.000% * 0.0278% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 3.05 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 = 45.6: HN GLU- 36 - HN ASN 35 2.30 +/- 0.01 98.891% * 98.6559% (0.90 5.30 45.64) = 99.995% kept HN THR 39 - HN ASN 35 4.87 +/- 0.07 1.090% * 0.4007% (0.97 0.02 0.02) = 0.004% HN LYS+ 102 - HN ASN 35 10.58 +/- 1.55 0.015% * 0.3015% (0.73 0.02 0.02) = 0.000% HN TRP 27 - HN ASN 35 12.78 +/- 0.18 0.003% * 0.1707% (0.41 0.02 0.02) = 0.000% HD1 TRP 87 - HN ASN 35 17.57 +/- 0.32 0.000% * 0.4070% (0.98 0.02 0.02) = 0.000% HN ALA 91 - HN ASN 35 25.21 +/- 1.04 0.000% * 0.0641% (0.15 0.02 0.02) = 0.000% Distance limit 3.24 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 54.16) = 100.000% kept Distance limit 2.45 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 99.579% * 97.7082% (0.98 4.26 54.16) = 99.999% kept HA LYS+ 99 - HN ASN 35 8.55 +/- 0.48 0.146% * 0.4197% (0.90 0.02 0.02) = 0.001% HA LEU 40 - HN ASN 35 7.71 +/- 0.29 0.261% * 0.2278% (0.49 0.02 0.02) = 0.001% HA GLU- 15 - HN ASN 35 14.36 +/- 2.09 0.010% * 0.1444% (0.31 0.02 0.02) = 0.000% HA LEU 123 - HN ASN 35 18.51 +/- 0.75 0.001% * 0.4669% (1.00 0.02 0.02) = 0.000% HA SER 13 - HN ASN 35 18.78 +/- 2.52 0.002% * 0.1444% (0.31 0.02 0.02) = 0.000% HA ILE 56 - HN ASN 35 24.65 +/- 1.10 0.000% * 0.4638% (0.99 0.02 0.02) = 0.000% HA PRO 58 - HN ASN 35 24.01 +/- 0.80 0.000% * 0.1596% (0.34 0.02 0.02) = 0.000% HA ASP- 113 - HN ASN 35 28.44 +/- 0.48 0.000% * 0.2650% (0.57 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 342 (7.19, 6.64, 111.61 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 2.53, residual support = 161.9: O HE21 GLN 30 - HE22 GLN 30 1.73 +/- 0.00 99.985% * 97.6675% (0.90 2.53 161.89) = 100.000% kept HD1 TRP 27 - HE22 GLN 30 8.22 +/- 1.34 0.015% * 0.8536% (0.99 0.02 0.02) = 0.000% QD PHE 59 - HE22 GLN 30 14.81 +/- 0.82 0.000% * 0.8536% (0.99 0.02 0.02) = 0.000% HH2 TRP 49 - HE22 GLN 30 23.13 +/- 1.66 0.000% * 0.6254% (0.73 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 343 (6.64, 7.18, 111.61 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 2.53, residual support = 161.9: O T HE22 GLN 30 - HE21 GLN 30 1.73 +/- 0.00 100.000% * 99.8775% (0.92 10.00 2.53 161.89) = 100.000% kept HD22 ASN 69 - HE21 GLN 30 15.32 +/- 1.63 0.000% * 0.0656% (0.61 1.00 0.02 0.02) = 0.000% HN TRP 49 - HE21 GLN 30 20.26 +/- 1.85 0.000% * 0.0569% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 2.71 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 = 0.233, support = 0.0198, residual support = 0.0198: HA VAL 42 - HN GLN 30 11.80 +/- 0.30 6.125% * 6.4793% (0.25 0.02 0.02) = 42.258% kept HA VAL 42 - HN LYS+ 99 7.50 +/- 0.28 90.482% * 0.4257% (0.02 0.02 0.02) = 41.016% kept HA GLN 90 - HN GLN 30 19.85 +/- 0.53 0.272% * 25.0767% (0.97 0.02 0.02) = 7.271% kept HA ALA 110 - HN GLN 30 22.81 +/- 0.36 0.117% * 25.9267% (1.00 0.02 0.02) = 3.219% kept HA VAL 107 - HN GLN 30 21.36 +/- 0.36 0.172% * 8.8635% (0.34 0.02 0.02) = 1.626% kept HA ALA 91 - HN GLN 30 20.72 +/- 1.35 0.219% * 5.7850% (0.22 0.02 0.02) = 1.347% kept HA VAL 107 - HN LYS+ 99 14.18 +/- 0.20 2.016% * 0.5823% (0.02 0.02 0.02) = 1.250% kept HA PHE 55 - HN GLN 30 26.19 +/- 1.14 0.051% * 21.7040% (0.84 0.02 0.02) = 1.189% kept HA ALA 110 - HN LYS+ 99 19.68 +/- 0.36 0.285% * 1.7034% (0.07 0.02 0.02) = 0.518% HA GLN 90 - HN LYS+ 99 23.65 +/- 0.43 0.094% * 1.6475% (0.06 0.02 0.02) = 0.166% HA PHE 55 - HN LYS+ 99 25.09 +/- 0.85 0.066% * 1.4259% (0.05 0.02 0.02) = 0.100% HA ALA 91 - HN LYS+ 99 23.39 +/- 0.32 0.100% * 0.3801% (0.01 0.02 0.02) = 0.040% Distance limit 4.11 A violated in 20 structures by 3.27 A, eliminated. Peak unassigned. Peak 346 (8.09, 7.95, 120.58 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 4.98, residual support = 37.7: HN ALA 34 - HN LYS+ 33 2.70 +/- 0.10 50.058% * 80.3370% (0.90 4.91 43.27) = 80.950% kept HN GLN 32 - HN LYS+ 33 2.70 +/- 0.09 49.942% * 18.9494% (0.20 5.25 14.19) = 19.050% kept HN LEU 80 - HN LYS+ 33 17.41 +/- 0.27 0.001% * 0.3521% (0.97 0.02 0.02) = 0.000% HN CYS 53 - HN LYS+ 33 26.10 +/- 0.63 0.000% * 0.3616% (0.99 0.02 0.02) = 0.000% Distance limit 2.99 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 54.16) = 100.000% kept HD2 HIS 22 - HD22 ASN 35 21.44 +/- 1.02 0.000% * 1.3134% (1.00 0.02 0.02) = 0.000% HN LEU 67 - HD22 ASN 35 20.97 +/- 0.67 0.000% * 0.9559% (0.73 0.02 0.02) = 0.000% HN THR 23 - HD22 ASN 35 18.97 +/- 0.67 0.000% * 0.4490% (0.34 0.02 0.02) = 0.000% QE PHE 95 - HD22 ASN 35 19.72 +/- 1.02 0.000% * 0.4063% (0.31 0.02 0.02) = 0.000% HD1 TRP 49 - HD22 ASN 35 30.94 +/- 1.24 0.000% * 1.2903% (0.98 0.02 0.02) = 0.000% Distance limit 2.57 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 = 45.6: T HN ASN 35 - HN GLU- 36 2.30 +/- 0.01 99.994% * 99.7986% (0.99 10.00 5.30 45.64) = 100.000% kept T HN LYS+ 99 - HN GLU- 36 11.96 +/- 0.44 0.005% * 0.1363% (0.14 10.00 0.02 0.02) = 0.000% HN ALA 12 - HN GLU- 36 20.95 +/- 3.52 0.000% * 0.0651% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 349 (7.74, 7.91, 112.05 ppm): 8 chemical-shift based assignments, quality = 0.381, support = 3.56, residual support = 13.7: HN GLU- 36 - HN SER 37 2.47 +/- 0.07 78.325% * 35.0401% (0.25 3.97 18.66) = 66.982% kept HN THR 39 - HN SER 37 3.07 +/- 0.08 21.667% * 62.4406% (0.65 2.73 3.57) = 33.018% kept HN TRP 27 - HN SER 37 15.32 +/- 0.18 0.001% * 0.7015% (0.99 0.02 0.02) = 0.000% HN LYS+ 102 - HN SER 37 12.51 +/- 1.50 0.006% * 0.0958% (0.14 0.02 0.02) = 0.000% HD1 TRP 87 - HN SER 37 21.02 +/- 0.32 0.000% * 0.4293% (0.61 0.02 0.02) = 0.000% HN ALA 61 - HN SER 37 21.70 +/- 0.78 0.000% * 0.4862% (0.69 0.02 0.02) = 0.000% HE3 TRP 87 - HN SER 37 19.97 +/- 0.62 0.000% * 0.2656% (0.38 0.02 0.02) = 0.000% HN ALA 91 - HN SER 37 28.34 +/- 1.04 0.000% * 0.5409% (0.76 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 350 (7.74, 7.88, 117.58 ppm): 8 chemical-shift based assignments, quality = 0.934, support = 5.39, residual support = 22.5: HN THR 39 - HN LYS+ 38 2.74 +/- 0.03 84.865% * 83.9042% (0.95 5.51 23.22) = 96.887% kept HN GLU- 36 - HN LYS+ 38 3.66 +/- 0.09 15.107% * 15.1453% (0.57 1.66 0.63) = 3.113% kept HN LYS+ 102 - HN LYS+ 38 11.09 +/- 1.43 0.026% * 0.1209% (0.38 0.02 0.02) = 0.000% HN TRP 27 - HN LYS+ 38 16.95 +/- 0.17 0.002% * 0.2462% (0.76 0.02 0.02) = 0.000% HD1 TRP 87 - HN LYS+ 38 21.55 +/- 0.35 0.000% * 0.2974% (0.92 0.02 0.02) = 0.000% HN ALA 61 - HN LYS+ 38 22.47 +/- 0.74 0.000% * 0.1099% (0.34 0.02 0.02) = 0.000% HE3 TRP 87 - HN LYS+ 38 19.98 +/- 0.64 0.001% * 0.0436% (0.14 0.02 0.02) = 0.000% HN ALA 91 - HN LYS+ 38 28.96 +/- 1.11 0.000% * 0.1325% (0.41 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 351 (4.40, 7.76, 119.36 ppm): 11 chemical-shift based assignments, quality = 0.375, support = 4.6, residual support = 43.3: O HA ASN 35 - HN GLU- 36 3.57 +/- 0.01 88.408% * 54.8701% (0.38 4.70 45.64) = 91.362% kept HA SER 37 - HN GLU- 36 5.06 +/- 0.05 11.050% * 41.4811% (0.38 3.55 18.66) = 8.633% kept HA LEU 40 - HN GLU- 36 9.18 +/- 0.22 0.312% * 0.6219% (1.00 0.02 0.02) = 0.004% HA LYS+ 99 - HN GLU- 36 10.15 +/- 0.42 0.175% * 0.1551% (0.25 0.02 0.02) = 0.001% HA GLU- 15 - HN GLU- 36 14.51 +/- 2.20 0.036% * 0.5883% (0.95 0.02 0.02) = 0.000% HA SER 13 - HN GLU- 36 18.18 +/- 2.75 0.008% * 0.5883% (0.95 0.02 0.02) = 0.000% HA GLN 17 - HN GLU- 36 18.18 +/- 1.25 0.006% * 0.2334% (0.38 0.02 0.02) = 0.000% HA LEU 123 - HN GLU- 36 19.65 +/- 0.73 0.003% * 0.3272% (0.53 0.02 0.02) = 0.000% HA PRO 58 - HN GLU- 36 25.52 +/- 0.81 0.001% * 0.6002% (0.97 0.02 0.02) = 0.000% HA THR 46 - HN GLU- 36 23.76 +/- 0.39 0.001% * 0.2788% (0.45 0.02 0.02) = 0.000% HA ILE 56 - HN GLU- 36 26.52 +/- 1.08 0.001% * 0.2557% (0.41 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 352 (4.08, 7.76, 119.36 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 5.47, residual support = 82.8: O HA GLU- 36 - HN GLU- 36 2.83 +/- 0.02 99.998% * 99.2339% (0.69 5.47 82.78) = 100.000% kept HA LYS+ 66 - HN GLU- 36 21.00 +/- 0.44 0.001% * 0.3627% (0.69 0.02 0.02) = 0.000% HA LYS+ 81 - HN GLU- 36 23.83 +/- 0.29 0.000% * 0.2989% (0.57 0.02 0.02) = 0.000% HA ALA 124 - HN GLU- 36 20.57 +/- 1.39 0.001% * 0.1045% (0.20 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 353 (4.42, 7.91, 112.05 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 3.76, residual support = 25.4: O HA SER 37 - HN SER 37 2.91 +/- 0.01 99.769% * 97.2804% (0.97 3.76 25.42) = 99.999% kept HA LEU 40 - HN SER 37 8.30 +/- 0.16 0.187% * 0.2822% (0.53 0.02 0.02) = 0.001% HA GLU- 15 - HN SER 37 13.37 +/- 2.20 0.022% * 0.3895% (0.73 0.02 0.02) = 0.000% HA VAL 42 - HN SER 37 12.72 +/- 0.23 0.014% * 0.2405% (0.45 0.02 0.02) = 0.000% HA SER 13 - HN SER 37 16.88 +/- 2.62 0.004% * 0.3895% (0.73 0.02 0.02) = 0.000% HA GLN 17 - HN SER 37 17.19 +/- 1.35 0.003% * 0.5177% (0.97 0.02 0.02) = 0.000% HA THR 46 - HN SER 37 24.27 +/- 0.42 0.000% * 0.5317% (0.99 0.02 0.02) = 0.000% HA PRO 58 - HN SER 37 24.81 +/- 0.79 0.000% * 0.3685% (0.69 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 354 (4.08, 7.91, 112.05 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 4.29, residual support = 18.7: O HA GLU- 36 - HN SER 37 3.54 +/- 0.04 99.995% * 98.3666% (0.34 4.29 18.66) = 100.000% kept HA LYS+ 66 - HN SER 37 19.39 +/- 0.49 0.004% * 1.2980% (0.97 0.02 0.02) = 0.000% HA LYS+ 81 - HN SER 37 25.30 +/- 0.29 0.001% * 0.3354% (0.25 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.08 A, kept. Peak 355 (4.41, 7.88, 117.58 ppm): 10 chemical-shift based assignments, quality = 0.726, support = 4.27, residual support = 8.54: O HA SER 37 - HN LYS+ 38 3.20 +/- 0.02 99.369% * 96.3865% (0.73 4.27 8.54) = 99.997% kept HA LEU 40 - HN LYS+ 38 7.55 +/- 0.09 0.579% * 0.5192% (0.84 0.02 0.02) = 0.003% HA GLU- 15 - HN LYS+ 38 14.96 +/- 2.15 0.016% * 0.5999% (0.97 0.02 0.02) = 0.000% HA VAL 42 - HN LYS+ 38 12.83 +/- 0.15 0.024% * 0.1230% (0.20 0.02 0.02) = 0.000% HA SER 13 - HN LYS+ 38 18.59 +/- 2.55 0.004% * 0.5999% (0.97 0.02 0.02) = 0.000% HA GLN 17 - HN LYS+ 38 18.43 +/- 1.32 0.003% * 0.4514% (0.73 0.02 0.02) = 0.000% HA LEU 123 - HN LYS+ 38 17.47 +/- 0.74 0.004% * 0.1384% (0.22 0.02 0.02) = 0.000% HA PRO 58 - HN LYS+ 38 25.46 +/- 0.74 0.000% * 0.5880% (0.95 0.02 0.02) = 0.000% HA THR 46 - HN LYS+ 38 25.14 +/- 0.37 0.000% * 0.4978% (0.80 0.02 0.02) = 0.000% HA ILE 56 - HN LYS+ 38 26.66 +/- 0.99 0.000% * 0.0959% (0.15 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 356 (4.09, 7.88, 117.58 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 0.632, residual support = 0.632: HA GLU- 36 - HN LYS+ 38 3.87 +/- 0.09 99.981% * 93.5619% (0.97 0.63 0.63) = 100.000% kept HA ALA 124 - HN LYS+ 38 17.84 +/- 1.45 0.012% * 1.4923% (0.49 0.02 0.02) = 0.000% HA LYS+ 66 - HN LYS+ 38 19.69 +/- 0.48 0.006% * 1.0458% (0.34 0.02 0.02) = 0.000% HA LYS+ 81 - HN LYS+ 38 26.37 +/- 0.27 0.001% * 2.7495% (0.90 0.02 0.02) = 0.000% HA ARG+ 54 - HN LYS+ 38 30.25 +/- 1.16 0.000% * 1.1506% (0.38 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 357 (4.27, 7.75, 114.55 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.73, residual support = 37.0: O HA THR 39 - HN THR 39 2.86 +/- 0.02 99.984% * 97.0387% (1.00 3.73 36.97) = 100.000% kept HA ILE 103 - HN THR 39 13.02 +/- 0.30 0.011% * 0.3781% (0.73 0.02 0.02) = 0.000% HA ASP- 44 - HN THR 39 16.82 +/- 0.20 0.002% * 0.2739% (0.53 0.02 0.02) = 0.000% HA MET 11 - HN THR 39 21.01 +/- 2.85 0.001% * 0.2534% (0.49 0.02 0.02) = 0.000% HA ALA 57 - HN THR 39 22.79 +/- 0.86 0.000% * 0.3979% (0.76 0.02 0.02) = 0.000% HA GLU- 79 - HN THR 39 26.06 +/- 0.40 0.000% * 0.5161% (0.99 0.02 0.02) = 0.000% HB THR 77 - HN THR 39 25.63 +/- 0.19 0.000% * 0.3158% (0.61 0.02 0.02) = 0.000% HA SER 85 - HN THR 39 26.09 +/- 0.24 0.000% * 0.3158% (0.61 0.02 0.02) = 0.000% HA1 GLY 51 - HN THR 39 32.44 +/- 0.54 0.000% * 0.5104% (0.98 0.02 0.02) = 0.000% Distance limit 3.58 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 = 24.1: O HA THR 39 - HN LEU 40 2.32 +/- 0.02 99.989% * 97.3102% (1.00 4.12 24.06) = 100.000% kept HA ILE 103 - HN LEU 40 11.03 +/- 0.38 0.009% * 0.3434% (0.73 0.02 0.02) = 0.000% HA ASP- 44 - HN LEU 40 14.37 +/- 0.20 0.002% * 0.2488% (0.53 0.02 0.02) = 0.000% HA ALA 57 - HN LEU 40 19.58 +/- 0.83 0.000% * 0.3614% (0.76 0.02 0.02) = 0.000% HA MET 11 - HN LEU 40 21.55 +/- 2.33 0.000% * 0.2302% (0.49 0.02 0.02) = 0.000% HA GLU- 79 - HN LEU 40 25.83 +/- 0.40 0.000% * 0.4687% (0.99 0.02 0.02) = 0.000% HB THR 77 - HN LEU 40 24.39 +/- 0.21 0.000% * 0.2868% (0.61 0.02 0.02) = 0.000% HA SER 85 - HN LEU 40 25.62 +/- 0.27 0.000% * 0.2868% (0.61 0.02 0.02) = 0.000% HA1 GLY 51 - HN LEU 40 29.58 +/- 0.46 0.000% * 0.4636% (0.98 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 359 (4.40, 8.88, 128.13 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.14, residual support = 99.3: O HA LEU 40 - HN LEU 40 2.78 +/- 0.01 97.073% * 97.8605% (1.00 5.14 99.34) = 99.997% kept HA LYS+ 99 - HN LEU 40 5.30 +/- 0.51 2.527% * 0.0950% (0.25 0.02 13.15) = 0.003% HA ASN 35 - HN LEU 40 7.78 +/- 0.26 0.206% * 0.1429% (0.38 0.02 0.02) = 0.000% HA SER 37 - HN LEU 40 8.41 +/- 0.05 0.126% * 0.1429% (0.38 0.02 0.02) = 0.000% HA GLU- 15 - HN LEU 40 12.18 +/- 1.68 0.022% * 0.3603% (0.95 0.02 0.02) = 0.000% HA LEU 123 - HN LEU 40 10.60 +/- 0.73 0.035% * 0.2004% (0.53 0.02 0.02) = 0.000% HA GLN 17 - HN LEU 40 13.69 +/- 1.16 0.008% * 0.1429% (0.38 0.02 0.02) = 0.000% HA SER 13 - HN LEU 40 17.39 +/- 1.66 0.002% * 0.3603% (0.95 0.02 0.02) = 0.000% HA PRO 58 - HN LEU 40 19.16 +/- 0.72 0.001% * 0.3675% (0.97 0.02 0.02) = 0.000% HA ILE 56 - HN LEU 40 20.58 +/- 0.93 0.001% * 0.1566% (0.41 0.02 0.02) = 0.000% HA THR 46 - HN LEU 40 21.04 +/- 0.39 0.001% * 0.1707% (0.45 0.02 0.02) = 0.000% Distance limit 3.85 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 = 4.21, residual support = 70.2: O HA VAL 41 - HN VAL 41 2.92 +/- 0.01 99.993% * 97.3119% (0.22 4.21 70.19) = 100.000% kept HA PHE 45 - HN VAL 41 14.95 +/- 0.18 0.006% * 1.5878% (0.76 0.02 0.02) = 0.000% HA THR 23 - HN VAL 41 20.01 +/- 0.25 0.001% * 0.3206% (0.15 0.02 0.02) = 0.000% HA ASP- 78 - HN VAL 41 24.11 +/- 0.18 0.000% * 0.7798% (0.38 0.02 0.02) = 0.000% Distance limit 4.57 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 = 0.987, support = 4.3, residual support = 13.7: O HA LEU 40 - HN VAL 41 2.24 +/- 0.04 85.528% * 88.5734% (1.00 4.34 13.91) = 98.278% kept HA LYS+ 99 - HN VAL 41 3.03 +/- 0.17 14.371% * 9.2347% (0.25 1.81 0.02) = 1.722% kept HA ASN 35 - HN VAL 41 7.10 +/- 0.37 0.088% * 0.1532% (0.38 0.02 0.02) = 0.000% HA SER 37 - HN VAL 41 10.81 +/- 0.21 0.007% * 0.1532% (0.38 0.02 0.02) = 0.000% HA LEU 123 - HN VAL 41 12.24 +/- 0.82 0.004% * 0.2148% (0.53 0.02 0.02) = 0.000% HA GLU- 15 - HN VAL 41 14.45 +/- 1.59 0.002% * 0.3862% (0.95 0.02 0.02) = 0.000% HA GLN 17 - HN VAL 41 15.15 +/- 0.80 0.001% * 0.1532% (0.38 0.02 0.02) = 0.000% HA PRO 58 - HN VAL 41 19.00 +/- 0.71 0.000% * 0.3940% (0.97 0.02 0.02) = 0.000% HA SER 13 - HN VAL 41 20.34 +/- 1.64 0.000% * 0.3862% (0.95 0.02 0.02) = 0.000% HA THR 46 - HN VAL 41 18.49 +/- 0.21 0.000% * 0.1830% (0.45 0.02 0.02) = 0.000% HA ILE 56 - HN VAL 41 19.12 +/- 0.97 0.000% * 0.1678% (0.41 0.02 0.02) = 0.000% Distance limit 3.00 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 = 5.05, residual support = 30.7: T HN LEU 98 - HN VAL 41 3.35 +/- 0.23 100.000% *100.0000% (0.97 10.00 5.05 30.66) = 100.000% kept Distance limit 4.00 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 = 1.52, residual support = 5.93: HA PHE 72 - HN VAL 42 4.10 +/- 0.21 100.000% *100.0000% (0.22 1.52 5.93) = 100.000% kept Distance limit 4.03 A violated in 0 structures by 0.13 A, kept. Peak 364 (4.85, 8.95, 126.35 ppm): 4 chemical-shift based assignments, quality = 0.223, support = 4.92, residual support = 19.6: O HA VAL 41 - HN VAL 42 2.19 +/- 0.01 99.994% * 97.6907% (0.22 4.92 19.62) = 100.000% kept HA PHE 45 - HN VAL 42 11.18 +/- 0.15 0.006% * 1.3640% (0.76 0.02 0.02) = 0.000% HA THR 23 - HN VAL 42 16.56 +/- 0.41 0.001% * 0.2754% (0.15 0.02 0.02) = 0.000% HA ASP- 78 - HN VAL 42 20.39 +/- 0.24 0.000% * 0.6699% (0.38 0.02 0.02) = 0.000% Distance limit 3.14 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 = 5.37, residual support = 85.5: O HA VAL 42 - HN VAL 42 2.93 +/- 0.01 99.948% * 98.7348% (0.87 5.37 85.55) = 100.000% kept HA GLN 17 - HN VAL 42 11.95 +/- 0.61 0.023% * 0.1307% (0.31 0.02 0.02) = 0.000% HA SER 37 - HN VAL 42 12.46 +/- 0.26 0.017% * 0.1307% (0.31 0.02 0.02) = 0.000% HA ALA 110 - HN VAL 42 16.54 +/- 0.38 0.003% * 0.2398% (0.57 0.02 0.02) = 0.000% HA THR 46 - HN VAL 42 14.77 +/- 0.25 0.006% * 0.1056% (0.25 0.02 0.02) = 0.000% HA PHE 55 - HN VAL 42 20.52 +/- 0.99 0.001% * 0.3674% (0.87 0.02 0.02) = 0.000% HA GLN 90 - HN VAL 42 19.85 +/- 0.59 0.001% * 0.2910% (0.69 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 366 (4.44, 9.16, 125.94 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 5.1, residual support = 40.9: O HA VAL 42 - HN VAL 43 2.21 +/- 0.02 99.990% * 98.8427% (1.00 5.10 40.92) = 100.000% kept HA THR 46 - HN VAL 43 11.71 +/- 0.12 0.005% * 0.2201% (0.57 0.02 0.02) = 0.000% HA GLN 17 - HN VAL 43 13.70 +/- 0.57 0.002% * 0.2515% (0.65 0.02 0.02) = 0.000% HA ALA 110 - HN VAL 43 13.05 +/- 0.41 0.002% * 0.0970% (0.25 0.02 0.02) = 0.000% HA SER 37 - HN VAL 43 16.51 +/- 0.27 0.001% * 0.2515% (0.65 0.02 0.02) = 0.000% HA GLN 90 - HN VAL 43 16.35 +/- 0.55 0.001% * 0.1326% (0.34 0.02 0.02) = 0.000% HA PHE 55 - HN VAL 43 18.01 +/- 0.97 0.000% * 0.2046% (0.53 0.02 0.02) = 0.000% Distance limit 2.96 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 = 1.62, residual support = 3.74: HA LYS+ 74 - HN ASP- 44 3.66 +/- 0.23 99.192% * 93.3976% (0.28 1.62 3.74) = 99.991% kept HA VAL 41 - HN ASP- 44 8.45 +/- 0.22 0.715% * 0.8210% (0.20 0.02 0.02) = 0.006% HA MET 92 - HN ASP- 44 12.66 +/- 0.27 0.061% * 3.5987% (0.87 0.02 0.02) = 0.002% HA HIS 122 - HN ASP- 44 14.24 +/- 0.66 0.032% * 2.1827% (0.53 0.02 0.02) = 0.001% Distance limit 3.57 A violated in 0 structures by 0.15 A, kept. Peak 369 (4.67, 8.78, 123.55 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 3.71, residual support = 15.2: O HA VAL 43 - HN ASP- 44 2.20 +/- 0.02 99.977% * 99.0264% (0.87 3.71 15.25) = 100.000% kept HA LEU 71 - HN ASP- 44 9.27 +/- 0.28 0.018% * 0.2999% (0.49 0.02 0.02) = 0.000% HA HIS 22 - HN ASP- 44 11.94 +/- 0.52 0.004% * 0.2999% (0.49 0.02 0.02) = 0.000% HA ASN 69 - HN ASP- 44 15.03 +/- 0.33 0.001% * 0.3738% (0.61 0.02 0.02) = 0.000% Distance limit 3.21 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 = 3.78, residual support = 35.1: O HA ASP- 44 - HN ASP- 44 2.92 +/- 0.00 99.931% * 94.5270% (0.49 3.78 35.05) = 100.000% kept HB THR 77 - HN ASP- 44 11.68 +/- 0.28 0.025% * 0.4228% (0.41 0.02 0.02) = 0.000% HA ASP- 86 - HN ASP- 44 14.21 +/- 0.28 0.008% * 1.0261% (1.00 0.02 0.02) = 0.000% HA ILE 103 - HN ASP- 44 11.95 +/- 0.28 0.021% * 0.3174% (0.31 0.02 0.02) = 0.000% HA LEU 104 - HN ASP- 44 14.80 +/- 0.22 0.006% * 0.7064% (0.69 0.02 0.02) = 0.000% HA GLU- 14 - HN ASP- 44 17.06 +/- 1.44 0.003% * 1.0080% (0.98 0.02 0.02) = 0.000% HA SER 85 - HN ASP- 44 14.97 +/- 0.34 0.006% * 0.4228% (0.41 0.02 0.02) = 0.000% HA ALA 12 - HN ASP- 44 22.81 +/- 2.06 0.001% * 1.0284% (1.00 0.02 0.02) = 0.000% HA MET 11 - HN ASP- 44 25.67 +/- 2.77 0.000% * 0.5411% (0.53 0.02 0.02) = 0.000% Distance limit 3.80 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 2.85 +/- 0.29 99.963% * 99.8815% (0.84 10.00 3.30 27.16) = 100.000% kept HN GLU- 79 - HN PHE 45 10.93 +/- 0.28 0.037% * 0.1185% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 372 (6.84, 8.74, 125.75 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 4.94, residual support = 77.4: QD PHE 45 - HN PHE 45 1.91 +/- 0.12 99.998% * 98.3438% (0.53 4.94 77.37) = 100.000% kept HD2 HIS 122 - HN PHE 45 12.84 +/- 0.37 0.001% * 0.7302% (0.97 0.02 0.02) = 0.000% HE22 GLN 116 - HN PHE 45 17.88 +/- 1.11 0.000% * 0.7157% (0.95 0.02 0.02) = 0.000% HE22 GLN 17 - HN PHE 45 18.34 +/- 1.55 0.000% * 0.2104% (0.28 0.02 0.02) = 0.000% Distance limit 3.62 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 3.46 +/- 0.31 100.000% *100.0000% (1.00 1.89 1.89) = 100.000% kept Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 374 (4.86, 8.74, 125.75 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 4.01, residual support = 77.4: O HA PHE 45 - HN PHE 45 2.94 +/- 0.00 99.960% * 99.5694% (0.99 4.01 77.37) = 100.000% kept HA VAL 41 - HN PHE 45 12.27 +/- 0.13 0.019% * 0.2636% (0.53 0.02 0.02) = 0.000% HA ASP- 78 - HN PHE 45 12.42 +/- 0.14 0.017% * 0.0678% (0.14 0.02 0.02) = 0.000% HA HIS 122 - HN PHE 45 15.90 +/- 0.58 0.004% * 0.0992% (0.20 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 375 (4.29, 8.74, 125.75 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.04, residual support = 13.5: O HA ASP- 44 - HN PHE 45 2.30 +/- 0.01 99.922% * 96.6716% (1.00 4.04 13.54) = 100.000% kept HB THR 77 - HN PHE 45 8.99 +/- 0.13 0.028% * 0.4743% (0.99 0.02 8.45) = 0.000% HA ALA 57 - HN PHE 45 8.98 +/- 1.09 0.038% * 0.0838% (0.18 0.02 0.02) = 0.000% HA SER 85 - HN PHE 45 13.21 +/- 0.40 0.003% * 0.4743% (0.99 0.02 0.02) = 0.000% HA ILE 103 - HN PHE 45 13.33 +/- 0.31 0.003% * 0.4527% (0.95 0.02 0.02) = 0.000% HA GLU- 79 - HN PHE 45 13.57 +/- 0.28 0.002% * 0.2902% (0.61 0.02 0.02) = 0.000% HA ASP- 86 - HN PHE 45 13.71 +/- 0.28 0.002% * 0.2145% (0.45 0.02 0.02) = 0.000% HA1 GLY 51 - HN PHE 45 14.23 +/- 0.52 0.002% * 0.1967% (0.41 0.02 0.02) = 0.000% HA THR 39 - HN PHE 45 18.51 +/- 0.22 0.000% * 0.2518% (0.53 0.02 0.02) = 0.000% HA GLU- 14 - HN PHE 45 20.50 +/- 1.39 0.000% * 0.1796% (0.38 0.02 0.02) = 0.000% HA MET 11 - HN PHE 45 29.18 +/- 2.96 0.000% * 0.4775% (1.00 0.02 0.02) = 0.000% HA ALA 12 - HN PHE 45 26.34 +/- 2.13 0.000% * 0.2329% (0.49 0.02 0.02) = 0.000% Distance limit 2.94 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 4.51 +/- 0.05 99.761% * 94.4440% (0.22 4.42 12.49) = 99.998% kept HD2 HIS 122 - HN THR 46 16.93 +/- 0.36 0.036% * 1.8158% (0.95 0.02 0.02) = 0.001% HE22 GLN 90 - HN THR 46 13.50 +/- 0.97 0.157% * 0.2962% (0.15 0.02 0.02) = 0.000% HE22 GLN 17 - HN THR 46 18.14 +/- 1.81 0.030% * 1.1642% (0.61 0.02 0.02) = 0.000% HE22 GLN 116 - HN THR 46 21.07 +/- 1.33 0.011% * 1.8525% (0.97 0.02 0.02) = 0.000% HE22 GLN 32 - HN THR 46 22.78 +/- 0.77 0.006% * 0.4274% (0.22 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.16 A, kept. Peak 377 (5.00, 8.46, 117.19 ppm): 2 chemical-shift based assignments, quality = 0.526, support = 2.74, residual support = 3.99: HA ASP- 76 - HN THR 46 2.99 +/- 0.37 99.998% * 98.8091% (0.53 2.74 3.99) = 100.000% kept HA LEU 67 - HN THR 46 19.43 +/- 1.12 0.002% * 1.1909% (0.87 0.02 0.02) = 0.000% Distance limit 3.89 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 2.30 +/- 0.02 99.950% * 99.5063% (0.76 3.97 12.49) = 100.000% kept HA ASP- 78 - HN THR 46 8.34 +/- 0.20 0.045% * 0.2463% (0.38 0.02 0.02) = 0.000% HA THR 23 - HN THR 46 12.46 +/- 0.66 0.004% * 0.1013% (0.15 0.02 0.02) = 0.000% HA VAL 41 - HN THR 46 15.27 +/- 0.24 0.001% * 0.1461% (0.22 0.02 0.02) = 0.000% Distance limit 3.11 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 2.92 +/- 0.03 99.790% * 96.4272% (0.57 3.25 34.52) = 99.999% kept HA GLN 90 - HN THR 46 8.92 +/- 0.68 0.141% * 0.3576% (0.34 0.02 0.02) = 0.001% HA VAL 42 - HN THR 46 12.48 +/- 0.11 0.016% * 1.0460% (1.00 0.02 0.02) = 0.000% HA ALA 110 - HN THR 46 10.89 +/- 0.50 0.039% * 0.2614% (0.25 0.02 0.02) = 0.000% HA PHE 55 - HN THR 46 14.09 +/- 0.78 0.008% * 0.5515% (0.53 0.02 0.02) = 0.000% HA GLN 17 - HN THR 46 15.46 +/- 0.91 0.005% * 0.6782% (0.65 0.02 0.02) = 0.000% HA SER 37 - HN THR 46 24.82 +/- 0.41 0.000% * 0.6782% (0.65 0.02 0.02) = 0.000% Distance limit 3.81 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 = 2.54, residual support = 9.71: HN THR 77 - HN THR 46 3.18 +/- 0.19 100.000% *100.0000% (1.00 2.54 9.71) = 100.000% kept Distance limit 4.52 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 = 0.885, support = 2.25, residual support = 10.4: O HA ALA 47 - HN ALA 47 2.93 +/- 0.01 77.148% * 78.1846% (0.90 2.36 10.61) = 93.124% kept HA CYS 50 - HN ALA 47 4.38 +/- 1.31 22.169% * 20.0790% (0.73 0.75 7.28) = 6.872% kept HA TRP 49 - HN ALA 47 6.62 +/- 0.36 0.622% * 0.3879% (0.53 0.02 15.02) = 0.004% HA VAL 108 - HN ALA 47 10.75 +/- 0.70 0.037% * 0.5904% (0.80 0.02 0.02) = 0.000% HA1 GLY 109 - HN ALA 47 12.30 +/- 0.93 0.017% * 0.5065% (0.69 0.02 0.02) = 0.000% HA CYS 21 - HN ALA 47 14.07 +/- 0.62 0.006% * 0.2515% (0.34 0.02 0.02) = 0.000% Distance limit 3.73 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 2.50 +/- 0.09 99.915% * 96.2210% (0.57 3.07 12.67) = 100.000% kept HA GLN 90 - HN ALA 47 9.38 +/- 0.90 0.043% * 0.3782% (0.34 0.02 0.02) = 0.000% HA ALA 110 - HN ALA 47 9.86 +/- 0.68 0.028% * 0.2765% (0.25 0.02 0.02) = 0.000% HA PHE 55 - HN ALA 47 11.60 +/- 0.61 0.011% * 0.5834% (0.53 0.02 0.02) = 0.000% HA VAL 42 - HN ALA 47 15.96 +/- 0.15 0.002% * 1.1063% (1.00 0.02 0.02) = 0.000% HA GLN 17 - HN ALA 47 17.13 +/- 1.39 0.001% * 0.7173% (0.65 0.02 0.02) = 0.000% HA SER 37 - HN ALA 47 28.73 +/- 0.50 0.000% * 0.7173% (0.65 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 386 (6.62, 9.44, 119.76 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 4.41, residual support = 14.5: T HN TRP 49 - HN SER 48 2.71 +/- 0.12 94.631% * 99.8547% (0.84 10.00 4.41 14.54) = 99.996% kept HN CYS 50 - HN SER 48 4.93 +/- 0.96 5.357% * 0.0725% (0.61 1.00 0.02 0.02) = 0.004% HN VAL 83 - HN SER 48 12.51 +/- 0.32 0.010% * 0.0237% (0.20 1.00 0.02 0.02) = 0.000% HE22 GLN 30 - HN SER 48 17.47 +/- 1.82 0.002% * 0.0491% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.55 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 2.33 +/- 0.05 98.927% * 96.7916% (0.90 2.07 6.13) = 99.993% kept HA TRP 49 - HN SER 48 5.27 +/- 0.09 0.753% * 0.5479% (0.53 0.02 14.54) = 0.004% HA CYS 50 - HN SER 48 6.43 +/- 0.76 0.315% * 0.7562% (0.73 0.02 0.02) = 0.002% HA VAL 108 - HN SER 48 14.38 +/- 0.67 0.002% * 0.8338% (0.80 0.02 0.02) = 0.000% HA1 GLY 109 - HN SER 48 15.61 +/- 0.96 0.001% * 0.7153% (0.69 0.02 0.02) = 0.000% HA CYS 21 - HN SER 48 14.58 +/- 0.68 0.002% * 0.3552% (0.34 0.02 0.02) = 0.000% Distance limit 3.04 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 = 77.0: HD1 TRP 49 - HN TRP 49 2.46 +/- 0.61 99.973% * 98.1960% (0.92 4.64 76.98) = 100.000% kept QE PHE 95 - HN TRP 49 12.55 +/- 0.47 0.012% * 0.2964% (0.65 0.02 0.02) = 0.000% HD2 HIS 22 - HN TRP 49 16.54 +/- 1.83 0.003% * 0.3669% (0.80 0.02 0.02) = 0.000% QD PHE 55 - HN TRP 49 13.14 +/- 0.65 0.009% * 0.1142% (0.25 0.02 0.02) = 0.000% HN THR 23 - HN TRP 49 17.28 +/- 0.66 0.002% * 0.3147% (0.69 0.02 0.02) = 0.000% HE3 TRP 27 - HN TRP 49 18.02 +/- 0.44 0.001% * 0.0907% (0.20 0.02 0.02) = 0.000% HN LEU 67 - HN TRP 49 24.25 +/- 0.52 0.000% * 0.4491% (0.98 0.02 0.02) = 0.000% HD21 ASN 35 - HN TRP 49 29.55 +/- 0.80 0.000% * 0.1720% (0.38 0.02 0.02) = 0.000% Distance limit 3.53 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 = 4.41, residual support = 14.5: T HN SER 48 - HN TRP 49 2.71 +/- 0.12 100.000% *100.0000% (0.84 10.00 4.41 14.54) = 100.000% kept Distance limit 3.58 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 = 0.93, support = 2.16, residual support = 5.46: O HA CYS 50 - HN CYS 50 2.58 +/- 0.34 55.418% * 49.0054% (0.98 2.03 6.83) = 55.725% kept O HA TRP 49 - HN CYS 50 2.92 +/- 0.61 43.573% * 49.5139% (0.87 2.32 3.72) = 44.269% kept HA ALA 47 - HN CYS 50 5.40 +/- 1.10 1.003% * 0.2787% (0.57 0.02 7.28) = 0.006% HA1 GLY 109 - HN CYS 50 13.52 +/- 0.91 0.002% * 0.4752% (0.97 0.02 0.02) = 0.000% HA VAL 108 - HN CYS 50 13.37 +/- 0.65 0.002% * 0.2207% (0.45 0.02 0.02) = 0.000% HA CYS 21 - HN CYS 50 17.83 +/- 1.25 0.000% * 0.3382% (0.69 0.02 0.02) = 0.000% HA LYS+ 102 - HN CYS 50 28.42 +/- 0.63 0.000% * 0.1679% (0.34 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 391 (4.58, 6.63, 116.57 ppm): 7 chemical-shift based assignments, quality = 0.856, support = 4.47, residual support = 71.7: O HA TRP 49 - HN TRP 49 2.89 +/- 0.05 83.126% * 49.5582% (0.87 4.64 76.98) = 92.075% kept HA ALA 47 - HN TRP 49 4.03 +/- 0.26 12.660% * 17.1667% (0.57 2.46 15.02) = 4.858% kept HA CYS 50 - HN TRP 49 4.78 +/- 0.19 4.201% * 32.6737% (0.98 2.71 3.72) = 3.068% kept HA1 GLY 109 - HN TRP 49 14.85 +/- 1.03 0.005% * 0.2377% (0.97 0.02 0.02) = 0.000% HA VAL 108 - HN TRP 49 14.35 +/- 0.72 0.006% * 0.1104% (0.45 0.02 0.02) = 0.000% HA CYS 21 - HN TRP 49 16.99 +/- 0.59 0.002% * 0.1692% (0.69 0.02 0.02) = 0.000% HA LYS+ 102 - HN TRP 49 28.50 +/- 0.64 0.000% * 0.0840% (0.34 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 392 (7.36, 11.10, 134.86 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 2.04, residual support = 77.0: O HD1 TRP 49 - HE1 TRP 49 2.64 +/- 0.00 99.987% * 97.0102% (0.92 2.04 76.98) = 100.000% kept QE PHE 95 - HE1 TRP 49 13.25 +/- 2.06 0.011% * 0.2291% (0.22 0.02 0.02) = 0.000% HD2 HIS 22 - HE1 TRP 49 17.85 +/- 1.73 0.001% * 1.0201% (0.99 0.02 0.02) = 0.000% HN THR 23 - HE1 TRP 49 17.78 +/- 1.00 0.001% * 0.2566% (0.25 0.02 0.02) = 0.000% HN LEU 67 - HE1 TRP 49 25.65 +/- 2.18 0.000% * 0.6242% (0.61 0.02 0.02) = 0.000% HD21 ASN 35 - HE1 TRP 49 29.09 +/- 0.93 0.000% * 0.8597% (0.84 0.02 0.02) = 0.000% Distance limit 3.75 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 = 1.24: O HA CYS 50 - HN GLY 51 2.79 +/- 0.49 87.219% * 69.0851% (0.98 1.39 1.31) = 94.603% kept HA TRP 49 - HN GLY 51 4.55 +/- 0.74 12.329% * 27.8602% (0.87 0.63 0.02) = 5.393% kept HA ALA 47 - HN GLY 51 7.89 +/- 1.11 0.421% * 0.5750% (0.57 0.02 0.02) = 0.004% HA1 GLY 109 - HN GLY 51 12.16 +/- 1.17 0.017% * 0.9802% (0.97 0.02 0.02) = 0.000% HA VAL 108 - HN GLY 51 12.92 +/- 0.62 0.013% * 0.4554% (0.45 0.02 0.02) = 0.000% HA CYS 21 - HN GLY 51 20.29 +/- 1.26 0.001% * 0.6977% (0.69 0.02 0.02) = 0.000% HA LYS+ 102 - HN GLY 51 29.05 +/- 0.53 0.000% * 0.3465% (0.34 0.02 0.02) = 0.000% Distance limit 3.80 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 = 3.15, residual support = 9.66: O HA1 GLY 51 - HN GLY 51 2.33 +/- 0.21 99.972% * 97.1566% (0.92 3.15 9.66) = 100.000% kept HA ALA 57 - HN GLY 51 10.90 +/- 0.78 0.016% * 0.6629% (0.99 0.02 0.02) = 0.000% HB THR 77 - HN GLY 51 11.59 +/- 0.94 0.008% * 0.1860% (0.28 0.02 0.02) = 0.000% HA GLU- 79 - HN GLY 51 16.00 +/- 1.40 0.001% * 0.5112% (0.76 0.02 0.02) = 0.000% HA ASP- 44 - HN GLY 51 14.66 +/- 0.61 0.002% * 0.1489% (0.22 0.02 0.02) = 0.000% HA SER 85 - HN GLY 51 18.46 +/- 1.04 0.000% * 0.1860% (0.28 0.02 0.02) = 0.000% HA SER 117 - HN GLY 51 22.60 +/- 0.81 0.000% * 0.2064% (0.31 0.02 0.02) = 0.000% HA ILE 103 - HN GLY 51 25.18 +/- 0.51 0.000% * 0.2510% (0.38 0.02 0.02) = 0.000% HA THR 39 - HN GLY 51 30.38 +/- 0.71 0.000% * 0.5587% (0.84 0.02 0.02) = 0.000% HA MET 11 - HN GLY 51 36.22 +/- 3.78 0.000% * 0.1324% (0.20 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 395 (7.87, 8.09, 110.83 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 5.22, residual support = 28.9: T HN ARG+ 54 - HN CYS 53 2.72 +/- 0.07 99.993% * 99.1159% (0.98 10.00 5.22 28.89) = 100.000% kept T HN ASP- 62 - HN CYS 53 13.49 +/- 0.47 0.007% * 0.7343% (0.73 10.00 0.02 0.02) = 0.000% HN LEU 31 - HN CYS 53 23.03 +/- 0.63 0.000% * 0.0654% (0.65 1.00 0.02 0.02) = 0.000% HN LYS+ 38 - HN CYS 53 30.15 +/- 0.47 0.000% * 0.0845% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 396 (8.10, 7.87, 121.30 ppm): 8 chemical-shift based assignments, quality = 0.848, support = 5.22, residual support = 28.9: T HN CYS 53 - HN ARG+ 54 2.72 +/- 0.07 99.989% * 99.6035% (0.85 10.00 5.22 28.89) = 100.000% kept T HN CYS 53 - HN ASP- 62 13.49 +/- 0.47 0.007% * 0.1864% (0.16 10.00 0.02 0.02) = 0.000% HN LEU 80 - HN ARG+ 54 16.54 +/- 0.89 0.002% * 0.0763% (0.65 1.00 0.02 0.02) = 0.000% HN ALA 34 - HN ASP- 62 19.01 +/- 0.65 0.001% * 0.0118% (0.10 1.00 0.02 0.02) = 0.000% HN LEU 80 - HN ASP- 62 19.73 +/- 0.61 0.001% * 0.0143% (0.12 1.00 0.02 0.02) = 0.000% HN ALA 34 - HN ARG+ 54 26.12 +/- 0.81 0.000% * 0.0629% (0.54 1.00 0.02 0.02) = 0.000% HN THR 26 - HN ARG+ 54 25.10 +/- 0.77 0.000% * 0.0379% (0.32 1.00 0.02 0.02) = 0.000% HN THR 26 - HN ASP- 62 23.46 +/- 0.58 0.000% * 0.0071% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 3.54 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 = 0.226, support = 0.02, residual support = 0.02: HN GLN 17 - HN ASP- 62 10.78 +/- 0.63 80.873% * 4.3392% (0.10 0.02 0.02) = 62.499% kept HD21 ASN 69 - HN ASP- 62 14.71 +/- 0.90 13.429% * 5.8573% (0.14 0.02 0.02) = 14.008% kept HN TRP 87 - HN ARG+ 54 19.64 +/- 0.65 2.307% * 29.7440% (0.69 0.02 0.02) = 12.221% kept HN GLN 17 - HN ARG+ 54 20.30 +/- 0.90 1.878% * 23.1904% (0.54 0.02 0.02) = 7.754% kept HD21 ASN 69 - HN ARG+ 54 25.90 +/- 0.68 0.440% * 31.3037% (0.72 0.02 0.02) = 2.454% kept HN TRP 87 - HN ASP- 62 22.35 +/- 0.44 1.074% * 5.5654% (0.13 0.02 0.02) = 1.064% kept Distance limit 3.72 A violated in 20 structures by 6.68 A, eliminated. Peak unassigned. Peak 400 (7.83, 7.59, 115.08 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 3.94, residual support = 15.5: HN PHE 55 - HN ILE 56 2.35 +/- 0.13 99.883% * 99.1178% (0.95 3.94 15.52) = 100.000% kept HN ASP- 62 - HN ILE 56 9.57 +/- 0.37 0.023% * 0.1641% (0.31 0.02 0.02) = 0.000% HN ALA 88 - HZ2 TRP 87 8.32 +/- 0.08 0.054% * 0.0200% (0.04 0.02 4.93) = 0.000% HN LEU 31 - HZ2 TRP 87 8.80 +/- 0.44 0.040% * 0.0087% (0.02 0.02 2.04) = 0.000% HN ALA 88 - HN ILE 56 19.94 +/- 0.71 0.000% * 0.4611% (0.87 0.02 0.02) = 0.000% HN LEU 31 - HN ILE 56 22.70 +/- 0.94 0.000% * 0.1995% (0.38 0.02 0.02) = 0.000% HN PHE 55 - HZ2 TRP 87 21.28 +/- 0.79 0.000% * 0.0218% (0.04 0.02 0.02) = 0.000% HN ASP- 62 - HZ2 TRP 87 19.89 +/- 0.54 0.000% * 0.0071% (0.01 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 401 (7.40, 7.59, 115.08 ppm): 8 chemical-shift based assignments, quality = 0.867, support = 4.52, residual support = 25.2: HN ALA 57 - HN ILE 56 2.92 +/- 0.63 99.925% * 98.8724% (0.87 4.52 25.25) = 100.000% kept HE21 GLN 116 - HN ILE 56 12.11 +/- 1.54 0.037% * 0.4035% (0.80 0.02 0.02) = 0.000% HN ALA 120 - HN ILE 56 15.13 +/- 0.42 0.010% * 0.2072% (0.41 0.02 0.02) = 0.000% HE21 GLN 90 - HN ILE 56 18.81 +/- 1.71 0.003% * 0.4519% (0.90 0.02 0.02) = 0.000% HE21 GLN 90 - HZ2 TRP 87 14.72 +/- 1.86 0.021% * 0.0196% (0.04 0.02 0.02) = 0.000% HN ALA 57 - HZ2 TRP 87 19.85 +/- 1.12 0.003% * 0.0190% (0.04 0.02 0.02) = 0.000% HE21 GLN 116 - HZ2 TRP 87 23.82 +/- 0.88 0.001% * 0.0175% (0.03 0.02 0.02) = 0.000% HN ALA 120 - HZ2 TRP 87 21.52 +/- 0.68 0.001% * 0.0090% (0.02 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 3 structures by 0.17 A, kept. Peak 402 (4.41, 7.59, 115.08 ppm): 20 chemical-shift based assignments, quality = 0.154, support = 5.05, residual support = 116.9: O HA ILE 56 - HN ILE 56 2.92 +/- 0.01 99.279% * 85.3835% (0.15 5.05 116.91) = 99.986% kept HA PRO 58 - HN ILE 56 7.48 +/- 0.42 0.371% * 2.0733% (0.95 0.02 0.12) = 0.009% HA THR 46 - HN ILE 56 8.20 +/- 0.72 0.234% * 1.7551% (0.80 0.02 0.02) = 0.005% HA GLN 17 - HN ILE 56 16.15 +/- 0.99 0.004% * 1.5916% (0.73 0.02 0.02) = 0.000% HA VAL 42 - HN ILE 56 16.18 +/- 0.70 0.004% * 0.4338% (0.20 0.02 0.02) = 0.000% HA VAL 42 - HZ2 TRP 87 9.60 +/- 0.38 0.081% * 0.0188% (0.01 0.02 0.02) = 0.000% HA GLU- 15 - HN ILE 56 21.35 +/- 0.69 0.001% * 2.1152% (0.97 0.02 0.02) = 0.000% HA LEU 40 - HN ILE 56 22.12 +/- 0.70 0.001% * 1.8307% (0.84 0.02 0.02) = 0.000% HA THR 46 - HZ2 TRP 87 13.25 +/- 0.25 0.011% * 0.0762% (0.03 0.02 0.02) = 0.000% HA LEU 40 - HZ2 TRP 87 14.15 +/- 0.30 0.008% * 0.0795% (0.04 0.02 0.02) = 0.000% HA LEU 123 - HN ILE 56 19.75 +/- 0.79 0.001% * 0.4880% (0.22 0.02 0.02) = 0.000% HA SER 13 - HN ILE 56 27.26 +/- 0.92 0.000% * 2.1152% (0.97 0.02 0.02) = 0.000% HA SER 37 - HN ILE 56 29.70 +/- 0.81 0.000% * 1.5916% (0.73 0.02 0.02) = 0.000% HA GLU- 15 - HZ2 TRP 87 19.84 +/- 1.41 0.001% * 0.0918% (0.04 0.02 0.02) = 0.000% HA SER 37 - HZ2 TRP 87 19.20 +/- 0.29 0.001% * 0.0691% (0.03 0.02 0.02) = 0.000% HA GLN 17 - HZ2 TRP 87 19.59 +/- 0.59 0.001% * 0.0691% (0.03 0.02 0.02) = 0.000% HA PRO 58 - HZ2 TRP 87 21.39 +/- 0.81 0.001% * 0.0900% (0.04 0.02 0.02) = 0.000% HA SER 13 - HZ2 TRP 87 25.82 +/- 2.09 0.000% * 0.0918% (0.04 0.02 0.02) = 0.000% HA ILE 56 - HZ2 TRP 87 19.20 +/- 1.13 0.001% * 0.0147% (0.01 0.02 0.02) = 0.000% HA LEU 123 - HZ2 TRP 87 22.10 +/- 0.56 0.001% * 0.0212% (0.01 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 403 (7.59, 7.41, 127.14 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 4.52, residual support = 25.2: HN ILE 56 - HN ALA 57 2.92 +/- 0.63 98.899% * 98.3642% (0.98 4.52 25.25) = 99.995% kept HN LEU 63 - HN ALA 57 8.59 +/- 0.61 0.701% * 0.4095% (0.92 0.02 0.02) = 0.003% HN LYS+ 111 - HN ALA 57 8.89 +/- 0.60 0.393% * 0.3979% (0.90 0.02 0.02) = 0.002% HN ALA 84 - HN ALA 57 19.44 +/- 1.00 0.003% * 0.3979% (0.90 0.02 0.02) = 0.000% HZ2 TRP 87 - HN ALA 57 19.85 +/- 1.12 0.003% * 0.0777% (0.18 0.02 0.02) = 0.000% HD21 ASN 28 - HN ALA 57 22.84 +/- 1.05 0.001% * 0.1369% (0.31 0.02 0.02) = 0.000% HE21 GLN 32 - HN ALA 57 29.27 +/- 1.26 0.000% * 0.2159% (0.49 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 3 structures by 0.16 A, kept. Peak 404 (8.20, 7.25, 119.50 ppm): 4 chemical-shift based assignments, quality = 0.468, support = 4.26, residual support = 16.4: T HN PHE 60 - HN PHE 59 2.90 +/- 0.10 99.429% * 97.7864% (0.47 10.00 4.26 16.40) = 99.999% kept T HN THR 118 - HN PHE 59 9.50 +/- 0.50 0.089% * 0.6051% (0.29 10.00 0.02 5.75) = 0.001% HN GLN 116 - HN PHE 59 7.26 +/- 0.56 0.480% * 0.0282% (0.14 1.00 0.02 0.02) = 0.000% T HN GLU- 15 - HN PHE 59 19.16 +/- 0.89 0.001% * 1.5803% (0.76 10.00 0.02 0.02) = 0.000% Distance limit 3.20 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 = 0.302, support = 4.32, residual support = 50.3: O HA PHE 59 - HN PHE 59 2.73 +/- 0.02 78.152% * 60.9994% (0.24 4.87 55.64) = 85.888% kept HA ILE 56 - HN PHE 59 3.46 +/- 0.41 21.811% * 35.9100% (0.69 0.99 17.57) = 14.111% kept HA ASP- 113 - HN PHE 59 10.26 +/- 0.65 0.031% * 0.7275% (0.69 0.02 0.02) = 0.000% HA LEU 123 - HN PHE 59 14.25 +/- 0.64 0.004% * 0.6496% (0.62 0.02 0.02) = 0.000% HA LYS+ 99 - HN PHE 59 19.28 +/- 0.75 0.001% * 0.8041% (0.76 0.02 0.02) = 0.000% HA LEU 40 - HN PHE 59 18.19 +/- 0.77 0.001% * 0.1605% (0.15 0.02 0.02) = 0.000% HA ASN 35 - HN PHE 59 24.06 +/- 0.87 0.000% * 0.7489% (0.71 0.02 0.02) = 0.000% Distance limit 3.22 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 2.83 +/- 0.16 99.907% * 96.4521% (0.76 4.21 23.21) = 100.000% kept HA1 GLY 51 - HN ALA 57 10.40 +/- 0.89 0.050% * 0.5871% (0.98 0.02 0.02) = 0.000% HA ASP- 44 - HN ALA 57 10.81 +/- 1.03 0.037% * 0.3151% (0.53 0.02 0.02) = 0.000% HB THR 77 - HN ALA 57 15.95 +/- 0.95 0.003% * 0.3633% (0.61 0.02 0.02) = 0.000% HA GLU- 79 - HN ALA 57 19.64 +/- 1.14 0.001% * 0.5937% (0.99 0.02 0.02) = 0.000% HA ILE 103 - HN ALA 57 20.56 +/- 0.80 0.001% * 0.4349% (0.73 0.02 0.02) = 0.000% HA THR 39 - HN ALA 57 23.32 +/- 0.86 0.000% * 0.5990% (1.00 0.02 0.02) = 0.000% HA SER 85 - HN ALA 57 22.21 +/- 1.01 0.000% * 0.3633% (0.61 0.02 0.02) = 0.000% HA MET 11 - HN ALA 57 29.43 +/- 3.34 0.000% * 0.2915% (0.49 0.02 0.02) = 0.000% Distance limit 3.40 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 = 0.973, support = 4.37, residual support = 25.2: O HA ILE 56 - HN ALA 57 3.03 +/- 0.17 94.002% * 68.0458% (0.99 4.34 25.25) = 97.231% kept HA PRO 58 - HN ALA 57 4.81 +/- 0.18 5.970% * 30.5147% (0.34 5.65 25.28) = 2.769% kept HA ASP- 113 - HN ALA 57 12.26 +/- 0.74 0.022% * 0.1793% (0.57 0.02 0.02) = 0.000% HA LEU 123 - HN ALA 57 18.19 +/- 0.88 0.002% * 0.3160% (1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HN ALA 57 22.11 +/- 0.90 0.001% * 0.2840% (0.90 0.02 0.02) = 0.000% HA GLU- 15 - HN ALA 57 19.17 +/- 0.74 0.002% * 0.0978% (0.31 0.02 0.02) = 0.000% HA LEU 40 - HN ALA 57 21.01 +/- 0.89 0.001% * 0.1542% (0.49 0.02 0.02) = 0.000% HA ASN 35 - HN ALA 57 26.30 +/- 0.84 0.000% * 0.3104% (0.98 0.02 0.02) = 0.000% HA SER 13 - HN ALA 57 24.95 +/- 1.38 0.000% * 0.0978% (0.31 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 408 (8.20, 7.72, 117.18 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 5.28, residual support = 41.9: T HN PHE 60 - HN ALA 61 2.76 +/- 0.12 99.961% * 97.7864% (0.61 10.00 5.28 41.87) = 100.000% kept T HN GLU- 15 - HN ALA 61 14.96 +/- 0.92 0.004% * 1.5803% (0.98 10.00 0.02 0.02) = 0.000% T HN THR 118 - HN ALA 61 12.62 +/- 0.42 0.011% * 0.6051% (0.38 10.00 0.02 0.02) = 0.000% HN GLN 116 - HN ALA 61 11.32 +/- 0.56 0.023% * 0.0282% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 409 (7.27, 7.72, 117.18 ppm): 5 chemical-shift based assignments, quality = 0.542, support = 4.46, residual support = 34.2: QD PHE 60 - HN ALA 61 3.90 +/- 0.56 67.404% * 49.1699% (0.57 4.77 41.87) = 81.396% kept HN PHE 59 - HN ALA 61 4.56 +/- 0.20 29.409% * 24.2175% (0.41 3.23 0.56) = 17.491% kept QE PHE 59 - HN ALA 61 7.51 +/- 0.55 1.711% * 26.1645% (0.80 1.79 0.56) = 1.100% kept HN LYS+ 66 - HN ALA 61 7.53 +/- 0.28 1.473% * 0.3572% (0.98 0.02 0.02) = 0.013% HN LYS+ 81 - HN ALA 61 20.61 +/- 0.54 0.003% * 0.0909% (0.25 0.02 0.02) = 0.000% Distance limit 3.94 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 = 1.06, residual support = 1.06: HA PRO 58 - HN ALA 61 3.53 +/- 0.17 96.971% * 90.0628% (0.97 1.06 1.06) = 99.975% kept HA ILE 56 - HN ALA 61 6.90 +/- 0.42 1.964% * 0.7227% (0.41 0.02 0.02) = 0.016% HA GLN 17 - HN ALA 61 8.15 +/- 0.85 0.860% * 0.6598% (0.38 0.02 0.02) = 0.006% HA THR 46 - HN ALA 61 10.76 +/- 0.67 0.133% * 0.7881% (0.45 0.02 0.02) = 0.001% HA GLU- 15 - HN ALA 61 13.59 +/- 0.56 0.032% * 1.6629% (0.95 0.02 0.02) = 0.001% HA LEU 123 - HN ALA 61 14.50 +/- 0.76 0.021% * 0.9249% (0.53 0.02 0.02) = 0.000% HA LEU 40 - HN ALA 61 16.86 +/- 0.69 0.008% * 1.7579% (1.00 0.02 0.02) = 0.000% HA SER 13 - HN ALA 61 19.46 +/- 1.07 0.004% * 1.6629% (0.95 0.02 0.02) = 0.000% HA LYS+ 99 - HN ALA 61 18.46 +/- 0.74 0.005% * 0.4383% (0.25 0.02 0.02) = 0.000% HA ASN 35 - HN ALA 61 22.13 +/- 0.73 0.002% * 0.6598% (0.38 0.02 0.02) = 0.000% HA SER 37 - HN ALA 61 23.18 +/- 0.83 0.001% * 0.6598% (0.38 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 411 (4.28, 7.72, 117.18 ppm): 12 chemical-shift based assignments, quality = 0.411, support = 2.0, residual support = 1.99: HA ALA 57 - HN ALA 61 4.13 +/- 0.30 99.048% * 84.4549% (0.41 2.00 1.99) = 99.981% kept HA ASP- 44 - HN ALA 61 9.54 +/- 0.75 0.800% * 1.7831% (0.87 0.02 0.02) = 0.017% HA1 GLY 51 - HN ALA 61 15.49 +/- 0.57 0.037% * 1.4927% (0.73 0.02 0.02) = 0.001% HB THR 77 - HN ALA 61 17.46 +/- 0.59 0.019% * 1.8976% (0.92 0.02 0.02) = 0.000% HA ILE 103 - HN ALA 61 18.51 +/- 0.61 0.014% * 2.0149% (0.98 0.02 0.02) = 0.000% HA THR 39 - HN ALA 61 18.49 +/- 0.77 0.014% * 1.7170% (0.84 0.02 0.02) = 0.000% HA GLU- 79 - HN ALA 61 19.69 +/- 0.67 0.010% * 1.8436% (0.90 0.02 0.02) = 0.000% HA GLU- 14 - HN ALA 61 16.05 +/- 1.17 0.038% * 0.3172% (0.15 0.02 0.02) = 0.000% HA MET 11 - HN ALA 61 24.03 +/- 2.98 0.005% * 1.7170% (0.84 0.02 0.02) = 0.000% HA SER 85 - HN ALA 61 23.17 +/- 0.56 0.003% * 1.8976% (0.92 0.02 0.02) = 0.000% HA ALA 12 - HN ALA 61 21.38 +/- 2.00 0.008% * 0.4577% (0.22 0.02 0.02) = 0.000% HA ASP- 86 - HN ALA 61 23.64 +/- 0.56 0.003% * 0.4068% (0.20 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.04 A, kept. Peak 412 (7.86, 7.59, 120.97 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 5.87, residual support = 42.5: T HN ASP- 62 - HN LEU 63 2.58 +/- 0.11 99.987% * 99.7221% (0.98 10.00 5.87 42.55) = 100.000% kept HN ARG+ 54 - HN LEU 63 13.93 +/- 0.41 0.004% * 0.0939% (0.92 1.00 0.02 0.02) = 0.000% HN PHE 55 - HN LEU 63 12.74 +/- 0.50 0.007% * 0.0382% (0.38 1.00 0.02 0.02) = 0.000% HN LEU 31 - HN LEU 63 17.99 +/- 0.75 0.001% * 0.0962% (0.95 1.00 0.02 0.02) = 0.000% HN LYS+ 38 - HN LEU 63 20.26 +/- 0.69 0.000% * 0.0495% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.41 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 = 6.98, residual support = 55.2: T HN ALA 64 - HN LEU 63 2.82 +/- 0.12 100.000% *100.0000% (0.97 10.00 6.98 55.17) = 100.000% kept Distance limit 3.26 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 = 4.64, residual support = 28.3: T HN LYS+ 65 - HN ALA 64 2.49 +/- 0.07 100.000% *100.0000% (0.97 10.00 4.64 28.30) = 100.000% kept Distance limit 3.44 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 = 6.98, residual support = 55.2: HN LEU 63 - HN ALA 64 2.82 +/- 0.12 99.977% * 99.0266% (0.99 6.98 55.17) = 100.000% kept HN ILE 56 - HN ALA 64 12.50 +/- 0.44 0.014% * 0.2709% (0.95 0.02 0.02) = 0.000% HN LYS+ 111 - HN ALA 64 14.54 +/- 0.77 0.006% * 0.1737% (0.61 0.02 0.02) = 0.000% HZ2 TRP 87 - HN ALA 64 17.79 +/- 0.30 0.002% * 0.1177% (0.41 0.02 0.02) = 0.000% HD21 ASN 28 - HN ALA 64 19.84 +/- 0.49 0.001% * 0.1737% (0.61 0.02 0.02) = 0.000% HN ALA 84 - HN ALA 64 20.65 +/- 0.37 0.001% * 0.1737% (0.61 0.02 0.02) = 0.000% HE21 GLN 32 - HN ALA 64 22.37 +/- 0.83 0.000% * 0.0638% (0.22 0.02 0.02) = 0.000% Distance limit 3.61 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 = 4.64, residual support = 28.3: T HN ALA 64 - HN LYS+ 65 2.49 +/- 0.07 100.000% *100.0000% (0.67 10.00 4.64 28.30) = 100.000% kept Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 417 (7.27, 6.90, 114.80 ppm): 5 chemical-shift based assignments, quality = 0.677, support = 6.15, residual support = 26.7: HN LYS+ 66 - HN LYS+ 65 2.62 +/- 0.10 99.391% * 99.3317% (0.68 6.15 26.70) = 99.999% kept QD PHE 60 - HN LYS+ 65 6.53 +/- 0.26 0.444% * 0.1866% (0.39 0.02 0.02) = 0.001% QE PHE 59 - HN LYS+ 65 8.60 +/- 0.44 0.085% * 0.2640% (0.55 0.02 0.02) = 0.000% HN PHE 59 - HN LYS+ 65 8.64 +/- 0.23 0.080% * 0.1355% (0.28 0.02 0.02) = 0.000% HN LYS+ 81 - HN LYS+ 65 23.90 +/- 0.35 0.000% * 0.0822% (0.17 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 418 (4.22, 6.90, 114.80 ppm): 4 chemical-shift based assignments, quality = 0.667, support = 1.01, residual support = 3.83: HA ASP- 62 - HN LYS+ 65 3.27 +/- 0.16 99.987% * 96.2654% (0.67 1.01 3.83) = 100.000% kept HA SER 117 - HN LYS+ 65 14.94 +/- 0.68 0.011% * 1.4330% (0.50 0.02 0.02) = 0.000% HB THR 26 - HN LYS+ 65 21.28 +/- 0.57 0.001% * 1.9560% (0.68 0.02 0.02) = 0.000% HA SER 82 - HN LYS+ 65 26.36 +/- 0.41 0.000% * 0.3456% (0.12 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 419 (6.91, 7.27, 117.25 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 6.15, residual support = 26.7: T HN LYS+ 65 - HN LYS+ 66 2.62 +/- 0.10 100.000% *100.0000% (0.97 10.00 6.15 26.70) = 100.000% kept Distance limit 3.11 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 = 4.99, residual support = 113.0: O HA LYS+ 66 - HN LYS+ 66 2.90 +/- 0.02 99.999% * 99.7552% (0.97 4.99 113.00) = 100.000% kept HA GLU- 36 - HN LYS+ 66 21.97 +/- 0.56 0.001% * 0.1414% (0.34 0.02 0.02) = 0.000% HA LYS+ 81 - HN LYS+ 66 25.73 +/- 0.42 0.000% * 0.1034% (0.25 0.02 0.02) = 0.000% Distance limit 3.38 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 = 0.0762, support = 2.91, residual support = 49.2: HD22 ASN 28 - HE3 TRP 27 4.79 +/- 0.10 99.984% * 94.8078% (0.08 2.91 49.18) = 99.999% kept HD22 ASN 28 - HN LEU 67 20.54 +/- 0.30 0.016% * 5.1922% (0.61 0.02 0.02) = 0.001% Distance limit 4.30 A violated in 3 structures by 0.49 A, kept. Peak 422 (4.99, 7.34, 119.88 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 6.11, residual support = 59.7: O HA LEU 67 - HN LEU 67 2.71 +/- 0.31 99.958% * 99.8767% (1.00 6.11 59.74) = 100.000% kept HA ASP- 76 - HE3 TRP 27 10.20 +/- 0.32 0.040% * 0.0092% (0.03 0.02 0.02) = 0.000% HA LEU 67 - HE3 TRP 27 16.82 +/- 1.10 0.002% * 0.0411% (0.13 0.02 0.02) = 0.000% HA ASP- 76 - HN LEU 67 19.53 +/- 0.30 0.001% * 0.0730% (0.22 0.02 0.02) = 0.000% Distance limit 3.69 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 = 4.53, residual support = 10.2: O HA LYS+ 66 - HN LEU 67 3.55 +/- 0.07 99.917% * 99.6415% (0.97 4.53 10.20) = 100.000% kept HA LYS+ 81 - HE3 TRP 27 12.37 +/- 0.37 0.058% * 0.0143% (0.03 0.02 0.02) = 0.000% HA GLU- 36 - HN LEU 67 19.91 +/- 0.50 0.003% * 0.1556% (0.34 0.02 0.02) = 0.000% HA GLU- 36 - HE3 TRP 27 14.98 +/- 0.19 0.018% * 0.0196% (0.04 0.02 0.02) = 0.000% HA LYS+ 66 - HE3 TRP 27 19.82 +/- 0.30 0.003% * 0.0553% (0.12 0.02 0.02) = 0.000% HA LYS+ 81 - HN LEU 67 25.60 +/- 0.48 0.001% * 0.1137% (0.25 0.02 0.02) = 0.000% Distance limit 3.83 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 2.29 +/- 0.59 99.996% * 99.9644% (0.87 10.00 5.26 26.27) = 100.000% kept HN LYS+ 33 - HN ASN 69 14.52 +/- 0.32 0.004% * 0.0356% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.04 A, kept. Peak 425 (4.69, 8.82, 114.58 ppm): 3 chemical-shift based assignments, quality = 0.764, support = 5.42, residual support = 59.8: O HA ASN 69 - HN ASN 69 2.78 +/- 0.20 99.993% * 99.3507% (0.76 5.42 59.77) = 100.000% kept HA VAL 43 - HN ASN 69 13.89 +/- 0.56 0.007% * 0.2334% (0.49 0.02 0.02) = 0.000% HA HIS 22 - HN ASN 69 22.32 +/- 0.38 0.000% * 0.4159% (0.87 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 426 (6.65, 7.68, 113.30 ppm): 3 chemical-shift based assignments, quality = 0.518, support = 3.25, residual support = 59.8: O T HD22 ASN 69 - HD21 ASN 69 1.73 +/- 0.00 100.000% * 99.9103% (0.52 10.00 3.25 59.77) = 100.000% kept HE22 GLN 30 - HD21 ASN 69 15.13 +/- 1.65 0.000% * 0.0656% (0.34 1.00 0.02 0.02) = 0.000% HN TRP 49 - HD21 ASN 69 29.44 +/- 0.83 0.000% * 0.0241% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 427 (7.69, 6.66, 113.30 ppm): 4 chemical-shift based assignments, quality = 0.518, support = 3.25, residual support = 59.8: O HD21 ASN 69 - HD22 ASN 69 1.73 +/- 0.00 99.999% * 98.5194% (0.52 3.25 59.77) = 100.000% kept HN GLN 17 - HD22 ASN 69 11.99 +/- 1.41 0.001% * 0.6559% (0.56 0.02 0.02) = 0.000% HN TRP 87 - HD22 ASN 69 25.63 +/- 1.00 0.000% * 0.6218% (0.53 0.02 0.02) = 0.000% HE3 TRP 87 - HD22 ASN 69 22.63 +/- 1.22 0.000% * 0.2029% (0.17 0.02 0.02) = 0.000% Distance limit 2.48 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 3.92 +/- 0.60 99.985% * 97.1675% (0.45 1.50 35.81) = 100.000% kept HD22 ASN 28 - HN VAL 70 18.00 +/- 0.60 0.015% * 2.8325% (0.98 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.07 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 2.29 +/- 0.59 99.992% * 99.9392% (0.87 10.00 5.26 26.27) = 100.000% kept HN GLY 101 - HN VAL 70 13.64 +/- 0.97 0.006% * 0.0287% (0.25 1.00 0.02 0.02) = 0.000% HN ASN 28 - HN VAL 70 18.23 +/- 0.69 0.001% * 0.0320% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.04 A, kept. Peak 430 (4.73, 7.98, 124.64 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 1.05, residual support = 1.05: HA PRO 68 - HN VAL 70 4.08 +/- 0.44 100.000% *100.0000% (0.99 1.05 1.05) = 100.000% kept Distance limit 4.13 A violated in 0 structures by 0.17 A, kept. Peak 431 (4.00, 7.98, 124.64 ppm): 11 chemical-shift based assignments, quality = 0.835, support = 3.89, residual support = 81.7: O HA VAL 70 - HN VAL 70 2.91 +/- 0.02 99.743% * 96.2765% (0.84 3.89 81.70) = 99.999% kept HA VAL 18 - HN VAL 70 8.94 +/- 0.99 0.153% * 0.5713% (0.97 0.02 0.02) = 0.001% HB2 SER 37 - HN VAL 70 9.79 +/- 0.65 0.076% * 0.1171% (0.20 0.02 0.02) = 0.000% HA LYS+ 33 - HN VAL 70 12.75 +/- 0.63 0.015% * 0.5906% (1.00 0.02 0.02) = 0.000% HA GLN 116 - HN VAL 70 15.80 +/- 1.02 0.004% * 0.4944% (0.84 0.02 0.02) = 0.000% HA GLU- 29 - HN VAL 70 17.17 +/- 0.60 0.002% * 0.5802% (0.98 0.02 0.02) = 0.000% HA GLN 32 - HN VAL 70 15.02 +/- 0.44 0.005% * 0.1827% (0.31 0.02 0.02) = 0.000% HB2 SER 82 - HN VAL 70 25.18 +/- 0.83 0.000% * 0.5464% (0.92 0.02 0.02) = 0.000% HA SER 48 - HN VAL 70 24.58 +/- 0.52 0.000% * 0.3351% (0.57 0.02 0.02) = 0.000% HA ALA 88 - HN VAL 70 26.97 +/- 0.29 0.000% * 0.2019% (0.34 0.02 0.02) = 0.000% HD2 PRO 52 - HN VAL 70 24.83 +/- 0.40 0.000% * 0.1037% (0.18 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 432 (4.65, 8.15, 128.27 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.59, residual support = 137.7: O HA LEU 71 - HN LEU 71 2.89 +/- 0.01 99.818% * 99.8188% (1.00 6.59 137.65) = 100.000% kept HA VAL 43 - HN LEU 71 8.40 +/- 0.28 0.171% * 0.0675% (0.22 0.02 0.02) = 0.000% HA ALA 20 - HN LEU 71 13.18 +/- 0.36 0.011% * 0.1137% (0.38 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 433 (4.01, 8.15, 128.27 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.35, residual support = 32.9: O HA VAL 70 - HN LEU 71 2.29 +/- 0.02 99.752% * 98.2293% (1.00 5.35 32.90) = 100.000% kept HA1 GLY 16 - HN LEU 71 9.19 +/- 2.11 0.146% * 0.0727% (0.20 0.02 0.02) = 0.000% HA VAL 18 - HN LEU 71 8.69 +/- 0.51 0.036% * 0.2523% (0.69 0.02 0.02) = 0.000% HB2 SER 37 - HN LEU 71 8.39 +/- 0.55 0.045% * 0.1788% (0.49 0.02 0.02) = 0.000% HA LYS+ 33 - HN LEU 71 9.74 +/- 0.33 0.017% * 0.3186% (0.87 0.02 0.02) = 0.000% HA GLU- 29 - HN LEU 71 13.49 +/- 0.26 0.002% * 0.2667% (0.73 0.02 0.02) = 0.000% HA GLN 116 - HN LEU 71 16.78 +/- 0.66 0.001% * 0.3673% (1.00 0.02 0.02) = 0.000% HB2 SER 82 - HN LEU 71 21.36 +/- 0.72 0.000% * 0.2228% (0.61 0.02 0.02) = 0.000% HA SER 48 - HN LEU 71 23.04 +/- 0.46 0.000% * 0.0916% (0.25 0.02 0.02) = 0.000% Distance limit 2.84 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 = 4.0: HA VAL 41 - HN LEU 71 3.90 +/- 0.23 99.359% * 98.6149% (1.00 2.00 4.00) = 99.995% kept HA HIS 122 - HN LEU 71 9.45 +/- 0.84 0.601% * 0.8255% (0.84 0.02 0.02) = 0.005% HA PHE 45 - HN LEU 71 14.46 +/- 0.26 0.041% * 0.5596% (0.57 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.11 A, kept. Peak 435 (8.93, 8.15, 128.27 ppm): 3 chemical-shift based assignments, quality = 0.606, support = 3.25, residual support = 4.52: HN VAL 42 - HN LEU 71 4.04 +/- 0.23 95.442% * 98.4138% (0.61 3.25 4.53) = 99.967% kept HN LEU 73 - HN LEU 71 7.03 +/- 0.17 3.572% * 0.6063% (0.61 0.02 0.02) = 0.023% HN ILE 19 - HN LEU 71 8.77 +/- 0.43 0.987% * 0.9799% (0.98 0.02 0.02) = 0.010% Distance limit 4.38 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 = 5.4, residual support = 86.6: QD PHE 72 - HN PHE 72 2.98 +/- 0.45 99.850% * 98.8790% (0.45 5.40 86.61) = 99.999% kept HD22 ASN 69 - HN PHE 72 10.08 +/- 0.49 0.095% * 0.5928% (0.73 0.02 0.02) = 0.001% QE PHE 45 - HN PHE 72 11.10 +/- 0.38 0.055% * 0.5281% (0.65 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 437 (5.26, 9.36, 127.59 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 5.14, residual support = 86.6: O HA PHE 72 - HN PHE 72 2.93 +/- 0.01 100.000% *100.0000% (0.53 5.14 86.61) = 100.000% kept Distance limit 4.05 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 = 5.43, residual support = 20.2: O HA LEU 71 - HN PHE 72 2.20 +/- 0.03 99.906% * 99.7803% (1.00 5.43 20.25) = 100.000% kept HA VAL 43 - HN PHE 72 7.38 +/- 0.41 0.074% * 0.0818% (0.22 0.02 0.02) = 0.000% HA ALA 20 - HN PHE 72 9.16 +/- 0.36 0.020% * 0.1379% (0.38 0.02 0.02) = 0.000% Distance limit 3.40 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 = 0.432, support = 0.02, residual support = 0.02: HA PHE 45 - HN PHE 72 12.17 +/- 0.29 67.159% * 7.2068% (0.18 0.02 0.02) = 42.464% kept HA THR 23 - HN PHE 72 16.41 +/- 0.43 11.277% * 29.8815% (0.73 0.02 0.02) = 29.565% kept HA LEU 80 - HN PHE 72 17.32 +/- 0.34 8.153% * 14.0368% (0.34 0.02 0.02) = 10.041% kept HA ASP- 78 - HN PHE 72 20.84 +/- 0.17 2.667% * 39.7133% (0.97 0.02 0.02) = 9.294% kept HB THR 23 - HN PHE 72 16.57 +/- 0.55 10.743% * 9.1616% (0.22 0.02 0.02) = 8.635% kept Distance limit 4.26 A violated in 20 structures by 7.12 A, eliminated. Peak unassigned. Peak 440 (7.61, 8.95, 120.59 ppm): 5 chemical-shift based assignments, quality = 0.487, support = 1.19, residual support = 1.47: QE PHE 60 - HN LEU 73 3.74 +/- 1.09 98.600% * 91.4948% (0.49 1.19 1.47) = 99.967% kept HZ2 TRP 87 - HN LEU 73 10.70 +/- 0.43 0.437% * 3.1325% (0.99 0.02 0.02) = 0.015% HN LEU 63 - HN LEU 73 9.47 +/- 0.71 0.707% * 1.2993% (0.41 0.02 0.02) = 0.010% HD21 ASN 28 - HN LEU 73 12.04 +/- 0.46 0.203% * 3.0979% (0.98 0.02 0.02) = 0.007% HN ILE 56 - HN LEU 73 14.63 +/- 0.85 0.053% * 0.9755% (0.31 0.02 0.02) = 0.001% Distance limit 4.37 A violated in 0 structures by 0.16 A, kept. Peak 441 (5.57, 8.95, 120.59 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 6.29, residual support = 166.9: O HA LEU 73 - HN LEU 73 2.92 +/- 0.01 100.000% *100.0000% (0.95 6.29 166.89) = 100.000% kept Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 442 (5.26, 8.95, 120.59 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 5.14, residual support = 40.0: O HA PHE 72 - HN LEU 73 2.22 +/- 0.03 100.000% *100.0000% (0.53 5.14 40.05) = 100.000% kept Distance limit 2.95 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 = 0.535, support = 3.48, residual support = 7.41: HA VAL 43 - HN LEU 73 3.67 +/- 0.41 92.058% * 68.0947% (0.53 3.55 7.61) = 97.274% kept HA LEU 71 - HN LEU 73 5.97 +/- 0.17 5.576% * 31.4592% (0.84 1.03 0.02) = 2.722% kept HA ALA 20 - HN LEU 73 7.03 +/- 0.29 2.197% * 0.0988% (0.14 0.02 0.02) = 0.003% HA ASN 69 - HN LEU 73 11.81 +/- 0.18 0.093% * 0.2029% (0.28 0.02 0.02) = 0.000% HA HIS 22 - HN LEU 73 12.24 +/- 0.41 0.076% * 0.1444% (0.20 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.02 A, kept. Peak 444 (7.90, 8.48, 121.30 ppm): 5 chemical-shift based assignments, quality = 0.124, support = 3.75, residual support = 9.81: T HN CYS 21 - HN LYS+ 74 2.89 +/- 0.30 99.985% * 95.8247% (0.12 10.00 3.75 9.81) = 100.000% kept T HN ILE 119 - HN LYS+ 74 17.52 +/- 0.60 0.002% * 3.0978% (0.40 10.00 0.02 0.02) = 0.000% HN ILE 89 - HN LYS+ 74 15.06 +/- 0.24 0.006% * 0.4381% (0.57 1.00 0.02 0.02) = 0.000% HN SER 37 - HN LYS+ 74 16.14 +/- 0.43 0.004% * 0.5176% (0.67 1.00 0.02 0.02) = 0.000% HN LYS+ 38 - HN LYS+ 74 17.54 +/- 0.36 0.002% * 0.1218% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 4.03 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 = 0.56, support = 4.38, residual support = 15.6: T HN ILE 19 - HN LYS+ 74 4.10 +/- 0.29 60.451% * 72.7207% (0.54 10.00 3.90 9.67) = 80.587% kept HN LEU 73 - HN LYS+ 74 4.42 +/- 0.03 38.966% * 27.1751% (0.64 1.00 6.37 40.21) = 19.412% kept HN VAL 42 - HN LYS+ 74 8.96 +/- 0.23 0.572% * 0.0853% (0.64 1.00 0.02 0.02) = 0.001% HN LYS+ 106 - HN LYS+ 74 17.25 +/- 0.31 0.011% * 0.0188% (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 446 (5.56, 8.48, 121.30 ppm): 1 chemical-shift based assignment, quality = 0.684, support = 5.51, residual support = 40.2: O HA LEU 73 - HN LYS+ 74 2.38 +/- 0.09 100.000% *100.0000% (0.68 5.51 40.21) = 100.000% kept Distance limit 2.90 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 = 6.1, residual support = 178.3: O HA LYS+ 74 - HN LYS+ 74 2.93 +/- 0.01 99.948% * 98.1572% (0.20 6.10 178.27) = 100.000% kept HA VAL 41 - HN LYS+ 74 10.65 +/- 0.26 0.044% * 0.2292% (0.14 0.02 0.02) = 0.000% HA MET 92 - HN LYS+ 74 15.00 +/- 0.34 0.006% * 1.0044% (0.61 0.02 0.02) = 0.000% HA HIS 122 - HN LYS+ 74 17.59 +/- 0.70 0.002% * 0.6092% (0.37 0.02 0.02) = 0.000% Distance limit 3.94 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 = 3.74, residual support = 8.2: HA ALA 20 - HN LYS+ 74 2.77 +/- 0.30 99.909% * 99.7093% (0.68 3.74 8.20) = 100.000% kept HA LEU 71 - HN LYS+ 74 9.12 +/- 0.16 0.091% * 0.2907% (0.37 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 449 (4.91, 8.53, 128.95 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 5.86, residual support = 27.2: O HA LYS+ 74 - HN VAL 75 2.24 +/- 0.04 99.991% * 99.3182% (0.61 5.86 27.23) = 100.000% kept HA MET 92 - HN VAL 75 10.76 +/- 0.38 0.008% * 0.5574% (1.00 0.02 0.02) = 0.000% HA HIS 122 - HN VAL 75 18.14 +/- 0.62 0.000% * 0.1244% (0.22 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 450 (4.99, 9.10, 128.88 ppm): 2 chemical-shift based assignments, quality = 0.223, support = 3.75, residual support = 35.9: O HA ASP- 76 - HN ASP- 76 2.88 +/- 0.02 99.999% * 97.6656% (0.22 3.75 35.87) = 100.000% kept HA LEU 67 - HN ASP- 76 20.53 +/- 1.21 0.001% * 2.3344% (1.00 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 451 (4.50, 9.14, 128.89 ppm): 5 chemical-shift based assignments, quality = 0.647, support = 3.42, residual support = 9.35: O HA VAL 107 - HN VAL 108 2.21 +/- 0.01 99.921% * 97.6608% (0.65 3.42 9.35) = 100.000% kept HA LYS+ 111 - HN VAL 108 7.39 +/- 0.32 0.074% * 0.1746% (0.20 0.02 0.02) = 0.000% HA ALA 91 - HN VAL 108 13.11 +/- 0.82 0.002% * 0.7067% (0.80 0.02 0.02) = 0.000% HA PRO 52 - HN VAL 108 12.69 +/- 0.45 0.003% * 0.6062% (0.69 0.02 0.02) = 0.000% HA TRP 27 - HN VAL 108 20.18 +/- 0.41 0.000% * 0.8517% (0.97 0.02 0.02) = 0.000% Distance limit 2.92 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 = 5.45, residual support = 28.6: T HN ASP- 78 - HN THR 77 2.75 +/- 0.05 98.846% * 99.9203% (0.98 10.00 5.45 28.63) = 99.999% kept HN VAL 75 - HN THR 77 5.86 +/- 0.29 1.152% * 0.0618% (0.61 1.00 0.02 0.34) = 0.001% HN LYS+ 112 - HN THR 77 18.29 +/- 0.58 0.001% * 0.0179% (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 453 (9.28, 8.52, 119.25 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 5.45, residual support = 28.6: T HN THR 77 - HN ASP- 78 2.75 +/- 0.05 100.000% *100.0000% (1.00 10.00 5.45 28.63) = 100.000% kept Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 454 (8.02, 8.52, 119.25 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 3.8, residual support = 15.7: T HN GLU- 79 - HN ASP- 78 2.37 +/- 0.05 99.982% * 99.9158% (0.99 10.00 3.80 15.74) = 100.000% kept HN THR 94 - HN ASP- 78 10.04 +/- 0.48 0.018% * 0.0842% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 455 (8.53, 8.02, 121.50 ppm): 2 chemical-shift based assignments, quality = 0.563, support = 3.8, residual support = 15.7: T HN ASP- 78 - HN GLU- 79 2.37 +/- 0.05 99.937% * 99.9001% (0.56 10.00 3.80 15.74) = 100.000% kept HN VAL 75 - HN GLU- 79 8.09 +/- 0.19 0.063% * 0.0999% (0.56 1.00 0.02 0.02) = 0.000% Distance limit 2.91 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 = 4.32, residual support = 54.3: O HA GLU- 79 - HN GLU- 79 2.88 +/- 0.03 98.281% * 97.4065% (0.60 4.32 54.28) = 99.995% kept HB THR 77 - HN GLU- 79 5.73 +/- 0.24 1.668% * 0.2761% (0.37 0.02 0.02) = 0.005% HA SER 85 - HN GLU- 79 11.40 +/- 0.35 0.026% * 0.2761% (0.37 0.02 0.02) = 0.000% HA ASP- 44 - HN GLU- 79 12.50 +/- 0.27 0.015% * 0.2395% (0.32 0.02 0.02) = 0.000% HA1 GLY 51 - HN GLU- 79 15.65 +/- 1.20 0.004% * 0.4463% (0.60 0.02 0.02) = 0.000% HA ALA 57 - HN GLU- 79 15.23 +/- 0.99 0.005% * 0.3479% (0.47 0.02 0.02) = 0.000% HA ILE 103 - HN GLU- 79 22.21 +/- 0.48 0.000% * 0.3306% (0.44 0.02 0.02) = 0.000% HA THR 39 - HN GLU- 79 25.50 +/- 0.37 0.000% * 0.4553% (0.61 0.02 0.02) = 0.000% HA MET 11 - HN GLU- 79 31.10 +/- 3.56 0.000% * 0.2216% (0.30 0.02 0.02) = 0.000% Distance limit 3.44 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 = 3.51, residual support = 15.7: O HA ASP- 78 - HN GLU- 79 3.56 +/- 0.06 99.276% * 93.2696% (0.08 3.51 15.74) = 99.970% kept HA PHE 45 - HN GLU- 79 8.12 +/- 0.27 0.719% * 3.8893% (0.60 0.02 0.02) = 0.030% HA VAL 41 - HN GLU- 79 19.32 +/- 0.25 0.004% * 2.0645% (0.32 0.02 0.02) = 0.000% HA HIS 122 - HN GLU- 79 26.06 +/- 0.65 0.001% * 0.7766% (0.12 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 460 (5.00, 9.27, 119.07 ppm): 2 chemical-shift based assignments, quality = 0.526, support = 4.53, residual support = 10.6: O HA ASP- 76 - HN THR 77 2.27 +/- 0.02 100.000% * 99.2768% (0.53 4.53 10.58) = 100.000% kept HA LEU 67 - HN THR 77 22.38 +/- 1.14 0.000% * 0.7232% (0.87 0.02 0.02) = 0.000% Distance limit 2.88 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 = 0.987, residual support = 1.97: HA ALA 47 - HN THR 77 3.39 +/- 0.18 99.325% * 86.6939% (0.57 0.99 1.97) = 99.979% kept HA CYS 50 - HN THR 77 9.01 +/- 1.15 0.361% * 3.0409% (0.98 0.02 0.02) = 0.013% HA TRP 49 - HN THR 77 10.00 +/- 0.17 0.154% * 2.6911% (0.87 0.02 0.02) = 0.005% HA CYS 21 - HN THR 77 11.12 +/- 0.58 0.090% * 2.1310% (0.69 0.02 0.02) = 0.002% HA VAL 108 - HN THR 77 12.09 +/- 0.66 0.052% * 1.3909% (0.45 0.02 0.02) = 0.001% HA1 GLY 109 - HN THR 77 14.60 +/- 0.82 0.017% * 2.9940% (0.97 0.02 0.02) = 0.001% HA LYS+ 102 - HN THR 77 22.42 +/- 0.50 0.001% * 1.0582% (0.34 0.02 0.02) = 0.000% Distance limit 4.25 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 = 0.393, support = 0.0198, residual support = 6.37: HA THR 46 - HN THR 77 4.99 +/- 0.18 83.968% * 6.4690% (0.25 0.02 9.71) = 65.562% kept HA GLN 90 - HN THR 77 6.78 +/- 0.63 15.542% * 17.8206% (0.69 0.02 0.02) = 33.429% kept HA ALA 110 - HN THR 77 13.15 +/- 0.58 0.258% * 14.6879% (0.57 0.02 0.02) = 0.457% HA VAL 42 - HN THR 77 14.99 +/- 0.17 0.115% * 22.5039% (0.87 0.02 0.02) = 0.312% HA PHE 55 - HN THR 77 16.21 +/- 0.76 0.073% * 22.5039% (0.87 0.02 0.02) = 0.198% HA GLN 17 - HN THR 77 18.01 +/- 0.80 0.041% * 8.0073% (0.31 0.02 0.02) = 0.039% HA SER 37 - HN THR 77 26.69 +/- 0.29 0.004% * 8.0073% (0.31 0.02 0.02) = 0.003% Distance limit 4.17 A violated in 14 structures by 0.67 A, eliminated. Peak unassigned. Peak 463 (4.29, 9.27, 119.07 ppm): 12 chemical-shift based assignments, quality = 0.764, support = 4.04, residual support = 37.8: O HB THR 77 - HN THR 77 3.48 +/- 0.01 98.013% * 95.9738% (0.76 4.04 37.77) = 99.995% kept HA GLU- 79 - HN THR 77 7.03 +/- 0.10 1.459% * 0.1730% (0.28 0.02 0.02) = 0.003% HA ASP- 44 - HN THR 77 9.18 +/- 0.16 0.295% * 0.5196% (0.84 0.02 0.02) = 0.002% HA SER 85 - HN THR 77 10.45 +/- 0.52 0.142% * 0.4754% (0.76 0.02 0.02) = 0.001% HA ASP- 86 - HN THR 77 12.70 +/- 0.43 0.043% * 0.4981% (0.80 0.02 0.02) = 0.000% HA1 GLY 51 - HN THR 77 13.02 +/- 1.05 0.041% * 0.0960% (0.15 0.02 0.02) = 0.000% HA ILE 103 - HN THR 77 19.36 +/- 0.42 0.003% * 0.4024% (0.65 0.02 0.02) = 0.000% HA GLU- 14 - HN THR 77 22.53 +/- 1.47 0.001% * 0.4517% (0.73 0.02 0.02) = 0.000% HA LEU 104 - HN THR 77 22.40 +/- 0.39 0.001% * 0.2122% (0.34 0.02 0.02) = 0.000% HA ALA 12 - HN THR 77 28.44 +/- 2.50 0.000% * 0.5196% (0.84 0.02 0.02) = 0.000% HA MET 11 - HN THR 77 31.37 +/- 3.36 0.000% * 0.5396% (0.87 0.02 0.02) = 0.000% HA THR 39 - HN THR 77 23.87 +/- 0.25 0.001% * 0.1385% (0.22 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 465 (8.07, 7.29, 121.74 ppm): 5 chemical-shift based assignments, quality = 0.647, support = 5.11, residual support = 32.8: T HN LEU 80 - HN LYS+ 81 3.51 +/- 0.10 96.664% * 98.5772% (0.65 10.00 5.11 32.78) = 99.998% kept HN SER 85 - HN LYS+ 81 6.19 +/- 0.25 3.319% * 0.0683% (0.45 1.00 0.02 0.02) = 0.002% T HN ALA 34 - HN LYS+ 81 20.19 +/- 0.35 0.003% * 1.1646% (0.76 10.00 0.02 0.02) = 0.000% HN GLN 32 - HN LYS+ 81 17.43 +/- 0.34 0.007% * 0.1273% (0.84 1.00 0.02 0.02) = 0.000% HN CYS 53 - HN LYS+ 81 17.00 +/- 0.73 0.008% * 0.0626% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 466 (8.64, 7.29, 121.74 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.63, residual support = 19.5: T HN SER 82 - HN LYS+ 81 2.75 +/- 0.09 99.933% * 99.8569% (1.00 10.00 4.63 19.48) = 100.000% kept HN GLN 90 - HN LYS+ 81 9.59 +/- 0.90 0.067% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HN GLY 16 - HN LYS+ 81 23.89 +/- 0.87 0.000% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% HN ILE 103 - HN LYS+ 81 23.06 +/- 0.67 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HN SER 117 - HN LYS+ 81 27.86 +/- 0.48 0.000% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 467 (4.82, 7.29, 121.74 ppm): 5 chemical-shift based assignments, quality = 0.687, support = 5.53, residual support = 32.8: O HA LEU 80 - HN LYS+ 81 2.65 +/- 0.05 97.641% * 98.5829% (0.69 5.53 32.78) = 99.988% kept HA ASP- 78 - HN LYS+ 81 5.13 +/- 0.31 2.032% * 0.4910% (0.95 0.02 0.56) = 0.010% HA THR 23 - HN LYS+ 81 7.39 +/- 0.84 0.280% * 0.5087% (0.98 0.02 0.02) = 0.001% HB THR 23 - HN LYS+ 81 9.81 +/- 0.94 0.047% * 0.2731% (0.53 0.02 0.02) = 0.000% HA ASP- 105 - HN LYS+ 81 23.97 +/- 0.55 0.000% * 0.1443% (0.28 0.02 0.02) = 0.000% Distance limit 3.20 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 = 5.33, residual support = 105.0: O HA LYS+ 81 - HN LYS+ 81 2.74 +/- 0.03 99.991% * 98.9029% (0.99 5.33 105.05) = 100.000% kept HA ASN 28 - HN LYS+ 81 13.30 +/- 0.37 0.008% * 0.0834% (0.22 0.02 0.02) = 0.000% HA ARG+ 54 - HN LYS+ 81 19.69 +/- 0.89 0.001% * 0.2721% (0.73 0.02 0.02) = 0.000% HA GLU- 36 - HN LYS+ 81 25.61 +/- 0.30 0.000% * 0.3545% (0.95 0.02 0.02) = 0.000% HA LEU 115 - HN LYS+ 81 23.39 +/- 0.58 0.000% * 0.0742% (0.20 0.02 0.02) = 0.000% HA ALA 124 - HN LYS+ 81 33.27 +/- 0.80 0.000% * 0.3130% (0.84 0.02 0.02) = 0.000% Distance limit 3.26 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 2.77 +/- 0.02 99.947% * 94.1295% (0.25 4.19 34.86) = 99.999% kept HA GLU- 25 - HN SER 82 10.30 +/- 0.46 0.040% * 1.4434% (0.80 0.02 0.02) = 0.001% HA THR 26 - HN SER 82 12.92 +/- 0.42 0.010% * 0.6765% (0.38 0.02 0.02) = 0.000% HA ILE 19 - HN SER 82 17.31 +/- 0.31 0.002% * 1.7397% (0.97 0.02 0.02) = 0.000% HA CYS 53 - HN SER 82 18.64 +/- 0.60 0.001% * 1.7669% (0.98 0.02 0.02) = 0.000% HA GLU- 114 - HN SER 82 26.73 +/- 0.63 0.000% * 0.2440% (0.14 0.02 0.02) = 0.000% Distance limit 3.50 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 = 0.196, support = 0.0198, residual support = 0.0198: HB THR 23 - HN SER 82 9.39 +/- 0.81 99.517% * 32.4951% (0.20 0.02 0.02) = 99.003% kept HA ASP- 105 - HN SER 82 23.31 +/- 0.62 0.483% * 67.5049% (0.41 0.02 0.02) = 0.997% Distance limit 4.15 A violated in 20 structures by 5.24 A, eliminated. Peak unassigned. Peak 471 (6.59, 8.64, 114.33 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 20.9: T HN VAL 83 - HN SER 82 2.74 +/- 0.06 99.998% * 99.9274% (1.00 10.00 5.62 20.94) = 100.000% kept HN CYS 50 - HN SER 82 16.61 +/- 1.11 0.002% * 0.0726% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.34 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 = 4.63, residual support = 19.5: HN LYS+ 81 - HN SER 82 2.75 +/- 0.09 99.974% * 99.3513% (1.00 4.63 19.48) = 100.000% kept HE3 TRP 27 - HN SER 82 11.12 +/- 0.36 0.023% * 0.0958% (0.22 0.02 0.02) = 0.000% QD PHE 60 - HN SER 82 16.21 +/- 0.38 0.002% * 0.3447% (0.80 0.02 0.02) = 0.000% QD PHE 55 - HN SER 82 22.50 +/- 0.87 0.000% * 0.0754% (0.18 0.02 0.02) = 0.000% HN LYS+ 66 - HN SER 82 26.41 +/- 0.33 0.000% * 0.1329% (0.31 0.02 0.02) = 0.000% Distance limit 3.44 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 = 7.52, residual support = 42.7: T HN ALA 84 - HN VAL 83 2.65 +/- 0.04 99.997% * 99.6823% (0.75 10.00 7.52 42.68) = 100.000% kept HE21 GLN 32 - HN VAL 83 17.65 +/- 1.25 0.001% * 0.0840% (0.63 1.00 0.02 0.02) = 0.000% HN LYS+ 111 - HN VAL 83 20.52 +/- 0.62 0.000% * 0.0997% (0.75 1.00 0.02 0.02) = 0.000% HN ILE 56 - HN VAL 83 20.12 +/- 0.78 0.001% * 0.0730% (0.55 1.00 0.02 0.02) = 0.000% HN LEU 63 - HN VAL 83 21.60 +/- 0.42 0.000% * 0.0610% (0.46 1.00 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 474 (8.64, 6.59, 123.60 ppm): 5 chemical-shift based assignments, quality = 0.755, support = 5.62, residual support = 20.9: T HN SER 82 - HN VAL 83 2.74 +/- 0.06 99.925% * 99.8569% (0.75 10.00 5.62 20.94) = 100.000% kept HN GLN 90 - HN VAL 83 9.39 +/- 0.98 0.074% * 0.0375% (0.28 1.00 0.02 0.02) = 0.000% HN ILE 103 - HN VAL 83 18.95 +/- 0.73 0.001% * 0.0222% (0.17 1.00 0.02 0.02) = 0.000% HN GLY 16 - HN VAL 83 22.50 +/- 1.14 0.000% * 0.0525% (0.40 1.00 0.02 0.02) = 0.000% HN SER 117 - HN VAL 83 26.08 +/- 0.54 0.000% * 0.0308% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 3.36 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 2.66 +/- 0.08 99.973% * 99.8725% (0.99 10.00 3.77 20.67) = 100.000% kept HN THR 94 - HN ALA 84 10.80 +/- 0.37 0.023% * 0.0224% (0.22 1.00 0.02 0.02) = 0.000% HN GLN 32 - HN ALA 84 15.84 +/- 0.28 0.002% * 0.0874% (0.87 1.00 0.02 0.02) = 0.000% HN ALA 34 - HN ALA 84 18.37 +/- 0.29 0.001% * 0.0176% (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 476 (6.59, 7.58, 119.96 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 7.52, residual support = 42.7: T HN VAL 83 - HN ALA 84 2.65 +/- 0.04 99.996% * 99.9274% (1.00 10.00 7.52 42.68) = 100.000% kept HN CYS 50 - HN ALA 84 14.82 +/- 1.05 0.004% * 0.0726% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.04 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 = 2.24, residual support = 4.99: HA LYS+ 81 - HN ALA 84 3.24 +/- 0.11 99.943% * 95.6543% (0.80 2.24 4.99) = 100.000% kept HA ASN 28 - HN ALA 84 11.63 +/- 0.29 0.048% * 0.5199% (0.49 0.02 0.02) = 0.000% HA ARG+ 54 - HN ALA 84 19.41 +/- 0.80 0.002% * 1.0308% (0.97 0.02 0.02) = 0.000% HA LEU 115 - HN ALA 84 20.45 +/- 0.62 0.002% * 0.4789% (0.45 0.02 0.02) = 0.000% HA ALA 34 - HN ALA 84 20.50 +/- 0.32 0.002% * 0.3297% (0.31 0.02 0.02) = 0.000% HA GLU- 36 - HN ALA 84 23.79 +/- 0.24 0.001% * 0.7337% (0.69 0.02 0.02) = 0.000% HA1 GLY 101 - HN ALA 84 20.45 +/- 2.30 0.002% * 0.1871% (0.18 0.02 0.02) = 0.000% HA ALA 124 - HN ALA 84 30.35 +/- 0.79 0.000% * 1.0657% (1.00 0.02 0.02) = 0.000% Distance limit 3.97 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 = 0.41, support = 0.0199, residual support = 0.0199: HA GLU- 25 - HN VAL 83 9.35 +/- 0.45 75.323% * 13.1508% (0.34 0.02 0.02) = 65.839% kept HA THR 26 - HN VAL 83 11.84 +/- 0.33 18.310% * 21.2999% (0.55 0.02 0.02) = 25.922% kept HA ILE 19 - HN VAL 83 15.95 +/- 0.36 3.206% * 20.1488% (0.52 0.02 0.02) = 4.293% kept HA CYS 53 - HN VAL 83 17.58 +/- 0.63 1.790% * 27.0775% (0.70 0.02 0.02) = 3.222% kept HA1 GLY 101 - HN VAL 83 19.81 +/- 2.36 1.134% * 7.3142% (0.19 0.02 0.02) = 0.551% HA GLU- 114 - HN VAL 83 24.64 +/- 0.66 0.237% * 11.0089% (0.28 0.02 0.02) = 0.173% Distance limit 4.14 A violated in 20 structures by 4.79 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 4.33 +/- 0.08 79.050% * 99.5391% (0.58 10.00 2.60 5.20) = 99.988% kept HN LEU 80 - HN VAL 83 5.43 +/- 0.17 20.840% * 0.0444% (0.26 1.00 0.02 0.02) = 0.012% HN GLN 32 - HN VAL 83 13.98 +/- 0.28 0.071% * 0.1300% (0.75 1.00 0.02 0.02) = 0.000% T HN CYS 53 - HN VAL 83 17.98 +/- 0.72 0.016% * 0.2281% (0.13 10.00 0.02 0.02) = 0.000% HN ALA 34 - HN VAL 83 16.91 +/- 0.30 0.023% * 0.0584% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.12 A, kept. Peak 480 (8.63, 7.58, 119.96 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 4.21, residual support = 6.64: HN SER 82 - HN ALA 84 3.83 +/- 0.05 95.382% * 99.2269% (0.87 4.21 6.64) = 99.982% kept HN GLN 90 - HN ALA 84 6.78 +/- 0.95 4.608% * 0.3732% (0.69 0.02 0.02) = 0.018% HN ILE 103 - HN ALA 84 18.84 +/- 0.70 0.007% * 0.2644% (0.49 0.02 0.02) = 0.000% HN GLY 16 - HN ALA 84 23.34 +/- 1.03 0.002% * 0.1355% (0.25 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 481 (8.32, 8.05, 111.48 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 3.33, residual support = 13.3: HN ASP- 86 - HN SER 85 2.55 +/- 0.13 99.995% * 97.4563% (0.80 3.33 13.31) = 100.000% kept HN GLN 30 - HN SER 85 15.89 +/- 0.32 0.002% * 0.6335% (0.87 0.02 0.02) = 0.000% HN GLU- 29 - HN SER 85 15.08 +/- 0.38 0.002% * 0.2741% (0.38 0.02 0.02) = 0.000% HN LYS+ 99 - HN SER 85 21.25 +/- 0.32 0.000% * 0.4724% (0.65 0.02 0.02) = 0.000% HE1 HIS 122 - HN SER 85 24.59 +/- 2.26 0.000% * 0.5303% (0.73 0.02 0.02) = 0.000% HN GLU- 14 - HN SER 85 28.94 +/- 1.96 0.000% * 0.6335% (0.87 0.02 0.02) = 0.000% Distance limit 3.26 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 2.66 +/- 0.08 99.883% * 97.8182% (0.90 3.77 20.67) = 100.000% kept HZ2 TRP 87 - HN SER 85 8.84 +/- 0.24 0.079% * 0.1013% (0.18 0.02 0.02) = 0.000% HD21 ASN 28 - HN SER 85 10.08 +/- 0.44 0.036% * 0.1786% (0.31 0.02 0.02) = 0.000% HN LYS+ 111 - HN SER 85 19.76 +/- 0.70 0.001% * 0.5189% (0.90 0.02 0.02) = 0.000% HN ILE 56 - HN SER 85 20.24 +/- 0.75 0.001% * 0.5672% (0.98 0.02 0.02) = 0.000% HE21 GLN 32 - HN SER 85 21.05 +/- 1.29 0.000% * 0.2816% (0.49 0.02 0.02) = 0.000% HN LEU 63 - HN SER 85 23.28 +/- 0.36 0.000% * 0.5341% (0.92 0.02 0.02) = 0.000% Distance limit 3.24 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 4.33 +/- 0.08 99.960% * 99.9526% (0.87 10.00 2.60 5.20) = 100.000% kept HN CYS 50 - HN SER 85 16.25 +/- 1.05 0.040% * 0.0474% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.33 A, kept. Peak 484 (4.29, 8.05, 111.48 ppm): 12 chemical-shift based assignments, quality = 0.986, support = 3.64, residual support = 18.0: O HA SER 85 - HN SER 85 2.79 +/- 0.04 96.425% * 72.4164% (0.99 3.65 18.05) = 98.972% kept HA ASP- 86 - HN SER 85 5.02 +/- 0.11 2.892% * 24.9777% (0.45 2.79 13.31) = 1.024% kept HB THR 77 - HN SER 85 6.63 +/- 0.65 0.623% * 0.3964% (0.99 0.02 0.02) = 0.004% HA GLU- 79 - HN SER 85 9.89 +/- 0.22 0.049% * 0.2426% (0.61 0.02 0.02) = 0.000% HA ASP- 44 - HN SER 85 13.51 +/- 0.34 0.008% * 0.3999% (1.00 0.02 0.02) = 0.000% HA ILE 103 - HN SER 85 18.73 +/- 0.43 0.001% * 0.3783% (0.95 0.02 0.02) = 0.000% HA1 GLY 51 - HN SER 85 19.95 +/- 1.25 0.001% * 0.1644% (0.41 0.02 0.02) = 0.000% HA ALA 57 - HN SER 85 20.04 +/- 0.89 0.001% * 0.0700% (0.18 0.02 0.02) = 0.000% HA THR 39 - HN SER 85 25.46 +/- 0.22 0.000% * 0.2104% (0.53 0.02 0.02) = 0.000% HA GLU- 14 - HN SER 85 27.75 +/- 1.62 0.000% * 0.1501% (0.38 0.02 0.02) = 0.000% HA MET 11 - HN SER 85 36.09 +/- 3.42 0.000% * 0.3990% (1.00 0.02 0.02) = 0.000% HA ALA 12 - HN SER 85 33.31 +/- 2.58 0.000% * 0.1947% (0.49 0.02 0.02) = 0.000% Distance limit 3.29 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 = 0.534, support = 0.02, residual support = 0.02: HA THR 26 - HN SER 85 16.05 +/- 0.40 10.857% * 23.1039% (0.98 0.02 0.02) = 31.945% kept HA ASN 28 - HN SER 85 13.14 +/- 0.36 36.014% * 5.2476% (0.22 0.02 0.02) = 24.069% kept HA GLU- 25 - HN SER 85 13.14 +/- 0.59 36.377% * 4.1279% (0.18 0.02 0.02) = 19.124% kept HA CYS 53 - HN SER 85 17.57 +/- 0.64 6.561% * 14.2963% (0.61 0.02 0.02) = 11.946% kept HA1 GLY 101 - HN SER 85 21.23 +/- 2.19 2.478% * 13.3446% (0.57 0.02 0.02) = 4.212% kept HA ILE 19 - HN SER 85 19.52 +/- 0.33 3.434% * 8.0401% (0.34 0.02 0.02) = 3.516% kept HA GLU- 114 - HN SER 85 24.13 +/- 0.71 0.981% * 17.1158% (0.73 0.02 0.02) = 2.138% kept HA ALA 34 - HN SER 85 22.26 +/- 0.25 1.537% * 8.8463% (0.38 0.02 0.02) = 1.732% kept HA LEU 115 - HN SER 85 21.86 +/- 0.61 1.762% * 5.8774% (0.25 0.02 0.02) = 1.319% kept Distance limit 3.71 A violated in 20 structures by 7.37 A, eliminated. Peak unassigned. Peak 486 (8.05, 8.31, 124.24 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 3.33, residual support = 13.3: T HN SER 85 - HN ASP- 86 2.55 +/- 0.13 99.990% * 99.7141% (0.99 10.00 3.33 13.31) = 100.000% kept HN THR 94 - HN ASP- 86 12.43 +/- 0.34 0.008% * 0.0224% (0.22 1.00 0.02 0.02) = 0.000% HN GLN 32 - HN ASP- 86 15.78 +/- 0.29 0.002% * 0.0873% (0.87 1.00 0.02 0.02) = 0.000% T HN ALA 34 - HN ASP- 86 18.54 +/- 0.22 0.001% * 0.1762% (0.18 10.00 0.02 0.02) = 0.000% Distance limit 3.38 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 2.73 +/- 0.04 99.680% * 98.7385% (0.95 3.69 22.32) = 99.999% kept HE3 TRP 87 - HN ASP- 86 7.10 +/- 0.12 0.320% * 0.1746% (0.31 0.02 22.32) = 0.001% HN GLN 17 - HN ASP- 86 24.14 +/- 0.73 0.000% * 0.5646% (1.00 0.02 0.02) = 0.000% HD21 ASN 69 - HN ASP- 86 26.43 +/- 1.12 0.000% * 0.5223% (0.92 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 488 (4.31, 8.31, 124.24 ppm): 9 chemical-shift based assignments, quality = 0.846, support = 4.03, residual support = 40.1: O HA ASP- 86 - HN ASP- 86 2.73 +/- 0.02 81.056% * 85.9295% (0.87 4.05 40.96) = 97.038% kept O HA SER 85 - HN ASP- 86 3.54 +/- 0.01 17.235% * 12.3223% (0.15 3.27 13.31) = 2.959% kept HA TRP 87 - HN ASP- 86 5.26 +/- 0.03 1.596% * 0.1359% (0.28 0.02 22.32) = 0.003% HB THR 77 - HN ASP- 86 8.38 +/- 0.53 0.105% * 0.0754% (0.15 0.02 0.02) = 0.000% HA ASP- 44 - HN ASP- 86 12.98 +/- 0.33 0.007% * 0.0967% (0.20 0.02 0.02) = 0.000% HA LEU 104 - HN ASP- 86 20.59 +/- 0.61 0.000% * 0.4717% (0.97 0.02 0.02) = 0.000% HA GLU- 14 - HN ASP- 86 27.44 +/- 1.66 0.000% * 0.4512% (0.92 0.02 0.02) = 0.000% HA ALA 12 - HN ASP- 86 32.89 +/- 2.53 0.000% * 0.4083% (0.84 0.02 0.02) = 0.000% HA MET 11 - HN ASP- 86 35.64 +/- 3.32 0.000% * 0.1088% (0.22 0.02 0.02) = 0.000% Distance limit 3.33 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 2.73 +/- 0.04 99.991% * 98.4310% (1.00 3.69 22.32) = 100.000% kept HN GLN 30 - HN TRP 87 15.43 +/- 0.43 0.003% * 0.5336% (1.00 0.02 0.02) = 0.000% HN GLU- 29 - HN TRP 87 15.03 +/- 0.51 0.004% * 0.3883% (0.73 0.02 0.02) = 0.000% HN LYS+ 99 - HN TRP 87 17.64 +/- 0.34 0.001% * 0.1651% (0.31 0.02 0.02) = 0.000% HE1 HIS 122 - HN TRP 87 21.79 +/- 2.58 0.001% * 0.2007% (0.38 0.02 0.02) = 0.000% HN GLU- 14 - HN TRP 87 28.53 +/- 1.87 0.000% * 0.2813% (0.53 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 490 (4.33, 7.69, 117.92 ppm): 6 chemical-shift based assignments, quality = 0.856, support = 4.12, residual support = 66.3: O HA TRP 87 - HN TRP 87 2.94 +/- 0.00 77.623% * 80.4744% (0.90 4.16 69.26) = 93.679% kept O HA ASP- 86 - HN TRP 87 3.62 +/- 0.01 22.375% * 18.8380% (0.25 3.50 22.32) = 6.321% kept HA LEU 104 - HN TRP 87 18.47 +/- 0.58 0.001% * 0.2964% (0.69 0.02 0.02) = 0.000% HA PHE 59 - HN TRP 87 21.31 +/- 0.55 0.001% * 0.1619% (0.38 0.02 0.02) = 0.000% HA GLU- 14 - HN TRP 87 27.47 +/- 1.62 0.000% * 0.1332% (0.31 0.02 0.02) = 0.000% HA ALA 12 - HN TRP 87 33.00 +/- 2.39 0.000% * 0.0961% (0.22 0.02 0.02) = 0.000% Distance limit 3.42 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 98.709% * 24.9430% (0.28 1.88 69.26) = 96.532% kept HE3 TRP 87 - HE1 TRP 87 5.48 +/- 0.00 1.227% * 72.0411% (0.73 2.08 69.26) = 3.466% kept HN TRP 27 - HE1 TRP 87 9.88 +/- 0.66 0.040% * 0.8555% (0.90 0.02 6.21) = 0.001% HN ALA 91 - HE1 TRP 87 10.86 +/- 0.72 0.022% * 0.9455% (0.99 0.02 0.02) = 0.001% HN ALA 61 - HE1 TRP 87 17.77 +/- 0.59 0.001% * 0.9206% (0.97 0.02 0.02) = 0.000% HN THR 39 - HE1 TRP 87 18.40 +/- 0.27 0.001% * 0.2944% (0.31 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 492 (6.74, 10.56, 128.74 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 2.0, residual support = 6.21: HZ2 TRP 27 - HE1 TRP 87 4.30 +/- 0.33 99.974% * 99.7535% (0.80 2.00 6.21) = 100.000% kept HZ PHE 72 - HE1 TRP 87 17.52 +/- 1.16 0.026% * 0.2465% (0.20 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 4 structures by 0.25 A, kept. Peak 493 (4.31, 7.82, 121.71 ppm): 9 chemical-shift based assignments, quality = 0.309, support = 2.91, residual support = 4.61: O HA TRP 87 - HN ALA 88 3.19 +/- 0.05 29.402% * 75.7794% (0.28 3.09 4.93) = 93.621% kept HA ASP- 86 - HN ALA 88 4.02 +/- 0.08 7.424% * 18.1340% (0.87 0.24 0.02) = 5.657% kept HA SER 85 - HN ALA 88 2.81 +/- 0.06 63.079% * 0.2720% (0.15 0.02 0.02) = 0.721% HB THR 77 - HN ALA 88 8.49 +/- 0.45 0.087% * 0.2720% (0.15 0.02 0.02) = 0.001% HA ASP- 44 - HN ALA 88 13.13 +/- 0.39 0.006% * 0.3489% (0.20 0.02 0.02) = 0.000% HA LEU 104 - HN ALA 88 19.83 +/- 0.63 0.001% * 1.7013% (0.97 0.02 0.02) = 0.000% HA GLU- 14 - HN ALA 88 29.50 +/- 1.63 0.000% * 1.6274% (0.92 0.02 0.02) = 0.000% HA ALA 12 - HN ALA 88 35.06 +/- 2.41 0.000% * 1.4725% (0.84 0.02 0.02) = 0.000% HA MET 11 - HN ALA 88 37.80 +/- 3.15 0.000% * 0.3925% (0.22 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 494 (4.32, 7.91, 118.70 ppm): 6 chemical-shift based assignments, quality = 0.601, support = 0.817, residual support = 14.3: HA TRP 87 - HN ILE 89 4.56 +/- 0.20 85.312% * 66.7008% (0.61 0.85 15.34) = 93.361% kept HA ASP- 86 - HN ILE 89 6.19 +/- 0.25 14.662% * 27.5968% (0.53 0.40 0.02) = 6.639% kept HA LEU 104 - HN ILE 89 19.58 +/- 0.63 0.014% * 2.4591% (0.95 0.02 0.02) = 0.001% HA PHE 59 - HN ILE 89 20.60 +/- 0.49 0.010% * 0.4011% (0.15 0.02 0.02) = 0.000% HA GLU- 14 - HN ILE 89 28.17 +/- 1.51 0.002% * 1.5768% (0.61 0.02 0.02) = 0.000% HA ALA 12 - HN ILE 89 33.86 +/- 2.31 0.001% * 1.2654% (0.49 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.30 A, kept. Peak 495 (7.72, 8.62, 127.39 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 6.75, residual support = 32.1: HN ALA 91 - HN GLN 90 2.90 +/- 0.29 99.943% * 99.1369% (0.92 6.75 32.13) = 100.000% kept HE3 TRP 87 - HN GLN 90 10.42 +/- 0.22 0.053% * 0.3072% (0.97 0.02 0.02) = 0.000% HN TRP 27 - HN GLN 90 16.85 +/- 1.44 0.003% * 0.1930% (0.61 0.02 0.02) = 0.000% HN ALA 61 - HN GLN 90 19.21 +/- 1.25 0.001% * 0.3072% (0.97 0.02 0.02) = 0.000% HN GLN 17 - HN GLN 90 24.65 +/- 1.37 0.000% * 0.0557% (0.18 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.04 A, kept. Peak 496 (4.48, 8.62, 127.39 ppm): 6 chemical-shift based assignments, quality = 0.365, support = 5.4, residual support = 92.4: O HA GLN 90 - HN GLN 90 2.55 +/- 0.28 97.207% * 37.4238% (0.34 5.49 95.24) = 95.495% kept HA ALA 91 - HN GLN 90 5.02 +/- 0.41 2.782% * 61.6736% (0.87 3.56 32.13) = 4.504% kept HA VAL 107 - HN GLN 90 14.92 +/- 0.59 0.003% * 0.3858% (0.97 0.02 0.02) = 0.000% HA ALA 110 - HN GLN 90 13.61 +/- 0.68 0.006% * 0.1792% (0.45 0.02 0.02) = 0.000% HA TRP 27 - HN GLN 90 16.49 +/- 1.35 0.001% * 0.2586% (0.65 0.02 0.02) = 0.000% HA PHE 55 - HN GLN 90 18.69 +/- 1.21 0.001% * 0.0791% (0.20 0.02 0.02) = 0.000% Distance limit 3.69 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 = 95.2: O T HE22 GLN 90 - HE21 GLN 90 1.73 +/- 0.00 100.000% * 98.1366% (0.92 10.00 1.00 95.24) = 100.000% kept T HE22 GLN 32 - HE21 GLN 90 28.47 +/- 2.55 0.000% * 1.7760% (0.83 10.00 0.02 0.02) = 0.000% HE22 GLN 17 - HE21 GLN 90 30.06 +/- 2.08 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 = 95.2: O HE21 GLN 90 - HE22 GLN 90 1.73 +/- 0.00 99.974% * 94.3291% (0.76 1.00 95.24) = 100.000% kept HD21 ASN 35 - HE22 GLN 32 7.93 +/- 0.95 0.024% * 0.6127% (0.25 0.02 7.59) = 0.000% HD1 TRP 49 - HE22 GLN 90 12.04 +/- 1.29 0.001% * 0.3809% (0.15 0.02 0.54) = 0.000% HD2 HIS 22 - HE22 GLN 32 17.59 +/- 1.30 0.000% * 0.2362% (0.10 0.02 0.02) = 0.000% HN ALA 57 - HE22 GLN 90 21.37 +/- 1.80 0.000% * 0.5496% (0.22 0.02 0.02) = 0.000% HD2 HIS 22 - HE22 GLN 90 21.98 +/- 1.43 0.000% * 0.6156% (0.25 0.02 0.02) = 0.000% HD21 ASN 35 - HE22 GLN 90 27.78 +/- 2.26 0.000% * 1.5970% (0.65 0.02 0.02) = 0.000% HE21 GLN 90 - HE22 GLN 32 28.47 +/- 2.55 0.000% * 0.7238% (0.29 0.02 0.02) = 0.000% HE21 GLN 116 - HE22 GLN 90 28.51 +/- 2.66 0.000% * 0.4323% (0.18 0.02 0.02) = 0.000% HN ALA 57 - HE22 GLN 32 30.39 +/- 1.10 0.000% * 0.2109% (0.09 0.02 0.02) = 0.000% HD1 TRP 49 - HE22 GLN 32 30.93 +/- 1.19 0.000% * 0.1461% (0.06 0.02 0.02) = 0.000% HE21 GLN 116 - HE22 GLN 32 33.14 +/- 1.03 0.000% * 0.1659% (0.07 0.02 0.02) = 0.000% Distance limit 2.41 A violated in 0 structures by 0.00 A, kept. Peak 499 (8.62, 7.72, 122.85 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 6.75, residual support = 32.1: T HN GLN 90 - HN ALA 91 2.90 +/- 0.29 99.781% * 99.6698% (0.95 10.00 6.75 32.13) = 100.000% kept HN GLY 109 - HN ALA 91 9.30 +/- 0.67 0.100% * 0.0554% (0.53 1.00 0.02 0.02) = 0.000% HN SER 82 - HN ALA 91 11.66 +/- 0.21 0.027% * 0.0235% (0.22 1.00 0.02 0.02) = 0.000% T HN GLN 90 - HN TRP 27 16.85 +/- 1.44 0.003% * 0.1232% (0.12 10.00 0.02 0.02) = 0.000% HN SER 82 - HN TRP 27 9.65 +/- 0.36 0.086% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% HN ILE 103 - HN ALA 91 21.13 +/- 1.30 0.001% * 0.1054% (1.00 1.00 0.02 0.02) = 0.000% HN ILE 103 - HN TRP 27 19.50 +/- 0.65 0.001% * 0.0130% (0.12 1.00 0.02 0.02) = 0.000% HN GLY 109 - HN TRP 27 21.37 +/- 0.41 0.001% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.08 A, kept. Peak 500 (5.58, 7.72, 122.85 ppm): 2 chemical-shift based assignments, quality = 0.199, support = 0.02, residual support = 9.88: HA LEU 73 - HN TRP 27 9.84 +/- 0.46 96.830% * 10.9973% (0.08 0.02 12.50) = 79.055% kept HA LEU 73 - HN ALA 91 17.60 +/- 0.70 3.170% * 89.0027% (0.65 0.02 0.02) = 20.945% kept Distance limit 4.25 A violated in 20 structures by 5.53 A, eliminated. Peak unassigned. Peak 501 (4.49, 7.72, 122.85 ppm): 10 chemical-shift based assignments, quality = 0.834, support = 3.42, residual support = 29.5: O HA ALA 91 - HN ALA 91 2.90 +/- 0.03 43.855% * 83.6630% (1.00 3.12 14.17) = 81.459% kept O HA TRP 27 - HN TRP 27 2.78 +/- 0.02 56.122% * 14.8799% (0.12 4.74 96.70) = 18.541% kept HA VAL 107 - HN ALA 91 14.41 +/- 0.89 0.003% * 0.5082% (0.95 0.02 0.02) = 0.000% HA PRO 52 - HN ALA 91 12.54 +/- 1.30 0.009% * 0.1833% (0.34 0.02 0.02) = 0.000% HA ALA 110 - HN ALA 91 12.13 +/- 0.40 0.008% * 0.0941% (0.18 0.02 0.02) = 0.000% HA TRP 27 - HN ALA 91 17.71 +/- 0.78 0.001% * 0.5082% (0.95 0.02 0.02) = 0.000% HA ALA 91 - HN TRP 27 18.13 +/- 1.44 0.001% * 0.0662% (0.12 0.02 0.02) = 0.000% HA VAL 107 - HN TRP 27 22.02 +/- 0.31 0.000% * 0.0628% (0.12 0.02 0.02) = 0.000% HA PRO 52 - HN TRP 27 25.02 +/- 0.59 0.000% * 0.0226% (0.04 0.02 0.02) = 0.000% HA ALA 110 - HN TRP 27 22.50 +/- 0.32 0.000% * 0.0116% (0.02 0.02 0.02) = 0.000% Distance limit 3.33 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 = 3.65, residual support = 14.6: HN ALA 91 - HN MET 92 3.77 +/- 0.44 99.474% * 98.2731% (0.99 3.65 14.58) = 99.999% kept HD1 TRP 87 - HN MET 92 9.40 +/- 1.38 0.432% * 0.1512% (0.28 0.02 0.02) = 0.001% HE3 TRP 87 - HN MET 92 12.82 +/- 0.76 0.066% * 0.3950% (0.73 0.02 0.02) = 0.000% HN ALA 61 - HN MET 92 15.75 +/- 1.00 0.020% * 0.5250% (0.97 0.02 0.02) = 0.000% HN TRP 27 - HN MET 92 18.41 +/- 1.71 0.007% * 0.4878% (0.90 0.02 0.02) = 0.000% HN THR 39 - HN MET 92 26.50 +/- 0.99 0.001% * 0.1679% (0.31 0.02 0.02) = 0.000% Distance limit 4.78 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 = 63.6: O HA MET 92 - HN MET 92 2.80 +/- 0.05 99.627% * 96.4866% (0.25 4.52 63.62) = 99.998% kept HA PHE 45 - HN MET 92 7.96 +/- 1.62 0.372% * 0.4273% (0.25 0.02 0.02) = 0.002% HA VAL 41 - HN MET 92 19.81 +/- 0.97 0.001% * 1.3723% (0.80 0.02 0.02) = 0.000% HA HIS 122 - HN MET 92 22.65 +/- 0.50 0.000% * 1.7138% (1.00 0.02 0.02) = 0.000% Distance limit 3.94 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 = 3.65, residual support = 14.6: O HA ALA 91 - HN MET 92 2.47 +/- 0.22 99.947% * 98.3181% (0.80 3.65 14.58) = 100.000% kept HA PRO 52 - HN MET 92 10.14 +/- 1.17 0.034% * 0.4627% (0.69 0.02 0.02) = 0.000% HA VAL 107 - HN MET 92 12.34 +/- 0.57 0.009% * 0.4358% (0.65 0.02 0.02) = 0.000% HA LYS+ 111 - HN MET 92 12.79 +/- 1.01 0.009% * 0.1333% (0.20 0.02 0.02) = 0.000% HA TRP 27 - HN MET 92 17.44 +/- 1.74 0.001% * 0.6501% (0.97 0.02 0.02) = 0.000% Distance limit 3.00 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 2.85 +/- 0.29 98.304% * 99.8946% (0.95 10.00 3.30 27.16) = 99.998% kept HN ALA 110 - HN THR 94 5.77 +/- 0.25 1.696% * 0.1054% (1.00 1.00 0.02 0.02) = 0.002% Distance limit 4.08 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 8.85 +/- 0.20 100.000% *100.0000% (0.14 0.02 0.02) = 100.000% kept Distance limit 4.18 A violated in 20 structures by 4.68 A, eliminated. Peak unassigned. Peak 507 (5.04, 8.03, 115.19 ppm): 2 chemical-shift based assignments, quality = 0.223, support = 4.08, residual support = 15.4: O HA PRO 93 - HN THR 94 2.15 +/- 0.00 99.961% * 99.5666% (0.22 4.08 15.37) = 100.000% kept HA ASP- 76 - HN THR 94 8.05 +/- 0.56 0.039% * 0.4334% (0.20 0.02 0.02) = 0.000% Distance limit 3.16 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 = 0.956, support = 0.02, residual support = 0.02: HA MET 92 - HN THR 94 5.94 +/- 0.06 83.525% * 54.6147% (1.00 0.02 0.02) = 89.348% kept HA LYS+ 74 - HN THR 94 7.84 +/- 0.36 16.328% * 33.1992% (0.61 0.02 0.02) = 10.617% kept HA HIS 122 - HN THR 94 17.16 +/- 0.52 0.147% * 12.1862% (0.22 0.02 0.02) = 0.035% Distance limit 3.62 A violated in 20 structures by 2.15 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 3.00 +/- 0.19 99.991% * 99.0525% (0.97 2.00 45.57) = 100.000% kept HN GLY 51 - HN PHE 95 14.32 +/- 0.46 0.009% * 0.9475% (0.92 0.02 0.02) = 0.000% Distance limit 3.81 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 3.20 +/- 0.59 99.739% * 99.3385% (0.87 3.87 73.54) = 99.999% kept HN ALA 47 - HN PHE 95 10.82 +/- 0.48 0.096% * 0.5138% (0.87 0.02 0.02) = 0.000% QE PHE 72 - HN PHE 95 10.26 +/- 1.15 0.164% * 0.1477% (0.25 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.02 A, kept. Peak 511 (5.96, 9.87, 125.46 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.33, residual support = 73.5: O HA PHE 95 - HN PHE 95 2.93 +/- 0.00 100.000% *100.0000% (1.00 4.33 73.54) = 100.000% kept Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 512 (4.94, 9.87, 125.46 ppm): 3 chemical-shift based assignments, quality = 0.647, support = 3.16, residual support = 14.2: O HA THR 94 - HN PHE 95 2.31 +/- 0.07 99.961% * 99.0684% (0.65 3.16 14.21) = 100.000% kept HA LYS+ 74 - HN PHE 95 9.81 +/- 0.28 0.018% * 0.7400% (0.76 0.02 0.02) = 0.000% HA MET 92 - HN PHE 95 9.42 +/- 0.08 0.022% * 0.1916% (0.20 0.02 0.02) = 0.000% Distance limit 3.18 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 2.32 +/- 0.02 100.000% *100.0000% (0.95 4.00 11.99) = 100.000% kept Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 514 (5.31, 9.32, 123.66 ppm): 2 chemical-shift based assignments, quality = 0.938, support = 4.09, residual support = 115.5: O HA MET 96 - HN MET 96 2.91 +/- 0.01 99.544% * 99.9026% (0.94 4.09 115.54) = 100.000% kept HA PHE 72 - HN MET 96 7.17 +/- 0.27 0.456% * 0.0974% (0.19 0.02 0.02) = 0.000% Distance limit 3.76 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 = 4.34, residual support = 57.6: T HN ASP- 105 - HN PHE 97 3.39 +/- 0.29 99.985% * 99.9802% (1.00 10.00 4.34 57.56) = 100.000% kept HN ALA 88 - HN PHE 97 15.13 +/- 0.32 0.015% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.09 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 = 4.1, residual support = 62.6: QD PHE 97 - HN PHE 97 3.52 +/- 0.32 99.648% * 98.9928% (0.80 4.10 62.61) = 99.998% kept HZ3 TRP 87 - HN PHE 97 9.28 +/- 0.40 0.351% * 0.5237% (0.87 0.02 0.02) = 0.002% HE3 TRP 49 - HN PHE 97 22.43 +/- 1.20 0.002% * 0.4835% (0.80 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.20 A, kept. Peak 517 (5.62, 8.40, 123.79 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 2.99, residual support = 10.4: HA LYS+ 106 - HN PHE 97 3.29 +/- 0.28 100.000% *100.0000% (0.98 2.99 10.40) = 100.000% kept Distance limit 4.15 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 = 45.9: O HA MET 96 - HN PHE 97 2.24 +/- 0.03 99.983% * 99.9343% (0.99 6.07 45.86) = 100.000% kept HA PHE 72 - HN PHE 97 9.55 +/- 0.27 0.017% * 0.0657% (0.20 0.02 0.02) = 0.000% Distance limit 2.96 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 = 5.05, residual support = 30.7: T HN VAL 41 - HN LEU 98 3.35 +/- 0.23 100.000% *100.0000% (0.69 10.00 5.05 30.66) = 100.000% kept Distance limit 3.80 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 = 5.19, residual support = 81.0: O HA LEU 98 - HN LEU 98 2.93 +/- 0.00 100.000% *100.0000% (0.80 5.19 81.02) = 100.000% kept Distance limit 4.01 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 = 3.47, residual support = 11.0: O HA PHE 97 - HN LEU 98 2.20 +/- 0.00 100.000% *100.0000% (0.98 3.47 11.01) = 100.000% kept Distance limit 3.00 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 = 0.458, support = 1.12, residual support = 1.91: HA VAL 42 - HN LEU 98 3.10 +/- 0.28 94.508% * 26.2241% (0.45 0.97 0.82) = 87.028% kept HA LEU 40 - HN LEU 98 5.16 +/- 0.25 5.458% * 67.6798% (0.53 2.14 9.19) = 12.971% kept HA SER 37 - HN LEU 98 14.08 +/- 0.22 0.012% * 1.1626% (0.97 0.02 0.02) = 0.001% HA GLN 17 - HN LEU 98 15.55 +/- 0.64 0.007% * 1.1626% (0.97 0.02 0.02) = 0.000% HA THR 46 - HN LEU 98 16.24 +/- 0.27 0.005% * 1.1940% (0.99 0.02 0.02) = 0.000% HA GLU- 15 - HN LEU 98 15.98 +/- 1.31 0.006% * 0.8748% (0.73 0.02 0.02) = 0.000% HA PRO 58 - HN LEU 98 17.55 +/- 0.70 0.003% * 0.8275% (0.69 0.02 0.02) = 0.000% HA SER 13 - HN LEU 98 22.31 +/- 1.39 0.001% * 0.8748% (0.73 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 523 (7.77, 8.33, 118.17 ppm): 10 chemical-shift based assignments, quality = 0.946, support = 0.616, residual support = 1.23: HN LYS+ 102 - HN LYS+ 99 2.82 +/- 0.77 97.531% * 93.7530% (0.95 0.62 1.23) = 99.984% kept HN ASP- 105 - HN LYS+ 99 6.27 +/- 0.29 2.063% * 0.5639% (0.18 0.02 0.02) = 0.013% HN THR 39 - HN LYS+ 99 9.86 +/- 0.31 0.113% * 1.2084% (0.38 0.02 0.02) = 0.001% HN GLU- 36 - HN LYS+ 99 11.96 +/- 0.44 0.037% * 2.5782% (0.80 0.02 0.02) = 0.001% HN GLU- 36 - HN GLN 30 9.15 +/- 0.16 0.186% * 0.1694% (0.05 0.02 0.02) = 0.000% HD1 TRP 87 - HN LYS+ 99 16.40 +/- 0.31 0.006% * 1.3237% (0.41 0.02 0.02) = 0.000% HN THR 39 - HN GLN 30 11.80 +/- 0.17 0.042% * 0.0794% (0.02 0.02 0.02) = 0.000% HD1 TRP 87 - HN GLN 30 13.93 +/- 0.48 0.015% * 0.0870% (0.03 0.02 0.02) = 0.000% HN LYS+ 102 - HN GLN 30 16.45 +/- 1.54 0.004% * 0.2001% (0.06 0.02 0.02) = 0.000% HN ASP- 105 - HN GLN 30 18.18 +/- 0.45 0.003% * 0.0370% (0.01 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.15 A, kept. Peak 524 (5.51, 8.33, 118.17 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 3.96, residual support = 15.7: O HA LEU 98 - HN LYS+ 99 2.28 +/- 0.03 99.999% * 99.9669% (0.99 3.96 15.71) = 100.000% kept HA LEU 98 - HN GLN 30 14.90 +/- 0.49 0.001% * 0.0331% (0.07 0.02 0.02) = 0.000% Distance limit 2.83 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 = 5.13, residual support = 174.5: O HA LYS+ 99 - HN LYS+ 99 2.93 +/- 0.01 99.798% * 98.1927% (0.80 5.13 174.51) = 100.000% kept HA ASN 35 - HN LYS+ 99 8.85 +/- 0.46 0.137% * 0.3092% (0.65 0.02 0.02) = 0.000% HA LEU 123 - HN LYS+ 99 13.24 +/- 0.47 0.012% * 0.2327% (0.49 0.02 0.02) = 0.000% HA ASN 35 - HN GLN 30 11.05 +/- 0.18 0.035% * 0.0203% (0.04 0.02 0.02) = 0.000% HA PHE 59 - HN LYS+ 99 17.56 +/- 0.56 0.002% * 0.2899% (0.61 0.02 0.02) = 0.000% HA ASP- 113 - HN LYS+ 99 21.22 +/- 0.32 0.001% * 0.4769% (1.00 0.02 0.02) = 0.000% HA ILE 56 - HN LYS+ 99 20.64 +/- 1.01 0.001% * 0.2899% (0.61 0.02 0.02) = 0.000% HA TRP 87 - HN LYS+ 99 16.64 +/- 0.50 0.003% * 0.0737% (0.15 0.02 0.02) = 0.000% HA LYS+ 99 - HN GLN 30 14.57 +/- 0.42 0.007% * 0.0251% (0.05 0.02 0.02) = 0.000% HA PHE 59 - HN GLN 30 21.12 +/- 0.86 0.001% * 0.0190% (0.04 0.02 0.02) = 0.000% HA TRP 87 - HN GLN 30 16.98 +/- 0.52 0.003% * 0.0048% (0.01 0.02 0.02) = 0.000% HA ILE 56 - HN GLN 30 22.70 +/- 1.13 0.000% * 0.0190% (0.04 0.02 0.02) = 0.000% HA LEU 123 - HN GLN 30 22.34 +/- 0.76 0.001% * 0.0153% (0.03 0.02 0.02) = 0.000% HA ASP- 113 - HN GLN 30 28.98 +/- 0.47 0.000% * 0.0313% (0.07 0.02 0.02) = 0.000% Distance limit 3.45 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 3.12 +/- 0.49 95.678% * 99.9864% (1.00 10.00 3.61 14.95) = 99.999% kept HN LEU 40 - HN GLU- 100 5.65 +/- 0.76 4.322% * 0.0136% (0.14 1.00 0.02 0.02) = 0.001% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 527 (4.37, 10.11, 128.03 ppm): 7 chemical-shift based assignments, quality = 0.991, support = 6.83, residual support = 40.4: O HA LYS+ 99 - HN GLU- 100 2.18 +/- 0.02 90.126% * 98.8248% (0.99 6.83 40.41) = 99.993% kept HA LEU 40 - HN GLU- 100 3.57 +/- 0.70 9.445% * 0.0578% (0.20 0.02 0.02) = 0.006% HA ASN 35 - HN GLU- 100 5.49 +/- 0.49 0.428% * 0.2696% (0.92 0.02 0.02) = 0.001% HA LEU 123 - HN GLU- 100 13.71 +/- 0.69 0.002% * 0.2339% (0.80 0.02 0.02) = 0.000% HA ILE 56 - HN GLU- 100 22.87 +/- 1.13 0.000% * 0.2619% (0.90 0.02 0.02) = 0.000% HA PHE 59 - HN GLU- 100 19.22 +/- 0.76 0.000% * 0.0901% (0.31 0.02 0.02) = 0.000% HA ASP- 113 - HN GLU- 100 24.21 +/- 0.40 0.000% * 0.2619% (0.90 0.02 0.02) = 0.000% Distance limit 3.11 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 2.71 +/- 0.70 99.670% * 98.8236% (0.95 3.13 12.52) = 99.999% kept HN GLU- 36 - HN GLY 101 9.65 +/- 0.96 0.078% * 0.5345% (0.80 0.02 0.02) = 0.000% HN THR 39 - HN GLY 101 8.49 +/- 1.05 0.145% * 0.2505% (0.38 0.02 0.02) = 0.000% HN ASP- 105 - HN GLY 101 9.57 +/- 0.39 0.104% * 0.1169% (0.18 0.02 0.02) = 0.000% HD1 TRP 87 - HN GLY 101 17.12 +/- 0.61 0.003% * 0.2744% (0.41 0.02 0.02) = 0.000% Distance limit 4.00 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 = 0.616, residual support = 1.23: HN LYS+ 99 - HN LYS+ 102 2.82 +/- 0.77 99.850% * 92.6808% (0.98 0.62 1.23) = 99.997% kept HE1 HIS 122 - HN LYS+ 102 14.42 +/- 3.05 0.098% * 2.9057% (0.95 0.02 0.02) = 0.003% HN ASN 35 - HN LYS+ 102 10.58 +/- 1.55 0.046% * 0.4740% (0.15 0.02 0.02) = 0.000% HN GLN 30 - HN LYS+ 102 16.45 +/- 1.54 0.004% * 0.7659% (0.25 0.02 0.02) = 0.000% HN ASP- 86 - HN LYS+ 102 19.69 +/- 0.87 0.002% * 0.6079% (0.20 0.02 0.02) = 0.000% HN GLU- 14 - HN LYS+ 102 24.89 +/- 2.44 0.000% * 2.5657% (0.84 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.10 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 2.71 +/- 0.70 99.948% * 99.9864% (1.00 10.00 3.13 12.52) = 100.000% kept HN LEU 40 - HN LYS+ 102 9.93 +/- 1.24 0.052% * 0.0136% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.05 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 3.12 +/- 0.49 100.000% *100.0000% (0.80 10.00 3.61 14.95) = 100.000% kept Distance limit 3.99 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 3.90 +/- 0.64 85.791% * 94.6250% (0.99 1.43 1.43) = 99.887% kept HA ASN 35 - HN GLY 101 6.31 +/- 0.91 5.563% * 1.2330% (0.92 0.02 0.02) = 0.084% HA LEU 40 - HN GLY 101 5.95 +/- 1.08 8.613% * 0.2643% (0.20 0.02 0.02) = 0.028% HA LEU 123 - HN GLY 101 15.74 +/- 0.86 0.024% * 1.0695% (0.80 0.02 0.02) = 0.000% HA ILE 56 - HN GLY 101 23.32 +/- 1.36 0.002% * 1.1979% (0.90 0.02 0.02) = 0.000% HA PHE 59 - HN GLY 101 20.28 +/- 0.93 0.005% * 0.4123% (0.31 0.02 0.02) = 0.000% HA ASP- 113 - HN GLY 101 24.50 +/- 0.51 0.002% * 1.1979% (0.90 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.05 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 2.50 +/- 0.19 99.920% * 96.7496% (1.00 2.86 15.44) = 99.999% kept HA ALA 34 - HN GLY 101 8.61 +/- 1.14 0.072% * 0.6546% (0.97 0.02 0.02) = 0.000% HA ASN 28 - HN GLY 101 12.96 +/- 0.91 0.005% * 0.5666% (0.84 0.02 0.02) = 0.000% HA LEU 115 - HN GLY 101 18.46 +/- 0.66 0.001% * 0.5884% (0.87 0.02 0.02) = 0.000% HA THR 26 - HN GLY 101 18.26 +/- 1.01 0.001% * 0.4388% (0.65 0.02 0.02) = 0.000% HA ALA 124 - HN GLY 101 16.05 +/- 1.28 0.002% * 0.1510% (0.22 0.02 0.02) = 0.000% HA GLU- 114 - HN GLY 101 20.42 +/- 0.61 0.000% * 0.6417% (0.95 0.02 0.02) = 0.000% HA ARG+ 54 - HN GLY 101 27.87 +/- 1.39 0.000% * 0.2094% (0.31 0.02 0.02) = 0.000% Distance limit 3.67 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 = 6.6, residual support = 39.0: HN LEU 104 - HN ILE 103 4.53 +/- 0.10 99.956% * 99.3934% (0.49 6.60 39.03) = 100.000% kept HN PHE 72 - HN ILE 103 16.46 +/- 0.32 0.044% * 0.6066% (0.98 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.24 A, kept. Peak 536 (4.60, 8.62, 122.05 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 5.99, residual support = 22.6: O HA LYS+ 102 - HN ILE 103 2.30 +/- 0.12 99.999% * 99.2674% (0.97 5.99 22.60) = 100.000% kept HA CYS 21 - HN ILE 103 21.07 +/- 0.60 0.000% * 0.2360% (0.69 0.02 0.02) = 0.000% HA1 GLY 109 - HN ILE 103 18.80 +/- 0.56 0.000% * 0.1172% (0.34 0.02 0.02) = 0.000% HA ALA 20 - HN ILE 103 21.32 +/- 0.46 0.000% * 0.1061% (0.31 0.02 0.02) = 0.000% HA CYS 50 - HN ILE 103 25.41 +/- 0.71 0.000% * 0.1061% (0.31 0.02 0.02) = 0.000% HA TRP 49 - HN ILE 103 29.04 +/- 0.82 0.000% * 0.1673% (0.49 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 537 (4.28, 8.62, 122.05 ppm): 12 chemical-shift based assignments, quality = 0.98, support = 7.02, residual support = 138.4: O HA ILE 103 - HN ILE 103 2.79 +/- 0.05 99.981% * 98.0083% (0.98 7.02 138.42) = 100.000% kept HA THR 39 - HN ILE 103 13.85 +/- 0.56 0.007% * 0.2379% (0.84 0.02 0.02) = 0.000% HA ASP- 44 - HN ILE 103 14.04 +/- 0.38 0.006% * 0.2471% (0.87 0.02 0.02) = 0.000% HA SER 85 - HN ILE 103 19.30 +/- 0.60 0.001% * 0.2629% (0.92 0.02 0.02) = 0.000% HA ASP- 86 - HN ILE 103 16.08 +/- 0.67 0.003% * 0.0564% (0.20 0.02 0.02) = 0.000% HB THR 77 - HN ILE 103 21.27 +/- 0.64 0.001% * 0.2629% (0.92 0.02 0.02) = 0.000% HA ALA 57 - HN ILE 103 22.24 +/- 0.97 0.000% * 0.1171% (0.41 0.02 0.02) = 0.000% HA GLU- 79 - HN ILE 103 25.54 +/- 0.63 0.000% * 0.2554% (0.90 0.02 0.02) = 0.000% HA1 GLY 51 - HN ILE 103 28.43 +/- 0.48 0.000% * 0.2068% (0.73 0.02 0.02) = 0.000% HA MET 11 - HN ILE 103 33.23 +/- 2.49 0.000% * 0.2379% (0.84 0.02 0.02) = 0.000% HA GLU- 14 - HN ILE 103 26.73 +/- 1.67 0.000% * 0.0439% (0.15 0.02 0.02) = 0.000% HA ALA 12 - HN ILE 103 31.00 +/- 2.29 0.000% * 0.0634% (0.22 0.02 0.02) = 0.000% Distance limit 3.90 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 = 6.98, residual support = 38.0: T HN ASP- 105 - HN LEU 104 2.57 +/- 0.24 99.999% * 99.9802% (1.00 10.00 6.98 38.00) = 100.000% kept HN ALA 88 - HN LEU 104 17.71 +/- 0.66 0.001% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.23 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 = 2.8, residual support = 6.74: HA LEU 98 - HN LEU 104 2.61 +/- 0.37 100.000% *100.0000% (0.80 2.80 6.74) = 100.000% kept Distance limit 3.74 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 = 6.67, residual support = 39.0: O HA ILE 103 - HN LEU 104 2.22 +/- 0.05 99.990% * 97.8250% (0.95 6.67 39.03) = 100.000% kept HA ASP- 44 - HN LEU 104 11.64 +/- 0.30 0.005% * 0.3103% (1.00 0.02 0.02) = 0.000% HA THR 39 - HN LEU 104 12.19 +/- 0.47 0.004% * 0.1633% (0.53 0.02 0.02) = 0.000% HA SER 85 - HN LEU 104 20.25 +/- 0.65 0.000% * 0.3076% (0.99 0.02 0.02) = 0.000% HA ASP- 86 - HN LEU 104 17.77 +/- 0.60 0.000% * 0.1391% (0.45 0.02 0.02) = 0.000% HB THR 77 - HN LEU 104 20.59 +/- 0.60 0.000% * 0.3076% (0.99 0.02 0.02) = 0.000% HA ALA 57 - HN LEU 104 18.83 +/- 0.89 0.000% * 0.0543% (0.18 0.02 0.02) = 0.000% HA GLU- 79 - HN LEU 104 24.99 +/- 0.47 0.000% * 0.1882% (0.61 0.02 0.02) = 0.000% HA GLU- 14 - HN LEU 104 24.26 +/- 1.41 0.000% * 0.1165% (0.38 0.02 0.02) = 0.000% HA1 GLY 51 - HN LEU 104 25.95 +/- 0.45 0.000% * 0.1276% (0.41 0.02 0.02) = 0.000% HA MET 11 - HN LEU 104 30.89 +/- 2.37 0.000% * 0.3096% (1.00 0.02 0.02) = 0.000% HA ALA 12 - HN LEU 104 28.63 +/- 2.03 0.000% * 0.1510% (0.49 0.02 0.02) = 0.000% Distance limit 2.89 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 = 4.34, residual support = 57.6: T HN PHE 97 - HN ASP- 105 3.39 +/- 0.29 99.915% * 99.7623% (0.73 10.00 4.34 57.56) = 100.000% kept HN LEU 115 - HN ASP- 105 11.71 +/- 0.34 0.070% * 0.0998% (0.73 1.00 0.02 0.02) = 0.000% HN ASN 35 - HN ASP- 105 15.07 +/- 0.48 0.014% * 0.0382% (0.28 1.00 0.02 0.02) = 0.000% HN ALA 12 - HN ASP- 105 29.71 +/- 1.99 0.000% * 0.0998% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.02 A, kept. Peak 542 (9.39, 7.80, 116.22 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 6.98, residual support = 38.0: T HN LEU 104 - HN ASP- 105 2.57 +/- 0.24 99.995% * 99.9822% (0.87 10.00 6.98 38.00) = 100.000% kept HN PHE 72 - HN ASP- 105 13.79 +/- 0.27 0.005% * 0.0178% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.19 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 = 135.7: O HA LYS+ 106 - HN LYS+ 106 2.89 +/- 0.02 100.000% *100.0000% (0.95 5.19 135.72) = 100.000% kept Distance limit 3.70 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 = 19.6: O HA ASP- 105 - HN LYS+ 106 2.53 +/- 0.02 99.999% * 98.2515% (0.92 3.48 19.58) = 100.000% kept HA LEU 80 - HN LYS+ 106 21.80 +/- 0.59 0.000% * 0.5786% (0.95 0.02 0.02) = 0.000% HB THR 23 - HN LYS+ 106 25.57 +/- 0.52 0.000% * 0.6102% (1.00 0.02 0.02) = 0.000% HA THR 23 - HN LYS+ 106 24.45 +/- 0.55 0.000% * 0.3710% (0.61 0.02 0.02) = 0.000% HA ASP- 78 - HN LYS+ 106 22.72 +/- 0.59 0.000% * 0.1888% (0.31 0.02 0.02) = 0.000% Distance limit 3.20 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 = 40.9: O HA ASP- 105 - HN ASP- 105 2.88 +/- 0.02 99.999% * 98.5930% (0.92 4.34 40.93) = 100.000% kept HA LEU 80 - HN ASP- 105 21.92 +/- 0.51 0.001% * 0.4655% (0.95 0.02 0.02) = 0.000% HB THR 23 - HN ASP- 105 24.42 +/- 0.50 0.000% * 0.4911% (1.00 0.02 0.02) = 0.000% HA THR 23 - HN ASP- 105 23.73 +/- 0.46 0.000% * 0.2985% (0.61 0.02 0.02) = 0.000% HA ASP- 78 - HN ASP- 105 24.08 +/- 0.41 0.000% * 0.1519% (0.31 0.02 0.02) = 0.000% Distance limit 4.04 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 = 0.414, support = 5.43, residual support = 29.8: O HA LEU 104 - HN ASP- 105 3.63 +/- 0.01 74.502% * 50.5766% (0.34 6.19 38.00) = 76.204% kept HA ILE 103 - HN ASP- 105 4.39 +/- 0.34 25.341% * 46.4296% (0.65 3.00 3.72) = 23.795% kept HA ASP- 44 - HN ASP- 105 10.71 +/- 0.24 0.114% * 0.4002% (0.84 0.02 0.02) = 0.001% HA THR 39 - HN ASP- 105 13.33 +/- 0.36 0.031% * 0.1067% (0.22 0.02 0.02) = 0.000% HA ASP- 86 - HN ASP- 105 18.49 +/- 0.47 0.004% * 0.3837% (0.80 0.02 0.02) = 0.000% HB THR 77 - HN ASP- 105 20.04 +/- 0.49 0.003% * 0.3662% (0.76 0.02 0.02) = 0.000% HA SER 85 - HN ASP- 105 20.41 +/- 0.50 0.002% * 0.3662% (0.76 0.02 0.02) = 0.000% HA GLU- 14 - HN ASP- 105 24.22 +/- 1.33 0.001% * 0.3479% (0.73 0.02 0.02) = 0.000% HA ALA 12 - HN ASP- 105 28.76 +/- 1.92 0.000% * 0.4002% (0.84 0.02 0.02) = 0.000% HA GLU- 79 - HN ASP- 105 24.84 +/- 0.38 0.001% * 0.1332% (0.28 0.02 0.02) = 0.000% HA MET 11 - HN ASP- 105 31.05 +/- 2.38 0.000% * 0.4156% (0.87 0.02 0.02) = 0.000% HA1 GLY 51 - HN ASP- 105 24.17 +/- 0.33 0.001% * 0.0739% (0.15 0.02 0.02) = 0.000% Distance limit 3.60 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 4.45 +/- 0.15 99.668% * 98.5222% (0.87 1.50 2.48) = 99.996% kept HZ3 TRP 87 - HN VAL 107 11.77 +/- 0.54 0.312% * 1.2126% (0.80 0.02 0.02) = 0.004% HE3 TRP 49 - HN VAL 107 18.60 +/- 1.11 0.020% * 0.2652% (0.18 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.18 A, kept. Peak 548 (5.62, 9.57, 125.50 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 4.28, residual support = 25.4: O HA LYS+ 106 - HN VAL 107 2.20 +/- 0.02 100.000% *100.0000% (0.98 4.28 25.38) = 100.000% kept Distance limit 3.02 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 = 55.1: O HA VAL 107 - HN VAL 107 2.93 +/- 0.00 99.711% * 98.5975% (0.95 3.66 55.05) = 100.000% kept HA ALA 110 - HN VAL 107 7.88 +/- 0.27 0.272% * 0.0998% (0.18 0.02 0.02) = 0.000% HA ALA 91 - HN VAL 107 14.26 +/- 0.32 0.008% * 0.5688% (1.00 0.02 0.02) = 0.000% HA PRO 52 - HN VAL 107 14.42 +/- 0.36 0.007% * 0.1945% (0.34 0.02 0.02) = 0.000% HA TRP 27 - HN VAL 107 17.17 +/- 0.35 0.002% * 0.5393% (0.95 0.02 0.02) = 0.000% Distance limit 3.92 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 = 5.55, residual support = 57.6: QD PHE 97 - HN ASP- 105 3.40 +/- 0.59 99.897% * 99.5965% (0.87 5.55 57.56) = 100.000% kept HZ3 TRP 87 - HN ASP- 105 11.63 +/- 0.60 0.102% * 0.3311% (0.80 0.02 0.02) = 0.000% HE3 TRP 49 - HN ASP- 105 24.99 +/- 1.13 0.001% * 0.0724% (0.18 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 551 (4.93, 8.60, 114.88 ppm): 3 chemical-shift based assignments, quality = 0.26, support = 0.02, residual support = 0.02: HA THR 94 - HN GLY 109 3.55 +/- 0.20 96.924% * 19.2756% (0.26 0.02 0.02) = 95.936% kept HA MET 92 - HN GLY 109 6.42 +/- 0.33 3.035% * 25.3346% (0.34 0.02 0.02) = 3.949% kept HA LYS+ 74 - HN GLY 109 13.04 +/- 0.45 0.041% * 55.3898% (0.74 0.02 0.02) = 0.116% Distance limit 4.23 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 = 0.441, support = 2.38, residual support = 8.39: O HA VAL 108 - HN GLY 109 2.24 +/- 0.03 83.367% * 35.1168% (0.34 2.49 8.19) = 73.746% kept O HA1 GLY 109 - HN GLY 109 2.94 +/- 0.01 16.617% * 62.7194% (0.73 2.07 8.94) = 26.253% kept HA CYS 50 - HN GLY 109 10.22 +/- 0.67 0.010% * 0.6162% (0.74 0.02 0.02) = 0.000% HA ALA 47 - HN GLY 109 11.60 +/- 0.80 0.005% * 0.3559% (0.43 0.02 0.02) = 0.000% HA TRP 49 - HN GLY 109 14.39 +/- 0.94 0.001% * 0.5453% (0.65 0.02 0.02) = 0.000% HA CYS 21 - HN GLY 109 19.94 +/- 0.53 0.000% * 0.4318% (0.52 0.02 0.02) = 0.000% HA LYS+ 102 - HN GLY 109 19.54 +/- 0.45 0.000% * 0.2144% (0.26 0.02 0.02) = 0.000% Distance limit 3.15 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 3.25 +/- 0.25 98.489% * 97.3114% (0.90 3.04 9.12) = 99.989% kept HN ILE 56 - HN ALA 110 6.70 +/- 0.65 1.466% * 0.6989% (0.98 0.02 6.88) = 0.011% HN LEU 63 - HN ALA 110 13.10 +/- 0.62 0.027% * 0.6582% (0.92 0.02 0.02) = 0.000% HN ALA 84 - HN ALA 110 15.84 +/- 0.61 0.009% * 0.6395% (0.90 0.02 0.02) = 0.000% HZ2 TRP 87 - HN ALA 110 16.07 +/- 0.61 0.008% * 0.1249% (0.18 0.02 0.02) = 0.000% HD21 ASN 28 - HN ALA 110 20.83 +/- 0.40 0.002% * 0.2201% (0.31 0.02 0.02) = 0.000% HE21 GLN 32 - HN ALA 110 28.62 +/- 0.89 0.000% * 0.3471% (0.49 0.02 0.02) = 0.000% Distance limit 4.38 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 = 0.731, support = 1.67, residual support = 3.91: O HA1 GLY 109 - HN ALA 110 3.58 +/- 0.04 48.172% * 61.3442% (0.69 2.07 6.20) = 61.068% kept HA VAL 108 - HN ALA 110 3.54 +/- 0.23 51.605% * 36.5045% (0.80 1.06 0.31) = 38.929% kept HA CYS 50 - HN ALA 110 9.40 +/- 0.54 0.157% * 0.6273% (0.73 0.02 0.02) = 0.002% HA ALA 47 - HN ALA 110 11.51 +/- 0.74 0.048% * 0.7748% (0.90 0.02 0.02) = 0.001% HA TRP 49 - HN ALA 110 13.69 +/- 0.85 0.017% * 0.4545% (0.53 0.02 0.02) = 0.000% HA CYS 21 - HN ALA 110 19.96 +/- 0.52 0.002% * 0.2947% (0.34 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 555 (4.49, 8.75, 122.21 ppm): 5 chemical-shift based assignments, quality = 0.175, support = 2.74, residual support = 9.58: O HA ALA 110 - HN ALA 110 2.28 +/- 0.05 99.687% * 88.1192% (0.18 2.74 9.58) = 99.990% kept HA VAL 107 - HN ALA 110 6.38 +/- 0.24 0.214% * 3.4786% (0.95 0.02 0.02) = 0.008% HA PRO 52 - HN ALA 110 7.52 +/- 0.45 0.085% * 1.2544% (0.34 0.02 0.02) = 0.001% HA ALA 91 - HN ALA 110 10.15 +/- 0.44 0.014% * 3.6692% (1.00 0.02 0.02) = 0.001% HA TRP 27 - HN ALA 110 20.08 +/- 0.35 0.000% * 3.4786% (0.95 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 556 (8.49, 7.58, 125.75 ppm): 5 chemical-shift based assignments, quality = 0.991, support = 5.34, residual support = 26.6: T HN LYS+ 112 - HN LYS+ 111 4.26 +/- 0.13 99.823% * 99.8172% (0.99 10.00 5.34 26.58) = 100.000% kept HN THR 46 - HN LYS+ 111 12.96 +/- 0.51 0.132% * 0.0199% (0.20 1.00 0.02 0.02) = 0.000% HN LYS+ 74 - HN LYS+ 111 17.31 +/- 0.43 0.023% * 0.0570% (0.57 1.00 0.02 0.02) = 0.000% HN ASP- 78 - HN LYS+ 111 17.53 +/- 0.70 0.022% * 0.0155% (0.15 1.00 0.02 0.02) = 0.000% HN MET 11 - HN LYS+ 111 35.81 +/- 3.65 0.000% * 0.0903% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.31 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 3.25 +/- 0.25 99.881% * 99.9053% (1.00 10.00 3.04 9.12) = 100.000% kept HN PHE 45 - HN LYS+ 111 10.20 +/- 0.37 0.119% * 0.0947% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 4.15 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 = 0.843, support = 0.02, residual support = 0.02: QD PHE 45 - HN LYS+ 111 10.63 +/- 0.36 52.524% * 58.2608% (1.00 0.02 0.02) = 75.660% kept HE22 GLN 116 - HN LYS+ 111 12.06 +/- 1.08 26.920% * 19.8732% (0.34 0.02 0.02) = 13.227% kept HD2 HIS 122 - HN LYS+ 111 12.44 +/- 0.40 20.556% * 21.8659% (0.38 0.02 0.02) = 11.113% kept Distance limit 4.30 A violated in 20 structures by 5.21 A, eliminated. Peak unassigned. Peak 559 (4.48, 7.58, 125.75 ppm): 6 chemical-shift based assignments, quality = 0.448, support = 3.04, residual support = 9.11: O HA ALA 110 - HN LYS+ 111 2.65 +/- 0.18 98.255% * 95.7623% (0.45 3.04 9.12) = 99.976% kept HA VAL 107 - HN LYS+ 111 5.32 +/- 0.22 1.659% * 1.3549% (0.97 0.02 0.02) = 0.024% HA PHE 55 - HN LYS+ 111 9.09 +/- 0.70 0.076% * 0.2778% (0.20 0.02 0.02) = 0.000% HA ALA 91 - HN LYS+ 111 13.27 +/- 0.59 0.007% * 1.2178% (0.87 0.02 0.02) = 0.000% HA GLN 90 - HN LYS+ 111 16.36 +/- 0.59 0.002% * 0.4789% (0.34 0.02 0.02) = 0.000% HA TRP 27 - HN LYS+ 111 22.01 +/- 0.33 0.000% * 0.9082% (0.65 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.01 A, kept. Peak 560 (4.54, 8.49, 124.18 ppm): 3 chemical-shift based assignments, quality = 0.526, support = 7.1, residual support = 26.6: O HA LYS+ 111 - HN LYS+ 112 2.19 +/- 0.01 99.982% * 99.4595% (0.53 7.10 26.58) = 100.000% kept HA VAL 108 - HN LYS+ 112 9.25 +/- 0.29 0.018% * 0.3016% (0.57 0.02 0.02) = 0.000% HA ALA 47 - HN LYS+ 112 17.10 +/- 0.63 0.000% * 0.2389% (0.45 0.02 0.02) = 0.000% Distance limit 2.82 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 2.62 +/- 0.19 95.866% * 99.7300% (0.81 10.00 3.79 19.85) = 99.996% kept HN GLN 116 - HN ASP- 113 4.52 +/- 0.16 3.936% * 0.0946% (0.76 1.00 0.02 1.50) = 0.004% HN THR 118 - HN ASP- 113 7.56 +/- 0.21 0.184% * 0.0682% (0.55 1.00 0.02 0.02) = 0.000% HN PHE 60 - HN ASP- 113 11.64 +/- 0.55 0.014% * 0.0433% (0.35 1.00 0.02 0.02) = 0.000% HN LEU 71 - HN ASP- 113 21.61 +/- 0.57 0.000% * 0.0639% (0.52 1.00 0.02 0.02) = 0.000% Distance limit 3.11 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 2.62 +/- 0.19 100.000% *100.0000% (1.00 10.00 3.79 19.85) = 100.000% kept Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 563 (4.15, 8.16, 121.97 ppm): 7 chemical-shift based assignments, quality = 0.956, support = 3.63, residual support = 37.8: O HA GLU- 114 - HN GLU- 114 2.83 +/- 0.04 97.091% * 58.3297% (0.97 3.61 38.25) = 97.973% kept HA LEU 115 - HN GLU- 114 5.10 +/- 0.12 2.889% * 40.5678% (0.53 4.61 16.09) = 2.027% kept HA CYS 53 - HN GLU- 114 11.81 +/- 0.49 0.019% * 0.1033% (0.31 0.02 0.02) = 0.000% HA1 GLY 101 - HN GLU- 114 23.25 +/- 0.97 0.000% * 0.2902% (0.87 0.02 0.02) = 0.000% HA ALA 34 - HN GLU- 114 24.67 +/- 0.48 0.000% * 0.2298% (0.69 0.02 0.02) = 0.000% HA ASN 28 - HN GLU- 114 25.45 +/- 0.44 0.000% * 0.1628% (0.49 0.02 0.02) = 0.000% HA THR 26 - HN GLU- 114 29.63 +/- 0.41 0.000% * 0.3165% (0.95 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 564 (4.53, 8.43, 117.70 ppm): 4 chemical-shift based assignments, quality = 0.739, support = 2.08, residual support = 5.57: HA LYS+ 111 - HN ASP- 113 3.47 +/- 0.12 99.718% * 99.1604% (0.74 2.08 5.57) = 99.999% kept HA VAL 108 - HN ASP- 113 10.02 +/- 0.25 0.176% * 0.2735% (0.21 0.02 0.02) = 0.000% HA PRO 52 - HN ASP- 113 11.16 +/- 0.80 0.103% * 0.3741% (0.29 0.02 0.02) = 0.000% HA ALA 47 - HN ASP- 113 19.26 +/- 0.59 0.004% * 0.1921% (0.15 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 565 (4.37, 8.43, 117.70 ppm): 7 chemical-shift based assignments, quality = 0.851, support = 3.19, residual support = 13.6: O HA ASP- 113 - HN ASP- 113 2.77 +/- 0.06 99.795% * 97.9702% (0.85 3.19 13.58) = 99.999% kept HA ILE 56 - HN ASP- 113 8.24 +/- 0.44 0.158% * 0.3729% (0.52 0.02 0.02) = 0.001% HA PHE 59 - HN ASP- 113 10.13 +/- 0.48 0.045% * 0.3729% (0.52 0.02 0.02) = 0.000% HA LEU 123 - HN ASP- 113 17.45 +/- 0.30 0.002% * 0.2992% (0.41 0.02 0.02) = 0.000% HA LYS+ 99 - HN ASP- 113 22.43 +/- 0.31 0.000% * 0.4923% (0.68 0.02 0.02) = 0.000% HA TRP 87 - HN ASP- 113 21.91 +/- 0.57 0.000% * 0.0949% (0.13 0.02 0.02) = 0.000% HA ASN 35 - HN ASP- 113 28.58 +/- 0.45 0.000% * 0.3977% (0.55 0.02 0.02) = 0.000% Distance limit 3.34 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 = 0.919, support = 7.57, residual support = 85.8: T HN GLN 116 - HN LEU 115 2.73 +/- 0.11 38.476% * 85.2879% (0.99 10.00 8.18 104.14) = 79.127% kept HN GLU- 114 - HN LEU 115 2.54 +/- 0.14 59.573% * 14.5278% (0.65 1.00 5.22 16.09) = 20.869% kept HN THR 118 - HN LEU 115 4.54 +/- 0.19 1.916% * 0.0814% (0.95 1.00 0.02 0.02) = 0.004% HN PHE 60 - HN LEU 115 8.95 +/- 0.50 0.034% * 0.0658% (0.76 1.00 0.02 0.02) = 0.000% HN LEU 71 - HN LEU 115 17.68 +/- 0.61 0.001% * 0.0239% (0.28 1.00 0.02 0.02) = 0.000% HN GLU- 15 - HN LEU 115 24.76 +/- 1.01 0.000% * 0.0133% (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 567 (8.39, 8.17, 116.99 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 8.18, residual support = 104.1: T HN LEU 115 - HN GLN 116 2.73 +/- 0.11 99.991% * 99.8619% (0.98 10.00 8.18 104.14) = 100.000% kept HN PHE 97 - HN GLN 116 12.93 +/- 0.37 0.009% * 0.0999% (0.98 1.00 0.02 0.02) = 0.000% HN ALA 12 - HN GLN 116 31.65 +/- 1.91 0.000% * 0.0382% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 568 (8.67, 8.17, 116.99 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 5.66, residual support = 27.7: T HN SER 117 - HN GLN 116 2.80 +/- 0.14 99.999% * 99.8966% (0.97 10.00 5.66 27.66) = 100.000% kept HN GLY 16 - HN GLN 116 20.59 +/- 0.79 0.001% * 0.0829% (0.80 1.00 0.02 0.02) = 0.000% HN SER 82 - HN GLN 116 26.88 +/- 0.52 0.000% * 0.0205% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.28 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 = 0.965, support = 4.12, residual support = 15.2: T HN THR 118 - HN SER 117 2.61 +/- 0.14 59.007% * 48.6147% (0.95 10.00 3.05 6.48) = 58.845% kept T HN GLN 116 - HN SER 117 2.80 +/- 0.14 39.386% * 50.9371% (0.99 10.00 5.66 27.66) = 41.154% kept HN GLU- 114 - HN SER 117 4.77 +/- 0.19 1.598% * 0.0332% (0.65 1.00 0.02 0.92) = 0.001% T HN PHE 60 - HN SER 117 11.24 +/- 0.45 0.009% * 0.3928% (0.76 10.00 0.02 0.02) = 0.000% HN LEU 71 - HN SER 117 17.84 +/- 0.60 0.001% * 0.0143% (0.28 1.00 0.02 0.02) = 0.000% HN GLU- 15 - HN SER 117 25.38 +/- 1.01 0.000% * 0.0079% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 570 (6.84, 7.41, 111.00 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 2.6, residual support = 123.6: O HE22 GLN 116 - HE21 GLN 116 1.73 +/- 0.00 99.994% * 98.5817% (0.95 2.60 123.60) = 100.000% kept HD2 HIS 122 - HE21 GLN 116 9.16 +/- 1.28 0.006% * 0.7737% (0.96 0.02 0.02) = 0.000% QD PHE 45 - HE21 GLN 116 16.61 +/- 1.01 0.000% * 0.4218% (0.53 0.02 0.02) = 0.000% HE22 GLN 17 - HE21 GLN 116 21.88 +/- 2.42 0.000% * 0.2229% (0.28 0.02 0.02) = 0.000% Distance limit 2.47 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 = 2.6, residual support = 123.6: O T HE21 GLN 116 - HE22 GLN 116 1.73 +/- 0.00 99.932% * 99.7477% (0.90 10.00 2.60 123.60) = 100.000% kept HN ALA 120 - HE22 GLN 116 6.31 +/- 1.00 0.066% * 0.1090% (0.98 1.00 0.02 0.02) = 0.000% HN ALA 57 - HE22 GLN 116 12.29 +/- 1.53 0.001% * 0.0929% (0.84 1.00 0.02 0.02) = 0.000% HN ALA 124 - HE22 GLN 116 13.03 +/- 1.51 0.001% * 0.0195% (0.18 1.00 0.02 0.02) = 0.000% HE21 GLN 90 - HE22 GLN 116 29.32 +/- 2.40 0.000% * 0.0309% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.48 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 3.83 +/- 0.20 94.319% * 91.8913% (1.00 0.75 1.50) = 99.903% kept HA PHE 59 - HN GLN 116 6.72 +/- 0.52 3.808% * 1.4896% (0.61 0.02 0.02) = 0.065% HA ILE 56 - HN GLN 116 7.63 +/- 0.52 1.798% * 1.4896% (0.61 0.02 0.02) = 0.031% HA LEU 123 - HN GLN 116 13.04 +/- 0.36 0.064% * 1.1954% (0.49 0.02 0.02) = 0.001% HA LYS+ 99 - HN GLN 116 18.93 +/- 0.30 0.007% * 1.9665% (0.80 0.02 0.02) = 0.000% HA ASN 35 - HN GLN 116 25.18 +/- 0.49 0.001% * 1.5887% (0.65 0.02 0.02) = 0.000% HA TRP 87 - HN GLN 116 21.74 +/- 0.55 0.003% * 0.3789% (0.15 0.02 0.02) = 0.000% Distance limit 4.14 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 = 123.6: O HA GLN 116 - HN GLN 116 2.75 +/- 0.05 99.995% * 98.6447% (1.00 7.02 123.60) = 100.000% kept HA VAL 70 - HN GLN 116 17.67 +/- 0.71 0.001% * 0.2811% (1.00 0.02 0.02) = 0.000% HA VAL 18 - HN GLN 116 17.45 +/- 0.48 0.002% * 0.1931% (0.69 0.02 0.02) = 0.000% HA1 GLY 16 - HN GLN 116 19.27 +/- 0.89 0.001% * 0.0556% (0.20 0.02 0.02) = 0.000% HA SER 48 - HN GLN 116 21.25 +/- 0.91 0.000% * 0.0701% (0.25 0.02 0.02) = 0.000% HA LYS+ 33 - HN GLN 116 27.04 +/- 0.47 0.000% * 0.2439% (0.87 0.02 0.02) = 0.000% HB2 SER 37 - HN GLN 116 25.92 +/- 0.50 0.000% * 0.1368% (0.49 0.02 0.02) = 0.000% HA GLU- 29 - HN GLN 116 28.43 +/- 0.52 0.000% * 0.2041% (0.73 0.02 0.02) = 0.000% HB2 SER 82 - HN GLN 116 28.00 +/- 0.77 0.000% * 0.1705% (0.61 0.02 0.02) = 0.000% Distance limit 3.34 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 = 0.971, support = 7.57, residual support = 215.2: O HA LEU 115 - HN LEU 115 2.78 +/- 0.03 82.815% * 70.7630% (1.00 7.80 231.84) = 92.307% kept O HA GLU- 114 - HN LEU 115 3.61 +/- 0.03 17.175% * 28.4364% (0.65 4.84 16.09) = 7.693% kept HA ARG+ 54 - HN LEU 115 13.20 +/- 0.57 0.007% * 0.1176% (0.65 0.02 0.02) = 0.000% HA ALA 124 - HN LEU 115 17.37 +/- 0.72 0.001% * 0.0957% (0.53 0.02 0.02) = 0.000% HA1 GLY 101 - HN LEU 115 21.87 +/- 1.13 0.000% * 0.1456% (0.80 0.02 0.02) = 0.000% HA ALA 34 - HN LEU 115 22.55 +/- 0.47 0.000% * 0.1720% (0.95 0.02 0.02) = 0.000% HA ASN 28 - HN LEU 115 23.54 +/- 0.46 0.000% * 0.1818% (1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HN LEU 115 22.73 +/- 0.69 0.000% * 0.0318% (0.18 0.02 0.02) = 0.000% HA THR 26 - HN LEU 115 27.51 +/- 0.47 0.000% * 0.0561% (0.31 0.02 0.02) = 0.000% Distance limit 3.23 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 = 3.55, residual support = 16.9: O HA SER 117 - HN SER 117 2.79 +/- 0.03 99.989% * 96.8603% (0.38 3.55 16.88) = 100.000% kept HA ASP- 62 - HN SER 117 12.96 +/- 0.56 0.011% * 1.3760% (0.95 0.02 0.02) = 0.000% HB THR 26 - HN SER 117 29.96 +/- 0.55 0.000% * 1.1116% (0.76 0.02 0.02) = 0.000% HA SER 82 - HN SER 117 28.69 +/- 0.59 0.000% * 0.6521% (0.45 0.02 0.02) = 0.000% Distance limit 3.30 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 = 5.97, residual support = 49.1: T HN ILE 119 - HN ALA 120 2.75 +/- 0.07 99.999% * 99.2864% (0.83 10.00 5.97 49.08) = 100.000% kept T HN CYS 21 - HN ALA 120 22.17 +/- 0.55 0.000% * 0.4963% (0.41 10.00 0.02 0.02) = 0.000% HN SER 37 - HN ALA 120 22.57 +/- 0.56 0.000% * 0.1068% (0.89 1.00 0.02 0.02) = 0.000% HN ILE 89 - HN ALA 120 23.95 +/- 0.56 0.000% * 0.1105% (0.92 1.00 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 577 (7.23, 7.51, 116.39 ppm): 4 chemical-shift based assignments, quality = 0.802, support = 7.05, residual support = 55.0: HN HIS 122 - HN LYS+ 121 2.80 +/- 0.07 98.306% * 99.4788% (0.80 7.05 55.00) = 99.999% kept QE PHE 59 - HN LYS+ 121 5.56 +/- 0.33 1.675% * 0.0704% (0.20 0.02 0.02) = 0.001% HN PHE 59 - HN LYS+ 121 11.67 +/- 0.24 0.019% * 0.1712% (0.49 0.02 0.02) = 0.000% HH2 TRP 87 - HN LYS+ 121 19.58 +/- 0.73 0.001% * 0.2797% (0.79 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 578 (7.47, 7.24, 114.00 ppm): 4 chemical-shift based assignments, quality = 0.257, support = 6.15, residual support = 38.5: HN LEU 123 - HN HIS 122 2.46 +/- 0.20 99.756% * 99.5992% (0.26 6.15 38.53) = 100.000% kept HN ALA 124 - HN HIS 122 6.75 +/- 0.25 0.244% * 0.1112% (0.09 0.02 0.02) = 0.000% HE21 GLN 17 - HN HIS 122 19.62 +/- 1.15 0.000% * 0.1521% (0.12 0.02 0.02) = 0.000% HZ2 TRP 49 - HN HIS 122 25.79 +/- 1.79 0.000% * 0.1376% (0.11 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 579 (7.24, 7.46, 121.46 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 6.15, residual support = 38.5: HN HIS 122 - HN LEU 123 2.46 +/- 0.20 99.807% * 99.1737% (0.87 6.15 38.53) = 100.000% kept QE PHE 59 - HN LEU 123 7.22 +/- 0.72 0.188% * 0.1955% (0.53 0.02 0.02) = 0.000% HN PHE 59 - HN LEU 123 13.20 +/- 0.57 0.004% * 0.3332% (0.90 0.02 0.02) = 0.000% HH2 TRP 87 - HN LEU 123 20.25 +/- 0.62 0.000% * 0.2975% (0.80 0.02 0.02) = 0.000% Distance limit 3.01 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 = 4.09, residual support = 12.9: O HA LEU 123 - HN ALA 124 2.26 +/- 0.05 99.989% * 97.6628% (1.00 4.09 12.95) = 100.000% kept HA LYS+ 99 - HN ALA 124 12.77 +/- 0.88 0.003% * 0.4296% (0.90 0.02 0.02) = 0.000% HA LEU 40 - HN ALA 124 11.97 +/- 0.98 0.005% * 0.2331% (0.49 0.02 0.02) = 0.000% HA ASN 35 - HN ALA 124 18.47 +/- 1.05 0.000% * 0.4695% (0.98 0.02 0.02) = 0.000% HA ILE 56 - HN ALA 124 19.08 +/- 0.86 0.000% * 0.4747% (0.99 0.02 0.02) = 0.000% HA ASP- 113 - HN ALA 124 17.59 +/- 0.47 0.000% * 0.2712% (0.57 0.02 0.02) = 0.000% HA PRO 58 - HN ALA 124 17.19 +/- 0.71 0.001% * 0.1634% (0.34 0.02 0.02) = 0.000% HA GLU- 15 - HN ALA 124 17.90 +/- 1.27 0.000% * 0.1478% (0.31 0.02 0.02) = 0.000% HA SER 13 - HN ALA 124 22.51 +/- 1.68 0.000% * 0.1478% (0.31 0.02 0.02) = 0.000% Distance limit 3.99 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 = 1.84, residual support = 9.27: O HA ALA 124 - HN ALA 124 2.67 +/- 0.27 99.991% * 95.9584% (1.00 1.84 9.27) = 100.000% kept HA LEU 115 - HN ALA 124 14.20 +/- 0.36 0.005% * 0.4680% (0.45 0.02 0.02) = 0.000% HA ALA 34 - HN ALA 124 16.32 +/- 1.01 0.002% * 0.3222% (0.31 0.02 0.02) = 0.000% HA GLU- 36 - HN ALA 124 21.54 +/- 1.02 0.000% * 0.7171% (0.69 0.02 0.02) = 0.000% HA1 GLY 101 - HN ALA 124 18.24 +/- 0.82 0.001% * 0.1828% (0.18 0.02 0.02) = 0.000% HA ARG+ 54 - HN ALA 124 24.54 +/- 1.06 0.000% * 1.0074% (0.97 0.02 0.02) = 0.000% HA ASN 28 - HN ALA 124 24.26 +/- 0.93 0.000% * 0.5081% (0.49 0.02 0.02) = 0.000% HA LYS+ 81 - HN ALA 124 31.61 +/- 0.71 0.000% * 0.8359% (0.80 0.02 0.02) = 0.000% Distance limit 3.77 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 = 4.87, residual support = 38.5: O HA HIS 122 - HN LEU 123 3.34 +/- 0.14 99.969% * 99.4691% (1.00 4.87 38.53) = 100.000% kept HA VAL 41 - HN LEU 123 13.37 +/- 0.64 0.028% * 0.3272% (0.80 0.02 0.02) = 0.000% HA PHE 45 - HN LEU 123 19.47 +/- 0.57 0.003% * 0.1019% (0.25 0.02 0.02) = 0.000% HA MET 92 - HN LEU 123 23.14 +/- 0.41 0.001% * 0.1019% (0.25 0.02 0.02) = 0.000% Distance limit 3.97 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 = 6.24, residual support = 195.3: O HA LEU 123 - HN LEU 123 2.87 +/- 0.06 99.924% * 98.4578% (1.00 6.24 195.28) = 100.000% kept HA LYS+ 99 - HN LEU 123 11.62 +/- 0.51 0.024% * 0.2834% (0.90 0.02 0.02) = 0.000% HA LEU 40 - HN LEU 123 11.21 +/- 0.67 0.031% * 0.1538% (0.49 0.02 0.02) = 0.000% HA ASP- 113 - HN LEU 123 13.77 +/- 0.31 0.008% * 0.1789% (0.57 0.02 0.02) = 0.000% HA ILE 56 - HN LEU 123 15.59 +/- 0.80 0.004% * 0.3133% (0.99 0.02 0.02) = 0.000% HA PRO 58 - HN LEU 123 14.83 +/- 0.56 0.005% * 0.1078% (0.34 0.02 0.02) = 0.000% HA ASN 35 - HN LEU 123 18.15 +/- 0.68 0.002% * 0.3098% (0.98 0.02 0.02) = 0.000% HA GLU- 15 - HN LEU 123 18.24 +/- 1.20 0.002% * 0.0976% (0.31 0.02 0.02) = 0.000% HA SER 13 - HN LEU 123 23.80 +/- 1.50 0.000% * 0.0976% (0.31 0.02 0.02) = 0.000% Distance limit 3.43 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 = 6.76, residual support = 74.1: HD2 HIS 122 - HN HIS 122 2.52 +/- 0.43 99.961% * 97.2457% (0.11 6.76 74.11) = 100.000% kept HE22 GLN 116 - HN HIS 122 10.32 +/- 1.00 0.038% * 0.3182% (0.12 0.02 0.02) = 0.000% HE22 GLN 17 - HN HIS 122 20.84 +/- 1.35 0.001% * 0.9142% (0.35 0.02 0.02) = 0.000% HE22 GLN 32 - HN HIS 122 25.71 +/- 0.72 0.000% * 0.8091% (0.31 0.02 0.02) = 0.000% HE22 GLN 90 - HN HIS 122 28.27 +/- 1.52 0.000% * 0.7128% (0.27 0.02 0.02) = 0.000% Distance limit 4.02 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 = 5.26, residual support = 74.1: O HA HIS 122 - HN HIS 122 2.87 +/- 0.03 99.979% * 99.2935% (0.30 5.26 74.11) = 100.000% kept HA VAL 41 - HN HIS 122 12.04 +/- 0.55 0.019% * 0.4507% (0.35 0.02 0.02) = 0.000% HA PHE 45 - HN HIS 122 17.35 +/- 0.47 0.002% * 0.2558% (0.20 0.02 0.02) = 0.000% Distance limit 3.80 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 = 0.534, support = 5.88, residual support = 268.3: O HA LYS+ 121 - HN LYS+ 121 2.76 +/- 0.02 79.143% * 53.3720% (0.49 6.38 321.68) = 83.334% kept O HA ALA 120 - HN LYS+ 121 3.51 +/- 0.02 18.748% * 45.0512% (0.77 3.39 1.20) = 16.663% kept QB SER 117 - HN LYS+ 121 5.11 +/- 0.31 2.101% * 0.0767% (0.22 0.02 0.02) = 0.003% HA LYS+ 65 - HN LYS+ 121 14.75 +/- 0.67 0.004% * 0.2473% (0.72 0.02 0.02) = 0.000% HB THR 94 - HN LYS+ 121 16.51 +/- 0.38 0.002% * 0.1894% (0.55 0.02 0.02) = 0.000% HA2 GLY 16 - HN LYS+ 121 18.32 +/- 1.41 0.001% * 0.2608% (0.76 0.02 0.02) = 0.000% QB SER 85 - HN LYS+ 121 25.22 +/- 0.54 0.000% * 0.2608% (0.76 0.02 0.02) = 0.000% QB SER 48 - HN LYS+ 121 24.60 +/- 0.57 0.000% * 0.2208% (0.64 0.02 0.02) = 0.000% HD2 PRO 52 - HN LYS+ 121 21.65 +/- 0.63 0.000% * 0.0851% (0.25 0.02 0.02) = 0.000% HA2 GLY 51 - HN LYS+ 121 23.81 +/- 0.49 0.000% * 0.1451% (0.42 0.02 0.02) = 0.000% HA GLN 32 - HN LYS+ 121 22.60 +/- 0.70 0.000% * 0.0483% (0.14 0.02 0.02) = 0.000% HA ALA 88 - HN LYS+ 121 25.53 +/- 0.53 0.000% * 0.0425% (0.12 0.02 0.02) = 0.000% Distance limit 3.15 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 = 0.732, support = 3.58, residual support = 11.2: O HA ALA 120 - HN ALA 120 2.85 +/- 0.02 93.287% * 65.0832% (0.74 3.58 11.43) = 98.189% kept HA LYS+ 121 - HN ALA 120 4.93 +/- 0.07 3.461% * 32.2920% (0.35 3.79 1.20) = 1.808% kept QB SER 117 - HN ALA 120 5.00 +/- 0.16 3.239% * 0.0614% (0.12 0.02 5.54) = 0.003% HA LYS+ 65 - HN ALA 120 13.89 +/- 0.63 0.007% * 0.4529% (0.92 0.02 0.02) = 0.000% HA2 GLY 16 - HN ALA 120 17.97 +/- 1.20 0.002% * 0.4529% (0.92 0.02 0.02) = 0.000% HB THR 94 - HN ALA 120 17.06 +/- 0.40 0.002% * 0.2035% (0.41 0.02 0.02) = 0.000% HD2 PRO 52 - HN ALA 120 20.97 +/- 0.69 0.001% * 0.2388% (0.49 0.02 0.02) = 0.000% QB SER 85 - HN ALA 120 26.11 +/- 0.54 0.000% * 0.4529% (0.92 0.02 0.02) = 0.000% QB SER 48 - HN ALA 120 24.30 +/- 0.62 0.000% * 0.2570% (0.52 0.02 0.02) = 0.000% HA2 GLY 51 - HN ALA 120 22.81 +/- 0.52 0.000% * 0.1401% (0.28 0.02 0.02) = 0.000% HA GLN 32 - HN ALA 120 24.22 +/- 0.66 0.000% * 0.1548% (0.31 0.02 0.02) = 0.000% HA ALA 88 - HN ALA 120 26.50 +/- 0.53 0.000% * 0.1401% (0.28 0.02 0.02) = 0.000% HA SER 48 - HN ALA 120 25.20 +/- 0.81 0.000% * 0.0700% (0.14 0.02 0.02) = 0.000% Distance limit 3.22 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 = 0.318, support = 3.49, residual support = 123.6: O HG2 GLN 116 - HE22 GLN 116 3.53 +/- 0.33 68.363% * 37.8862% (0.25 3.54 123.60) = 57.494% kept O HG3 GLN 116 - HE22 GLN 116 4.02 +/- 0.30 31.612% * 60.5725% (0.41 3.43 123.60) = 42.506% kept HB3 PHE 95 - HE22 GLN 116 13.50 +/- 0.78 0.023% * 0.2653% (0.31 0.02 0.02) = 0.000% HB3 TRP 87 - HE22 GLN 116 24.32 +/- 0.79 0.001% * 0.4184% (0.49 0.02 0.02) = 0.000% HG2 GLU- 25 - HE22 GLN 116 34.95 +/- 1.23 0.000% * 0.8577% (1.00 0.02 0.02) = 0.000% Distance limit 5.48 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 = 4.29, residual support = 12.9: HB2 LEU 123 - HN ALA 124 3.84 +/- 0.34 99.339% * 96.2851% (0.76 4.29 12.95) = 99.997% kept HB2 LYS+ 121 - HN ALA 124 9.30 +/- 0.16 0.555% * 0.4263% (0.73 0.02 0.02) = 0.002% QD LYS+ 65 - HN ALA 124 13.94 +/- 1.00 0.049% * 0.4487% (0.76 0.02 0.02) = 0.000% QD LYS+ 38 - HN ALA 124 15.77 +/- 0.99 0.023% * 0.5554% (0.95 0.02 0.02) = 0.000% QD LYS+ 102 - HN ALA 124 17.06 +/- 1.45 0.017% * 0.5554% (0.95 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN ALA 124 21.77 +/- 0.38 0.003% * 0.2858% (0.49 0.02 0.02) = 0.000% HB2 LEU 73 - HN ALA 124 19.75 +/- 0.84 0.006% * 0.1464% (0.25 0.02 0.02) = 0.000% HG3 PRO 93 - HN ALA 124 24.31 +/- 0.65 0.002% * 0.4701% (0.80 0.02 0.02) = 0.000% HD2 LYS+ 74 - HN ALA 124 20.87 +/- 0.91 0.004% * 0.1162% (0.20 0.02 0.02) = 0.000% HB VAL 83 - HN ALA 124 27.34 +/- 0.82 0.001% * 0.4904% (0.84 0.02 0.02) = 0.000% HB3 MET 92 - HN ALA 124 26.17 +/- 0.74 0.001% * 0.2203% (0.38 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.10 A, kept. Peak 593 (1.36, 7.45, 128.80 ppm): 16 chemical-shift based assignments, quality = 0.647, support = 1.84, residual support = 9.27: O QB ALA 124 - HN ALA 124 2.35 +/- 0.32 99.981% * 87.3852% (0.65 1.84 9.27) = 100.000% kept HB VAL 42 - HN ALA 124 13.28 +/- 0.78 0.004% * 0.8301% (0.57 0.02 0.02) = 0.000% HB2 LEU 63 - HN ALA 124 12.35 +/- 0.79 0.006% * 0.5503% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN ALA 124 15.04 +/- 1.38 0.002% * 0.8301% (0.57 0.02 0.02) = 0.000% HG LEU 98 - HN ALA 124 16.09 +/- 0.82 0.001% * 1.1206% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ALA 124 16.78 +/- 0.52 0.001% * 1.2719% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ALA 124 18.53 +/- 1.65 0.001% * 1.0072% (0.69 0.02 0.02) = 0.000% HB3 ASP- 44 - HN ALA 124 18.37 +/- 0.80 0.001% * 0.7137% (0.49 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ALA 124 20.10 +/- 0.55 0.000% * 1.1206% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN ALA 124 20.00 +/- 1.96 0.000% * 0.7137% (0.49 0.02 0.02) = 0.000% HB3 LEU 73 - HN ALA 124 20.32 +/- 0.88 0.000% * 0.9485% (0.65 0.02 0.02) = 0.000% HB3 PRO 93 - HN ALA 124 21.83 +/- 0.54 0.000% * 1.3150% (0.90 0.02 0.02) = 0.000% QB ALA 84 - HN ALA 124 24.97 +/- 0.58 0.000% * 1.2719% (0.87 0.02 0.02) = 0.000% QB ALA 12 - HN ALA 124 20.43 +/- 2.18 0.000% * 0.2568% (0.18 0.02 0.02) = 0.000% HB2 LEU 31 - HN ALA 124 22.13 +/- 1.04 0.000% * 0.2568% (0.18 0.02 0.02) = 0.000% HB3 LEU 80 - HN ALA 124 27.96 +/- 0.81 0.000% * 0.4077% (0.28 0.02 0.02) = 0.000% Distance limit 3.39 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 = 0.972, support = 3.93, residual support = 24.0: HA ALA 120 - HN LEU 123 3.02 +/- 0.19 77.533% * 66.5967% (0.99 4.15 26.93) = 87.995% kept HA LYS+ 121 - HN LEU 123 3.87 +/- 0.46 22.272% * 31.6269% (0.84 2.34 2.58) = 12.004% kept QB SER 117 - HN LEU 123 8.36 +/- 0.29 0.175% * 0.1577% (0.49 0.02 0.02) = 0.000% HA LYS+ 65 - HN LEU 123 13.23 +/- 1.09 0.013% * 0.2226% (0.69 0.02 0.02) = 0.000% HA2 GLY 16 - HN LEU 123 16.24 +/- 1.72 0.004% * 0.2476% (0.76 0.02 0.02) = 0.000% HB THR 94 - HN LEU 123 18.60 +/- 0.41 0.001% * 0.2906% (0.90 0.02 0.02) = 0.000% QB SER 48 - HN LEU 123 25.94 +/- 0.63 0.000% * 0.3127% (0.97 0.02 0.02) = 0.000% HA2 GLY 51 - HN LEU 123 26.02 +/- 0.68 0.000% * 0.2476% (0.76 0.02 0.02) = 0.000% QB SER 85 - HN LEU 123 26.49 +/- 0.47 0.000% * 0.2476% (0.76 0.02 0.02) = 0.000% HD2 PRO 52 - HN LEU 123 24.02 +/- 0.60 0.000% * 0.0500% (0.15 0.02 0.02) = 0.000% Distance limit 3.86 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 = 0.979, support = 5.19, residual support = 36.6: HB3 HIS 122 - HN LEU 123 4.12 +/- 0.44 84.027% * 76.5318% (0.99 5.36 38.53) = 94.552% kept QE LYS+ 121 - HN LEU 123 6.03 +/- 1.10 15.966% * 23.2090% (0.76 2.11 2.58) = 5.448% kept HG2 GLN 30 - HN LEU 123 21.96 +/- 0.95 0.004% * 0.0800% (0.28 0.02 0.02) = 0.000% HB3 ASP- 78 - HN LEU 123 29.31 +/- 0.79 0.001% * 0.1401% (0.49 0.02 0.02) = 0.000% HB3 ASN 28 - HN LEU 123 24.26 +/- 0.67 0.002% * 0.0390% (0.14 0.02 0.02) = 0.000% Distance limit 4.58 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 = 5.81, residual support = 195.3: HG LEU 123 - HN LEU 123 3.69 +/- 0.16 93.823% * 96.8020% (0.76 5.82 195.28) = 99.988% kept QB LYS+ 66 - HN LEU 123 6.75 +/- 0.93 4.112% * 0.0862% (0.20 0.02 0.02) = 0.004% HG3 PRO 68 - HN LEU 123 10.10 +/- 2.64 0.892% * 0.3779% (0.87 0.02 0.02) = 0.004% HB3 ASP- 105 - HN LEU 123 7.90 +/- 0.44 1.008% * 0.3329% (0.76 0.02 0.02) = 0.004% QB LYS+ 106 - HN LEU 123 12.42 +/- 0.23 0.066% * 0.1953% (0.45 0.02 0.02) = 0.000% HB ILE 103 - HN LEU 123 15.25 +/- 0.42 0.019% * 0.3639% (0.84 0.02 0.02) = 0.000% HB VAL 41 - HN LEU 123 13.99 +/- 0.76 0.035% * 0.1486% (0.34 0.02 0.02) = 0.000% HG12 ILE 103 - HN LEU 123 15.23 +/- 0.43 0.020% * 0.2120% (0.49 0.02 0.02) = 0.000% QB LYS+ 33 - HN LEU 123 17.76 +/- 0.76 0.008% * 0.2818% (0.65 0.02 0.02) = 0.000% HB3 PRO 52 - HN LEU 123 21.75 +/- 1.46 0.003% * 0.3329% (0.76 0.02 0.02) = 0.000% HB ILE 56 - HN LEU 123 17.00 +/- 0.80 0.011% * 0.0590% (0.14 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LEU 123 23.44 +/- 1.10 0.002% * 0.3488% (0.80 0.02 0.02) = 0.000% QB LYS+ 81 - HN LEU 123 27.49 +/- 0.50 0.001% * 0.2120% (0.49 0.02 0.02) = 0.000% HB3 GLN 90 - HN LEU 123 28.43 +/- 0.55 0.000% * 0.2466% (0.57 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 1 structures by 0.27 A, kept. Peak 597 (1.67, 7.46, 121.46 ppm): 11 chemical-shift based assignments, quality = 0.763, support = 6.09, residual support = 190.7: O HB2 LEU 123 - HN LEU 123 2.81 +/- 0.48 95.187% * 66.3507% (0.76 6.16 195.28) = 97.629% kept HB2 LYS+ 121 - HN LEU 123 4.85 +/- 0.12 4.783% * 32.0698% (0.73 3.13 2.58) = 2.371% kept QD LYS+ 65 - HN LEU 123 13.72 +/- 0.84 0.012% * 0.2155% (0.76 0.02 0.02) = 0.000% QD LYS+ 102 - HN LEU 123 15.27 +/- 1.12 0.005% * 0.2667% (0.95 0.02 0.02) = 0.000% QD LYS+ 38 - HN LEU 123 16.72 +/- 0.64 0.003% * 0.2667% (0.95 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN LEU 123 17.55 +/- 0.37 0.002% * 0.1372% (0.49 0.02 0.02) = 0.000% HG3 PRO 93 - HN LEU 123 20.50 +/- 0.63 0.001% * 0.2258% (0.80 0.02 0.02) = 0.000% HB2 LEU 73 - HN LEU 123 17.65 +/- 0.69 0.002% * 0.0703% (0.25 0.02 0.02) = 0.000% HD2 LYS+ 74 - HN LEU 123 18.18 +/- 1.09 0.002% * 0.0558% (0.20 0.02 0.02) = 0.000% HB VAL 83 - HN LEU 123 24.37 +/- 0.69 0.000% * 0.2355% (0.84 0.02 0.02) = 0.000% HB3 MET 92 - HN LEU 123 22.05 +/- 0.74 0.001% * 0.1058% (0.38 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.14 A, kept. Peak 598 (0.85, 7.46, 121.46 ppm): 7 chemical-shift based assignments, quality = 0.887, support = 6.69, residual support = 195.3: QD1 LEU 123 - HN LEU 123 2.80 +/- 0.36 91.136% * 85.1682% (0.90 6.69 195.28) = 98.717% kept QD2 LEU 123 - HN LEU 123 4.38 +/- 0.06 7.236% * 13.8968% (0.15 6.35 195.28) = 1.279% kept QG1 VAL 70 - HN LEU 123 6.30 +/- 1.06 1.281% * 0.1949% (0.69 0.02 0.02) = 0.003% HB3 LEU 104 - HN LEU 123 8.24 +/- 0.58 0.176% * 0.2812% (0.99 0.02 0.02) = 0.001% HB3 LEU 63 - HN LEU 123 8.64 +/- 0.93 0.154% * 0.0438% (0.15 0.02 0.02) = 0.000% QD1 LEU 71 - HN LEU 123 13.34 +/- 0.86 0.010% * 0.2544% (0.90 0.02 0.02) = 0.000% QG1 VAL 18 - HN LEU 123 14.32 +/- 0.90 0.007% * 0.1606% (0.57 0.02 0.02) = 0.000% Distance limit 3.71 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 = 5.36, residual support = 38.5: HB2 HIS 122 - HN LEU 123 4.40 +/- 0.16 99.887% * 99.3356% (1.00 5.36 38.53) = 100.000% kept HA LYS+ 112 - HN LEU 123 13.93 +/- 0.40 0.102% * 0.3322% (0.90 0.02 0.02) = 0.000% HB THR 46 - HN LEU 123 19.97 +/- 0.70 0.012% * 0.3322% (0.90 0.02 0.02) = 0.000% Distance limit 4.67 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 = 0.253, support = 6.89, residual support = 34.3: O HA LYS+ 121 - HN HIS 122 3.61 +/- 0.03 67.260% * 41.6888% (0.20 7.41 55.00) = 60.689% kept HA ALA 120 - HN HIS 122 4.11 +/- 0.24 31.766% * 57.1753% (0.33 6.08 2.33) = 39.310% kept QB SER 117 - HN HIS 122 7.43 +/- 0.33 0.920% * 0.0496% (0.09 0.02 0.02) = 0.001% HA LYS+ 65 - HN HIS 122 13.23 +/- 0.83 0.030% * 0.1835% (0.33 0.02 0.02) = 0.000% HA2 GLY 16 - HN HIS 122 16.26 +/- 1.65 0.010% * 0.1918% (0.34 0.02 0.02) = 0.000% HB THR 94 - HN HIS 122 16.26 +/- 0.42 0.008% * 0.1286% (0.23 0.02 0.02) = 0.000% QB SER 85 - HN HIS 122 24.45 +/- 0.53 0.001% * 0.1918% (0.34 0.02 0.02) = 0.000% QB SER 48 - HN HIS 122 24.20 +/- 0.55 0.001% * 0.1519% (0.27 0.02 0.02) = 0.000% HA GLN 32 - HN HIS 122 20.17 +/- 0.68 0.002% * 0.0393% (0.07 0.02 0.02) = 0.000% HD2 PRO 52 - HN HIS 122 22.08 +/- 0.54 0.001% * 0.0678% (0.12 0.02 0.02) = 0.000% HA2 GLY 51 - HN HIS 122 24.28 +/- 0.48 0.001% * 0.0967% (0.17 0.02 0.02) = 0.000% HA ALA 88 - HN HIS 122 25.09 +/- 0.50 0.001% * 0.0348% (0.06 0.02 0.02) = 0.000% Distance limit 3.88 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 = 0.254, support = 3.86, residual support = 6.62: HA ILE 119 - HN HIS 122 3.86 +/- 0.15 71.085% * 50.5568% (0.27 3.64 7.54) = 71.915% kept HA THR 118 - HN HIS 122 4.49 +/- 0.18 28.871% * 48.6119% (0.21 4.41 4.25) = 28.085% kept HD3 PRO 58 - HN HIS 122 14.11 +/- 0.39 0.030% * 0.1011% (0.10 0.02 0.02) = 0.000% HA2 GLY 109 - HN HIS 122 17.70 +/- 0.30 0.008% * 0.1122% (0.11 0.02 0.02) = 0.000% HA VAL 75 - HN HIS 122 19.89 +/- 0.44 0.004% * 0.1913% (0.19 0.02 0.02) = 0.000% HA ALA 84 - HN HIS 122 22.25 +/- 0.71 0.002% * 0.1770% (0.17 0.02 0.02) = 0.000% HB2 TRP 49 - HN HIS 122 27.23 +/- 0.69 0.001% * 0.2497% (0.24 0.02 0.02) = 0.000% Distance limit 4.00 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 = 6.0, residual support = 74.1: O HB2 HIS 122 - HN HIS 122 3.48 +/- 0.26 98.237% * 98.6487% (0.11 6.00 74.11) = 99.996% kept HA LEU 63 - HN HIS 122 7.11 +/- 0.72 1.714% * 0.1867% (0.06 0.02 0.02) = 0.003% HA LYS+ 112 - HN HIS 122 12.51 +/- 0.31 0.049% * 0.6036% (0.20 0.02 0.02) = 0.000% HB2 HIS 22 - HN HIS 122 27.10 +/- 0.66 0.000% * 0.5609% (0.19 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 604 (2.76, 7.24, 114.00 ppm): 4 chemical-shift based assignments, quality = 0.314, support = 6.22, residual support = 72.0: O HB3 HIS 122 - HN HIS 122 2.81 +/- 0.37 84.787% * 59.1286% (0.33 6.19 74.11) = 89.007% kept QE LYS+ 121 - HN HIS 122 4.81 +/- 1.35 15.212% * 40.7012% (0.21 6.48 55.00) = 10.993% kept HG2 GLN 30 - HN HIS 122 20.65 +/- 0.81 0.001% * 0.0363% (0.06 0.02 0.02) = 0.000% HB3 ASP- 78 - HN HIS 122 27.29 +/- 0.65 0.000% * 0.1339% (0.23 0.02 0.02) = 0.000% Distance limit 3.22 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 = 0.331, support = 7.57, residual support = 54.6: HB2 LYS+ 121 - HN HIS 122 3.07 +/- 0.15 93.799% * 72.8591% (0.33 7.63 55.00) = 97.709% kept HB2 LEU 123 - HN HIS 122 4.99 +/- 0.55 6.148% * 26.0574% (0.17 5.30 38.53) = 2.291% kept QD LYS+ 65 - HN HIS 122 13.71 +/- 0.55 0.012% * 0.1949% (0.34 0.02 0.02) = 0.000% QD LYS+ 102 - HN HIS 122 14.19 +/- 1.06 0.011% * 0.1467% (0.26 0.02 0.02) = 0.000% QD LYS+ 38 - HN HIS 122 16.71 +/- 0.55 0.004% * 0.2002% (0.35 0.02 0.02) = 0.000% HD2 LYS+ 74 - HN HIS 122 16.42 +/- 0.93 0.004% * 0.0830% (0.15 0.02 0.02) = 0.000% QB ALA 57 - HN HIS 122 14.45 +/- 0.30 0.009% * 0.0354% (0.06 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN HIS 122 15.93 +/- 0.38 0.005% * 0.0504% (0.09 0.02 0.02) = 0.000% HG3 PRO 93 - HN HIS 122 18.49 +/- 0.45 0.002% * 0.1063% (0.19 0.02 0.02) = 0.000% HB VAL 83 - HN HIS 122 22.24 +/- 0.73 0.001% * 0.2002% (0.35 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN HIS 122 16.72 +/- 0.44 0.004% * 0.0312% (0.05 0.02 0.02) = 0.000% HB3 MET 92 - HN HIS 122 19.83 +/- 0.61 0.001% * 0.0354% (0.06 0.02 0.02) = 0.000% Distance limit 3.70 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 = 0.283, support = 6.7, residual support = 55.0: HB3 LYS+ 121 - HN HIS 122 3.62 +/- 0.50 50.766% * 67.1238% (0.35 6.43 55.00) = 68.562% kept HD2 LYS+ 121 - HN HIS 122 3.58 +/- 1.46 48.952% * 31.9183% (0.15 7.29 55.00) = 31.437% kept HG LEU 104 - HN HIS 122 8.44 +/- 0.48 0.161% * 0.2087% (0.35 0.02 0.02) = 0.001% QD LYS+ 66 - HN HIS 122 9.07 +/- 0.55 0.099% * 0.1705% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN HIS 122 13.78 +/- 0.32 0.008% * 0.1966% (0.33 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN HIS 122 13.92 +/- 0.99 0.009% * 0.0726% (0.12 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN HIS 122 17.27 +/- 0.76 0.002% * 0.1910% (0.32 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN HIS 122 18.72 +/- 1.86 0.002% * 0.0592% (0.10 0.02 0.02) = 0.000% QG2 THR 26 - HN HIS 122 19.81 +/- 0.55 0.001% * 0.0592% (0.10 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 607 (0.86, 7.24, 114.00 ppm): 7 chemical-shift based assignments, quality = 0.306, support = 6.19, residual support = 38.5: QD1 LEU 123 - HN HIS 122 3.61 +/- 0.65 88.681% * 98.4597% (0.31 6.20 38.53) = 99.961% kept QG1 VAL 70 - HN HIS 122 6.09 +/- 0.97 6.617% * 0.3631% (0.35 0.02 0.02) = 0.028% HB3 LEU 104 - HN HIS 122 6.87 +/- 0.48 2.897% * 0.1927% (0.19 0.02 0.02) = 0.006% HB3 LEU 63 - HN HIS 122 7.42 +/- 0.85 1.639% * 0.2370% (0.23 0.02 0.02) = 0.004% QD1 LEU 71 - HN HIS 122 12.45 +/- 0.80 0.071% * 0.3178% (0.31 0.02 0.02) = 0.000% QG1 VAL 18 - HN HIS 122 13.19 +/- 0.90 0.057% * 0.3655% (0.35 0.02 0.02) = 0.000% QG1 VAL 108 - HN HIS 122 13.98 +/- 0.25 0.037% * 0.0642% (0.06 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.11 A, kept. Peak 608 (3.70, 7.51, 116.39 ppm): 7 chemical-shift based assignments, quality = 0.506, support = 2.48, residual support = 8.25: HA THR 118 - HN LYS+ 121 2.97 +/- 0.16 85.848% * 46.5055% (0.49 2.52 9.70) = 84.422% kept HA ILE 119 - HN LYS+ 121 4.05 +/- 0.07 14.139% * 52.1052% (0.61 2.24 0.37) = 15.578% kept HD3 PRO 58 - HN LYS+ 121 13.75 +/- 0.30 0.009% * 0.1689% (0.22 0.02 0.02) = 0.000% HA2 GLY 109 - HN LYS+ 121 16.81 +/- 0.21 0.003% * 0.1875% (0.25 0.02 0.02) = 0.000% HA VAL 75 - HN LYS+ 121 21.27 +/- 0.46 0.001% * 0.3197% (0.42 0.02 0.02) = 0.000% HA ALA 84 - HN LYS+ 121 23.02 +/- 0.69 0.000% * 0.2958% (0.39 0.02 0.02) = 0.000% HB2 TRP 49 - HN LYS+ 121 27.06 +/- 0.61 0.000% * 0.4174% (0.55 0.02 0.02) = 0.000% Distance limit 3.53 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 = 6.9, residual support = 321.7: O HB2 LYS+ 121 - HN LYS+ 121 2.06 +/- 0.04 99.503% * 98.2378% (0.76 6.90 321.68) = 99.999% kept HB2 LEU 123 - HN LYS+ 121 5.37 +/- 0.87 0.492% * 0.1466% (0.39 0.02 2.58) = 0.001% QD LYS+ 65 - HN LYS+ 121 14.67 +/- 0.69 0.001% * 0.2906% (0.77 0.02 0.02) = 0.000% QD LYS+ 102 - HN LYS+ 121 15.23 +/- 1.11 0.001% * 0.2187% (0.58 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN LYS+ 121 14.00 +/- 0.38 0.001% * 0.0751% (0.20 0.02 0.02) = 0.000% QD LYS+ 38 - HN LYS+ 121 18.96 +/- 0.58 0.000% * 0.2985% (0.79 0.02 0.02) = 0.000% QB ALA 57 - HN LYS+ 121 14.49 +/- 0.19 0.001% * 0.0527% (0.14 0.02 0.02) = 0.000% HD2 LYS+ 74 - HN LYS+ 121 17.56 +/- 0.94 0.000% * 0.1238% (0.33 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN LYS+ 121 14.84 +/- 0.44 0.001% * 0.0465% (0.12 0.02 0.02) = 0.000% HG3 PRO 93 - HN LYS+ 121 18.18 +/- 0.39 0.000% * 0.1584% (0.42 0.02 0.02) = 0.000% HB VAL 83 - HN LYS+ 121 23.52 +/- 0.76 0.000% * 0.2985% (0.79 0.02 0.02) = 0.000% HB3 MET 92 - HN LYS+ 121 19.45 +/- 0.68 0.000% * 0.0527% (0.14 0.02 0.02) = 0.000% Distance limit 2.95 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 = 0.581, support = 5.64, residual support = 275.2: HD2 LYS+ 121 - HN LYS+ 121 3.03 +/- 0.57 51.351% * 83.6068% (0.64 6.06 321.68) = 85.490% kept QB ALA 120 - HN LYS+ 121 3.05 +/- 0.04 48.491% * 15.0270% (0.22 3.14 1.20) = 14.510% kept HG LEU 115 - HN LYS+ 121 9.07 +/- 0.66 0.085% * 0.0958% (0.22 0.02 0.02) = 0.000% QD LYS+ 66 - HN LYS+ 121 9.77 +/- 0.66 0.052% * 0.1417% (0.33 0.02 0.02) = 0.000% HB3 LEU 40 - HN LYS+ 121 11.52 +/- 0.53 0.016% * 0.1678% (0.39 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN LYS+ 121 15.14 +/- 1.01 0.004% * 0.2989% (0.70 0.02 0.02) = 0.000% HB2 LYS+ 74 - HN LYS+ 121 18.72 +/- 0.88 0.001% * 0.3439% (0.80 0.02 0.02) = 0.000% QG2 THR 26 - HN LYS+ 121 21.57 +/- 0.52 0.000% * 0.3181% (0.74 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.04 A, kept. Peak 611 (1.15, 7.51, 116.39 ppm): 6 chemical-shift based assignments, quality = 0.774, support = 5.83, residual support = 321.6: HG2 LYS+ 121 - HN LYS+ 121 4.07 +/- 0.18 90.158% * 99.0640% (0.77 5.83 321.68) = 99.988% kept HG13 ILE 119 - HN LYS+ 121 6.19 +/- 0.42 8.434% * 0.0697% (0.16 0.02 0.37) = 0.007% QG2 VAL 107 - HN LYS+ 121 8.27 +/- 0.19 1.321% * 0.3490% (0.79 0.02 0.02) = 0.005% HG13 ILE 103 - HN LYS+ 121 13.46 +/- 0.54 0.071% * 0.2278% (0.52 0.02 0.02) = 0.000% QB ALA 20 - HN LYS+ 121 19.31 +/- 0.52 0.008% * 0.2278% (0.52 0.02 0.02) = 0.000% HB3 LEU 31 - HN LYS+ 121 19.67 +/- 0.73 0.007% * 0.0617% (0.14 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.21 A, kept. Peak 612 (0.85, 7.51, 116.39 ppm): 7 chemical-shift based assignments, quality = 0.718, support = 2.2, residual support = 2.58: QD1 LEU 123 - HN LYS+ 121 4.34 +/- 0.10 84.931% * 96.6296% (0.72 2.21 2.58) = 99.934% kept HB3 LEU 104 - HN LYS+ 121 7.93 +/- 0.42 2.455% * 0.9684% (0.79 0.02 0.02) = 0.029% QG1 VAL 70 - HN LYS+ 121 8.38 +/- 0.93 2.020% * 0.6711% (0.55 0.02 0.02) = 0.017% QD2 LEU 123 - HN LYS+ 121 6.35 +/- 0.19 8.865% * 0.1508% (0.12 0.02 2.58) = 0.016% HB3 LEU 63 - HN LYS+ 121 8.98 +/- 1.03 1.600% * 0.1508% (0.12 0.02 0.02) = 0.003% QD1 LEU 71 - HN LYS+ 121 14.54 +/- 0.81 0.064% * 0.8762% (0.72 0.02 0.02) = 0.001% QG1 VAL 18 - HN LYS+ 121 14.54 +/- 0.81 0.064% * 0.5532% (0.45 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.31 A, kept. Peak 613 (2.04, 7.43, 118.69 ppm): 11 chemical-shift based assignments, quality = 0.905, support = 5.13, residual support = 49.1: HB ILE 119 - HN ALA 120 2.87 +/- 0.28 99.949% * 97.5224% (0.90 5.13 49.08) = 100.000% kept HB2 LYS+ 111 - HN ALA 120 11.81 +/- 0.50 0.025% * 0.1198% (0.28 0.02 0.02) = 0.000% HB3 PRO 68 - HN ALA 120 14.13 +/- 2.34 0.011% * 0.2353% (0.56 0.02 0.02) = 0.000% HB VAL 108 - HN ALA 120 14.97 +/- 0.36 0.006% * 0.3241% (0.77 0.02 0.02) = 0.000% HB2 PRO 93 - HN ALA 120 16.89 +/- 0.40 0.003% * 0.1739% (0.41 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ALA 120 20.05 +/- 0.46 0.001% * 0.3871% (0.92 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN ALA 120 19.63 +/- 0.70 0.001% * 0.2965% (0.71 0.02 0.02) = 0.000% HB2 GLN 30 - HN ALA 120 21.49 +/- 0.76 0.001% * 0.3803% (0.90 0.02 0.02) = 0.000% QB GLU- 15 - HN ALA 120 18.19 +/- 0.97 0.002% * 0.0967% (0.23 0.02 0.02) = 0.000% HG3 GLN 30 - HN ALA 120 23.77 +/- 0.90 0.000% * 0.3670% (0.87 0.02 0.02) = 0.000% HB2 GLN 17 - HN ALA 120 19.06 +/- 0.73 0.001% * 0.0967% (0.23 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.02 A, kept. Peak 614 (1.49, 7.43, 118.69 ppm): 9 chemical-shift based assignments, quality = 0.486, support = 3.37, residual support = 11.4: O QB ALA 120 - HN ALA 120 1.99 +/- 0.03 98.988% * 95.2810% (0.49 3.37 11.43) = 99.994% kept HD2 LYS+ 121 - HN ALA 120 4.77 +/- 0.79 0.945% * 0.5662% (0.49 0.02 1.20) = 0.006% HG LEU 115 - HN ALA 120 7.77 +/- 0.74 0.036% * 0.5662% (0.49 0.02 0.02) = 0.000% QD LYS+ 66 - HN ALA 120 8.54 +/- 0.74 0.018% * 0.2130% (0.18 0.02 0.02) = 0.000% HG LEU 67 - HN ALA 120 11.45 +/- 3.43 0.010% * 0.1660% (0.14 0.02 0.02) = 0.000% HB3 LEU 40 - HN ALA 120 12.99 +/- 0.59 0.001% * 0.8224% (0.71 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN ALA 120 14.07 +/- 1.12 0.001% * 0.6527% (0.56 0.02 0.02) = 0.000% HB2 LYS+ 74 - HN ALA 120 18.70 +/- 0.93 0.000% * 0.9934% (0.85 0.02 0.02) = 0.000% QG2 THR 26 - HN ALA 120 22.15 +/- 0.52 0.000% * 0.7392% (0.63 0.02 0.02) = 0.000% Distance limit 2.77 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 = 5.78, residual support = 49.1: QG2 ILE 119 - HN ALA 120 2.79 +/- 0.49 99.431% * 96.6999% (0.49 5.78 49.08) = 99.997% kept QD1 LEU 67 - HN ALA 120 9.02 +/- 2.84 0.459% * 0.5095% (0.74 0.02 0.02) = 0.002% QD2 LEU 40 - HN ALA 120 9.90 +/- 0.21 0.071% * 0.4863% (0.71 0.02 0.02) = 0.000% QG2 ILE 103 - HN ALA 120 11.98 +/- 0.48 0.023% * 0.5707% (0.83 0.02 0.02) = 0.000% QD1 ILE 103 - HN ALA 120 14.47 +/- 0.52 0.007% * 0.4621% (0.67 0.02 0.02) = 0.000% QD2 LEU 71 - HN ALA 120 15.46 +/- 0.54 0.005% * 0.5315% (0.77 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN ALA 120 19.32 +/- 0.97 0.001% * 0.6141% (0.89 0.02 0.02) = 0.000% HB VAL 75 - HN ALA 120 20.14 +/- 0.99 0.001% * 0.1259% (0.18 0.02 0.02) = 0.000% Distance limit 3.61 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 = 3.17, residual support = 16.9: O QB SER 117 - HN SER 117 2.21 +/- 0.18 99.902% * 84.9763% (0.25 3.17 16.88) = 99.998% kept HA ALA 120 - HN SER 117 7.88 +/- 0.12 0.053% * 2.0368% (0.95 0.02 5.54) = 0.001% HA LYS+ 121 - HN SER 117 8.21 +/- 0.29 0.042% * 1.2190% (0.57 0.02 0.02) = 0.001% HB THR 94 - HN SER 117 15.27 +/- 0.41 0.001% * 1.3929% (0.65 0.02 0.02) = 0.000% HA LYS+ 65 - HN SER 117 16.97 +/- 0.59 0.001% * 1.9877% (0.92 0.02 0.02) = 0.000% HA2 GLY 16 - HN SER 117 21.38 +/- 1.04 0.000% * 2.0780% (0.97 0.02 0.02) = 0.000% HD2 PRO 52 - HN SER 117 18.04 +/- 0.82 0.000% * 0.7345% (0.34 0.02 0.02) = 0.000% HA2 GLY 51 - HN SER 117 19.99 +/- 0.66 0.000% * 1.0481% (0.49 0.02 0.02) = 0.000% QB SER 48 - HN SER 117 22.79 +/- 0.60 0.000% * 1.6455% (0.76 0.02 0.02) = 0.000% QB SER 85 - HN SER 117 24.96 +/- 0.56 0.000% * 2.0780% (0.97 0.02 0.02) = 0.000% HA ALA 88 - HN SER 117 24.61 +/- 0.53 0.000% * 0.3771% (0.18 0.02 0.02) = 0.000% HA GLN 32 - HN SER 117 26.60 +/- 0.52 0.000% * 0.4261% (0.20 0.02 0.02) = 0.000% Distance limit 3.12 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 = 0.379, support = 5.49, residual support = 27.7: HG3 GLN 116 - HN SER 117 4.97 +/- 0.33 41.700% * 69.1713% (0.49 5.37 27.66) = 62.584% kept HG2 GLN 116 - HN SER 117 4.70 +/- 0.65 57.714% * 29.8782% (0.20 5.70 27.66) = 37.414% kept HB3 PHE 95 - HN SER 117 10.28 +/- 0.32 0.574% * 0.1320% (0.25 0.02 0.02) = 0.002% HB3 TRP 87 - HN SER 117 20.12 +/- 0.53 0.010% * 0.2997% (0.57 0.02 0.02) = 0.000% HG2 GLU- 25 - HN SER 117 32.55 +/- 0.47 0.001% * 0.5188% (0.98 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.36 A, kept. Peak 618 (2.36, 8.66, 115.11 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 4.9, residual support = 27.7: HB2 GLN 116 - HN SER 117 2.92 +/- 0.23 99.894% * 98.7764% (0.97 4.90 27.66) = 100.000% kept HB2 PRO 58 - HN SER 117 10.50 +/- 0.88 0.080% * 0.3031% (0.73 0.02 0.02) = 0.000% HB3 PHE 97 - HN SER 117 11.83 +/- 0.26 0.025% * 0.4174% (1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HN SER 117 22.24 +/- 0.65 0.001% * 0.3743% (0.90 0.02 0.02) = 0.000% QG GLU- 79 - HN SER 117 25.41 +/- 0.59 0.000% * 0.1288% (0.31 0.02 0.02) = 0.000% Distance limit 3.19 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 = 7.35, residual support = 123.6: HG2 GLN 116 - HN GLN 116 3.20 +/- 0.40 99.817% * 99.4312% (0.73 7.35 123.60) = 99.999% kept HB3 PHE 95 - HN GLN 116 9.51 +/- 0.34 0.183% * 0.2983% (0.80 0.02 0.02) = 0.001% HG2 GLU- 25 - HN GLN 116 31.78 +/- 0.53 0.000% * 0.2705% (0.73 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.04 A, kept. Peak 621 (2.37, 8.17, 116.99 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 7.63, residual support = 123.6: O HB2 GLN 116 - HN GLN 116 2.12 +/- 0.07 99.949% * 99.1541% (0.98 7.63 123.60) = 100.000% kept HB2 PRO 58 - HN GLN 116 8.18 +/- 0.94 0.048% * 0.1189% (0.45 0.02 0.02) = 0.000% HB3 PHE 97 - HN GLN 116 12.57 +/- 0.32 0.002% * 0.2379% (0.90 0.02 0.02) = 0.000% HB2 GLU- 100 - HN GLN 116 23.44 +/- 0.56 0.000% * 0.2652% (1.00 0.02 0.02) = 0.000% QG GLU- 79 - HN GLN 116 23.83 +/- 0.60 0.000% * 0.1502% (0.57 0.02 0.02) = 0.000% QG GLN 32 - HN GLN 116 25.66 +/- 0.55 0.000% * 0.0737% (0.28 0.02 0.02) = 0.000% Distance limit 2.93 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 = 0.792, support = 7.35, residual support = 96.3: HB2 LEU 115 - HN GLN 116 3.61 +/- 0.29 80.979% * 67.4487% (0.80 7.61 104.14) = 92.382% kept QB GLU- 114 - HN GLN 116 4.94 +/- 0.31 14.209% * 31.6801% (0.69 4.17 0.61) = 7.614% kept HB2 LYS+ 111 - HN GLN 116 6.05 +/- 0.44 4.272% * 0.0342% (0.15 0.02 0.02) = 0.002% HG3 PRO 58 - HN GLN 116 8.85 +/- 0.88 0.490% * 0.1849% (0.84 0.02 0.02) = 0.002% HG2 PRO 68 - HN GLN 116 17.29 +/- 2.34 0.012% * 0.1849% (0.84 0.02 0.02) = 0.000% HB2 LEU 67 - HN GLN 116 15.10 +/- 1.61 0.019% * 0.0910% (0.41 0.02 0.02) = 0.000% HB VAL 18 - HN GLN 116 16.49 +/- 1.31 0.011% * 0.0438% (0.20 0.02 0.02) = 0.000% HB ILE 19 - HN GLN 116 20.59 +/- 0.43 0.003% * 0.1692% (0.76 0.02 0.02) = 0.000% HB2 GLN 17 - HN GLN 116 19.79 +/- 0.99 0.003% * 0.0438% (0.20 0.02 0.02) = 0.000% QB GLU- 15 - HN GLN 116 20.82 +/- 0.86 0.002% * 0.0438% (0.20 0.02 0.02) = 0.000% HB3 GLU- 25 - HN GLN 116 31.49 +/- 0.44 0.000% * 0.0755% (0.34 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 3 structures by 0.26 A, kept. Peak 623 (1.46, 8.17, 116.99 ppm): 10 chemical-shift based assignments, quality = 0.763, support = 8.53, residual support = 104.1: HG LEU 115 - HN GLN 116 2.68 +/- 0.76 87.823% * 43.1181% (0.73 8.57 104.14) = 85.461% kept HB3 LEU 115 - HN GLN 116 4.09 +/- 0.23 11.465% * 56.1833% (0.98 8.28 104.14) = 14.537% kept QB ALA 120 - HN GLN 116 6.93 +/- 0.19 0.635% * 0.1006% (0.73 0.02 0.02) = 0.001% QG LYS+ 66 - HN GLN 116 10.28 +/- 0.55 0.056% * 0.0520% (0.38 0.02 0.02) = 0.000% HG LEU 67 - HN GLN 116 15.52 +/- 2.69 0.007% * 0.1385% (1.00 0.02 0.02) = 0.000% HG LEU 40 - HN GLN 116 15.78 +/- 0.64 0.005% * 0.1358% (0.98 0.02 0.02) = 0.000% HB3 LEU 40 - HN GLN 116 17.15 +/- 0.59 0.003% * 0.0674% (0.49 0.02 0.02) = 0.000% HG LEU 73 - HN GLN 116 18.80 +/- 0.60 0.002% * 0.0784% (0.57 0.02 0.02) = 0.000% HB3 LEU 67 - HN GLN 116 15.93 +/- 1.67 0.004% * 0.0308% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN GLN 116 21.82 +/- 1.77 0.001% * 0.0951% (0.69 0.02 0.02) = 0.000% Distance limit 3.68 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 = 104.1: QD1 LEU 115 - HN GLN 116 3.92 +/- 0.37 99.976% * 99.6304% (0.49 7.61 104.14) = 100.000% kept QG1 VAL 75 - HN GLN 116 16.26 +/- 0.85 0.024% * 0.3696% (0.69 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.01 A, kept. Peak 625 (0.58, 8.17, 116.99 ppm): 9 chemical-shift based assignments, quality = 0.566, support = 10.0, residual support = 104.1: QD2 LEU 115 - HN GLN 116 2.36 +/- 0.45 99.629% * 98.5889% (0.57 10.00 104.14) = 99.999% kept QD1 LEU 63 - HN GLN 116 7.31 +/- 0.51 0.185% * 0.3124% (0.90 0.02 0.02) = 0.001% QD2 LEU 63 - HN GLN 116 7.42 +/- 0.79 0.176% * 0.2910% (0.84 0.02 0.02) = 0.001% QD1 LEU 104 - HN GLN 116 13.03 +/- 0.34 0.005% * 0.1075% (0.31 0.02 0.02) = 0.000% QD1 LEU 73 - HN GLN 116 17.33 +/- 0.62 0.001% * 0.3124% (0.90 0.02 0.02) = 0.000% QG2 VAL 41 - HN GLN 116 16.69 +/- 0.35 0.001% * 0.0969% (0.28 0.02 0.02) = 0.000% QD2 LEU 98 - HN GLN 116 15.80 +/- 0.26 0.002% * 0.0538% (0.15 0.02 0.02) = 0.000% QD2 LEU 80 - HN GLN 116 20.85 +/- 0.60 0.000% * 0.1833% (0.53 0.02 0.02) = 0.000% QD1 LEU 80 - HN GLN 116 20.79 +/- 1.08 0.000% * 0.0538% (0.15 0.02 0.02) = 0.000% Distance limit 4.08 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 = 0.722, support = 1.48, residual support = 14.3: QD1 ILE 119 - HN GLN 116 4.18 +/- 0.40 87.347% * 89.4355% (0.73 1.50 14.48) = 98.871% kept HG3 LYS+ 112 - HN GLN 116 6.21 +/- 0.70 12.030% * 7.3281% (0.38 0.24 0.02) = 1.116% kept QG2 VAL 108 - HN GLN 116 9.91 +/- 0.38 0.551% * 1.6470% (1.00 0.02 0.02) = 0.011% HB2 LEU 104 - HN GLN 116 13.79 +/- 0.35 0.072% * 1.5895% (0.97 0.02 0.02) = 0.001% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 627 (3.45, 8.40, 122.87 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 0.75, residual support = 2.23: HA LYS+ 112 - HN LEU 115 3.35 +/- 0.27 99.943% * 94.6610% (0.90 0.75 2.23) = 99.998% kept HB2 HIS 122 - HN LEU 115 12.81 +/- 0.49 0.036% * 2.8147% (1.00 0.02 0.02) = 0.001% HB THR 46 - HN LEU 115 13.98 +/- 0.90 0.022% * 2.5243% (0.90 0.02 0.02) = 0.001% Distance limit 4.15 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 = 5.23, residual support = 104.1: HB2 GLN 116 - HN LEU 115 4.56 +/- 0.12 97.505% * 95.8137% (0.22 5.23 104.14) = 99.969% kept HB2 PRO 58 - HN LEU 115 9.24 +/- 0.92 1.855% * 1.3168% (0.80 0.02 0.02) = 0.026% HG2 PRO 52 - HN LEU 115 12.35 +/- 1.26 0.310% * 0.7373% (0.45 0.02 0.02) = 0.002% HB3 PHE 97 - HN LEU 115 11.94 +/- 0.43 0.317% * 0.5609% (0.34 0.02 0.02) = 0.002% HB2 GLU- 100 - HN LEU 115 23.02 +/- 0.73 0.006% * 0.2537% (0.15 0.02 0.02) = 0.000% HB2 GLU- 79 - HN LEU 115 23.22 +/- 0.69 0.006% * 0.2537% (0.15 0.02 0.02) = 0.000% HG3 GLU- 25 - HN LEU 115 31.50 +/- 0.36 0.001% * 1.0638% (0.65 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 1 structures by 0.43 A, kept. Peak 629 (1.99, 8.40, 122.87 ppm): 11 chemical-shift based assignments, quality = 0.788, support = 7.07, residual support = 207.4: O HB2 LEU 115 - HN LEU 115 2.29 +/- 0.46 78.779% * 63.8577% (0.80 7.37 231.84) = 88.660% kept QB GLU- 114 - HN LEU 115 3.07 +/- 0.39 18.230% * 35.2910% (0.69 4.75 16.09) = 11.338% kept HB2 LYS+ 111 - HN LEU 115 4.11 +/- 0.43 2.970% * 0.0334% (0.15 0.02 0.02) = 0.002% HG3 PRO 58 - HN LEU 115 9.44 +/- 0.93 0.018% * 0.1807% (0.84 0.02 0.02) = 0.000% HB2 LEU 67 - HN LEU 115 15.82 +/- 1.68 0.001% * 0.0889% (0.41 0.02 0.02) = 0.000% HG2 PRO 68 - HN LEU 115 18.54 +/- 2.37 0.000% * 0.1807% (0.84 0.02 0.02) = 0.000% HB VAL 18 - HN LEU 115 16.31 +/- 1.43 0.001% * 0.0428% (0.20 0.02 0.02) = 0.000% HB ILE 19 - HN LEU 115 20.06 +/- 0.49 0.000% * 0.1653% (0.76 0.02 0.02) = 0.000% HB2 GLN 17 - HN LEU 115 19.98 +/- 1.06 0.000% * 0.0428% (0.20 0.02 0.02) = 0.000% QB GLU- 15 - HN LEU 115 21.22 +/- 0.84 0.000% * 0.0428% (0.20 0.02 0.02) = 0.000% HB3 GLU- 25 - HN LEU 115 29.98 +/- 0.33 0.000% * 0.0738% (0.34 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.01 A, kept. Peak 630 (1.46, 8.40, 122.87 ppm): 10 chemical-shift based assignments, quality = 0.859, support = 7.55, residual support = 231.8: O HB3 LEU 115 - HN LEU 115 3.29 +/- 0.24 45.175% * 56.6938% (0.98 7.50 231.84) = 52.430% kept HG LEU 115 - HN LEU 115 3.19 +/- 0.88 54.639% * 42.5283% (0.73 7.60 231.84) = 47.569% kept QB ALA 120 - HN LEU 115 8.56 +/- 0.12 0.148% * 0.1120% (0.73 0.02 0.02) = 0.000% QG LYS+ 66 - HN LEU 115 11.75 +/- 0.59 0.022% * 0.0579% (0.38 0.02 0.02) = 0.000% HG LEU 67 - HN LEU 115 16.39 +/- 2.54 0.004% * 0.1542% (1.00 0.02 0.02) = 0.000% HG LEU 40 - HN LEU 115 15.66 +/- 0.52 0.004% * 0.1512% (0.98 0.02 0.02) = 0.000% HB3 LEU 40 - HN LEU 115 17.18 +/- 0.63 0.002% * 0.0751% (0.49 0.02 0.02) = 0.000% HG LEU 73 - HN LEU 115 17.96 +/- 0.64 0.002% * 0.0873% (0.57 0.02 0.02) = 0.000% HB3 LEU 67 - HN LEU 115 16.72 +/- 1.78 0.003% * 0.0343% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN LEU 115 20.92 +/- 1.70 0.001% * 0.1059% (0.69 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.04 A, kept. Peak 631 (1.14, 8.40, 122.87 ppm): 7 chemical-shift based assignments, quality = 0.526, support = 1.84, residual support = 5.5: QG2 VAL 107 - HN LEU 115 2.80 +/- 0.21 98.650% * 93.2798% (0.53 1.84 5.50) = 99.990% kept HG13 ILE 119 - HN LEU 115 7.57 +/- 0.97 0.422% * 1.4008% (0.73 0.02 8.36) = 0.006% HD3 LYS+ 112 - HN LEU 115 6.57 +/- 0.80 0.891% * 0.2976% (0.15 0.02 2.23) = 0.003% HG2 LYS+ 121 - HN LEU 115 11.10 +/- 0.44 0.030% * 1.4743% (0.76 0.02 0.02) = 0.000% QB ALA 20 - HN LEU 115 17.82 +/- 0.63 0.002% * 1.9248% (1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HN LEU 115 14.99 +/- 0.51 0.005% * 0.2976% (0.15 0.02 0.02) = 0.000% HB3 LEU 31 - HN LEU 115 21.69 +/- 0.68 0.001% * 1.3251% (0.69 0.02 0.02) = 0.000% Distance limit 3.71 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 = 231.8: QD2 LEU 115 - HN LEU 115 3.32 +/- 0.71 98.150% * 98.8232% (0.65 9.06 231.84) = 99.998% kept QD1 LEU 63 - HN LEU 115 7.10 +/- 0.59 1.730% * 0.1041% (0.31 0.02 0.02) = 0.002% QD1 LEU 104 - HN LEU 115 12.92 +/- 0.36 0.047% * 0.3026% (0.90 0.02 0.02) = 0.000% QG2 ILE 89 - HN LEU 115 12.76 +/- 0.53 0.051% * 0.1151% (0.34 0.02 0.02) = 0.000% QG1 VAL 83 - HN LEU 115 18.07 +/- 0.43 0.006% * 0.3192% (0.95 0.02 0.02) = 0.000% QD1 LEU 73 - HN LEU 115 16.49 +/- 0.67 0.011% * 0.1041% (0.31 0.02 0.02) = 0.000% QD2 LEU 80 - HN LEU 115 19.41 +/- 0.51 0.004% * 0.2318% (0.69 0.02 0.02) = 0.000% Distance limit 4.27 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 = 231.8: QD1 LEU 115 - HN LEU 115 3.58 +/- 0.52 99.970% * 99.6813% (0.80 7.39 231.84) = 100.000% kept QG1 VAL 75 - HN LEU 115 14.66 +/- 0.82 0.030% * 0.3187% (0.95 0.02 0.02) = 0.000% Distance limit 4.35 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 = 0.582, support = 6.79, residual support = 138.4: O HB ILE 103 - HN ILE 103 2.11 +/- 0.05 85.951% * 38.5181% (0.53 6.75 138.42) = 79.736% kept HG12 ILE 103 - HN ILE 103 2.88 +/- 0.12 13.972% * 60.2194% (0.80 6.93 138.42) = 20.264% kept HB VAL 41 - HN ILE 103 7.92 +/- 0.47 0.033% * 0.1403% (0.65 0.02 0.02) = 0.000% QB LYS+ 106 - HN ILE 103 8.04 +/- 0.56 0.031% * 0.0429% (0.20 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ILE 103 9.30 +/- 0.22 0.012% * 0.0973% (0.45 0.02 3.72) = 0.000% QB LYS+ 33 - HN ILE 103 15.23 +/- 0.62 0.001% * 0.0740% (0.34 0.02 0.02) = 0.000% HG LEU 123 - HN ILE 103 18.38 +/- 0.58 0.000% * 0.2127% (0.98 0.02 0.02) = 0.000% QB LYS+ 66 - HN ILE 103 17.72 +/- 0.38 0.000% * 0.0973% (0.45 0.02 0.02) = 0.000% HG3 PRO 68 - HN ILE 103 20.23 +/- 2.37 0.000% * 0.1228% (0.57 0.02 0.02) = 0.000% HB3 PRO 52 - HN ILE 103 23.85 +/- 1.13 0.000% * 0.2127% (0.98 0.02 0.02) = 0.000% HG2 PRO 93 - HN ILE 103 20.64 +/- 0.42 0.000% * 0.0483% (0.22 0.02 0.02) = 0.000% QB LYS+ 81 - HN ILE 103 21.34 +/- 0.67 0.000% * 0.0483% (0.22 0.02 0.02) = 0.000% HB3 GLN 90 - HN ILE 103 22.77 +/- 1.02 0.000% * 0.0603% (0.28 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ILE 103 27.99 +/- 0.88 0.000% * 0.1056% (0.49 0.02 0.02) = 0.000% Distance limit 2.78 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 = 6.24, residual support = 138.4: HG13 ILE 103 - HN ILE 103 4.02 +/- 0.08 99.520% * 98.5477% (0.65 6.24 138.42) = 99.999% kept HG2 LYS+ 121 - HN ILE 103 11.84 +/- 0.87 0.168% * 0.4709% (0.97 0.02 0.02) = 0.001% QG2 VAL 107 - HN ILE 103 13.22 +/- 0.33 0.081% * 0.4837% (0.99 0.02 0.02) = 0.000% HB3 LEU 31 - HN ILE 103 11.40 +/- 0.78 0.211% * 0.0855% (0.18 0.02 0.02) = 0.000% QB ALA 20 - HN ILE 103 19.79 +/- 0.38 0.007% * 0.3157% (0.65 0.02 0.02) = 0.000% HG13 ILE 119 - HN ILE 103 17.83 +/- 0.82 0.014% * 0.0966% (0.20 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.20 A, kept. Peak 636 (0.98, 8.62, 122.05 ppm): 8 chemical-shift based assignments, quality = 0.823, support = 6.12, residual support = 138.4: QG2 ILE 103 - HN ILE 103 3.54 +/- 0.05 45.765% * 70.5532% (1.00 6.32 138.42) = 67.841% kept QD1 ILE 103 - HN ILE 103 3.42 +/- 0.48 53.675% * 28.5134% (0.45 5.70 138.42) = 32.156% kept QD2 LEU 40 - HN ILE 103 7.51 +/- 0.31 0.524% * 0.2155% (0.97 0.02 0.02) = 0.002% QD1 LEU 67 - HN ILE 103 14.42 +/- 2.04 0.013% * 0.2188% (0.98 0.02 0.02) = 0.000% QD2 LEU 71 - HN ILE 103 13.90 +/- 0.47 0.013% * 0.1264% (0.57 0.02 0.02) = 0.000% HB VAL 75 - HN ILE 103 16.73 +/- 0.63 0.004% * 0.0918% (0.41 0.02 0.02) = 0.000% QG2 ILE 119 - HN ILE 103 15.68 +/- 0.31 0.006% * 0.0621% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN ILE 103 21.20 +/- 0.43 0.001% * 0.2188% (0.98 0.02 0.02) = 0.000% Distance limit 3.60 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 = 7.44, residual support = 216.2: HG LEU 104 - HN LEU 104 2.81 +/- 0.27 98.384% * 97.6231% (0.45 7.44 216.21) = 99.994% kept HG2 LYS+ 106 - HN LEU 104 6.31 +/- 0.61 1.296% * 0.4018% (0.69 0.02 0.02) = 0.005% HB3 LYS+ 121 - HN LEU 104 7.87 +/- 1.01 0.310% * 0.2623% (0.45 0.02 0.02) = 0.001% HG2 LYS+ 33 - HN LEU 104 16.44 +/- 1.26 0.003% * 0.5798% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN LEU 104 15.41 +/- 0.45 0.004% * 0.3312% (0.57 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN LEU 104 17.94 +/- 0.86 0.002% * 0.3548% (0.61 0.02 0.02) = 0.000% QG LYS+ 81 - HN LEU 104 21.77 +/- 0.51 0.001% * 0.4471% (0.76 0.02 0.02) = 0.000% Distance limit 3.53 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 = 0.274, support = 7.04, residual support = 139.7: O HB2 LEU 104 - HN LEU 104 2.46 +/- 0.09 63.525% * 41.6417% (0.22 7.38 216.21) = 56.824% kept QG2 ILE 103 - HN LEU 104 2.79 +/- 0.38 35.252% * 57.0094% (0.34 6.60 39.03) = 43.170% kept QD2 LEU 40 - HN LEU 104 4.88 +/- 0.43 1.206% * 0.2466% (0.49 0.02 0.02) = 0.006% QD1 LEU 67 - HN LEU 104 11.26 +/- 2.24 0.012% * 0.2272% (0.45 0.02 0.02) = 0.000% QD1 ILE 119 - HN LEU 104 12.45 +/- 0.33 0.004% * 0.2466% (0.49 0.02 0.02) = 0.000% HB VAL 75 - HN LEU 104 15.54 +/- 0.69 0.001% * 0.5022% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN LEU 104 18.82 +/- 0.50 0.000% * 0.1263% (0.25 0.02 0.02) = 0.000% Distance limit 3.35 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 = 0.775, support = 7.17, residual support = 168.8: QD2 LEU 104 - HN LEU 104 2.90 +/- 0.43 64.873% * 64.7904% (0.80 7.82 216.21) = 77.390% kept QD1 LEU 98 - HN LEU 104 3.27 +/- 0.35 35.119% * 34.9659% (0.69 4.92 6.74) = 22.610% kept QD1 ILE 19 - HN LEU 104 16.63 +/- 0.36 0.002% * 0.1338% (0.65 0.02 0.02) = 0.000% QG2 VAL 18 - HN LEU 104 14.74 +/- 0.40 0.004% * 0.0460% (0.22 0.02 0.02) = 0.000% QG2 THR 46 - HN LEU 104 16.45 +/- 0.50 0.002% * 0.0638% (0.31 0.02 0.02) = 0.000% Distance limit 3.97 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 = 7.36, residual support = 57.6: HB2 PHE 97 - HN ASP- 105 2.05 +/- 0.19 99.469% * 98.8025% (0.69 7.36 57.56) = 99.999% kept QE LYS+ 106 - HN ASP- 105 6.34 +/- 1.00 0.476% * 0.0974% (0.25 0.02 19.58) = 0.000% QE LYS+ 99 - HN ASP- 105 8.17 +/- 0.72 0.037% * 0.3503% (0.90 0.02 0.02) = 0.000% QE LYS+ 102 - HN ASP- 105 9.26 +/- 0.78 0.017% * 0.1606% (0.41 0.02 0.02) = 0.000% QE LYS+ 38 - HN ASP- 105 16.72 +/- 0.76 0.000% * 0.2527% (0.65 0.02 0.02) = 0.000% HB3 TRP 27 - HN ASP- 105 18.30 +/- 0.40 0.000% * 0.2837% (0.73 0.02 0.02) = 0.000% HB3 PHE 60 - HN ASP- 105 14.55 +/- 1.11 0.001% * 0.0529% (0.14 0.02 0.02) = 0.000% Distance limit 3.43 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 = 5.22, residual support = 57.6: HB3 PHE 97 - HN ASP- 105 2.79 +/- 0.59 99.947% * 98.6211% (0.90 5.22 57.56) = 100.000% kept HB2 GLU- 100 - HN ASP- 105 11.76 +/- 0.69 0.034% * 0.4213% (1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HN ASP- 105 14.10 +/- 0.39 0.011% * 0.4130% (0.98 0.02 0.02) = 0.000% HB2 PRO 58 - HN ASP- 105 17.15 +/- 0.66 0.003% * 0.1889% (0.45 0.02 0.02) = 0.000% QG GLN 32 - HN ASP- 105 16.99 +/- 0.69 0.003% * 0.1171% (0.28 0.02 0.02) = 0.000% QG GLU- 79 - HN ASP- 105 21.80 +/- 0.41 0.001% * 0.2385% (0.57 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.01 A, kept. Peak 642 (2.24, 7.80, 116.22 ppm): 11 chemical-shift based assignments, quality = 0.801, support = 4.6, residual support = 40.9: O HB2 ASP- 105 - HN ASP- 105 3.61 +/- 0.12 99.658% * 97.4136% (0.80 4.60 40.93) = 99.999% kept HG12 ILE 119 - HN ASP- 105 10.89 +/- 0.64 0.142% * 0.3629% (0.69 0.02 0.02) = 0.001% HG2 GLU- 100 - HN ASP- 105 12.01 +/- 0.52 0.080% * 0.2572% (0.49 0.02 0.02) = 0.000% HB2 ASP- 44 - HN ASP- 105 12.62 +/- 0.53 0.058% * 0.1046% (0.20 0.02 0.02) = 0.000% HB3 PHE 72 - HN ASP- 105 13.51 +/- 0.51 0.038% * 0.1469% (0.28 0.02 0.02) = 0.000% HG3 MET 92 - HN ASP- 105 18.85 +/- 0.56 0.005% * 0.5284% (1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HN ASP- 105 21.32 +/- 0.60 0.002% * 0.5179% (0.98 0.02 0.02) = 0.000% QG GLN 90 - HN ASP- 105 19.11 +/- 0.84 0.005% * 0.1802% (0.34 0.02 0.02) = 0.000% HB3 ASP- 76 - HN ASP- 105 21.69 +/- 0.37 0.002% * 0.2991% (0.57 0.02 0.02) = 0.000% QG GLU- 15 - HN ASP- 105 18.07 +/- 1.55 0.008% * 0.0715% (0.14 0.02 0.02) = 0.000% QG GLU- 14 - HN ASP- 105 21.42 +/- 1.21 0.003% * 0.1176% (0.22 0.02 0.02) = 0.000% Distance limit 4.26 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 = 0.771, support = 4.49, residual support = 40.2: O HB3 ASP- 105 - HN ASP- 105 2.73 +/- 0.25 96.340% * 42.9680% (0.76 4.49 40.93) = 96.694% kept QB LYS+ 106 - HN ASP- 105 5.21 +/- 0.20 2.563% * 55.1438% (0.98 4.49 19.58) = 3.302% kept HB ILE 103 - HN ASP- 105 6.07 +/- 0.32 1.075% * 0.1722% (0.69 0.02 3.72) = 0.004% HG3 PRO 68 - HN ASP- 105 16.09 +/- 2.76 0.005% * 0.1621% (0.65 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ASP- 105 15.12 +/- 0.39 0.004% * 0.1820% (0.73 0.02 0.02) = 0.000% QB LYS+ 33 - HN ASP- 105 15.76 +/- 0.54 0.003% * 0.2174% (0.87 0.02 0.02) = 0.000% HB ILE 56 - HN ASP- 105 15.73 +/- 0.63 0.003% * 0.2174% (0.87 0.02 0.02) = 0.000% HB3 GLN 30 - HN ASP- 105 16.51 +/- 0.62 0.003% * 0.1319% (0.53 0.02 0.02) = 0.000% HB2 MET 92 - HN ASP- 105 16.84 +/- 0.43 0.002% * 0.0941% (0.38 0.02 0.02) = 0.000% QB LYS+ 81 - HN ASP- 105 21.67 +/- 0.49 0.000% * 0.2419% (0.97 0.02 0.02) = 0.000% HB3 GLN 90 - HN ASP- 105 21.83 +/- 0.73 0.000% * 0.2314% (0.92 0.02 0.02) = 0.000% HB3 PRO 58 - HN ASP- 105 18.56 +/- 0.60 0.001% * 0.0558% (0.22 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ASP- 105 23.11 +/- 0.72 0.000% * 0.1820% (0.73 0.02 0.02) = 0.000% Distance limit 3.64 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 = 0.493, support = 5.91, residual support = 34.5: HG LEU 104 - HN ASP- 105 4.27 +/- 0.20 68.629% * 50.9118% (0.45 6.39 38.00) = 80.957% kept HG2 LYS+ 106 - HN ASP- 105 5.45 +/- 0.37 17.115% * 47.8875% (0.69 3.92 19.58) = 18.990% kept HB3 LYS+ 121 - HN ASP- 105 5.87 +/- 0.92 14.134% * 0.1594% (0.45 0.02 0.02) = 0.052% HB3 LYS+ 111 - HN ASP- 105 13.10 +/- 0.34 0.083% * 0.2013% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN ASP- 105 17.56 +/- 1.31 0.016% * 0.3525% (0.99 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN ASP- 105 16.92 +/- 0.87 0.019% * 0.2157% (0.61 0.02 0.02) = 0.000% QG LYS+ 81 - HN ASP- 105 21.66 +/- 0.45 0.004% * 0.2718% (0.76 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 645 (1.00, 7.80, 116.22 ppm): 7 chemical-shift based assignments, quality = 0.235, support = 5.99, residual support = 34.5: HB2 LEU 104 - HN ASP- 105 2.28 +/- 0.22 85.174% * 58.2788% (0.22 6.35 38.00) = 89.798% kept QG2 ILE 103 - HN ASP- 105 3.27 +/- 0.29 14.262% * 39.5272% (0.34 2.81 3.72) = 10.198% kept QD2 LEU 40 - HN ASP- 105 5.43 +/- 0.39 0.533% * 0.4011% (0.49 0.02 0.02) = 0.004% QD1 LEU 67 - HN ASP- 105 10.64 +/- 2.42 0.020% * 0.3695% (0.45 0.02 0.02) = 0.000% QD1 ILE 119 - HN ASP- 105 10.61 +/- 0.30 0.009% * 0.4011% (0.49 0.02 0.02) = 0.000% HB VAL 75 - HN ASP- 105 15.28 +/- 0.77 0.001% * 0.8168% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN ASP- 105 18.01 +/- 0.51 0.000% * 0.2055% (0.25 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 646 (2.24, 8.97, 118.18 ppm): 8 chemical-shift based assignments, quality = 0.98, support = 3.73, residual support = 19.6: HB2 ASP- 105 - HN LYS+ 106 2.61 +/- 0.19 99.844% * 97.7697% (0.98 3.73 19.58) = 100.000% kept HB2 MET 96 - HN LYS+ 106 8.32 +/- 0.43 0.115% * 0.1650% (0.31 0.02 2.15) = 0.000% HG12 ILE 119 - HN LYS+ 106 10.29 +/- 0.65 0.035% * 0.2198% (0.41 0.02 0.02) = 0.000% HG3 MET 92 - HN LYS+ 106 15.66 +/- 0.57 0.002% * 0.4795% (0.90 0.02 0.02) = 0.000% HG2 GLU- 100 - HN LYS+ 106 16.36 +/- 0.52 0.002% * 0.4086% (0.76 0.02 0.02) = 0.000% HB3 ASP- 76 - HN LYS+ 106 21.04 +/- 0.52 0.000% * 0.4466% (0.84 0.02 0.02) = 0.000% QG GLN 90 - HN LYS+ 106 17.11 +/- 0.93 0.002% * 0.0825% (0.15 0.02 0.02) = 0.000% HB2 GLU- 29 - HN LYS+ 106 23.63 +/- 0.65 0.000% * 0.4282% (0.80 0.02 0.02) = 0.000% Distance limit 3.40 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 = 0.947, support = 5.15, residual support = 117.6: O QB LYS+ 106 - HN LYS+ 106 3.11 +/- 0.26 74.206% * 63.8815% (0.98 5.41 135.72) = 84.437% kept HB3 ASP- 105 - HN LYS+ 106 3.82 +/- 0.34 25.469% * 34.3034% (0.76 3.73 19.58) = 15.562% kept HB ILE 103 - HN LYS+ 106 7.94 +/- 0.41 0.287% * 0.1655% (0.69 0.02 0.02) = 0.001% HB ILE 56 - HN LYS+ 106 13.11 +/- 0.63 0.014% * 0.2090% (0.87 0.02 0.02) = 0.000% HB2 MET 92 - HN LYS+ 106 13.81 +/- 0.47 0.010% * 0.0904% (0.38 0.02 0.02) = 0.000% HG3 PRO 68 - HN LYS+ 106 18.79 +/- 2.71 0.003% * 0.1559% (0.65 0.02 0.02) = 0.000% QB LYS+ 33 - HN LYS+ 106 18.67 +/- 0.54 0.002% * 0.2090% (0.87 0.02 0.02) = 0.000% HB3 GLN 90 - HN LYS+ 106 19.39 +/- 0.70 0.001% * 0.2224% (0.92 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LYS+ 106 19.46 +/- 0.39 0.001% * 0.1750% (0.73 0.02 0.02) = 0.000% HB3 GLN 30 - HN LYS+ 106 18.71 +/- 0.60 0.002% * 0.1268% (0.53 0.02 0.02) = 0.000% QB LYS+ 81 - HN LYS+ 106 20.85 +/- 0.64 0.001% * 0.2325% (0.97 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LYS+ 106 20.87 +/- 0.69 0.001% * 0.1750% (0.73 0.02 0.02) = 0.000% HB3 PRO 58 - HN LYS+ 106 17.29 +/- 0.65 0.003% * 0.0536% (0.22 0.02 0.02) = 0.000% Distance limit 3.24 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 = 2.24, residual support = 2.4: QG2 THR 118 - HN LYS+ 106 4.20 +/- 0.54 100.000% *100.0000% (0.53 2.24 2.40) = 100.000% kept Distance limit 4.50 A violated in 0 structures by 0.10 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 2.10 +/- 0.28 100.000% *100.0000% (1.00 2.31 45.57) = 100.000% kept Distance limit 4.24 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 = 55.1: O HB VAL 107 - HN VAL 107 2.32 +/- 0.07 99.974% * 98.4307% (0.99 3.33 55.05) = 100.000% kept HB3 PHE 45 - HN VAL 107 10.17 +/- 0.46 0.015% * 0.4093% (0.69 0.02 0.02) = 0.000% QE LYS+ 112 - HN VAL 107 10.95 +/- 0.70 0.010% * 0.4093% (0.69 0.02 0.02) = 0.000% QG GLN 32 - HN VAL 107 19.21 +/- 0.67 0.000% * 0.4093% (0.69 0.02 0.02) = 0.000% QG GLU- 79 - HN VAL 107 18.62 +/- 0.48 0.000% * 0.2236% (0.38 0.02 0.02) = 0.000% HG2 GLU- 29 - HN VAL 107 22.52 +/- 0.83 0.000% * 0.1179% (0.20 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 653 (1.88, 9.57, 125.50 ppm): 13 chemical-shift based assignments, quality = 0.526, support = 4.88, residual support = 25.4: QB LYS+ 106 - HN VAL 107 3.29 +/- 0.08 96.693% * 95.1074% (0.53 4.88 25.38) = 99.992% kept HB3 ASP- 105 - HN VAL 107 6.09 +/- 0.43 2.868% * 0.1848% (0.25 0.02 0.02) = 0.006% HB ILE 56 - HN VAL 107 9.52 +/- 0.77 0.186% * 0.6842% (0.92 0.02 0.02) = 0.001% HB2 MET 92 - HN VAL 107 10.75 +/- 0.40 0.083% * 0.6647% (0.90 0.02 0.02) = 0.001% HB ILE 103 - HN VAL 107 10.19 +/- 0.55 0.121% * 0.1467% (0.20 0.02 0.02) = 0.000% HB3 PRO 58 - HN VAL 107 14.29 +/- 0.75 0.015% * 0.5382% (0.73 0.02 0.02) = 0.000% HB3 GLN 30 - HN VAL 107 16.53 +/- 0.53 0.006% * 0.7265% (0.98 0.02 0.02) = 0.000% HB3 GLN 90 - HN VAL 107 16.68 +/- 0.47 0.006% * 0.3047% (0.41 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN VAL 107 20.25 +/- 0.31 0.002% * 0.7346% (0.99 0.02 0.02) = 0.000% QB LYS+ 81 - HN VAL 107 18.28 +/- 0.54 0.003% * 0.3608% (0.49 0.02 0.02) = 0.000% QB LYS+ 33 - HN VAL 107 17.45 +/- 0.47 0.004% * 0.2528% (0.34 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN VAL 107 17.05 +/- 0.72 0.005% * 0.1650% (0.22 0.02 0.02) = 0.000% HG3 PRO 68 - HN VAL 107 17.90 +/- 2.40 0.006% * 0.1298% (0.18 0.02 0.02) = 0.000% Distance limit 3.80 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 2.91 +/- 0.17 99.782% * 89.8523% (0.20 3.52 55.05) = 99.996% kept HG13 ILE 119 - HN VAL 107 9.55 +/- 1.05 0.119% * 2.5540% (0.99 0.02 0.02) = 0.003% HG2 LYS+ 121 - HN VAL 107 9.88 +/- 0.39 0.071% * 0.6425% (0.25 0.02 0.02) = 0.001% HD3 LYS+ 112 - HN VAL 107 13.01 +/- 0.87 0.015% * 1.5629% (0.61 0.02 0.02) = 0.000% HB3 LEU 31 - HN VAL 107 15.14 +/- 0.60 0.006% * 2.5711% (1.00 0.02 0.02) = 0.000% QB ALA 20 - HN VAL 107 15.26 +/- 0.46 0.005% * 1.5629% (0.61 0.02 0.02) = 0.000% QG1 VAL 24 - HN VAL 107 16.92 +/- 0.97 0.003% * 1.2543% (0.49 0.02 0.02) = 0.000% Distance limit 3.60 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 2.89 +/- 0.47 99.787% * 96.9662% (0.95 3.76 60.31) = 99.999% kept HB2 PRO 93 - HN VAL 108 9.62 +/- 0.52 0.116% * 0.5156% (0.95 0.02 0.02) = 0.001% HB ILE 119 - HN VAL 108 11.79 +/- 0.61 0.033% * 0.4165% (0.76 0.02 0.02) = 0.000% HG3 PRO 52 - HN VAL 108 11.63 +/- 0.89 0.034% * 0.0954% (0.18 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN VAL 108 16.16 +/- 0.56 0.005% * 0.5342% (0.98 0.02 0.02) = 0.000% HG2 PRO 58 - HN VAL 108 12.61 +/- 0.82 0.021% * 0.0954% (0.18 0.02 0.02) = 0.000% HB2 GLN 30 - HN VAL 108 20.32 +/- 0.53 0.001% * 0.4165% (0.76 0.02 0.02) = 0.000% HB3 GLU- 100 - HN VAL 108 22.01 +/- 0.23 0.001% * 0.3744% (0.69 0.02 0.02) = 0.000% HG3 GLN 30 - HN VAL 108 22.22 +/- 0.73 0.001% * 0.2443% (0.45 0.02 0.02) = 0.000% HB3 PRO 68 - HN VAL 108 22.26 +/- 1.17 0.001% * 0.0841% (0.15 0.02 0.02) = 0.000% HB2 GLU- 14 - HN VAL 108 27.62 +/- 1.95 0.000% * 0.1213% (0.22 0.02 0.02) = 0.000% HG2 MET 11 - HN VAL 108 35.50 +/- 2.68 0.000% * 0.1359% (0.25 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.02 A, kept. Peak 656 (1.13, 9.14, 128.89 ppm): 7 chemical-shift based assignments, quality = 0.278, support = 2.97, residual support = 9.35: QG2 VAL 107 - HN VAL 108 3.27 +/- 0.11 99.860% * 91.5326% (0.28 2.97 9.35) = 99.998% kept HG13 ILE 119 - HN VAL 108 11.89 +/- 1.00 0.052% * 2.1003% (0.95 0.02 0.02) = 0.001% HG2 LYS+ 121 - HN VAL 108 12.24 +/- 0.32 0.037% * 1.0807% (0.49 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN VAL 108 12.41 +/- 0.87 0.039% * 0.7573% (0.34 0.02 0.02) = 0.000% QB ALA 20 - HN VAL 108 17.35 +/- 0.51 0.005% * 1.9259% (0.87 0.02 0.02) = 0.000% HB3 LEU 31 - HN VAL 108 18.64 +/- 0.61 0.003% * 2.0495% (0.92 0.02 0.02) = 0.000% QG1 VAL 24 - HN VAL 108 18.45 +/- 1.11 0.003% * 0.5536% (0.25 0.02 0.02) = 0.000% Distance limit 3.49 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 = 0.0198, residual support = 9.24: QG1 VAL 107 - HN VAL 108 4.07 +/- 0.10 99.608% * 8.8393% (0.25 0.02 9.35) = 98.781% kept HG LEU 63 - HN VAL 108 11.85 +/- 0.61 0.176% * 34.2108% (0.97 0.02 0.02) = 0.675% HG3 LYS+ 112 - HN VAL 108 11.54 +/- 0.52 0.202% * 21.5009% (0.61 0.02 0.02) = 0.487% QG2 VAL 24 - HN VAL 108 17.89 +/- 0.66 0.014% * 35.4490% (1.00 0.02 0.02) = 0.057% Distance limit 3.37 A violated in 16 structures by 0.70 A, eliminated. Peak unassigned. Peak 659 (3.73, 9.10, 128.88 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 4.64, residual support = 27.2: O HA VAL 75 - HN ASP- 76 2.20 +/- 0.03 99.998% * 98.7019% (0.69 4.64 27.21) = 100.000% kept HA ALA 61 - HN ASP- 76 14.46 +/- 0.54 0.001% * 0.4253% (0.69 0.02 0.02) = 0.000% HD3 PRO 58 - HN ASP- 76 16.09 +/- 0.98 0.001% * 0.5715% (0.92 0.02 0.02) = 0.000% HD2 PRO 68 - HN ASP- 76 21.65 +/- 1.26 0.000% * 0.3014% (0.49 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 660 (2.90, 9.10, 128.88 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.69, residual support = 35.9: O HB2 ASP- 76 - HN ASP- 76 2.48 +/- 0.38 99.664% * 98.7643% (1.00 3.69 35.87) = 99.999% kept HB2 ASP- 78 - HN ASP- 76 6.73 +/- 0.46 0.327% * 0.3891% (0.73 0.02 3.20) = 0.001% HB2 ASN 28 - HN ASP- 76 13.28 +/- 0.32 0.006% * 0.0827% (0.15 0.02 0.02) = 0.000% QE LYS+ 33 - HN ASP- 76 15.97 +/- 1.15 0.003% * 0.1193% (0.22 0.02 0.02) = 0.000% HB2 ASN 69 - HN ASP- 76 22.89 +/- 0.47 0.000% * 0.5253% (0.98 0.02 0.02) = 0.000% QE LYS+ 66 - HN ASP- 76 21.00 +/- 0.71 0.000% * 0.1193% (0.22 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.01 A, kept. Peak 661 (2.25, 9.10, 128.88 ppm): 11 chemical-shift based assignments, quality = 0.278, support = 3.75, residual support = 35.9: O HB3 ASP- 76 - HN ASP- 76 2.97 +/- 0.25 99.625% * 89.7437% (0.28 3.75 35.87) = 99.996% kept HB2 ASP- 44 - HN ASP- 76 8.26 +/- 0.52 0.254% * 0.7718% (0.45 0.02 0.02) = 0.002% QG GLN 90 - HN ASP- 76 11.02 +/- 0.97 0.059% * 1.1136% (0.65 0.02 0.02) = 0.001% HB2 GLU- 29 - HN ASP- 76 13.55 +/- 1.13 0.015% * 1.6284% (0.95 0.02 0.02) = 0.000% HG3 MET 92 - HN ASP- 76 13.64 +/- 1.16 0.014% * 1.4932% (0.87 0.02 0.02) = 0.000% HB3 PHE 72 - HN ASP- 76 12.37 +/- 0.56 0.021% * 0.9746% (0.57 0.02 0.02) = 0.000% QG GLU- 14 - HN ASP- 76 15.79 +/- 1.64 0.006% * 0.8379% (0.49 0.02 0.02) = 0.000% HG12 ILE 119 - HN ASP- 76 19.30 +/- 0.86 0.002% * 1.6284% (0.95 0.02 0.02) = 0.000% QG GLU- 15 - HN ASP- 76 16.98 +/- 1.35 0.003% * 0.5872% (0.34 0.02 0.02) = 0.000% HB2 ASP- 105 - HN ASP- 76 19.74 +/- 0.40 0.001% * 0.8379% (0.49 0.02 0.02) = 0.000% HG2 GLU- 100 - HN ASP- 76 23.84 +/- 1.31 0.000% * 0.3833% (0.22 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 662 (0.45, 9.10, 128.88 ppm): 2 chemical-shift based assignments, quality = 0.687, support = 4.97, residual support = 27.2: QG1 VAL 75 - HN ASP- 76 3.12 +/- 0.25 99.990% * 99.7156% (0.69 4.97 27.21) = 100.000% kept QD1 LEU 115 - HN ASP- 76 14.82 +/- 0.53 0.010% * 0.2844% (0.49 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 663 (0.13, 9.10, 128.88 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 4.64, residual support = 27.2: QG2 VAL 75 - HN ASP- 76 4.02 +/- 0.21 99.885% * 99.6073% (0.98 4.64 27.21) = 100.000% kept QG2 VAL 42 - HN ASP- 76 12.73 +/- 0.84 0.115% * 0.3927% (0.90 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.02 A, kept. Peak 664 (3.69, 8.60, 114.88 ppm): 6 chemical-shift based assignments, quality = 0.427, support = 2.2, residual support = 8.94: O HA2 GLY 109 - HN GLY 109 2.35 +/- 0.03 99.984% * 94.2644% (0.43 2.20 8.94) = 100.000% kept HA ALA 84 - HN GLY 109 12.18 +/- 0.69 0.005% * 1.1542% (0.58 0.02 0.02) = 0.000% HA THR 118 - HN GLY 109 12.71 +/- 0.25 0.004% * 1.3100% (0.65 0.02 0.02) = 0.000% HB2 TRP 49 - HN GLY 109 13.85 +/- 0.97 0.003% * 1.3941% (0.70 0.02 0.02) = 0.000% HA ILE 119 - HN GLY 109 13.86 +/- 0.35 0.002% * 1.4575% (0.73 0.02 0.02) = 0.000% HA VAL 75 - HN GLY 109 14.41 +/- 0.50 0.002% * 0.4199% (0.21 0.02 0.02) = 0.000% Distance limit 3.69 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 = 0.691, support = 0.0198, residual support = 0.0198: HG3 LYS+ 111 - HN GLY 109 5.90 +/- 0.57 93.600% * 20.3763% (0.70 0.02 0.02) = 94.766% kept HG12 ILE 89 - HN GLY 109 10.36 +/- 0.87 4.020% * 21.3024% (0.73 0.02 0.02) = 4.255% kept HG2 LYS+ 74 - HN GLY 109 13.10 +/- 0.70 0.894% * 13.3882% (0.46 0.02 0.02) = 0.595% HD2 LYS+ 112 - HN GLY 109 12.59 +/- 0.85 1.268% * 4.3683% (0.15 0.02 0.02) = 0.275% HG LEU 71 - HN GLY 109 20.63 +/- 0.77 0.063% * 14.2794% (0.49 0.02 0.02) = 0.045% HG3 LYS+ 99 - HN GLY 109 21.69 +/- 0.42 0.045% * 12.4970% (0.43 0.02 0.02) = 0.028% HG13 ILE 19 - HN GLY 109 21.59 +/- 0.49 0.045% * 8.2844% (0.28 0.02 0.02) = 0.019% HB3 LEU 71 - HN GLY 109 20.28 +/- 0.37 0.065% * 5.5041% (0.19 0.02 0.02) = 0.018% Distance limit 4.44 A violated in 20 structures by 1.41 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 = 8.19: QG1 VAL 108 - HN GLY 109 2.43 +/- 0.22 99.993% * 98.9381% (0.65 3.09 8.19) = 100.000% kept QD1 LEU 40 - HN GLY 109 14.34 +/- 0.48 0.003% * 0.5069% (0.52 0.02 0.02) = 0.000% HB3 LEU 63 - HN GLY 109 14.39 +/- 0.82 0.003% * 0.2517% (0.26 0.02 0.02) = 0.000% QD2 LEU 67 - HN GLY 109 17.87 +/- 1.63 0.001% * 0.3034% (0.31 0.02 0.02) = 0.000% Distance limit 3.88 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 = 2.37, residual support = 6.2: O HA2 GLY 109 - HN ALA 110 3.00 +/- 0.12 99.929% * 94.6408% (0.57 2.37 6.20) = 99.999% kept HA THR 118 - HN ALA 110 12.43 +/- 0.25 0.021% * 1.2240% (0.87 0.02 0.02) = 0.000% HA ILE 119 - HN ALA 110 13.02 +/- 0.42 0.016% * 1.3618% (0.97 0.02 0.02) = 0.000% HB2 TRP 49 - HN ALA 110 13.33 +/- 0.79 0.015% * 1.3026% (0.92 0.02 0.02) = 0.000% HA ALA 84 - HN ALA 110 13.46 +/- 0.62 0.013% * 1.0784% (0.76 0.02 0.02) = 0.000% HA VAL 75 - HN ALA 110 14.59 +/- 0.48 0.008% * 0.3923% (0.28 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 669 (1.84, 8.75, 122.21 ppm): 14 chemical-shift based assignments, quality = 0.221, support = 0.744, residual support = 5.28: HG2 PRO 93 - HN ALA 110 3.23 +/- 0.65 92.685% * 54.6666% (0.22 0.75 5.32) = 99.139% kept HB3 PRO 52 - HN ALA 110 5.57 +/- 0.97 6.684% * 6.4182% (0.98 0.02 0.02) = 0.839% QB LYS+ 106 - HN ALA 110 8.50 +/- 0.20 0.456% * 1.2958% (0.20 0.02 0.02) = 0.012% HG2 ARG+ 54 - HN ALA 110 11.63 +/- 0.59 0.064% * 3.1872% (0.49 0.02 0.02) = 0.004% HB3 ASP- 105 - HN ALA 110 13.10 +/- 0.45 0.036% * 2.9356% (0.45 0.02 0.02) = 0.002% HB3 GLN 90 - HN ALA 110 13.16 +/- 0.55 0.031% * 1.8205% (0.28 0.02 0.02) = 0.001% HG12 ILE 103 - HN ALA 110 16.62 +/- 0.57 0.008% * 5.2431% (0.80 0.02 0.02) = 0.001% QB LYS+ 66 - HN ALA 110 16.00 +/- 0.75 0.010% * 2.9356% (0.45 0.02 0.02) = 0.001% HB ILE 103 - HN ALA 110 16.91 +/- 0.69 0.008% * 3.4450% (0.53 0.02 0.02) = 0.001% HG LEU 123 - HN ALA 110 18.51 +/- 0.82 0.004% * 6.4182% (0.98 0.02 0.02) = 0.000% HB VAL 41 - HN ALA 110 18.13 +/- 0.46 0.005% * 4.2358% (0.65 0.02 0.02) = 0.000% QB LYS+ 81 - HN ALA 110 17.09 +/- 0.70 0.006% * 1.4578% (0.22 0.02 0.02) = 0.000% HG3 PRO 68 - HN ALA 110 22.73 +/- 2.03 0.002% * 3.7071% (0.57 0.02 0.02) = 0.000% QB LYS+ 33 - HN ALA 110 22.07 +/- 0.40 0.001% * 2.2335% (0.34 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.02 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 2.59 +/- 0.09 99.675% * 90.9424% (0.69 2.12 9.58) = 99.998% kept HB3 LEU 115 - HN ALA 110 7.13 +/- 0.72 0.306% * 0.5135% (0.41 0.02 0.02) = 0.002% QB ALA 61 - HN ALA 110 12.02 +/- 0.47 0.010% * 1.1201% (0.90 0.02 0.02) = 0.000% QG LYS+ 66 - HN ALA 110 15.68 +/- 0.81 0.002% * 1.2379% (0.99 0.02 0.02) = 0.000% HG LEU 73 - HN ALA 110 17.05 +/- 0.49 0.001% * 1.1201% (0.90 0.02 0.02) = 0.000% HG LEU 80 - HN ALA 110 17.73 +/- 0.99 0.001% * 0.9070% (0.73 0.02 0.02) = 0.000% HB3 LEU 67 - HN ALA 110 19.82 +/- 1.82 0.001% * 1.2243% (0.98 0.02 0.02) = 0.000% HG LEU 40 - HN ALA 110 18.10 +/- 0.47 0.001% * 0.5135% (0.41 0.02 0.02) = 0.000% HB2 LEU 80 - HN ALA 110 16.50 +/- 1.09 0.002% * 0.2781% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ALA 110 22.40 +/- 1.75 0.000% * 1.0001% (0.80 0.02 0.02) = 0.000% HG12 ILE 19 - HN ALA 110 21.22 +/- 0.49 0.000% * 0.7576% (0.61 0.02 0.02) = 0.000% HG LEU 67 - HN ALA 110 19.73 +/- 2.02 0.001% * 0.3855% (0.31 0.02 0.02) = 0.000% Distance limit 3.00 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 = 315.3: O HB2 LYS+ 111 - HN LYS+ 111 3.52 +/- 0.09 74.205% * 98.2131% (1.00 7.06 315.41) = 99.948% kept QB GLU- 114 - HN LYS+ 111 4.35 +/- 0.55 25.679% * 0.1467% (0.53 0.02 2.08) = 0.052% HB ILE 119 - HN LYS+ 111 10.66 +/- 0.79 0.105% * 0.0695% (0.25 0.02 0.02) = 0.000% HB2 GLN 17 - HN LYS+ 111 20.66 +/- 1.17 0.002% * 0.2733% (0.98 0.02 0.02) = 0.000% HB3 PRO 68 - HN LYS+ 111 22.17 +/- 1.22 0.001% * 0.2501% (0.90 0.02 0.02) = 0.000% QB GLU- 15 - HN LYS+ 111 22.58 +/- 0.77 0.001% * 0.2733% (0.98 0.02 0.02) = 0.000% HB ILE 19 - HN LYS+ 111 20.27 +/- 0.44 0.002% * 0.1250% (0.45 0.02 0.02) = 0.000% HG2 PRO 68 - HN LYS+ 111 21.38 +/- 2.13 0.002% * 0.1047% (0.38 0.02 0.02) = 0.000% HG3 GLN 30 - HN LYS+ 111 23.86 +/- 0.77 0.001% * 0.1467% (0.53 0.02 0.02) = 0.000% HB2 GLN 30 - HN LYS+ 111 22.12 +/- 0.48 0.001% * 0.0695% (0.25 0.02 0.02) = 0.000% HB3 GLU- 25 - HN LYS+ 111 28.71 +/- 0.31 0.000% * 0.2419% (0.87 0.02 0.02) = 0.000% HB3 GLU- 100 - HN LYS+ 111 25.54 +/- 0.23 0.001% * 0.0861% (0.31 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.06 A, kept. Peak 672 (1.52, 7.58, 125.75 ppm): 9 chemical-shift based assignments, quality = 0.923, support = 5.4, residual support = 315.4: O HB3 LYS+ 111 - HN LYS+ 111 2.32 +/- 0.13 99.985% * 98.0480% (0.92 5.40 315.41) = 100.000% kept HB3 LYS+ 121 - HN LYS+ 111 13.08 +/- 0.32 0.003% * 0.3853% (0.98 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN LYS+ 111 13.39 +/- 0.88 0.003% * 0.3525% (0.90 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN LYS+ 111 12.31 +/- 0.75 0.005% * 0.1616% (0.41 0.02 0.02) = 0.000% QD LYS+ 66 - HN LYS+ 111 15.91 +/- 0.95 0.001% * 0.3147% (0.80 0.02 0.02) = 0.000% HG LEU 104 - HN LYS+ 111 17.41 +/- 0.35 0.001% * 0.3853% (0.98 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN LYS+ 111 17.70 +/- 0.90 0.001% * 0.1341% (0.34 0.02 0.02) = 0.000% QG2 THR 26 - HN LYS+ 111 20.74 +/- 0.42 0.000% * 0.1093% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN LYS+ 111 25.17 +/- 1.13 0.000% * 0.1093% (0.28 0.02 0.02) = 0.000% Distance limit 3.10 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 = 315.4: HG3 LYS+ 111 - HN LYS+ 111 3.31 +/- 0.24 99.500% * 98.8215% (0.92 6.55 315.41) = 100.000% kept HD2 LYS+ 112 - HN LYS+ 111 8.55 +/- 0.63 0.463% * 0.0647% (0.20 0.02 26.58) = 0.000% HG12 ILE 89 - HN LYS+ 111 14.56 +/- 0.90 0.016% * 0.3153% (0.97 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN LYS+ 111 14.61 +/- 0.77 0.015% * 0.1982% (0.61 0.02 0.02) = 0.000% HG LEU 71 - HN LYS+ 111 21.29 +/- 0.64 0.002% * 0.2113% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN LYS+ 111 21.45 +/- 0.51 0.002% * 0.1850% (0.57 0.02 0.02) = 0.000% HB3 LEU 71 - HN LYS+ 111 20.69 +/- 0.32 0.002% * 0.0815% (0.25 0.02 0.02) = 0.000% HG13 ILE 19 - HN LYS+ 111 22.26 +/- 0.50 0.001% * 0.1226% (0.38 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 1 structures by 0.10 A, kept. Peak 674 (0.80, 7.58, 125.75 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 2.3, residual support = 2.3: QD1 ILE 56 - HN LYS+ 111 3.52 +/- 0.41 99.915% * 97.6285% (0.76 2.30 2.30) = 99.999% kept HG3 LYS+ 121 - HN LYS+ 111 13.04 +/- 0.46 0.047% * 1.0725% (0.97 0.02 0.02) = 0.001% QD2 LEU 73 - HN LYS+ 111 15.75 +/- 1.13 0.015% * 0.5409% (0.49 0.02 0.02) = 0.000% QD2 LEU 123 - HN LYS+ 111 15.20 +/- 0.67 0.020% * 0.3791% (0.34 0.02 0.02) = 0.000% HG LEU 31 - HN LYS+ 111 20.93 +/- 0.49 0.003% * 0.3791% (0.34 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.09 A, kept. Peak 675 (3.46, 8.49, 124.18 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 5.72, residual support = 235.3: O HA LYS+ 112 - HN LYS+ 112 2.78 +/- 0.04 99.992% * 99.5199% (0.87 5.72 235.31) = 100.000% kept HB THR 46 - HN LYS+ 112 14.34 +/- 1.02 0.006% * 0.1368% (0.34 0.02 0.02) = 0.000% HB2 HIS 122 - HN LYS+ 112 17.12 +/- 0.44 0.002% * 0.2433% (0.61 0.02 0.02) = 0.000% HB2 HIS 22 - HN LYS+ 112 28.06 +/- 0.92 0.000% * 0.1000% (0.25 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 676 (2.02, 8.49, 124.18 ppm): 14 chemical-shift based assignments, quality = 0.867, support = 7.08, residual support = 26.6: HB2 LYS+ 111 - HN LYS+ 112 3.87 +/- 0.15 90.479% * 97.8581% (0.87 7.08 26.58) = 99.990% kept QB GLU- 114 - HN LYS+ 112 5.87 +/- 0.57 8.848% * 0.0886% (0.28 0.02 0.02) = 0.009% HB ILE 119 - HN LYS+ 112 10.21 +/- 0.56 0.295% * 0.1550% (0.49 0.02 0.02) = 0.001% HB VAL 108 - HN LYS+ 112 11.02 +/- 0.32 0.176% * 0.0886% (0.28 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN LYS+ 112 10.98 +/- 0.52 0.184% * 0.0709% (0.22 0.02 0.02) = 0.000% HB2 GLN 17 - HN LYS+ 112 21.61 +/- 1.18 0.003% * 0.2550% (0.80 0.02 0.02) = 0.000% HB3 PRO 68 - HN LYS+ 112 22.60 +/- 1.34 0.003% * 0.3185% (1.00 0.02 0.02) = 0.000% QB GLU- 15 - HN LYS+ 112 23.68 +/- 0.88 0.002% * 0.2550% (0.80 0.02 0.02) = 0.000% HG3 GLN 30 - HN LYS+ 112 26.69 +/- 0.82 0.001% * 0.2550% (0.80 0.02 0.02) = 0.000% HG2 PRO 68 - HN LYS+ 112 21.71 +/- 2.14 0.004% * 0.0558% (0.18 0.02 0.02) = 0.000% HB2 GLN 30 - HN LYS+ 112 24.96 +/- 0.51 0.001% * 0.1550% (0.49 0.02 0.02) = 0.000% HB ILE 19 - HN LYS+ 112 22.47 +/- 0.46 0.002% * 0.0709% (0.22 0.02 0.02) = 0.000% HB3 GLU- 100 - HN LYS+ 112 28.30 +/- 0.34 0.001% * 0.1803% (0.57 0.02 0.02) = 0.000% HB3 GLU- 25 - HN LYS+ 112 32.16 +/- 0.34 0.000% * 0.1932% (0.61 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.01 A, kept. Peak 677 (1.39, 8.49, 124.18 ppm): 13 chemical-shift based assignments, quality = 0.764, support = 5.71, residual support = 235.3: O HB2 LYS+ 112 - HN LYS+ 112 2.15 +/- 0.31 99.959% * 96.4814% (0.76 5.71 235.31) = 100.000% kept HB3 PRO 93 - HN LYS+ 112 9.04 +/- 0.69 0.034% * 0.0682% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN LYS+ 112 13.51 +/- 0.62 0.003% * 0.1659% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LYS+ 112 15.08 +/- 0.32 0.001% * 0.2859% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LYS+ 112 17.82 +/- 1.26 0.001% * 0.4080% (0.92 0.02 0.02) = 0.000% HB VAL 42 - HN LYS+ 112 17.97 +/- 0.49 0.000% * 0.4080% (0.92 0.02 0.02) = 0.000% QB LEU 98 - HN LYS+ 112 19.27 +/- 0.28 0.000% * 0.3036% (0.69 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LYS+ 112 19.02 +/- 0.80 0.000% * 0.1817% (0.41 0.02 0.02) = 0.000% HB3 LEU 73 - HN LYS+ 112 21.40 +/- 0.48 0.000% * 0.3834% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LYS+ 112 25.40 +/- 1.22 0.000% * 0.3692% (0.84 0.02 0.02) = 0.000% QB ALA 12 - HN LYS+ 112 28.22 +/- 1.68 0.000% * 0.4080% (0.92 0.02 0.02) = 0.000% HB2 LEU 80 - HN LYS+ 112 22.66 +/- 1.06 0.000% * 0.1102% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LYS+ 112 28.28 +/- 0.53 0.000% * 0.4265% (0.97 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.02 A, kept. Peak 678 (1.18, 8.49, 124.18 ppm): 6 chemical-shift based assignments, quality = 0.876, support = 5.93, residual support = 235.3: O HB3 LYS+ 112 - HN LYS+ 112 3.27 +/- 0.28 88.135% * 61.6225% (0.90 5.89 235.31) = 94.979% kept HD2 LYS+ 112 - HN LYS+ 112 5.01 +/- 0.48 7.572% * 37.8914% (0.49 6.67 235.31) = 5.018% kept QG2 VAL 107 - HN LYS+ 112 5.49 +/- 0.21 4.218% * 0.0462% (0.20 0.02 0.02) = 0.003% QG2 THR 94 - HN LYS+ 112 10.84 +/- 0.46 0.072% * 0.2024% (0.87 0.02 0.02) = 0.000% HG13 ILE 103 - HN LYS+ 112 18.93 +/- 0.56 0.003% * 0.1415% (0.61 0.02 0.02) = 0.000% HB3 LEU 71 - HN LYS+ 112 23.10 +/- 0.49 0.001% * 0.0959% (0.41 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 680 (0.38, 8.49, 124.18 ppm): 4 chemical-shift based assignments, quality = 0.341, support = 6.23, residual support = 235.3: HG2 LYS+ 112 - HN LYS+ 112 3.57 +/- 0.40 99.871% * 98.1763% (0.34 6.23 235.31) = 99.999% kept QB ALA 47 - HN LYS+ 112 13.01 +/- 0.65 0.050% * 0.7396% (0.80 0.02 0.02) = 0.000% QG1 VAL 42 - HN LYS+ 112 13.06 +/- 0.40 0.053% * 0.6345% (0.69 0.02 0.02) = 0.000% QB ALA 64 - HN LYS+ 112 14.63 +/- 0.60 0.026% * 0.4496% (0.49 0.02 0.02) = 0.000% Distance limit 4.09 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 = 5.52: QD1 ILE 56 - HN LYS+ 112 4.11 +/- 0.36 99.874% * 96.8850% (0.76 1.74 5.52) = 99.999% kept HG3 LYS+ 121 - HN LYS+ 112 14.66 +/- 0.52 0.055% * 1.4087% (0.97 0.02 0.02) = 0.001% QD2 LEU 123 - HN LYS+ 112 14.81 +/- 0.52 0.053% * 0.4979% (0.34 0.02 0.02) = 0.000% QD2 LEU 73 - HN LYS+ 112 17.87 +/- 0.99 0.016% * 0.7105% (0.49 0.02 0.02) = 0.000% HG LEU 31 - HN LYS+ 112 24.37 +/- 0.58 0.003% * 0.4979% (0.34 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 3 structures by 0.33 A, kept. Peak 682 (1.06, 8.49, 124.18 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 5.93, residual support = 235.3: HG3 LYS+ 112 - HN LYS+ 112 3.49 +/- 0.33 99.632% * 99.2167% (0.87 5.93 235.31) = 100.000% kept HG LEU 63 - HN LYS+ 112 12.22 +/- 1.28 0.073% * 0.3780% (0.98 0.02 0.02) = 0.000% QG2 VAL 108 - HN LYS+ 112 9.59 +/- 0.47 0.293% * 0.0595% (0.15 0.02 0.02) = 0.000% QG2 VAL 24 - HN LYS+ 112 23.14 +/- 0.62 0.001% * 0.3458% (0.90 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 3 structures by 0.26 A, kept. Peak 683 (3.46, 8.43, 117.70 ppm): 4 chemical-shift based assignments, quality = 0.739, support = 5.06, residual support = 14.6: O HA LYS+ 112 - HN ASP- 113 3.53 +/- 0.04 99.979% * 99.4574% (0.74 5.06 14.63) = 100.000% kept HB2 HIS 122 - HN ASP- 113 16.50 +/- 0.37 0.010% * 0.2750% (0.52 0.02 0.02) = 0.000% HB THR 46 - HN ASP- 113 16.32 +/- 0.90 0.011% * 0.1546% (0.29 0.02 0.02) = 0.000% HB2 HIS 22 - HN ASP- 113 29.85 +/- 0.83 0.000% * 0.1130% (0.21 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 684 (2.69, 8.43, 117.70 ppm): 1 chemical-shift based assignment, quality = 0.823, support = 3.19, residual support = 13.6: O QB ASP- 113 - HN ASP- 113 2.10 +/- 0.06 100.000% *100.0000% (0.82 3.19 13.58) = 100.000% kept Distance limit 3.02 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 = 19.8: QG GLU- 114 - HN ASP- 113 4.08 +/- 0.47 99.277% * 92.8831% (0.26 2.58 19.85) = 99.990% kept HB2 PRO 58 - HN ASP- 113 10.48 +/- 1.01 0.474% * 1.1365% (0.41 0.02 0.02) = 0.006% HG2 PRO 52 - HN ASP- 113 12.45 +/- 1.38 0.182% * 1.7844% (0.65 0.02 0.02) = 0.004% HG2 MET 92 - HN ASP- 113 15.39 +/- 1.65 0.064% * 0.5822% (0.21 0.02 0.02) = 0.000% HB2 GLU- 79 - HN ASP- 113 25.60 +/- 0.67 0.002% * 0.8763% (0.32 0.02 0.02) = 0.000% HG3 GLU- 25 - HN ASP- 113 34.98 +/- 0.34 0.000% * 2.1553% (0.79 0.02 0.02) = 0.000% HG3 GLU- 36 - HN ASP- 113 33.25 +/- 0.68 0.000% * 0.5822% (0.21 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.04 A, kept. Peak 686 (2.02, 8.43, 117.70 ppm): 12 chemical-shift based assignments, quality = 0.833, support = 3.62, residual support = 6.18: HB2 LYS+ 111 - HN ASP- 113 3.10 +/- 0.40 91.116% * 66.8287% (0.85 3.64 5.57) = 95.747% kept QB GLU- 114 - HN ASP- 113 4.77 +/- 0.43 8.723% * 31.0062% (0.45 3.20 19.85) = 4.253% kept HB ILE 119 - HN ASP- 113 9.42 +/- 0.47 0.155% * 0.0918% (0.21 0.02 0.02) = 0.000% HB3 PRO 68 - HN ASP- 113 22.64 +/- 1.57 0.001% * 0.3301% (0.76 0.02 0.02) = 0.000% HB2 GLN 17 - HN ASP- 113 22.90 +/- 1.10 0.001% * 0.3608% (0.84 0.02 0.02) = 0.000% HG2 PRO 68 - HN ASP- 113 21.62 +/- 2.31 0.002% * 0.1382% (0.32 0.02 0.02) = 0.000% QB GLU- 15 - HN ASP- 113 24.27 +/- 0.85 0.001% * 0.3608% (0.84 0.02 0.02) = 0.000% HB ILE 19 - HN ASP- 113 23.59 +/- 0.44 0.001% * 0.1650% (0.38 0.02 0.02) = 0.000% HG3 GLN 30 - HN ASP- 113 27.72 +/- 0.80 0.000% * 0.1937% (0.45 0.02 0.02) = 0.000% HB2 GLN 30 - HN ASP- 113 25.83 +/- 0.54 0.000% * 0.0918% (0.21 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ASP- 113 27.69 +/- 0.31 0.000% * 0.1136% (0.26 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ASP- 113 33.40 +/- 0.29 0.000% * 0.3193% (0.74 0.02 0.02) = 0.000% Distance limit 4.40 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 = 5.01, residual support = 14.6: HB2 LYS+ 112 - HN ASP- 113 3.36 +/- 0.11 99.828% * 96.0067% (0.65 5.01 14.63) = 100.000% kept HD3 LYS+ 121 - HN ASP- 113 12.11 +/- 0.88 0.052% * 0.1883% (0.32 0.02 0.02) = 0.000% HB3 PRO 93 - HN ASP- 113 10.98 +/- 0.66 0.088% * 0.0774% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ASP- 113 14.52 +/- 0.39 0.016% * 0.3245% (0.55 0.02 0.02) = 0.000% HB VAL 42 - HN ASP- 113 18.31 +/- 0.42 0.004% * 0.4630% (0.79 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN ASP- 113 18.74 +/- 1.21 0.004% * 0.4630% (0.79 0.02 0.02) = 0.000% QB LEU 98 - HN ASP- 113 19.04 +/- 0.24 0.003% * 0.3446% (0.59 0.02 0.02) = 0.000% HB3 LEU 73 - HN ASP- 113 22.54 +/- 0.45 0.001% * 0.4351% (0.74 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ASP- 113 20.68 +/- 0.74 0.002% * 0.2062% (0.35 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ASP- 113 24.51 +/- 1.37 0.001% * 0.4190% (0.71 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN ASP- 113 28.79 +/- 0.57 0.000% * 0.4841% (0.82 0.02 0.02) = 0.000% QB ALA 12 - HN ASP- 113 28.96 +/- 1.65 0.000% * 0.4630% (0.79 0.02 0.02) = 0.000% HB2 LEU 80 - HN ASP- 113 24.22 +/- 1.01 0.001% * 0.1251% (0.21 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.03 A, kept. Peak 688 (1.18, 8.43, 117.70 ppm): 6 chemical-shift based assignments, quality = 0.749, support = 4.58, residual support = 14.6: HB3 LYS+ 112 - HN ASP- 113 3.69 +/- 0.37 87.278% * 58.6138% (0.76 4.53 14.63) = 95.684% kept HD2 LYS+ 112 - HN ASP- 113 6.09 +/- 0.42 5.648% * 40.7852% (0.41 5.81 14.63) = 4.308% kept QG2 VAL 107 - HN ASP- 113 5.74 +/- 0.21 6.962% * 0.0571% (0.17 0.02 0.02) = 0.007% QG2 THR 94 - HN ASP- 113 11.43 +/- 0.46 0.106% * 0.2503% (0.74 0.02 0.02) = 0.000% HG13 ILE 103 - HN ASP- 113 18.60 +/- 0.54 0.006% * 0.1750% (0.52 0.02 0.02) = 0.000% HB3 LEU 71 - HN ASP- 113 23.42 +/- 0.47 0.001% * 0.1186% (0.35 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.09 A, kept. Peak 689 (4.37, 8.16, 121.97 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 3.19, residual support = 19.9: O HA ASP- 113 - HN GLU- 114 3.62 +/- 0.03 99.161% * 97.9702% (1.00 3.19 19.85) = 99.997% kept HA ILE 56 - HN GLU- 114 8.67 +/- 0.57 0.565% * 0.3729% (0.61 0.02 0.02) = 0.002% HA PHE 59 - HN GLU- 114 9.84 +/- 0.46 0.253% * 0.3729% (0.61 0.02 0.02) = 0.001% HA LEU 123 - HN GLU- 114 16.12 +/- 0.33 0.013% * 0.2992% (0.49 0.02 0.02) = 0.000% HA LYS+ 99 - HN GLU- 114 20.20 +/- 0.48 0.003% * 0.4923% (0.80 0.02 0.02) = 0.000% HA TRP 87 - HN GLU- 114 20.05 +/- 0.58 0.003% * 0.0949% (0.15 0.02 0.02) = 0.000% HA ASN 35 - HN GLU- 114 26.45 +/- 0.51 0.001% * 0.3977% (0.65 0.02 0.02) = 0.000% Distance limit 4.35 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 2.54 +/- 0.23 99.991% * 99.8558% (0.97 3.19 19.85) = 100.000% kept HB2 ASP- 62 - HN GLU- 114 12.48 +/- 0.58 0.009% * 0.1442% (0.22 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 691 (2.32, 8.16, 121.97 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 4.44, residual support = 38.2: QG GLU- 114 - HN GLU- 114 2.22 +/- 0.49 99.991% * 97.7451% (0.84 4.44 38.25) = 100.000% kept HG2 PRO 52 - HN GLU- 114 12.83 +/- 1.26 0.005% * 0.5173% (0.98 0.02 0.02) = 0.000% HG2 MET 92 - HN GLU- 114 14.97 +/- 1.41 0.003% * 0.4033% (0.76 0.02 0.02) = 0.000% HB2 GLU- 79 - HN GLU- 114 24.96 +/- 0.72 0.000% * 0.4733% (0.90 0.02 0.02) = 0.000% HG3 GLU- 36 - HN GLU- 114 31.38 +/- 0.69 0.000% * 0.4033% (0.76 0.02 0.02) = 0.000% HG3 GLU- 25 - HN GLU- 114 33.39 +/- 0.37 0.000% * 0.4578% (0.87 0.02 0.02) = 0.000% Distance limit 3.49 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 = 0.866, support = 3.09, residual support = 20.4: O QB GLU- 114 - HN GLU- 114 2.48 +/- 0.28 43.269% * 56.2040% (0.84 3.64 38.25) = 50.587% kept HB2 LYS+ 111 - HN GLU- 114 2.40 +/- 0.48 56.731% * 41.8725% (0.90 2.52 2.08) = 49.413% kept HG2 PRO 68 - HN GLU- 114 20.72 +/- 2.41 0.000% * 0.2541% (0.69 0.02 0.02) = 0.000% HB2 GLN 17 - HN GLU- 114 22.45 +/- 1.00 0.000% * 0.3500% (0.95 0.02 0.02) = 0.000% HB3 PRO 68 - HN GLU- 114 21.75 +/- 1.62 0.000% * 0.2244% (0.61 0.02 0.02) = 0.000% HB ILE 19 - HN GLU- 114 22.49 +/- 0.41 0.000% * 0.2827% (0.76 0.02 0.02) = 0.000% QB GLU- 15 - HN GLU- 114 23.42 +/- 0.79 0.000% * 0.3500% (0.95 0.02 0.02) = 0.000% HB3 GLU- 25 - HN GLU- 114 31.91 +/- 0.33 0.000% * 0.3700% (1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HN GLU- 114 26.30 +/- 0.84 0.000% * 0.0923% (0.25 0.02 0.02) = 0.000% Distance limit 2.88 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 = 0.542, residual support = 2.08: HB3 LYS+ 111 - HN GLU- 114 3.24 +/- 0.25 99.719% * 83.4334% (0.92 0.54 2.08) = 99.993% kept HB3 LYS+ 121 - HN GLU- 114 10.94 +/- 0.59 0.083% * 3.2698% (0.98 0.02 0.02) = 0.003% HD2 LYS+ 121 - HN GLU- 114 10.11 +/- 1.32 0.170% * 1.3714% (0.41 0.02 0.02) = 0.003% QD LYS+ 66 - HN GLU- 114 14.90 +/- 0.86 0.012% * 2.6711% (0.80 0.02 0.02) = 0.000% HG LEU 104 - HN GLU- 114 16.83 +/- 0.56 0.006% * 3.2698% (0.98 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN GLU- 114 16.83 +/- 0.94 0.006% * 2.9917% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN GLU- 114 18.39 +/- 0.89 0.003% * 1.1379% (0.34 0.02 0.02) = 0.000% QG2 THR 26 - HN GLU- 114 23.25 +/- 0.48 0.001% * 0.9275% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN GLU- 114 26.74 +/- 1.30 0.000% * 0.9275% (0.28 0.02 0.02) = 0.000% Distance limit 4.02 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 = 0.521, support = 1.47, residual support = 5.35: QG2 VAL 107 - HN GLU- 114 4.30 +/- 0.22 93.637% * 74.1381% (0.53 1.47 5.43) = 98.525% kept HD3 LYS+ 112 - HN GLU- 114 7.18 +/- 0.65 5.259% * 19.4749% (0.15 1.32 0.02) = 1.454% kept HG13 ILE 119 - HN GLU- 114 9.78 +/- 0.91 0.845% * 1.3930% (0.73 0.02 0.02) = 0.017% HG2 LYS+ 121 - HN GLU- 114 12.04 +/- 0.72 0.211% * 1.4661% (0.76 0.02 0.02) = 0.004% QB ALA 20 - HN GLU- 114 19.71 +/- 0.60 0.011% * 1.9141% (1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HN GLU- 114 16.17 +/- 0.63 0.034% * 0.2960% (0.15 0.02 0.02) = 0.000% HB3 LEU 31 - HN GLU- 114 23.59 +/- 0.66 0.004% * 1.3177% (0.69 0.02 0.02) = 0.000% Distance limit 4.62 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 2.87 +/- 0.34 99.984% * 96.9912% (0.57 3.86 14.95) = 100.000% kept HA GLN 30 - HN GLY 101 13.84 +/- 1.18 0.013% * 0.5381% (0.61 0.02 0.02) = 0.000% HA VAL 83 - HN GLY 101 17.76 +/- 0.69 0.002% * 0.5381% (0.61 0.02 0.02) = 0.000% HB2 CYS 53 - HN GLY 101 26.06 +/- 1.26 0.000% * 0.8562% (0.97 0.02 0.02) = 0.000% HD2 PRO 58 - HN GLY 101 25.29 +/- 1.09 0.000% * 0.6094% (0.69 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLY 101 29.26 +/- 0.75 0.000% * 0.4668% (0.53 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 696 (3.54, 8.85, 104.25 ppm): 3 chemical-shift based assignments, quality = 0.526, support = 2.86, residual support = 15.4: O HA2 GLY 101 - HN GLY 101 2.91 +/- 0.04 99.997% * 99.4114% (0.53 2.86 15.44) = 100.000% kept HB2 TRP 27 - HN GLY 101 17.21 +/- 0.92 0.003% * 0.2943% (0.22 0.02 0.02) = 0.000% HD2 PRO 93 - HN GLY 101 23.90 +/- 0.55 0.000% * 0.2943% (0.22 0.02 0.02) = 0.000% Distance limit 3.48 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 2.26 +/- 0.10 99.997% * 98.1593% (0.57 6.39 75.94) = 100.000% kept HA GLN 30 - HN GLU- 100 13.12 +/- 0.59 0.003% * 0.3292% (0.61 0.02 0.02) = 0.000% HA VAL 83 - HN GLU- 100 19.17 +/- 0.43 0.000% * 0.3292% (0.61 0.02 0.02) = 0.000% HD2 PRO 58 - HN GLU- 100 24.53 +/- 0.86 0.000% * 0.3728% (0.69 0.02 0.02) = 0.000% HB2 CYS 53 - HN GLU- 100 26.02 +/- 0.96 0.000% * 0.5238% (0.97 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLU- 100 29.60 +/- 0.28 0.000% * 0.2856% (0.53 0.02 0.02) = 0.000% Distance limit 3.17 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 2.47 +/- 0.17 99.981% * 97.4576% (0.69 4.33 75.94) = 100.000% kept QB GLN 32 - HN GLU- 100 10.94 +/- 0.56 0.016% * 0.6418% (0.98 0.02 0.02) = 0.000% HB2 PRO 68 - HN GLU- 100 14.95 +/- 1.39 0.002% * 0.6418% (0.98 0.02 0.02) = 0.000% HB VAL 24 - HN GLU- 100 21.43 +/- 0.50 0.000% * 0.6194% (0.95 0.02 0.02) = 0.000% HB2 GLU- 14 - HN GLU- 100 20.18 +/- 2.10 0.000% * 0.1458% (0.22 0.02 0.02) = 0.000% HG2 PRO 58 - HN GLU- 100 23.56 +/- 0.83 0.000% * 0.1820% (0.28 0.02 0.02) = 0.000% HG2 MET 11 - HN GLU- 100 26.40 +/- 3.52 0.000% * 0.1296% (0.20 0.02 0.02) = 0.000% HG3 PRO 52 - HN GLU- 100 27.90 +/- 0.76 0.000% * 0.1820% (0.28 0.02 0.02) = 0.000% Distance limit 4.03 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 4.38 +/- 0.10 99.775% * 99.1246% (0.73 5.61 40.41) = 99.999% kept HB VAL 43 - HN GLU- 100 12.26 +/- 0.44 0.215% * 0.4068% (0.84 0.02 0.02) = 0.001% QD LYS+ 81 - HN GLU- 100 25.37 +/- 0.54 0.003% * 0.3722% (0.76 0.02 0.02) = 0.000% HB ILE 89 - HN GLU- 100 21.59 +/- 0.51 0.007% * 0.0964% (0.20 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.08 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 3.20 +/- 0.23 99.021% * 98.3955% (0.90 6.39 40.41) = 99.997% kept HG2 LYS+ 38 - HN GLU- 100 7.17 +/- 0.49 0.880% * 0.3314% (0.97 0.02 0.02) = 0.003% HB2 LEU 31 - HN GLU- 100 10.85 +/- 0.64 0.078% * 0.1944% (0.57 0.02 0.02) = 0.000% HB2 LEU 63 - HN GLU- 100 15.68 +/- 0.80 0.009% * 0.1060% (0.31 0.02 0.02) = 0.000% QB ALA 88 - HN GLU- 100 19.85 +/- 0.43 0.002% * 0.3248% (0.95 0.02 0.02) = 0.000% QG2 THR 77 - HN GLU- 100 18.74 +/- 0.40 0.003% * 0.2083% (0.61 0.02 0.02) = 0.000% HB3 ASP- 44 - HN GLU- 100 16.65 +/- 0.57 0.006% * 0.0764% (0.22 0.02 0.02) = 0.000% HB3 LEU 80 - HN GLU- 100 20.93 +/- 0.51 0.001% * 0.1412% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN GLU- 100 24.18 +/- 0.47 0.001% * 0.2221% (0.65 0.02 0.02) = 0.000% Distance limit 4.07 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 = 4.75, residual support = 174.5: O HB2 LYS+ 99 - HN LYS+ 99 2.95 +/- 0.15 99.889% * 98.8562% (0.99 4.75 174.51) = 100.000% kept HB VAL 43 - HN LYS+ 99 10.36 +/- 0.39 0.058% * 0.3976% (0.95 0.02 0.02) = 0.000% HB VAL 43 - HN GLN 30 11.03 +/- 0.38 0.039% * 0.0261% (0.06 0.02 0.02) = 0.000% HB3 GLN 17 - HN LYS+ 99 20.91 +/- 0.88 0.001% * 0.2380% (0.57 0.02 0.02) = 0.000% QD LYS+ 81 - HN LYS+ 99 24.13 +/- 0.70 0.000% * 0.4120% (0.98 0.02 0.02) = 0.000% HB3 GLN 17 - HN GLN 30 15.23 +/- 1.41 0.006% * 0.0156% (0.04 0.02 0.02) = 0.000% QD LYS+ 81 - HN GLN 30 16.57 +/- 0.51 0.003% * 0.0271% (0.06 0.02 0.02) = 0.000% HB2 LYS+ 99 - HN GLN 30 17.04 +/- 0.56 0.003% * 0.0274% (0.07 0.02 0.02) = 0.000% Distance limit 3.33 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 = 3.6, residual support = 15.7: QB LEU 98 - HN LYS+ 99 2.97 +/- 0.08 98.892% * 93.1418% (0.57 3.60 15.71) = 99.999% kept HD3 LYS+ 121 - HN LYS+ 99 11.29 +/- 1.91 0.057% * 0.7939% (0.87 0.02 0.02) = 0.000% HG12 ILE 19 - HN GLN 30 8.93 +/- 0.97 0.175% * 0.0539% (0.06 0.02 14.19) = 0.000% HB3 LEU 67 - HN LYS+ 99 14.03 +/- 2.53 0.014% * 0.4103% (0.45 0.02 0.02) = 0.000% HG LEU 73 - HN GLN 30 6.99 +/- 0.30 0.614% * 0.0093% (0.01 0.02 4.99) = 0.000% HG LEU 80 - HN GLN 30 9.52 +/- 0.63 0.098% * 0.0481% (0.05 0.02 0.02) = 0.000% HG LEU 73 - HN LYS+ 99 12.40 +/- 0.54 0.019% * 0.1412% (0.15 0.02 0.02) = 0.000% HB2 LEU 80 - HN GLN 30 11.12 +/- 0.40 0.038% * 0.0580% (0.06 0.02 0.02) = 0.000% HG12 ILE 19 - HN LYS+ 99 18.20 +/- 0.74 0.002% * 0.8208% (0.90 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN GLN 30 11.51 +/- 0.45 0.030% * 0.0502% (0.05 0.02 0.02) = 0.000% QB ALA 110 - HN LYS+ 99 18.25 +/- 0.34 0.002% * 0.7645% (0.84 0.02 0.02) = 0.000% QB ALA 61 - HN LYS+ 99 17.53 +/- 0.47 0.002% * 0.5551% (0.61 0.02 0.02) = 0.000% QB LEU 98 - HN GLN 30 11.31 +/- 0.56 0.034% * 0.0340% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LYS+ 99 19.00 +/- 0.33 0.001% * 0.7645% (0.84 0.02 0.02) = 0.000% QG LYS+ 66 - HN LYS+ 99 16.18 +/- 0.43 0.004% * 0.2545% (0.28 0.02 0.02) = 0.000% HB2 LEU 80 - HN LYS+ 99 19.95 +/- 0.40 0.001% * 0.8833% (0.97 0.02 0.02) = 0.000% HG LEU 80 - HN LYS+ 99 19.47 +/- 1.08 0.001% * 0.7329% (0.80 0.02 0.02) = 0.000% QB ALA 12 - HN LYS+ 99 22.62 +/- 1.66 0.001% * 0.2825% (0.31 0.02 0.02) = 0.000% QB ALA 61 - HN GLN 30 16.37 +/- 0.74 0.004% * 0.0365% (0.04 0.02 0.02) = 0.000% QB ALA 12 - HN GLN 30 16.54 +/- 1.97 0.005% * 0.0186% (0.02 0.02 0.02) = 0.000% HB3 LEU 67 - HN GLN 30 17.05 +/- 0.91 0.003% * 0.0270% (0.03 0.02 0.02) = 0.000% QB ALA 110 - HN GLN 30 19.97 +/- 0.42 0.001% * 0.0502% (0.05 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN GLN 30 22.59 +/- 2.43 0.001% * 0.0522% (0.06 0.02 0.02) = 0.000% QG LYS+ 66 - HN GLN 30 19.70 +/- 0.67 0.001% * 0.0167% (0.02 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 704 (0.72, 8.33, 118.17 ppm): 10 chemical-shift based assignments, quality = 0.784, support = 3.11, residual support = 18.3: QD2 LEU 104 - HN LYS+ 99 3.03 +/- 0.46 85.280% * 46.3064% (0.80 2.96 18.75) = 85.037% kept QD1 LEU 98 - HN LYS+ 99 4.33 +/- 0.22 13.070% * 53.1643% (0.69 3.96 15.71) = 14.963% kept QD1 ILE 19 - HN GLN 30 6.20 +/- 0.56 1.555% * 0.0166% (0.04 0.02 14.19) = 0.001% QD1 ILE 19 - HN LYS+ 99 15.73 +/- 0.37 0.005% * 0.2530% (0.65 0.02 0.02) = 0.000% QD1 LEU 98 - HN GLN 30 11.34 +/- 0.62 0.037% * 0.0177% (0.05 0.02 0.02) = 0.000% QG2 VAL 18 - HN LYS+ 99 15.27 +/- 0.33 0.006% * 0.0871% (0.22 0.02 0.02) = 0.000% QG2 THR 46 - HN LYS+ 99 17.75 +/- 0.53 0.002% * 0.1207% (0.31 0.02 0.02) = 0.000% QG2 VAL 18 - HN GLN 30 12.08 +/- 0.46 0.024% * 0.0057% (0.01 0.02 0.02) = 0.000% QG2 THR 46 - HN GLN 30 12.98 +/- 0.38 0.016% * 0.0079% (0.02 0.02 0.02) = 0.000% QD2 LEU 104 - HN GLN 30 15.88 +/- 0.42 0.005% * 0.0206% (0.05 0.02 0.02) = 0.000% Distance limit 3.71 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 = 0.841, support = 4.05, residual support = 18.3: QD1 LEU 104 - HN LYS+ 99 3.89 +/- 0.44 52.287% * 93.7904% (0.87 4.11 18.75) = 96.678% kept QD1 LEU 73 - HN GLN 30 4.03 +/- 0.22 45.089% * 3.7327% (0.06 2.49 4.99) = 3.318% kept QD1 LEU 63 - HN LYS+ 99 10.62 +/- 0.53 0.135% * 0.4569% (0.87 0.02 0.02) = 0.001% QD1 LEU 73 - HN LYS+ 99 10.87 +/- 0.66 0.126% * 0.4569% (0.87 0.02 0.02) = 0.001% QD2 LEU 80 - HN GLN 30 7.39 +/- 0.33 1.206% * 0.0343% (0.07 0.02 0.02) = 0.001% QD2 LEU 63 - HN LYS+ 99 10.49 +/- 0.69 0.153% * 0.1464% (0.28 0.02 0.02) = 0.000% QG1 VAL 83 - HN GLN 30 7.72 +/- 0.26 0.903% * 0.0142% (0.03 0.02 0.02) = 0.000% QD2 LEU 115 - HN LYS+ 99 15.65 +/- 0.65 0.013% * 0.5255% (1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HN LYS+ 99 16.58 +/- 0.61 0.009% * 0.5220% (0.99 0.02 0.02) = 0.000% QG1 VAL 83 - HN LYS+ 99 14.35 +/- 0.52 0.022% * 0.2165% (0.41 0.02 0.02) = 0.000% QD1 LEU 63 - HN GLN 30 14.05 +/- 0.56 0.025% * 0.0300% (0.06 0.02 0.02) = 0.000% QD1 LEU 104 - HN GLN 30 15.66 +/- 0.51 0.012% * 0.0300% (0.06 0.02 0.02) = 0.000% QD2 LEU 63 - HN GLN 30 15.16 +/- 0.85 0.017% * 0.0096% (0.02 0.02 0.02) = 0.000% QD2 LEU 115 - HN GLN 30 20.13 +/- 0.86 0.003% * 0.0345% (0.07 0.02 0.02) = 0.000% Distance limit 4.05 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 = 4.07, residual support = 11.0: HB3 PHE 97 - HN LEU 98 3.76 +/- 0.08 99.490% * 97.5705% (0.65 4.07 11.01) = 99.997% kept HB2 GLU- 100 - HN LEU 98 9.46 +/- 0.37 0.407% * 0.6640% (0.90 0.02 0.02) = 0.003% QG GLN 32 - HN LEU 98 12.49 +/- 0.44 0.076% * 0.3895% (0.53 0.02 0.02) = 0.000% HB2 GLN 116 - HN LEU 98 17.33 +/- 0.33 0.011% * 0.5928% (0.80 0.02 0.02) = 0.000% QG GLU- 79 - HN LEU 98 18.91 +/- 0.37 0.006% * 0.6184% (0.84 0.02 0.02) = 0.000% HB2 PRO 58 - HN LEU 98 17.84 +/- 0.72 0.009% * 0.1648% (0.22 0.02 0.02) = 0.000% Distance limit 4.36 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 = 0.651, support = 5.24, residual support = 30.5: HB VAL 41 - HN LEU 98 3.38 +/- 0.63 90.563% * 68.0603% (0.65 5.34 30.66) = 97.148% kept HG12 ILE 103 - HN LEU 98 5.79 +/- 0.51 6.076% * 29.6941% (0.80 1.88 23.46) = 2.844% kept HB ILE 103 - HN LEU 98 7.46 +/- 0.22 1.017% * 0.2073% (0.53 0.02 23.46) = 0.003% HB3 ASP- 105 - HN LEU 98 7.34 +/- 0.29 1.145% * 0.1767% (0.45 0.02 1.52) = 0.003% QB LYS+ 106 - HN LEU 98 7.58 +/- 0.50 0.962% * 0.0780% (0.20 0.02 0.02) = 0.001% QB LYS+ 33 - HN LEU 98 10.96 +/- 0.45 0.109% * 0.1344% (0.34 0.02 0.02) = 0.000% HG LEU 123 - HN LEU 98 13.60 +/- 0.71 0.028% * 0.3863% (0.98 0.02 0.02) = 0.000% QB LYS+ 66 - HN LEU 98 12.17 +/- 0.34 0.056% * 0.1767% (0.45 0.02 0.02) = 0.000% HG3 PRO 68 - HN LEU 98 14.04 +/- 2.12 0.031% * 0.2231% (0.57 0.02 0.02) = 0.000% HB3 PRO 52 - HN LEU 98 20.68 +/- 0.99 0.002% * 0.3863% (0.98 0.02 0.02) = 0.000% HG2 PRO 93 - HN LEU 98 17.35 +/- 0.28 0.006% * 0.0877% (0.22 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LEU 98 23.20 +/- 1.04 0.001% * 0.1918% (0.49 0.02 0.02) = 0.000% QB LYS+ 81 - HN LEU 98 19.79 +/- 0.30 0.003% * 0.0877% (0.22 0.02 0.02) = 0.000% HB3 GLN 90 - HN LEU 98 21.76 +/- 0.73 0.002% * 0.1096% (0.28 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 1 structures by 0.03 A, kept. Peak 709 (1.41, 9.69, 125.68 ppm): 13 chemical-shift based assignments, quality = 0.835, support = 5.04, residual support = 81.0: O QB LEU 98 - HN LEU 98 2.93 +/- 0.13 96.514% * 97.0455% (0.84 5.04 81.02) = 99.996% kept HB VAL 42 - HN LEU 98 5.24 +/- 0.38 3.226% * 0.0807% (0.18 0.02 0.82) = 0.003% HD3 LYS+ 121 - HN LEU 98 10.15 +/- 2.32 0.157% * 0.4598% (1.00 0.02 0.02) = 0.001% HB3 LEU 67 - HN LEU 98 11.52 +/- 2.35 0.048% * 0.1026% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LEU 98 14.73 +/- 0.32 0.006% * 0.4568% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LEU 98 12.26 +/- 0.52 0.019% * 0.1026% (0.22 0.02 0.02) = 0.000% HG12 ILE 19 - HN LEU 98 14.74 +/- 0.63 0.006% * 0.2981% (0.65 0.02 0.02) = 0.000% HB2 LEU 80 - HN LEU 98 16.51 +/- 0.37 0.003% * 0.4517% (0.98 0.02 0.02) = 0.000% QB ALA 110 - HN LEU 98 15.22 +/- 0.34 0.005% * 0.2609% (0.57 0.02 0.02) = 0.000% QB ALA 61 - HN LEU 98 14.14 +/- 0.49 0.008% * 0.1572% (0.34 0.02 0.02) = 0.000% HG LEU 80 - HN LEU 98 16.13 +/- 1.05 0.004% * 0.2425% (0.53 0.02 0.02) = 0.000% QB ALA 12 - HN LEU 98 20.70 +/- 1.38 0.001% * 0.2609% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LEU 98 17.43 +/- 0.65 0.002% * 0.0807% (0.18 0.02 0.02) = 0.000% Distance limit 3.46 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 = 4.44, residual support = 9.19: QD2 LEU 40 - HN LEU 98 3.23 +/- 0.37 93.764% * 98.2668% (0.97 4.44 9.19) = 99.980% kept QG2 ILE 103 - HN LEU 98 5.76 +/- 0.33 3.633% * 0.3978% (0.87 0.02 23.46) = 0.016% QD1 LEU 67 - HN LEU 98 9.01 +/- 1.78 0.439% * 0.4338% (0.95 0.02 0.02) = 0.002% QD1 ILE 103 - HN LEU 98 6.42 +/- 0.32 1.831% * 0.0907% (0.20 0.02 23.46) = 0.002% QD2 LEU 71 - HN LEU 98 8.69 +/- 0.27 0.293% * 0.1275% (0.28 0.02 0.02) = 0.000% HB VAL 75 - HN LEU 98 12.70 +/- 0.61 0.031% * 0.3330% (0.73 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN LEU 98 15.51 +/- 0.48 0.009% * 0.3504% (0.76 0.02 0.02) = 0.000% Distance limit 4.06 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 = 0.362, support = 4.66, residual support = 78.0: QD1 LEU 98 - HN LEU 98 2.83 +/- 0.42 80.057% * 59.6904% (0.38 4.80 81.02) = 94.746% kept QG1 VAL 41 - HN LEU 98 3.94 +/- 0.18 13.361% * 14.6382% (0.15 2.86 30.66) = 3.878% kept QG1 VAL 43 - HN LEU 98 4.57 +/- 0.27 5.113% * 9.3794% (0.28 1.02 0.49) = 0.951% QD2 LEU 104 - HN LEU 98 5.65 +/- 0.25 1.435% * 14.9561% (0.99 0.46 6.74) = 0.426% QD1 ILE 19 - HN LEU 98 12.94 +/- 0.32 0.010% * 0.6116% (0.92 0.02 0.02) = 0.000% QG2 VAL 18 - HN LEU 98 11.76 +/- 0.32 0.018% * 0.3225% (0.49 0.02 0.02) = 0.000% QG2 THR 46 - HN LEU 98 14.17 +/- 0.53 0.006% * 0.4018% (0.61 0.02 0.02) = 0.000% Distance limit 4.01 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 = 0.219, support = 4.48, residual support = 53.9: QD2 LEU 98 - HN LEU 98 3.94 +/- 0.10 53.859% * 30.5056% (0.15 4.68 81.02) = 48.354% kept QG2 VAL 41 - HN LEU 98 4.46 +/- 0.46 29.394% * 54.3839% (0.28 4.63 30.66) = 47.045% kept QD1 LEU 104 - HN LEU 98 5.20 +/- 0.57 12.976% * 11.8352% (0.31 0.91 6.74) = 4.520% kept QD1 LEU 63 - HN LEU 98 7.39 +/- 0.53 1.493% * 0.7579% (0.90 0.02 0.02) = 0.033% QD2 LEU 63 - HN LEU 98 7.74 +/- 0.74 1.297% * 0.7059% (0.84 0.02 0.02) = 0.027% QD1 LEU 73 - HN LEU 98 8.07 +/- 0.68 0.875% * 0.7579% (0.90 0.02 0.02) = 0.020% QD2 LEU 115 - HN LEU 98 12.99 +/- 0.76 0.049% * 0.4785% (0.57 0.02 0.02) = 0.001% QD2 LEU 80 - HN LEU 98 13.89 +/- 0.57 0.030% * 0.4446% (0.53 0.02 0.02) = 0.000% QD1 LEU 80 - HN LEU 98 14.50 +/- 0.98 0.026% * 0.1304% (0.15 0.02 0.02) = 0.000% Distance limit 3.94 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 2.45 +/- 0.28 98.590% * 98.7260% (0.95 4.84 62.61) = 99.997% kept QE LYS+ 106 - HN PHE 97 5.66 +/- 0.72 1.332% * 0.2268% (0.53 0.02 10.40) = 0.003% QE LYS+ 99 - HN PHE 97 9.39 +/- 0.49 0.039% * 0.2615% (0.61 0.02 0.02) = 0.000% QE LYS+ 102 - HN PHE 97 10.14 +/- 0.55 0.027% * 0.0755% (0.18 0.02 0.02) = 0.000% HB3 PHE 60 - HN PHE 97 12.50 +/- 1.26 0.009% * 0.1471% (0.34 0.02 0.02) = 0.000% HB3 TRP 27 - HN PHE 97 15.14 +/- 0.40 0.002% * 0.4161% (0.97 0.02 0.02) = 0.000% QE LYS+ 38 - HN PHE 97 17.02 +/- 0.66 0.001% * 0.1471% (0.34 0.02 0.02) = 0.000% Distance limit 3.52 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 = 45.9: HG2 MET 96 - HN PHE 97 3.18 +/- 0.61 99.978% * 99.4690% (0.73 5.60 45.86) = 100.000% kept HB2 ASP- 62 - HN PHE 97 14.73 +/- 0.79 0.017% * 0.1221% (0.25 0.02 0.02) = 0.000% HB2 PRO 52 - HN PHE 97 17.89 +/- 0.67 0.005% * 0.4090% (0.84 0.02 0.02) = 0.000% Distance limit 4.64 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 3.50 +/- 0.20 98.109% * 96.5082% (0.34 5.19 62.61) = 99.994% kept HB VAL 107 - HN PHE 97 6.87 +/- 0.30 1.808% * 0.3030% (0.28 0.02 2.48) = 0.006% HB2 GLU- 100 - HN PHE 97 12.72 +/- 0.56 0.047% * 0.6609% (0.61 0.02 0.02) = 0.000% QG GLN 32 - HN PHE 97 15.50 +/- 0.55 0.014% * 0.9102% (0.84 0.02 0.02) = 0.000% HB2 GLN 116 - HN PHE 97 14.71 +/- 0.37 0.018% * 0.5304% (0.49 0.02 0.02) = 0.000% QG GLU- 79 - HN PHE 97 18.83 +/- 0.44 0.004% * 1.0873% (1.00 0.02 0.02) = 0.000% Distance limit 4.10 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 = 0.501, support = 5.32, residual support = 49.2: HB2 MET 96 - HN PHE 97 4.06 +/- 0.08 81.400% * 35.2411% (0.31 6.07 45.86) = 71.318% kept HB2 ASP- 105 - HN PHE 97 5.27 +/- 0.31 18.223% * 63.3068% (0.98 3.44 57.56) = 28.680% kept HG12 ILE 119 - HN PHE 97 10.96 +/- 0.77 0.233% * 0.1546% (0.41 0.02 0.02) = 0.001% HG2 GLU- 100 - HN PHE 97 12.81 +/- 0.67 0.088% * 0.2873% (0.76 0.02 0.02) = 0.001% HG3 MET 92 - HN PHE 97 16.51 +/- 0.61 0.019% * 0.3371% (0.90 0.02 0.02) = 0.000% HB3 ASP- 76 - HN PHE 97 18.41 +/- 0.39 0.010% * 0.3140% (0.84 0.02 0.02) = 0.000% HB2 GLU- 29 - HN PHE 97 18.77 +/- 0.59 0.009% * 0.3010% (0.80 0.02 0.02) = 0.000% QG GLN 90 - HN PHE 97 16.57 +/- 0.89 0.019% * 0.0580% (0.15 0.02 0.02) = 0.000% Distance limit 4.08 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 = 45.9: HB3 MET 96 - HN PHE 97 4.39 +/- 0.10 99.631% * 91.3871% (0.15 6.07 45.86) = 99.995% kept HB3 GLN 30 - HN PHE 97 13.88 +/- 0.57 0.105% * 1.4161% (0.73 0.02 0.02) = 0.002% HB2 MET 92 - HN PHE 97 14.44 +/- 0.52 0.082% * 1.6916% (0.87 0.02 0.02) = 0.002% HB ILE 56 - HN PHE 97 14.04 +/- 0.68 0.099% * 0.7319% (0.38 0.02 0.02) = 0.001% HB3 LYS+ 38 - HN PHE 97 15.56 +/- 0.37 0.051% * 1.0260% (0.53 0.02 0.02) = 0.001% HB3 PRO 58 - HN PHE 97 17.59 +/- 0.70 0.025% * 1.9115% (0.98 0.02 0.02) = 0.001% HB3 GLU- 14 - HN PHE 97 22.35 +/- 1.69 0.007% * 0.7319% (0.38 0.02 0.02) = 0.000% HG3 MET 11 - HN PHE 97 30.20 +/- 2.95 0.001% * 1.1041% (0.57 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.19 A, kept. Peak 718 (1.00, 8.40, 123.79 ppm): 6 chemical-shift based assignments, quality = 0.618, support = 1.3, residual support = 1.18: QG2 ILE 103 - HN PHE 97 3.74 +/- 0.45 92.142% * 47.7145% (0.61 1.32 1.22) = 92.585% kept QD2 LEU 40 - HN PHE 97 5.98 +/- 0.44 7.115% * 49.4154% (0.76 1.09 0.75) = 7.404% kept QD1 LEU 67 - HN PHE 97 10.47 +/- 2.02 0.376% * 0.8654% (0.73 0.02 0.02) = 0.007% HB VAL 75 - HN PHE 97 11.95 +/- 0.77 0.111% * 1.1274% (0.95 0.02 0.02) = 0.003% QD1 ILE 119 - HN PHE 97 10.54 +/- 0.43 0.230% * 0.2972% (0.25 0.02 0.02) = 0.001% HG3 LYS+ 74 - HN PHE 97 15.11 +/- 0.44 0.026% * 0.5801% (0.49 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.01 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 2.98 +/- 0.07 99.910% * 95.7142% (0.24 4.00 11.99) = 99.999% kept HB3 TRP 87 - HN MET 96 9.90 +/- 0.23 0.076% * 1.0876% (0.54 0.02 0.02) = 0.001% HG3 GLN 116 - HN MET 96 15.70 +/- 0.53 0.005% * 0.9351% (0.46 0.02 0.02) = 0.000% HG2 GLN 116 - HN MET 96 14.48 +/- 0.51 0.008% * 0.3802% (0.19 0.02 0.02) = 0.000% HG2 GLU- 25 - HN MET 96 19.63 +/- 0.29 0.001% * 1.8830% (0.93 0.02 0.02) = 0.000% Distance limit 3.97 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 2.82 +/- 0.07 99.722% * 98.0869% (0.94 4.06 115.54) = 99.999% kept HB2 ASP- 105 - HN MET 96 7.88 +/- 0.30 0.215% * 0.2170% (0.42 0.02 0.02) = 0.000% HB VAL 70 - HN MET 96 10.57 +/- 0.55 0.039% * 0.3514% (0.69 0.02 0.02) = 0.000% HB3 ASP- 76 - HN MET 96 14.41 +/- 0.43 0.006% * 0.3324% (0.65 0.02 0.02) = 0.000% QG GLN 17 - HN MET 96 14.56 +/- 0.63 0.006% * 0.3131% (0.61 0.02 0.02) = 0.000% HG2 GLU- 100 - HN MET 96 15.42 +/- 0.89 0.004% * 0.3699% (0.72 0.02 0.02) = 0.000% HG3 MET 92 - HN MET 96 13.82 +/- 0.60 0.008% * 0.0747% (0.15 0.02 0.02) = 0.000% HB2 GLU- 25 - HN MET 96 19.53 +/- 0.21 0.001% * 0.2546% (0.50 0.02 0.02) = 0.000% Distance limit 3.73 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 2.96 +/- 0.09 99.870% * 97.5401% (0.57 3.97 115.54) = 99.999% kept HB2 LEU 40 - HN MET 96 11.16 +/- 0.53 0.039% * 0.7668% (0.89 0.02 0.02) = 0.000% HB VAL 18 - HN MET 96 11.20 +/- 1.87 0.060% * 0.4265% (0.50 0.02 0.02) = 0.000% HB2 LEU 67 - HN MET 96 12.24 +/- 1.59 0.028% * 0.2254% (0.26 0.02 0.02) = 0.000% HB3 ARG+ 54 - HN MET 96 17.35 +/- 0.78 0.003% * 0.6491% (0.76 0.02 0.02) = 0.000% HB3 GLU- 14 - HN MET 96 20.14 +/- 1.80 0.001% * 0.2502% (0.29 0.02 0.02) = 0.000% HG3 MET 11 - HN MET 96 28.60 +/- 2.87 0.000% * 0.1420% (0.17 0.02 0.02) = 0.000% Distance limit 3.53 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 3.73 +/- 0.14 99.101% * 76.2797% (0.19 1.50 16.41) = 99.961% kept HB2 LEU 71 - HN MET 96 9.47 +/- 0.25 0.384% * 4.4580% (0.82 0.02 0.02) = 0.023% HG2 PRO 93 - HN MET 96 11.09 +/- 0.35 0.154% * 2.5016% (0.46 0.02 0.02) = 0.005% QB LYS+ 102 - HN MET 96 12.12 +/- 0.33 0.086% * 3.7319% (0.69 0.02 0.02) = 0.004% QB LYS+ 65 - HN MET 96 13.47 +/- 0.19 0.046% * 4.2927% (0.79 0.02 0.02) = 0.003% HB2 LYS+ 99 - HN MET 96 11.66 +/- 0.62 0.116% * 1.4289% (0.26 0.02 0.02) = 0.002% QB LYS+ 66 - HN MET 96 12.17 +/- 0.28 0.086% * 1.2815% (0.24 0.02 0.02) = 0.001% HB3 GLN 17 - HN MET 96 16.18 +/- 0.59 0.016% * 4.7442% (0.87 0.02 0.02) = 0.001% QD LYS+ 81 - HN MET 96 17.05 +/- 0.88 0.012% * 1.2815% (0.24 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.01 A, kept. Peak 723 (1.19, 9.32, 123.66 ppm): 6 chemical-shift based assignments, quality = 0.848, support = 1.32, residual support = 1.32: QG2 THR 94 - HN MET 96 4.44 +/- 0.10 98.709% * 94.7378% (0.85 1.32 1.32) = 99.988% kept HB3 LEU 71 - HN MET 96 10.83 +/- 0.36 0.490% * 1.5111% (0.89 0.02 0.02) = 0.008% HG12 ILE 89 - HN MET 96 10.63 +/- 0.62 0.588% * 0.3556% (0.21 0.02 0.02) = 0.002% HB3 LYS+ 112 - HN MET 96 15.45 +/- 0.55 0.058% * 1.3856% (0.82 0.02 0.02) = 0.001% HD2 LYS+ 112 - HN MET 96 16.39 +/- 0.62 0.041% * 1.5658% (0.93 0.02 0.02) = 0.001% HG3 LYS+ 111 - HN MET 96 13.74 +/- 0.25 0.114% * 0.4441% (0.26 0.02 0.02) = 0.001% Distance limit 4.45 A violated in 0 structures by 0.04 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 4.40 +/- 0.22 95.128% * 96.6032% (0.76 2.96 16.41) = 99.965% kept QG2 VAL 18 - HN MET 96 9.28 +/- 0.53 1.168% * 0.7874% (0.91 0.02 0.02) = 0.010% QG1 VAL 41 - HN MET 96 8.62 +/- 0.15 1.743% * 0.4949% (0.57 0.02 0.02) = 0.009% QG2 THR 46 - HN MET 96 9.56 +/- 0.56 0.955% * 0.8141% (0.94 0.02 0.02) = 0.008% QD2 LEU 104 - HN MET 96 9.79 +/- 0.20 0.814% * 0.5925% (0.69 0.02 0.02) = 0.005% QD1 ILE 19 - HN MET 96 12.47 +/- 0.34 0.192% * 0.7078% (0.82 0.02 0.02) = 0.001% Distance limit 4.52 A violated in 0 structures by 0.04 A, kept. Peak 725 (0.58, 9.32, 123.66 ppm): 9 chemical-shift based assignments, quality = 0.84, support = 1.15, residual support = 1.09: QD1 LEU 63 - HN MET 96 5.16 +/- 0.10 56.635% * 62.1625% (0.85 1.20 1.10) = 90.652% kept QD2 LEU 63 - HN MET 96 6.90 +/- 0.30 10.164% * 34.5101% (0.79 0.72 1.10) = 9.032% kept QD1 LEU 73 - HN MET 96 8.02 +/- 0.68 4.900% * 1.0346% (0.85 0.02 0.02) = 0.131% QD2 LEU 98 - HN MET 96 6.33 +/- 0.24 16.953% * 0.1780% (0.15 0.02 0.36) = 0.078% QG2 VAL 41 - HN MET 96 7.34 +/- 0.45 7.435% * 0.3207% (0.26 0.02 0.02) = 0.061% QD2 LEU 115 - HN MET 96 9.86 +/- 0.64 1.282% * 0.6531% (0.54 0.02 0.02) = 0.022% QD1 LEU 104 - HN MET 96 9.39 +/- 0.54 1.725% * 0.3561% (0.29 0.02 0.02) = 0.016% QD2 LEU 80 - HN MET 96 11.61 +/- 0.61 0.459% * 0.6069% (0.50 0.02 0.02) = 0.007% QD1 LEU 80 - HN MET 96 11.88 +/- 0.97 0.448% * 0.1780% (0.15 0.02 0.02) = 0.002% Distance limit 4.44 A violated in 7 structures by 0.57 A, kept. Peak 726 (0.10, 9.32, 123.66 ppm): 3 chemical-shift based assignments, quality = 0.606, support = 0.02, residual support = 0.02: QD1 ILE 89 - HN MET 96 7.36 +/- 0.34 42.747% * 55.1266% (0.72 0.02 0.02) = 67.790% kept QG2 VAL 83 - HN MET 96 8.22 +/- 0.41 22.122% * 35.1112% (0.46 0.02 0.02) = 22.344% kept QD2 LEU 31 - HN MET 96 7.62 +/- 0.50 35.131% * 9.7622% (0.13 0.02 0.02) = 9.866% kept Distance limit 4.31 A violated in 20 structures by 2.03 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 2.44 +/- 0.15 100.000% *100.0000% (0.87 3.87 73.54) = 100.000% kept Distance limit 3.89 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 3.60 +/- 0.10 99.949% * 99.3270% (0.98 4.20 73.54) = 100.000% kept HG2 GLN 116 - HN PHE 95 12.95 +/- 0.59 0.049% * 0.4566% (0.95 0.02 0.02) = 0.000% HG2 GLU- 25 - HN PHE 95 22.50 +/- 0.42 0.002% * 0.2164% (0.45 0.02 0.02) = 0.000% Distance limit 4.37 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 3.64 +/- 0.35 98.124% * 98.3885% (0.99 3.24 45.57) = 99.992% kept HB3 PHE 45 - HN PHE 95 7.40 +/- 0.42 1.701% * 0.4203% (0.69 0.02 1.89) = 0.007% QE LYS+ 112 - HN PHE 95 11.01 +/- 0.68 0.155% * 0.4203% (0.69 0.02 0.02) = 0.001% QG GLU- 79 - HN PHE 95 16.41 +/- 0.46 0.013% * 0.2296% (0.38 0.02 0.02) = 0.000% QG GLN 32 - HN PHE 95 19.15 +/- 0.69 0.005% * 0.4203% (0.69 0.02 0.02) = 0.000% HG2 GLU- 29 - HN PHE 95 21.73 +/- 0.73 0.002% * 0.1211% (0.20 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 730 (1.18, 9.87, 125.46 ppm): 6 chemical-shift based assignments, quality = 0.857, support = 3.98, residual support = 14.7: QG2 THR 94 - HN PHE 95 2.16 +/- 0.18 93.992% * 78.5369% (0.87 3.97 14.21) = 98.374% kept QG2 VAL 107 - HN PHE 95 3.72 +/- 0.46 5.989% * 20.3690% (0.20 4.52 45.57) = 1.626% kept HG13 ILE 103 - HN PHE 95 9.42 +/- 0.48 0.014% * 0.2764% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 112 - HN PHE 95 12.76 +/- 0.62 0.003% * 0.4086% (0.90 0.02 0.02) = 0.000% HD2 LYS+ 112 - HN PHE 95 13.94 +/- 0.72 0.001% * 0.2218% (0.49 0.02 0.02) = 0.000% HB3 LEU 71 - HN PHE 95 15.21 +/- 0.36 0.001% * 0.1873% (0.41 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 731 (3.96, 8.03, 115.19 ppm): 12 chemical-shift based assignments, quality = 0.647, support = 3.08, residual support = 25.3: O HB THR 94 - HN THR 94 2.58 +/- 0.16 99.892% * 93.8033% (0.65 3.08 25.30) = 100.000% kept HD2 PRO 52 - HN THR 94 9.07 +/- 0.40 0.059% * 0.3212% (0.34 0.02 0.02) = 0.000% QB SER 48 - HN THR 94 11.28 +/- 0.38 0.015% * 0.7197% (0.76 0.02 0.02) = 0.000% QB SER 85 - HN THR 94 12.94 +/- 0.36 0.007% * 0.9089% (0.97 0.02 0.02) = 0.000% HA2 GLY 51 - HN THR 94 12.40 +/- 0.37 0.009% * 0.4584% (0.49 0.02 0.02) = 0.000% HA ALA 88 - HN THR 94 12.08 +/- 0.39 0.010% * 0.1649% (0.18 0.02 0.02) = 0.000% QB SER 117 - HN THR 94 14.06 +/- 0.62 0.004% * 0.2348% (0.25 0.02 0.02) = 0.000% HA LYS+ 65 - HN THR 94 17.93 +/- 0.63 0.001% * 0.8694% (0.92 0.02 0.02) = 0.000% HA ALA 120 - HN THR 94 18.26 +/- 0.38 0.001% * 0.8909% (0.95 0.02 0.02) = 0.000% HA LYS+ 121 - HN THR 94 17.81 +/- 0.35 0.001% * 0.5332% (0.57 0.02 0.02) = 0.000% HA2 GLY 16 - HN THR 94 20.35 +/- 0.78 0.000% * 0.9089% (0.97 0.02 0.02) = 0.000% HA GLN 32 - HN THR 94 20.19 +/- 0.36 0.000% * 0.1864% (0.20 0.02 0.02) = 0.000% Distance limit 3.83 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 2.41 +/- 0.41 99.978% * 98.8926% (0.95 2.96 27.16) = 100.000% kept QE LYS+ 111 - HN THR 94 11.41 +/- 0.30 0.014% * 0.7071% (1.00 0.02 0.02) = 0.000% HB2 CYS 21 - HN THR 94 12.20 +/- 0.68 0.008% * 0.4003% (0.57 0.02 0.02) = 0.000% Distance limit 3.95 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 3.96 +/- 0.44 96.124% * 91.6934% (0.57 1.50 27.16) = 99.976% kept HB VAL 107 - HN THR 94 7.25 +/- 0.28 3.098% * 0.4274% (0.20 0.02 0.02) = 0.015% QE LYS+ 112 - HN THR 94 11.56 +/- 0.89 0.202% * 1.2226% (0.57 0.02 0.02) = 0.003% HG3 MET 96 - HN THR 94 10.13 +/- 0.32 0.406% * 0.6004% (0.28 0.02 1.32) = 0.003% HB3 ASP- 86 - HN THR 94 12.77 +/- 0.48 0.096% * 2.1403% (0.99 0.02 0.02) = 0.002% HB3 ASP- 62 - HN THR 94 13.94 +/- 0.82 0.068% * 1.4833% (0.69 0.02 0.02) = 0.001% HG2 GLU- 29 - HN THR 94 21.13 +/- 0.70 0.005% * 2.1403% (0.99 0.02 0.02) = 0.000% HG2 GLU- 36 - HN THR 94 24.21 +/- 1.28 0.002% * 0.2922% (0.14 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.02 A, kept. Peak 734 (2.06, 8.03, 115.19 ppm): 11 chemical-shift based assignments, quality = 0.98, support = 4.34, residual support = 15.4: O HB2 PRO 93 - HN THR 94 4.06 +/- 0.04 91.034% * 97.8114% (0.98 4.34 15.37) = 99.970% kept HB VAL 108 - HN THR 94 6.73 +/- 1.15 7.453% * 0.3161% (0.69 0.02 0.02) = 0.026% HG3 PRO 52 - HN THR 94 8.93 +/- 1.09 1.168% * 0.1892% (0.41 0.02 0.02) = 0.002% HB2 ARG+ 54 - HN THR 94 12.93 +/- 0.77 0.097% * 0.3517% (0.76 0.02 0.02) = 0.000% HG2 PRO 58 - HN THR 94 12.13 +/- 0.98 0.153% * 0.1892% (0.41 0.02 0.02) = 0.000% HB ILE 119 - HN THR 94 14.65 +/- 0.61 0.043% * 0.2063% (0.45 0.02 0.02) = 0.000% HB2 GLN 30 - HN THR 94 15.79 +/- 0.48 0.027% * 0.2063% (0.45 0.02 0.02) = 0.000% HG3 GLN 30 - HN THR 94 17.10 +/- 0.81 0.017% * 0.0911% (0.20 0.02 0.02) = 0.000% HB2 GLU- 14 - HN THR 94 22.99 +/- 2.17 0.004% * 0.2240% (0.49 0.02 0.02) = 0.000% HB3 GLU- 100 - HN THR 94 22.80 +/- 0.34 0.003% * 0.1727% (0.38 0.02 0.02) = 0.000% HG2 MET 11 - HN THR 94 31.72 +/- 2.91 0.001% * 0.2421% (0.53 0.02 0.02) = 0.000% Distance limit 4.26 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 = 0.878, support = 2.69, residual support = 14.7: O HB3 PRO 93 - HN THR 94 3.78 +/- 0.05 86.752% * 70.3594% (0.90 2.74 15.37) = 95.431% kept HB3 ASP- 44 - HN THR 94 5.45 +/- 0.59 11.602% * 25.1289% (0.49 1.80 0.02) = 4.558% kept QB ALA 84 - HN THR 94 8.14 +/- 0.40 0.909% * 0.4975% (0.87 0.02 0.02) = 0.007% HG3 LYS+ 106 - HN THR 94 11.06 +/- 0.62 0.150% * 0.4975% (0.87 0.02 0.02) = 0.001% HB3 LEU 73 - HN THR 94 12.11 +/- 0.40 0.082% * 0.3710% (0.65 0.02 0.02) = 0.000% HB VAL 42 - HN THR 94 11.96 +/- 0.38 0.088% * 0.3247% (0.57 0.02 0.02) = 0.000% HG LEU 98 - HN THR 94 12.65 +/- 0.33 0.063% * 0.4383% (0.76 0.02 0.02) = 0.000% HB2 LEU 63 - HN THR 94 11.32 +/- 0.48 0.125% * 0.2153% (0.38 0.02 0.02) = 0.000% HB3 LEU 80 - HN THR 94 11.07 +/- 0.70 0.150% * 0.1595% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN THR 94 13.48 +/- 0.63 0.044% * 0.4383% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN THR 94 17.33 +/- 1.13 0.010% * 0.3247% (0.57 0.02 0.02) = 0.000% QB ALA 124 - HN THR 94 19.97 +/- 0.45 0.004% * 0.3710% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN THR 94 20.52 +/- 0.82 0.004% * 0.3940% (0.69 0.02 0.02) = 0.000% HB2 LEU 31 - HN THR 94 16.31 +/- 0.34 0.014% * 0.1004% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN THR 94 20.10 +/- 0.79 0.004% * 0.2792% (0.49 0.02 0.02) = 0.000% QB ALA 12 - HN THR 94 24.16 +/- 1.45 0.001% * 0.1004% (0.18 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 736 (1.21, 8.03, 115.19 ppm): 7 chemical-shift based assignments, quality = 0.341, support = 3.52, residual support = 25.3: QG2 THR 94 - HN THR 94 3.68 +/- 0.10 98.728% * 94.3591% (0.34 3.52 25.30) = 99.984% kept HG12 ILE 89 - HN THR 94 8.06 +/- 0.51 1.012% * 1.2011% (0.76 0.02 5.50) = 0.013% HG3 LYS+ 111 - HN THR 94 10.75 +/- 0.47 0.168% * 1.3127% (0.84 0.02 0.02) = 0.002% HD2 LYS+ 112 - HN THR 94 14.61 +/- 0.97 0.030% * 1.1412% (0.73 0.02 0.02) = 0.000% HB3 LYS+ 112 - HN THR 94 13.99 +/- 0.75 0.036% * 0.4851% (0.31 0.02 0.02) = 0.000% HB3 LEU 71 - HN THR 94 16.46 +/- 0.52 0.013% * 1.2584% (0.80 0.02 0.02) = 0.000% HG LEU 71 - HN THR 94 16.51 +/- 0.90 0.013% * 0.2425% (0.15 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 737 (0.64, 8.03, 115.19 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 0.75, residual support = 5.5: QG2 ILE 89 - HN THR 94 4.46 +/- 0.20 99.176% * 99.1801% (0.90 0.75 5.50) = 99.993% kept QG1 VAL 83 - HN THR 94 9.94 +/- 0.39 0.824% * 0.8199% (0.28 0.02 0.02) = 0.007% Distance limit 4.40 A violated in 0 structures by 0.12 A, kept. Peak 738 (2.27, 8.46, 118.59 ppm): 9 chemical-shift based assignments, quality = 0.228, support = 3.63, residual support = 55.6: HG3 MET 92 - HN MET 92 3.58 +/- 0.82 89.667% * 40.3551% (0.14 4.04 63.62) = 87.332% kept QG GLN 90 - HN MET 92 6.53 +/- 1.15 10.127% * 51.8002% (0.87 0.81 0.10) = 12.661% kept HB2 ASP- 44 - HN MET 92 11.61 +/- 1.29 0.175% * 1.4458% (0.98 0.02 0.02) = 0.006% HB3 PHE 72 - HN MET 92 17.42 +/- 1.57 0.014% * 1.3616% (0.92 0.02 0.02) = 0.000% HG12 ILE 119 - HN MET 92 17.85 +/- 0.58 0.009% * 0.7760% (0.53 0.02 0.02) = 0.000% QG GLU- 14 - HN MET 92 23.56 +/- 2.36 0.002% * 1.4234% (0.97 0.02 0.02) = 0.000% QG GLU- 15 - HN MET 92 23.48 +/- 1.76 0.002% * 1.4750% (1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HN MET 92 22.79 +/- 1.80 0.003% * 0.2919% (0.20 0.02 0.02) = 0.000% QB MET 11 - HN MET 92 32.33 +/- 3.25 0.000% * 1.0710% (0.73 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.02 A, kept. Peak 739 (1.89, 8.46, 118.59 ppm): 11 chemical-shift based assignments, quality = 0.998, support = 3.94, residual support = 63.6: O HB2 MET 92 - HN MET 92 2.93 +/- 0.37 98.144% * 97.6996% (1.00 3.94 63.62) = 99.998% kept HB3 GLN 90 - HN MET 92 6.28 +/- 0.76 1.665% * 0.0871% (0.18 0.02 0.10) = 0.002% HB ILE 56 - HN MET 92 10.13 +/- 0.95 0.079% * 0.3218% (0.65 0.02 0.02) = 0.000% QB LYS+ 81 - HN MET 92 10.88 +/- 1.82 0.071% * 0.1107% (0.22 0.02 0.02) = 0.000% QB LYS+ 106 - HN MET 92 11.34 +/- 0.36 0.035% * 0.1240% (0.25 0.02 0.02) = 0.000% HB3 PRO 58 - HN MET 92 17.80 +/- 0.82 0.003% * 0.4800% (0.97 0.02 0.02) = 0.000% HB3 GLN 30 - HN MET 92 19.09 +/- 1.65 0.002% * 0.4705% (0.95 0.02 0.02) = 0.000% QB LYS+ 33 - HN MET 92 21.86 +/- 1.42 0.001% * 0.0673% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN MET 92 29.28 +/- 0.77 0.000% * 0.3983% (0.80 0.02 0.02) = 0.000% HB3 GLU- 14 - HN MET 92 27.30 +/- 2.75 0.000% * 0.0871% (0.18 0.02 0.02) = 0.000% HG3 MET 11 - HN MET 92 36.31 +/- 3.60 0.000% * 0.1535% (0.31 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.01 A, kept. Peak 740 (1.71, 8.46, 118.59 ppm): 10 chemical-shift based assignments, quality = 0.566, support = 4.26, residual support = 63.6: O HB3 MET 92 - HN MET 92 3.70 +/- 0.31 86.158% * 95.9644% (0.57 4.26 63.62) = 99.966% kept HB ILE 89 - HN MET 92 6.20 +/- 1.42 10.206% * 0.1983% (0.25 0.02 0.02) = 0.024% HG3 PRO 93 - HN MET 92 6.56 +/- 0.24 3.180% * 0.1574% (0.20 0.02 1.44) = 0.006% QG1 ILE 56 - HN MET 92 9.42 +/- 0.50 0.353% * 0.6077% (0.76 0.02 0.02) = 0.003% QD LYS+ 106 - HN MET 92 13.03 +/- 0.85 0.049% * 0.7131% (0.90 0.02 0.02) = 0.000% HB2 LEU 73 - HN MET 92 15.09 +/- 1.56 0.027% * 0.5774% (0.73 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN MET 92 14.69 +/- 1.36 0.023% * 0.3565% (0.45 0.02 0.02) = 0.000% QD LYS+ 99 - HN MET 92 22.53 +/- 0.57 0.002% * 0.7340% (0.92 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN MET 92 23.37 +/- 0.69 0.002% * 0.5144% (0.65 0.02 0.02) = 0.000% HB2 LEU 123 - HN MET 92 25.30 +/- 0.84 0.001% * 0.1770% (0.22 0.02 0.02) = 0.000% Distance limit 3.96 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 = 3.65, residual support = 14.6: QB ALA 91 - HN MET 92 3.13 +/- 0.76 98.792% * 96.7834% (1.00 3.65 14.58) = 99.995% kept QG2 ILE 56 - HN MET 92 7.71 +/- 0.67 1.024% * 0.3655% (0.69 0.02 0.02) = 0.004% HG2 LYS+ 74 - HN MET 92 11.28 +/- 1.67 0.161% * 0.3442% (0.65 0.02 0.02) = 0.001% QB ALA 34 - HN MET 92 18.52 +/- 0.91 0.005% * 0.2590% (0.49 0.02 0.02) = 0.000% HG13 ILE 19 - HN MET 92 20.87 +/- 1.61 0.003% * 0.4616% (0.87 0.02 0.02) = 0.000% QG2 THR 39 - HN MET 92 20.81 +/- 0.82 0.002% * 0.5310% (1.00 0.02 0.02) = 0.000% QG2 THR 23 - HN MET 92 16.80 +/- 1.45 0.010% * 0.1053% (0.20 0.02 0.02) = 0.000% HG LEU 71 - HN MET 92 21.44 +/- 1.39 0.002% * 0.3228% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN MET 92 25.22 +/- 0.74 0.001% * 0.3655% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN MET 92 30.50 +/- 0.90 0.000% * 0.4616% (0.87 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.18 A, kept. Peak 742 (3.88, 7.72, 122.85 ppm): 12 chemical-shift based assignments, quality = 0.607, support = 2.49, residual support = 7.87: HA ILE 89 - HN ALA 91 4.01 +/- 0.61 98.203% * 96.1995% (0.61 2.49 7.87) = 99.999% kept HB3 SER 82 - HN TRP 27 8.38 +/- 0.36 1.574% * 0.0276% (0.02 0.02 0.02) = 0.000% HB3 SER 82 - HN ALA 91 13.34 +/- 0.29 0.090% * 0.2232% (0.18 0.02 0.02) = 0.000% HB THR 118 - HN ALA 91 18.52 +/- 0.85 0.012% * 1.2057% (0.95 0.02 0.02) = 0.000% HB THR 39 - HN TRP 27 15.22 +/- 0.35 0.044% * 0.0706% (0.06 0.02 0.02) = 0.000% HB3 SER 37 - HN TRP 27 16.08 +/- 0.54 0.032% * 0.0955% (0.07 0.02 0.02) = 0.000% HA ILE 89 - HN TRP 27 16.76 +/- 0.63 0.022% * 0.0955% (0.07 0.02 0.02) = 0.000% QB SER 13 - HN TRP 27 18.59 +/- 2.03 0.018% * 0.0647% (0.05 0.02 0.02) = 0.000% HB THR 39 - HN ALA 91 26.04 +/- 1.08 0.002% * 0.5715% (0.45 0.02 0.02) = 0.000% HB3 SER 37 - HN ALA 91 28.70 +/- 1.13 0.001% * 0.7731% (0.61 0.02 0.02) = 0.000% HB THR 118 - HN TRP 27 23.35 +/- 0.44 0.003% * 0.1490% (0.12 0.02 0.02) = 0.000% QB SER 13 - HN ALA 91 29.12 +/- 1.30 0.001% * 0.5240% (0.41 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 3 structures by 0.36 A, kept. Peak 743 (2.17, 7.72, 122.85 ppm): 14 chemical-shift based assignments, quality = 0.726, support = 4.96, residual support = 32.1: HB2 GLN 90 - HN ALA 91 3.60 +/- 0.86 69.986% * 98.1069% (0.73 4.96 32.13) = 99.986% kept HG3 GLU- 29 - HN TRP 27 5.23 +/- 0.30 9.138% * 0.0603% (0.11 0.02 0.02) = 0.008% HB2 GLU- 25 - HN TRP 27 4.86 +/- 0.10 15.795% * 0.0133% (0.02 0.02 0.24) = 0.003% HB3 GLU- 29 - HN TRP 27 6.06 +/- 0.66 4.593% * 0.0354% (0.07 0.02 0.02) = 0.002% HB3 GLU- 79 - HN ALA 91 12.38 +/- 0.40 0.059% * 0.1078% (0.20 0.02 0.02) = 0.000% HB3 GLU- 79 - HN TRP 27 9.39 +/- 0.75 0.365% * 0.0133% (0.02 0.02 0.02) = 0.000% QB GLU- 36 - HN TRP 27 12.63 +/- 0.27 0.049% * 0.0168% (0.03 0.02 0.02) = 0.000% HG3 GLU- 29 - HN ALA 91 23.02 +/- 0.74 0.002% * 0.4884% (0.90 0.02 0.02) = 0.000% HB3 GLU- 29 - HN ALA 91 23.74 +/- 0.87 0.001% * 0.2865% (0.53 0.02 0.02) = 0.000% HB2 GLN 90 - HN TRP 27 18.87 +/- 0.81 0.005% * 0.0489% (0.09 0.02 0.02) = 0.000% HB2 GLU- 25 - HN ALA 91 21.60 +/- 0.99 0.002% * 0.1078% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN TRP 27 20.18 +/- 0.19 0.003% * 0.0637% (0.12 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN ALA 91 30.99 +/- 1.18 0.000% * 0.5152% (0.95 0.02 0.02) = 0.000% QB GLU- 36 - HN ALA 91 25.89 +/- 0.86 0.001% * 0.1358% (0.25 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.15 A, kept. Peak 744 (1.86, 7.72, 122.85 ppm): 28 chemical-shift based assignments, quality = 0.991, support = 4.96, residual support = 32.1: HB3 GLN 90 - HN ALA 91 3.00 +/- 0.77 89.896% * 96.1697% (0.99 4.96 32.13) = 99.995% kept HB2 MET 92 - HN ALA 91 5.03 +/- 1.15 4.909% * 0.0604% (0.15 0.02 14.58) = 0.003% QB LYS+ 81 - HN ALA 91 9.09 +/- 0.57 0.172% * 0.3776% (0.97 0.02 0.02) = 0.001% HB3 GLN 30 - HN TRP 27 5.77 +/- 0.47 4.575% * 0.0121% (0.03 0.02 0.02) = 0.001% QB LYS+ 106 - HN ALA 91 12.53 +/- 0.98 0.059% * 0.3701% (0.95 0.02 0.02) = 0.000% QB LYS+ 33 - HN TRP 27 9.69 +/- 0.51 0.166% * 0.0483% (0.12 0.02 0.02) = 0.000% HB3 PRO 52 - HN ALA 91 10.76 +/- 1.30 0.080% * 0.0976% (0.25 0.02 0.02) = 0.000% HB ILE 56 - HN ALA 91 12.90 +/- 0.85 0.031% * 0.2215% (0.57 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ALA 91 15.22 +/- 1.01 0.010% * 0.3776% (0.97 0.02 0.02) = 0.000% QB LYS+ 81 - HN TRP 27 11.35 +/- 0.41 0.069% * 0.0467% (0.12 0.02 0.02) = 0.000% HB ILE 103 - HN ALA 91 19.49 +/- 1.31 0.004% * 0.3701% (0.95 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ALA 91 19.90 +/- 1.03 0.003% * 0.3835% (0.98 0.02 0.02) = 0.000% QB LYS+ 33 - HN ALA 91 22.58 +/- 0.76 0.001% * 0.3912% (1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HN ALA 91 19.69 +/- 0.89 0.003% * 0.0976% (0.25 0.02 0.02) = 0.000% QB LYS+ 106 - HN TRP 27 17.16 +/- 0.67 0.005% * 0.0457% (0.12 0.02 0.02) = 0.000% HB3 GLN 90 - HN TRP 27 19.02 +/- 0.78 0.003% * 0.0479% (0.12 0.02 0.02) = 0.000% HB ILE 103 - HN TRP 27 19.59 +/- 0.67 0.002% * 0.0457% (0.12 0.02 0.02) = 0.000% HG3 PRO 68 - HN ALA 91 28.94 +/- 1.86 0.000% * 0.3611% (0.92 0.02 0.02) = 0.000% HB3 ASP- 105 - HN TRP 27 22.07 +/- 0.46 0.001% * 0.0474% (0.12 0.02 0.02) = 0.000% HG3 PRO 68 - HN TRP 27 22.94 +/- 0.62 0.001% * 0.0446% (0.11 0.02 0.02) = 0.000% HG LEU 123 - HN ALA 91 26.93 +/- 0.88 0.000% * 0.0976% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN TRP 27 20.23 +/- 0.28 0.002% * 0.0199% (0.05 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN TRP 27 23.94 +/- 1.60 0.001% * 0.0467% (0.12 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ALA 91 30.33 +/- 1.26 0.000% * 0.1608% (0.41 0.02 0.02) = 0.000% HB ILE 56 - HN TRP 27 22.03 +/- 0.84 0.001% * 0.0274% (0.07 0.02 0.02) = 0.000% HB2 MET 92 - HN TRP 27 19.81 +/- 1.14 0.002% * 0.0075% (0.02 0.02 0.02) = 0.000% HB3 PRO 52 - HN TRP 27 24.00 +/- 0.40 0.001% * 0.0121% (0.03 0.02 0.02) = 0.000% HG LEU 123 - HN TRP 27 26.43 +/- 0.66 0.000% * 0.0121% (0.03 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.09 A, kept. Peak 745 (1.26, 7.72, 122.85 ppm): 20 chemical-shift based assignments, quality = 0.923, support = 3.62, residual support = 14.2: O QB ALA 91 - HN ALA 91 2.57 +/- 0.17 98.293% * 96.2084% (0.92 3.62 14.17) = 99.999% kept QG2 THR 23 - HN TRP 27 5.30 +/- 0.33 1.593% * 0.0293% (0.05 0.02 2.38) = 0.000% QG2 ILE 56 - HN ALA 91 10.03 +/- 0.64 0.031% * 0.5321% (0.92 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN ALA 91 12.88 +/- 1.05 0.007% * 0.2163% (0.38 0.02 0.02) = 0.000% QB ALA 34 - HN TRP 27 10.54 +/- 0.25 0.022% * 0.0544% (0.09 0.02 0.02) = 0.000% HG13 ILE 19 - HN TRP 27 10.96 +/- 0.43 0.018% * 0.0432% (0.07 0.02 0.02) = 0.000% QG2 THR 23 - HN ALA 91 16.38 +/- 0.88 0.002% * 0.2370% (0.41 0.02 0.02) = 0.000% HG LEU 71 - HN TRP 27 11.83 +/- 1.25 0.013% * 0.0243% (0.04 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN TRP 27 11.89 +/- 0.60 0.011% * 0.0267% (0.05 0.02 0.02) = 0.000% QG2 THR 39 - HN TRP 27 13.90 +/- 0.35 0.004% * 0.0657% (0.11 0.02 0.02) = 0.000% QB ALA 34 - HN ALA 91 19.31 +/- 0.90 0.001% * 0.4405% (0.76 0.02 0.02) = 0.000% QG2 THR 39 - HN ALA 91 22.04 +/- 0.98 0.000% * 0.5321% (0.92 0.02 0.02) = 0.000% QB ALA 91 - HN TRP 27 16.07 +/- 0.44 0.002% * 0.0657% (0.11 0.02 0.02) = 0.000% QG2 ILE 56 - HN TRP 27 16.56 +/- 1.05 0.002% * 0.0657% (0.11 0.02 0.02) = 0.000% HG13 ILE 19 - HN ALA 91 22.21 +/- 0.75 0.000% * 0.3496% (0.61 0.02 0.02) = 0.000% HG LEU 71 - HN ALA 91 22.66 +/- 1.60 0.000% * 0.1966% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN TRP 27 20.09 +/- 0.47 0.000% * 0.0711% (0.12 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN ALA 91 26.56 +/- 1.21 0.000% * 0.2370% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ALA 91 31.40 +/- 1.42 0.000% * 0.5751% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN TRP 27 20.88 +/- 0.78 0.000% * 0.0293% (0.05 0.02 0.02) = 0.000% Distance limit 3.21 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 = 0.308, support = 0.0198, residual support = 0.0198: HG2 GLU- 36 - HE22 GLN 32 7.75 +/- 1.29 78.388% * 7.7282% (0.20 0.02 0.02) = 60.930% kept HB3 TRP 87 - HE22 GLN 90 10.55 +/- 1.67 20.242% * 18.6359% (0.49 0.02 0.02) = 37.940% kept HG3 MET 96 - HE22 GLN 90 19.17 +/- 1.69 0.417% * 11.8170% (0.31 0.02 0.02) = 0.496% HG3 MET 96 - HE22 GLN 32 18.44 +/- 0.87 0.630% * 4.5337% (0.12 0.02 0.02) = 0.287% HB3 TRP 87 - HE22 GLN 32 21.61 +/- 1.03 0.233% * 7.1499% (0.19 0.02 0.02) = 0.167% HG3 GLN 116 - HE22 GLN 90 27.66 +/- 2.29 0.061% * 21.6759% (0.57 0.02 0.02) = 0.133% HG2 GLU- 36 - HE22 GLN 90 32.22 +/- 2.05 0.018% * 20.1433% (0.53 0.02 0.02) = 0.036% HG3 GLN 116 - HE22 GLN 32 34.86 +/- 0.85 0.012% * 8.3162% (0.22 0.02 0.02) = 0.010% Distance limit 5.50 A violated in 16 structures by 1.86 A, eliminated. Peak unassigned. Peak 748 (4.63, 7.76, 120.90 ppm): 3 chemical-shift based assignments, quality = 0.175, support = 5.16, residual support = 159.8: O HA LYS+ 102 - HN LYS+ 102 2.93 +/- 0.00 99.990% * 96.9754% (0.18 5.16 159.83) = 100.000% kept HA LEU 71 - HN LYS+ 102 14.07 +/- 1.20 0.009% * 0.8826% (0.41 0.02 0.02) = 0.000% HA ALA 20 - HN LYS+ 102 21.50 +/- 1.35 0.001% * 2.1421% (1.00 0.02 0.02) = 0.000% Distance limit 3.88 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 3.29 +/- 0.19 99.886% * 96.2260% (0.61 3.13 12.52) = 100.000% kept HA ALA 34 - HN LYS+ 102 10.99 +/- 1.49 0.088% * 0.4167% (0.41 0.02 0.02) = 0.000% HA ASN 28 - HN LYS+ 102 14.75 +/- 1.41 0.013% * 0.2528% (0.25 0.02 0.02) = 0.000% HA GLU- 114 - HN LYS+ 102 18.95 +/- 0.59 0.003% * 0.7747% (0.76 0.02 0.02) = 0.000% HA THR 26 - HN LYS+ 102 20.35 +/- 1.49 0.002% * 1.0047% (0.99 0.02 0.02) = 0.000% HA LEU 115 - HN LYS+ 102 17.56 +/- 0.45 0.004% * 0.2818% (0.28 0.02 0.02) = 0.000% HA ILE 19 - HN LYS+ 102 21.14 +/- 1.27 0.001% * 0.3129% (0.31 0.02 0.02) = 0.000% HA CYS 53 - HN LYS+ 102 24.34 +/- 0.77 0.001% * 0.5739% (0.57 0.02 0.02) = 0.000% HA GLU- 25 - HN LYS+ 102 20.24 +/- 1.37 0.002% * 0.1564% (0.15 0.02 0.02) = 0.000% Distance limit 4.07 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 3.01 +/- 0.61 99.996% * 97.9810% (0.28 3.13 12.52) = 100.000% kept HB2 TRP 27 - HN LYS+ 102 18.76 +/- 1.33 0.004% * 1.0095% (0.45 0.02 0.02) = 0.000% HD2 PRO 93 - HN LYS+ 102 23.39 +/- 0.43 0.001% * 1.0095% (0.45 0.02 0.02) = 0.000% Distance limit 4.16 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 = 0.795, support = 0.02, residual support = 0.02: QB GLU- 114 - HN LYS+ 102 16.39 +/- 0.75 26.029% * 12.0512% (0.84 0.02 0.02) = 30.020% kept QB GLU- 15 - HN LYS+ 102 18.64 +/- 1.93 13.341% * 13.6482% (0.95 0.02 0.02) = 17.426% kept HB ILE 19 - HN LYS+ 102 18.39 +/- 1.34 12.702% * 11.0262% (0.76 0.02 0.02) = 13.403% kept HG2 PRO 68 - HN LYS+ 102 19.04 +/- 2.20 11.962% * 9.9106% (0.69 0.02 0.02) = 11.345% kept HB3 PRO 68 - HN LYS+ 102 19.44 +/- 1.76 9.534% * 8.7509% (0.61 0.02 0.02) = 7.984% kept HB2 LYS+ 111 - HN LYS+ 102 22.04 +/- 0.50 4.322% * 12.9393% (0.90 0.02 0.02) = 5.352% kept HG3 GLN 30 - HN LYS+ 102 17.88 +/- 1.60 15.261% * 3.5976% (0.25 0.02 0.02) = 5.254% kept HB3 GLU- 25 - HN LYS+ 102 22.67 +/- 1.47 3.625% * 14.4279% (1.00 0.02 0.02) = 5.005% kept HB2 GLN 17 - HN LYS+ 102 23.09 +/- 1.13 3.224% * 13.6482% (0.95 0.02 0.02) = 4.211% kept Distance limit 4.32 A violated in 20 structures by 8.64 A, eliminated. Peak unassigned. Peak 752 (1.81, 7.76, 120.90 ppm): 10 chemical-shift based assignments, quality = 0.98, support = 4.66, residual support = 159.8: O QB LYS+ 102 - HN LYS+ 102 2.54 +/- 0.10 98.936% * 97.6572% (0.98 4.66 159.83) = 99.998% kept HG12 ILE 103 - HN LYS+ 102 5.95 +/- 0.40 0.645% * 0.1918% (0.45 0.02 22.60) = 0.001% HB VAL 41 - HN LYS+ 102 6.90 +/- 1.18 0.402% * 0.2595% (0.61 0.02 0.02) = 0.001% HB2 LEU 71 - HN LYS+ 102 11.54 +/- 1.34 0.014% * 0.3837% (0.90 0.02 0.02) = 0.000% QB LYS+ 66 - HN LYS+ 102 16.81 +/- 0.55 0.001% * 0.3426% (0.80 0.02 0.02) = 0.000% QB LYS+ 65 - HN LYS+ 102 20.25 +/- 0.66 0.000% * 0.3949% (0.92 0.02 0.02) = 0.000% HG LEU 123 - HN LYS+ 102 17.43 +/- 0.66 0.001% * 0.0952% (0.22 0.02 0.02) = 0.000% HG2 PRO 93 - HN LYS+ 102 23.05 +/- 0.48 0.000% * 0.4193% (0.98 0.02 0.02) = 0.000% HB3 GLN 17 - HN LYS+ 102 23.20 +/- 1.34 0.000% * 0.1606% (0.38 0.02 0.02) = 0.000% HB3 PRO 52 - HN LYS+ 102 26.31 +/- 0.92 0.000% * 0.0952% (0.22 0.02 0.02) = 0.000% Distance limit 3.01 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 = 3.79, residual support = 118.2: HG2 LYS+ 102 - HN LYS+ 102 3.65 +/- 0.34 56.418% * 63.2465% (0.28 4.41 159.83) = 73.805% kept QB LEU 98 - HN LYS+ 102 4.03 +/- 0.89 43.503% * 29.1103% (0.28 2.03 0.99) = 26.194% kept HD3 LYS+ 121 - HN LYS+ 102 13.22 +/- 1.71 0.040% * 0.5842% (0.57 0.02 0.02) = 0.000% HB3 LEU 67 - HN LYS+ 102 16.44 +/- 2.54 0.010% * 0.7885% (0.76 0.02 0.02) = 0.000% HG LEU 73 - HN LYS+ 102 14.30 +/- 1.46 0.015% * 0.3872% (0.38 0.02 0.02) = 0.000% QB ALA 110 - HN LYS+ 102 19.90 +/- 0.50 0.002% * 1.0295% (1.00 0.02 0.02) = 0.000% QB ALA 61 - HN LYS+ 102 19.65 +/- 0.75 0.002% * 0.9254% (0.90 0.02 0.02) = 0.000% HG12 ILE 19 - HN LYS+ 102 20.12 +/- 1.37 0.002% * 1.0295% (1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HN LYS+ 102 18.45 +/- 0.51 0.003% * 0.5842% (0.57 0.02 0.02) = 0.000% HG LEU 80 - HN LYS+ 102 20.62 +/- 1.55 0.002% * 1.0227% (0.99 0.02 0.02) = 0.000% HB2 LEU 80 - HN LYS+ 102 21.14 +/- 1.04 0.001% * 0.7492% (0.73 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LYS+ 102 21.01 +/- 1.22 0.001% * 0.5429% (0.53 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.04 A, kept. Peak 754 (0.74, 7.76, 120.90 ppm): 7 chemical-shift based assignments, quality = 0.772, support = 0.684, residual support = 0.434: QD2 LEU 104 - HN LYS+ 102 3.80 +/- 0.65 65.967% * 28.5815% (0.95 0.21 0.28) = 77.216% kept QD1 LEU 98 - HN LYS+ 102 5.61 +/- 0.74 8.667% * 61.2565% (0.18 2.41 0.99) = 21.742% kept QG1 VAL 41 - HN LYS+ 102 5.19 +/- 1.28 24.856% * 0.9913% (0.34 0.02 0.02) = 1.009% kept QG1 VAL 43 - HN LYS+ 102 8.83 +/- 0.97 0.492% * 1.5290% (0.53 0.02 0.02) = 0.031% QD1 ILE 19 - HN LYS+ 102 17.17 +/- 1.24 0.008% * 2.8997% (1.00 0.02 0.02) = 0.001% QG2 VAL 18 - HN LYS+ 102 17.27 +/- 0.87 0.007% * 2.2210% (0.76 0.02 0.02) = 0.001% QG2 THR 46 - HN LYS+ 102 19.35 +/- 0.85 0.003% * 2.5209% (0.87 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 755 (3.88, 8.62, 127.39 ppm): 6 chemical-shift based assignments, quality = 0.607, support = 6.43, residual support = 40.3: O HA ILE 89 - HN GLN 90 2.76 +/- 0.51 99.945% * 98.6904% (0.61 6.43 40.31) = 100.000% kept HB3 SER 82 - HN GLN 90 11.39 +/- 0.83 0.052% * 0.0887% (0.18 0.02 0.02) = 0.000% HB THR 118 - HN GLN 90 19.08 +/- 0.74 0.002% * 0.4789% (0.95 0.02 0.02) = 0.000% HB THR 39 - HN GLN 90 25.18 +/- 1.14 0.000% * 0.2270% (0.45 0.02 0.02) = 0.000% HB3 SER 37 - HN GLN 90 27.72 +/- 1.24 0.000% * 0.3070% (0.61 0.02 0.02) = 0.000% QB SER 13 - HN GLN 90 29.00 +/- 1.68 0.000% * 0.2081% (0.41 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 1 structures by 0.20 A, kept. Peak 756 (2.26, 8.62, 127.39 ppm): 10 chemical-shift based assignments, quality = 0.897, support = 6.03, residual support = 95.2: QG GLN 90 - HN GLN 90 2.60 +/- 0.74 90.436% * 97.9338% (0.90 6.03 95.24) = 99.976% kept HG3 MET 92 - HN GLN 90 6.81 +/- 2.24 9.547% * 0.2197% (0.61 0.02 0.10) = 0.024% HB2 ASP- 44 - HN GLN 90 13.56 +/- 1.16 0.012% * 0.2631% (0.73 0.02 0.02) = 0.000% HB3 PHE 72 - HN GLN 90 19.31 +/- 1.32 0.001% * 0.3026% (0.84 0.02 0.02) = 0.000% HG12 ILE 119 - HN GLN 90 21.17 +/- 0.92 0.001% * 0.3591% (0.99 0.02 0.02) = 0.000% HB2 GLU- 29 - HN GLN 90 21.38 +/- 1.65 0.001% * 0.2631% (0.73 0.02 0.02) = 0.000% HB2 ASP- 105 - HN GLN 90 18.89 +/- 0.73 0.001% * 0.0903% (0.25 0.02 0.02) = 0.000% QG GLU- 15 - HN GLN 90 24.68 +/- 1.76 0.000% * 0.2197% (0.61 0.02 0.02) = 0.000% QG GLU- 14 - HN GLN 90 24.61 +/- 1.68 0.000% * 0.2769% (0.76 0.02 0.02) = 0.000% QB MET 11 - HN GLN 90 33.70 +/- 3.08 0.000% * 0.0717% (0.20 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 758 (1.87, 8.62, 127.39 ppm): 13 chemical-shift based assignments, quality = 0.923, support = 5.59, residual support = 95.2: O HB3 GLN 90 - HN GLN 90 3.48 +/- 0.29 91.967% * 96.8651% (0.92 5.59 95.24) = 99.985% kept HB2 MET 92 - HN GLN 90 6.42 +/- 1.92 7.013% * 0.1408% (0.38 0.02 0.10) = 0.011% QB LYS+ 81 - HN GLN 90 7.78 +/- 0.33 0.920% * 0.3621% (0.97 0.02 0.02) = 0.004% QB LYS+ 106 - HN GLN 90 12.29 +/- 0.54 0.053% * 0.3678% (0.98 0.02 0.02) = 0.000% HB ILE 56 - HN GLN 90 14.45 +/- 1.17 0.022% * 0.3255% (0.87 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN GLN 90 17.18 +/- 1.35 0.008% * 0.2725% (0.73 0.02 0.02) = 0.000% HB ILE 103 - HN GLN 90 18.43 +/- 0.57 0.005% * 0.2577% (0.69 0.02 0.02) = 0.000% HB3 GLN 30 - HN GLN 90 18.56 +/- 1.32 0.006% * 0.1974% (0.53 0.02 0.02) = 0.000% HB3 ASP- 105 - HN GLN 90 19.80 +/- 0.53 0.003% * 0.2868% (0.76 0.02 0.02) = 0.000% QB LYS+ 33 - HN GLN 90 21.57 +/- 1.01 0.002% * 0.3255% (0.87 0.02 0.02) = 0.000% HB3 PRO 58 - HN GLN 90 21.98 +/- 1.04 0.002% * 0.0835% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN GLN 90 29.25 +/- 1.08 0.000% * 0.2725% (0.73 0.02 0.02) = 0.000% HG3 PRO 68 - HN GLN 90 28.98 +/- 2.10 0.000% * 0.2427% (0.65 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.12 A, kept. Peak 759 (0.64, 8.62, 127.39 ppm): 1 chemical-shift based assignment, quality = 0.647, support = 7.28, residual support = 40.3: QG2 ILE 89 - HN GLN 90 2.74 +/- 0.86 100.000% *100.0000% (0.65 7.28 40.31) = 100.000% kept Distance limit 3.75 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 = 5.87, residual support = 40.3: QD1 ILE 89 - HN GLN 90 4.40 +/- 0.21 91.107% * 99.5452% (0.49 5.87 40.31) = 99.983% kept QG2 VAL 83 - HN GLN 90 7.15 +/- 1.31 7.827% * 0.1737% (0.25 0.02 0.02) = 0.015% QG2 VAL 75 - HN GLN 90 9.48 +/- 1.11 1.023% * 0.1737% (0.25 0.02 0.02) = 0.002% QG2 VAL 42 - HN GLN 90 15.90 +/- 1.05 0.043% * 0.1075% (0.15 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.18 A, kept. Peak 761 (3.98, 7.91, 118.70 ppm): 13 chemical-shift based assignments, quality = 0.991, support = 4.11, residual support = 6.46: O HA ALA 88 - HN ILE 89 2.97 +/- 0.19 96.954% * 97.1543% (0.99 4.11 6.46) = 99.996% kept QB SER 85 - HN ILE 89 5.38 +/- 0.45 2.939% * 0.1063% (0.22 0.02 0.02) = 0.003% HB2 SER 82 - HN ILE 89 9.62 +/- 0.53 0.086% * 0.3089% (0.65 0.02 0.02) = 0.000% HA SER 48 - HN ILE 89 14.68 +/- 0.47 0.007% * 0.4609% (0.97 0.02 0.02) = 0.000% HD2 PRO 52 - HN ILE 89 14.73 +/- 0.77 0.007% * 0.4142% (0.87 0.02 0.02) = 0.000% HA GLN 32 - HN ILE 89 19.89 +/- 0.39 0.001% * 0.4681% (0.98 0.02 0.02) = 0.000% HA GLU- 29 - HN ILE 89 19.24 +/- 0.44 0.001% * 0.2512% (0.53 0.02 0.02) = 0.000% HA VAL 18 - HN ILE 89 19.78 +/- 0.48 0.001% * 0.2704% (0.57 0.02 0.02) = 0.000% HA LYS+ 33 - HN ILE 89 23.09 +/- 0.31 0.000% * 0.1792% (0.38 0.02 0.02) = 0.000% HA VAL 70 - HN ILE 89 22.66 +/- 0.43 0.001% * 0.0737% (0.15 0.02 0.02) = 0.000% HA GLN 116 - HN ILE 89 22.89 +/- 0.59 0.001% * 0.0737% (0.15 0.02 0.02) = 0.000% HA LYS+ 65 - HN ILE 89 25.87 +/- 0.48 0.000% * 0.1328% (0.28 0.02 0.02) = 0.000% HA2 GLY 16 - HN ILE 89 27.05 +/- 1.06 0.000% * 0.1063% (0.22 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.03 A, kept. Peak 762 (3.89, 7.91, 118.70 ppm): 6 chemical-shift based assignments, quality = 0.341, support = 5.96, residual support = 214.4: O HA ILE 89 - HN ILE 89 2.80 +/- 0.17 99.997% * 98.3450% (0.34 5.96 214.40) = 100.000% kept HB THR 118 - HN ILE 89 18.74 +/- 0.60 0.001% * 0.7026% (0.73 0.02 0.02) = 0.000% HA PHE 60 - HN ILE 89 17.71 +/- 0.47 0.002% * 0.2154% (0.22 0.02 0.02) = 0.000% HB THR 39 - HN ILE 89 23.02 +/- 0.45 0.000% * 0.2154% (0.22 0.02 0.02) = 0.000% HB3 SER 37 - HN ILE 89 25.44 +/- 0.68 0.000% * 0.3301% (0.34 0.02 0.02) = 0.000% QB SER 13 - HN ILE 89 28.35 +/- 1.44 0.000% * 0.1915% (0.20 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 763 (1.75, 7.91, 118.70 ppm): 4 chemical-shift based assignments, quality = 0.448, support = 5.53, residual support = 214.4: O HB ILE 89 - HN ILE 89 2.72 +/- 0.21 99.869% * 98.8947% (0.45 5.53 214.40) = 100.000% kept QD LYS+ 81 - HN ILE 89 9.32 +/- 1.30 0.092% * 0.3576% (0.45 0.02 0.02) = 0.000% HB VAL 43 - HN ILE 89 10.61 +/- 0.48 0.038% * 0.4197% (0.53 0.02 0.02) = 0.000% HB2 LYS+ 99 - HN ILE 89 21.64 +/- 0.61 0.000% * 0.3279% (0.41 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.02 A, kept. Peak 764 (1.23, 7.91, 118.70 ppm): 9 chemical-shift based assignments, quality = 0.764, support = 5.73, residual support = 214.4: HG12 ILE 89 - HN ILE 89 2.07 +/- 0.45 99.841% * 97.9050% (0.76 5.73 214.40) = 100.000% kept QB ALA 91 - HN ILE 89 6.93 +/- 1.07 0.154% * 0.1380% (0.31 0.02 7.87) = 0.000% HG2 LYS+ 74 - HN ILE 89 13.53 +/- 0.81 0.004% * 0.3878% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 111 - HN ILE 89 17.16 +/- 0.88 0.001% * 0.3071% (0.69 0.02 0.02) = 0.000% HG LEU 71 - HN ILE 89 20.02 +/- 1.13 0.000% * 0.4009% (0.90 0.02 0.02) = 0.000% HG13 ILE 19 - HN ILE 89 21.03 +/- 0.30 0.000% * 0.2892% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN ILE 89 23.40 +/- 0.60 0.000% * 0.3734% (0.84 0.02 0.02) = 0.000% QG2 THR 39 - HN ILE 89 19.92 +/- 0.48 0.000% * 0.1380% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ILE 89 27.38 +/- 0.90 0.000% * 0.0605% (0.14 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.03 A, kept. Peak 765 (0.63, 7.91, 118.70 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.28, residual support = 214.4: QG2 ILE 89 - HN ILE 89 3.74 +/- 0.03 97.934% * 99.7836% (1.00 6.28 214.40) = 99.996% kept QG1 VAL 83 - HN ILE 89 7.21 +/- 0.44 2.058% * 0.1673% (0.53 0.02 0.02) = 0.004% QD1 LEU 104 - HN ILE 89 18.20 +/- 0.80 0.008% * 0.0491% (0.15 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 766 (-0.07, 7.91, 118.70 ppm): 1 chemical-shift based assignment, quality = 0.897, support = 5.48, residual support = 214.4: HG13 ILE 89 - HN ILE 89 2.88 +/- 0.47 100.000% *100.0000% (0.90 5.48 214.40) = 100.000% kept Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 768 (3.99, 7.82, 121.71 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 1.63, residual support = 11.0: O HA ALA 88 - HN ALA 88 2.22 +/- 0.01 99.976% * 91.6032% (0.84 1.63 10.97) = 100.000% kept HB2 SER 82 - HN ALA 88 9.13 +/- 0.49 0.022% * 1.2050% (0.90 0.02 0.02) = 0.000% HA SER 48 - HN ALA 88 17.09 +/- 0.46 0.000% * 1.3170% (0.98 0.02 0.02) = 0.000% HD2 PRO 52 - HN ALA 88 17.36 +/- 0.81 0.000% * 0.8149% (0.61 0.02 0.02) = 0.000% HA GLU- 29 - HN ALA 88 18.99 +/- 0.53 0.000% * 1.0759% (0.80 0.02 0.02) = 0.000% HA GLN 32 - HN ALA 88 19.50 +/- 0.40 0.000% * 1.0759% (0.80 0.02 0.02) = 0.000% HA VAL 18 - HN ALA 88 21.42 +/- 0.51 0.000% * 1.1223% (0.84 0.02 0.02) = 0.000% HA LYS+ 33 - HN ALA 88 23.10 +/- 0.33 0.000% * 0.8692% (0.65 0.02 0.02) = 0.000% HA VAL 70 - HN ALA 88 23.56 +/- 0.39 0.000% * 0.4583% (0.34 0.02 0.02) = 0.000% HA GLN 116 - HN ALA 88 24.80 +/- 0.57 0.000% * 0.4583% (0.34 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 769 (1.33, 7.82, 121.71 ppm): 12 chemical-shift based assignments, quality = 0.726, support = 1.85, residual support = 11.0: O QB ALA 88 - HN ALA 88 2.83 +/- 0.07 95.229% * 91.2497% (0.73 1.85 10.97) = 99.987% kept QB ALA 84 - HN ALA 88 4.76 +/- 0.18 4.330% * 0.2096% (0.15 0.02 0.02) = 0.010% QG2 THR 77 - HN ALA 88 7.25 +/- 0.41 0.371% * 0.4635% (0.34 0.02 0.02) = 0.002% HB3 LEU 80 - HN ALA 88 10.26 +/- 1.14 0.056% * 0.9333% (0.69 0.02 0.02) = 0.001% HB2 LEU 31 - HN ALA 88 15.64 +/- 0.34 0.003% * 1.1349% (0.84 0.02 0.02) = 0.000% HB3 ASP- 44 - HN ALA 88 15.01 +/- 0.40 0.004% * 0.6091% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN ALA 88 18.73 +/- 0.91 0.001% * 1.2185% (0.90 0.02 0.02) = 0.000% HG LEU 98 - HN ALA 88 15.15 +/- 0.35 0.004% * 0.3025% (0.22 0.02 0.02) = 0.000% HB2 LEU 63 - HN ALA 88 21.32 +/- 0.39 0.001% * 0.7692% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN ALA 88 23.57 +/- 0.43 0.000% * 1.3587% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN ALA 88 26.54 +/- 0.65 0.000% * 1.3318% (0.98 0.02 0.02) = 0.000% QB ALA 124 - HN ALA 88 26.14 +/- 0.65 0.000% * 0.4193% (0.31 0.02 0.02) = 0.000% Distance limit 3.37 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 3.72 +/- 0.01 99.947% * 99.1872% (0.73 3.84 69.26) = 100.000% kept HB THR 46 - HN TRP 87 13.60 +/- 0.33 0.043% * 0.2427% (0.34 0.02 0.02) = 0.000% HB2 PHE 60 - HN TRP 87 18.10 +/- 0.67 0.008% * 0.4603% (0.65 0.02 0.02) = 0.000% HB2 HIS 122 - HN TRP 87 21.39 +/- 0.46 0.003% * 0.1098% (0.15 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 771 (2.93, 7.69, 117.92 ppm): 7 chemical-shift based assignments, quality = 0.801, support = 3.8, residual support = 22.3: HB2 ASP- 86 - HN TRP 87 2.66 +/- 0.18 99.978% * 97.3950% (0.80 3.80 22.32) = 100.000% kept HB2 ASN 28 - HN TRP 87 13.78 +/- 0.60 0.005% * 0.6394% (1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HN TRP 87 13.41 +/- 0.31 0.007% * 0.3364% (0.53 0.02 0.02) = 0.000% HB2 ASP- 76 - HN TRP 87 13.01 +/- 0.30 0.008% * 0.0987% (0.15 0.02 0.02) = 0.000% QE LYS+ 33 - HN TRP 87 19.48 +/- 1.08 0.001% * 0.6268% (0.98 0.02 0.02) = 0.000% HB2 ASN 35 - HN TRP 87 18.46 +/- 0.68 0.001% * 0.2867% (0.45 0.02 0.02) = 0.000% QE LYS+ 65 - HN TRP 87 23.96 +/- 0.88 0.000% * 0.6171% (0.97 0.02 0.02) = 0.000% Distance limit 3.65 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 3.03 +/- 0.05 99.994% * 99.1360% (1.00 3.37 69.26) = 100.000% kept HG2 GLU- 25 - HN TRP 87 15.52 +/- 0.95 0.006% * 0.2867% (0.49 0.02 0.02) = 0.000% HG3 GLN 116 - HN TRP 87 25.59 +/- 0.60 0.000% * 0.5773% (0.98 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 773 (1.30, 7.69, 117.92 ppm): 6 chemical-shift based assignments, quality = 0.525, support = 2.24, residual support = 4.92: QB ALA 88 - HN TRP 87 4.45 +/- 0.04 91.298% * 96.6866% (0.53 2.24 4.93) = 99.857% kept QG2 THR 77 - HN TRP 87 6.67 +/- 0.39 8.514% * 1.4692% (0.90 0.02 0.02) = 0.142% QG2 THR 23 - HN TRP 87 13.77 +/- 0.73 0.110% * 0.8619% (0.53 0.02 0.02) = 0.001% QB ALA 34 - HN TRP 87 14.81 +/- 0.29 0.068% * 0.3647% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN TRP 87 21.73 +/- 0.39 0.007% * 0.2528% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN TRP 87 24.51 +/- 0.60 0.003% * 0.3647% (0.22 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.11 A, kept. Peak 774 (0.08, 7.69, 117.92 ppm): 3 chemical-shift based assignments, quality = 0.806, support = 1.91, residual support = 14.6: QD1 ILE 89 - HN TRP 87 4.16 +/- 0.25 53.947% * 75.9653% (0.76 2.26 15.34) = 79.333% kept QG2 VAL 83 - HN TRP 87 4.29 +/- 0.40 45.866% * 23.2727% (0.97 0.55 11.52) = 20.664% kept QD2 LEU 31 - HN TRP 87 10.80 +/- 0.38 0.187% * 0.7620% (0.87 0.02 2.04) = 0.003% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 775 (0.10, 10.56, 128.74 ppm): 2 chemical-shift based assignments, quality = 0.448, support = 0.857, residual support = 11.5: QG2 VAL 83 - HE1 TRP 87 1.76 +/- 0.06 99.671% * 96.3581% (0.45 0.86 11.52) = 99.988% kept QD1 ILE 89 - HE1 TRP 87 4.81 +/- 0.57 0.329% * 3.6419% (0.73 0.02 15.34) = 0.012% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 776 (3.97, 8.31, 124.24 ppm): 11 chemical-shift based assignments, quality = 0.764, support = 3.33, residual support = 13.3: QB SER 85 - HN ASP- 86 2.96 +/- 0.06 93.779% * 96.0051% (0.76 3.33 13.31) = 99.974% kept HA ALA 88 - HN ASP- 86 5.01 +/- 0.09 4.054% * 0.5178% (0.69 0.02 0.02) = 0.023% HB2 SER 82 - HN ASP- 86 5.78 +/- 0.57 2.108% * 0.1163% (0.15 0.02 0.02) = 0.003% HB THR 94 - HN ASP- 86 10.80 +/- 0.55 0.044% * 0.1163% (0.15 0.02 0.02) = 0.000% HA GLN 32 - HN ASP- 86 17.30 +/- 0.30 0.002% * 0.5473% (0.73 0.02 0.02) = 0.000% QB SER 48 - HN ASP- 86 14.50 +/- 0.52 0.007% * 0.1678% (0.22 0.02 0.02) = 0.000% HD2 PRO 52 - HN ASP- 86 18.46 +/- 0.97 0.002% * 0.6760% (0.90 0.02 0.02) = 0.000% HA SER 48 - HN ASP- 86 16.66 +/- 0.48 0.003% * 0.3379% (0.45 0.02 0.02) = 0.000% HA LYS+ 65 - HN ASP- 86 26.89 +/- 0.52 0.000% * 0.6296% (0.84 0.02 0.02) = 0.000% HA2 GLY 16 - HN ASP- 86 27.21 +/- 1.11 0.000% * 0.5760% (0.76 0.02 0.02) = 0.000% HA ALA 120 - HN ASP- 86 27.80 +/- 0.53 0.000% * 0.3099% (0.41 0.02 0.02) = 0.000% Distance limit 3.33 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 3.16 +/- 0.24 99.989% * 95.3191% (0.61 2.25 10.73) = 100.000% kept HB2 CYS 53 - HN ASP- 86 18.20 +/- 0.80 0.003% * 1.3481% (0.97 0.02 0.02) = 0.000% HA GLN 30 - HN ASP- 86 17.27 +/- 0.33 0.004% * 0.8473% (0.61 0.02 0.02) = 0.000% HD3 PRO 52 - HN ASP- 86 19.58 +/- 1.23 0.002% * 0.7350% (0.53 0.02 0.02) = 0.000% HA GLU- 100 - HN ASP- 86 21.33 +/- 0.56 0.001% * 0.7909% (0.57 0.02 0.02) = 0.000% HD2 PRO 58 - HN ASP- 86 23.42 +/- 0.91 0.001% * 0.9596% (0.69 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 778 (2.93, 8.31, 124.24 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 4.87, residual support = 41.0: O HB2 ASP- 86 - HN ASP- 86 2.40 +/- 0.30 99.988% * 98.4817% (0.98 4.87 40.96) = 100.000% kept HB2 ASN 28 - HN ASP- 86 12.68 +/- 0.48 0.006% * 0.3698% (0.90 0.02 0.02) = 0.000% HB2 ASP- 78 - HN ASP- 86 12.88 +/- 0.36 0.005% * 0.1146% (0.28 0.02 0.02) = 0.000% HB2 ASN 35 - HN ASP- 86 18.66 +/- 0.57 0.001% * 0.2994% (0.73 0.02 0.02) = 0.000% QE LYS+ 33 - HN ASP- 86 19.26 +/- 1.27 0.000% * 0.3302% (0.80 0.02 0.02) = 0.000% QE LYS+ 65 - HN ASP- 86 24.87 +/- 0.95 0.000% * 0.4042% (0.98 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 779 (2.46, 8.31, 124.24 ppm): 5 chemical-shift based assignments, quality = 0.411, support = 3.56, residual support = 41.0: O HB3 ASP- 86 - HN ASP- 86 2.90 +/- 0.59 99.975% * 96.0949% (0.41 3.56 40.96) = 100.000% kept HG3 MET 96 - HN ASP- 86 12.99 +/- 0.49 0.020% * 1.3024% (0.99 0.02 0.02) = 0.000% HG2 GLU- 29 - HN ASP- 86 17.07 +/- 0.80 0.004% * 0.3653% (0.28 0.02 0.02) = 0.000% HG2 GLU- 36 - HN ASP- 86 23.03 +/- 0.29 0.001% * 1.1398% (0.87 0.02 0.02) = 0.000% HB3 ASP- 62 - HN ASP- 86 25.09 +/- 0.70 0.000% * 1.0975% (0.84 0.02 0.02) = 0.000% Distance limit 3.59 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 2.16 +/- 0.03 98.705% * 95.7840% (0.76 3.15 18.05) = 99.994% kept HA ALA 88 - HN SER 85 4.77 +/- 0.19 0.889% * 0.5464% (0.69 0.02 0.02) = 0.005% HB2 SER 82 - HN SER 85 5.47 +/- 0.22 0.395% * 0.1227% (0.15 0.02 2.00) = 0.001% HB THR 94 - HN SER 85 10.99 +/- 0.56 0.006% * 0.1227% (0.15 0.02 0.02) = 0.000% QB SER 48 - HN SER 85 12.71 +/- 0.63 0.003% * 0.1771% (0.22 0.02 0.02) = 0.000% HA SER 48 - HN SER 85 14.92 +/- 0.62 0.001% * 0.3566% (0.45 0.02 0.02) = 0.000% HD2 PRO 52 - HN SER 85 17.23 +/- 1.09 0.000% * 0.7134% (0.90 0.02 0.02) = 0.000% HA GLN 32 - HN SER 85 19.13 +/- 0.30 0.000% * 0.5776% (0.73 0.02 0.02) = 0.000% HA LYS+ 65 - HN SER 85 27.27 +/- 0.54 0.000% * 0.6644% (0.84 0.02 0.02) = 0.000% HA2 GLY 16 - HN SER 85 27.70 +/- 0.91 0.000% * 0.6079% (0.76 0.02 0.02) = 0.000% HA ALA 120 - HN SER 85 28.84 +/- 0.52 0.000% * 0.3270% (0.41 0.02 0.02) = 0.000% Distance limit 2.88 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 +/- 0.02 99.795% * 96.1682% (0.49 3.27 20.67) = 99.999% kept HA VAL 75 - HN SER 85 10.44 +/- 0.44 0.179% * 0.6359% (0.53 0.02 0.02) = 0.001% HB2 TRP 49 - HN SER 85 16.91 +/- 0.94 0.010% * 0.8302% (0.69 0.02 0.02) = 0.000% HA2 GLY 109 - HN SER 85 16.69 +/- 0.81 0.011% * 0.3730% (0.31 0.02 0.02) = 0.000% HA ILE 119 - HN SER 85 24.51 +/- 0.49 0.001% * 0.9236% (0.76 0.02 0.02) = 0.000% HA THR 118 - HN SER 85 24.03 +/- 0.58 0.001% * 0.7330% (0.61 0.02 0.02) = 0.000% HD3 PRO 58 - HN SER 85 22.21 +/- 0.85 0.002% * 0.3360% (0.28 0.02 0.02) = 0.000% Distance limit 4.41 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 2.62 +/- 0.13 99.619% * 95.9097% (1.00 3.87 20.67) = 99.999% kept HB3 LEU 80 - HN SER 85 7.13 +/- 0.89 0.365% * 0.2615% (0.53 0.02 0.02) = 0.001% HB3 PRO 93 - HN SER 85 15.51 +/- 0.38 0.002% * 0.4970% (1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HN SER 85 14.92 +/- 0.35 0.003% * 0.3798% (0.76 0.02 0.02) = 0.000% HG LEU 98 - HN SER 85 16.58 +/- 0.19 0.002% * 0.4797% (0.97 0.02 0.02) = 0.000% HB2 LEU 31 - HN SER 85 15.12 +/- 0.21 0.003% * 0.1865% (0.38 0.02 0.02) = 0.000% HB3 LEU 73 - HN SER 85 15.25 +/- 0.57 0.003% * 0.1865% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN SER 85 17.49 +/- 0.81 0.001% * 0.3015% (0.61 0.02 0.02) = 0.000% HB VAL 42 - HN SER 85 18.78 +/- 0.33 0.001% * 0.1534% (0.31 0.02 0.02) = 0.000% HB2 LEU 63 - HN SER 85 21.68 +/- 0.42 0.000% * 0.3215% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN SER 85 21.14 +/- 0.98 0.000% * 0.1534% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN SER 85 22.72 +/- 1.07 0.000% * 0.2043% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN SER 85 21.32 +/- 1.57 0.000% * 0.1239% (0.25 0.02 0.02) = 0.000% QB ALA 124 - HN SER 85 27.40 +/- 0.66 0.000% * 0.4458% (0.90 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN SER 85 25.46 +/- 0.68 0.000% * 0.2419% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN SER 85 27.10 +/- 1.12 0.000% * 0.1534% (0.31 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 783 (3.70, 7.58, 119.96 ppm): 7 chemical-shift based assignments, quality = 0.487, support = 4.01, residual support = 18.5: O HA ALA 84 - HN ALA 84 2.81 +/- 0.04 99.761% * 96.8519% (0.49 4.01 18.53) = 99.999% kept HA VAL 75 - HN ALA 84 7.81 +/- 0.42 0.231% * 0.5224% (0.53 0.02 0.02) = 0.001% HB2 TRP 49 - HN ALA 84 15.94 +/- 0.65 0.003% * 0.6821% (0.69 0.02 0.02) = 0.000% HA2 GLY 109 - HN ALA 84 16.08 +/- 0.72 0.003% * 0.3065% (0.31 0.02 0.02) = 0.000% HA ILE 119 - HN ALA 84 22.80 +/- 0.51 0.000% * 0.7588% (0.76 0.02 0.02) = 0.000% HA THR 118 - HN ALA 84 22.76 +/- 0.61 0.000% * 0.6023% (0.61 0.02 0.02) = 0.000% HD3 PRO 58 - HN ALA 84 20.33 +/- 0.87 0.001% * 0.2761% (0.28 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 784 (1.66, 7.58, 119.96 ppm): 12 chemical-shift based assignments, quality = 0.991, support = 5.32, residual support = 42.7: HB VAL 83 - HN ALA 84 3.12 +/- 0.27 99.915% * 97.8441% (0.99 5.32 42.68) = 100.000% kept HD2 LYS+ 74 - HN ALA 84 12.54 +/- 0.98 0.032% * 0.1526% (0.41 0.02 0.02) = 0.000% HG3 PRO 93 - HN ALA 84 14.62 +/- 0.42 0.011% * 0.1954% (0.53 0.02 0.02) = 0.000% HB3 MET 92 - HN ALA 84 12.67 +/- 1.21 0.030% * 0.0650% (0.18 0.02 0.02) = 0.000% QD LYS+ 102 - HN ALA 84 19.84 +/- 1.36 0.002% * 0.2696% (0.73 0.02 0.02) = 0.000% QB ALA 57 - HN ALA 84 16.21 +/- 0.96 0.007% * 0.0650% (0.18 0.02 0.02) = 0.000% QD LYS+ 65 - HN ALA 84 23.15 +/- 0.89 0.001% * 0.3583% (0.97 0.02 0.02) = 0.000% HB2 LYS+ 121 - HN ALA 84 23.42 +/- 0.65 0.001% * 0.3512% (0.95 0.02 0.02) = 0.000% QD LYS+ 38 - HN ALA 84 24.51 +/- 0.39 0.000% * 0.3680% (0.99 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN ALA 84 23.07 +/- 0.79 0.001% * 0.0926% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN ALA 84 22.67 +/- 0.80 0.001% * 0.0573% (0.15 0.02 0.02) = 0.000% HB2 LEU 123 - HN ALA 84 28.30 +/- 0.93 0.000% * 0.1807% (0.49 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 1 structures by 0.07 A, kept. Peak 785 (1.36, 7.58, 119.96 ppm): 16 chemical-shift based assignments, quality = 0.867, support = 4.29, residual support = 18.5: O QB ALA 84 - HN ALA 84 2.03 +/- 0.04 98.454% * 95.6849% (0.87 4.29 18.53) = 99.998% kept HB3 LEU 80 - HN ALA 84 4.63 +/- 0.93 1.540% * 0.1431% (0.28 0.02 0.02) = 0.002% HB3 LEU 73 - HN ALA 84 12.81 +/- 0.57 0.002% * 0.3330% (0.65 0.02 0.02) = 0.000% HB3 PRO 93 - HN ALA 84 13.98 +/- 0.40 0.001% * 0.4616% (0.90 0.02 0.02) = 0.000% HB3 ASP- 44 - HN ALA 84 12.77 +/- 0.33 0.002% * 0.2506% (0.49 0.02 0.02) = 0.000% HG LEU 98 - HN ALA 84 15.32 +/- 0.35 0.001% * 0.3934% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ALA 84 16.78 +/- 0.84 0.000% * 0.4465% (0.87 0.02 0.02) = 0.000% HB2 LEU 31 - HN ALA 84 13.66 +/- 0.25 0.001% * 0.0901% (0.18 0.02 0.02) = 0.000% HB VAL 42 - HN ALA 84 16.79 +/- 0.42 0.000% * 0.2914% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN ALA 84 19.42 +/- 1.60 0.000% * 0.2506% (0.49 0.02 0.02) = 0.000% HB2 LEU 63 - HN ALA 84 19.58 +/- 0.48 0.000% * 0.1932% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ALA 84 22.30 +/- 1.01 0.000% * 0.3536% (0.69 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ALA 84 24.16 +/- 0.64 0.000% * 0.3934% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN ALA 84 24.69 +/- 1.15 0.000% * 0.2914% (0.57 0.02 0.02) = 0.000% QB ALA 124 - HN ALA 84 26.03 +/- 0.71 0.000% * 0.3330% (0.65 0.02 0.02) = 0.000% QB ALA 12 - HN ALA 84 25.73 +/- 1.86 0.000% * 0.0901% (0.18 0.02 0.02) = 0.000% Distance limit 2.88 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 = 0.69, support = 5.81, residual support = 42.1: QG1 VAL 83 - HN ALA 84 4.09 +/- 0.19 81.085% * 93.3641% (0.69 5.88 42.68) = 98.738% kept QD2 LEU 80 - HN ALA 84 5.48 +/- 0.67 18.636% * 5.1869% (0.95 0.24 0.02) = 1.261% kept QD1 LEU 73 - HN ALA 84 10.94 +/- 0.46 0.233% * 0.2804% (0.61 0.02 0.02) = 0.001% QD1 LEU 63 - HN ALA 84 15.30 +/- 0.37 0.030% * 0.2804% (0.61 0.02 0.02) = 0.000% QD2 LEU 115 - HN ALA 84 18.80 +/- 0.54 0.009% * 0.4268% (0.92 0.02 0.02) = 0.000% QD1 LEU 104 - HN ALA 84 19.29 +/- 0.53 0.007% * 0.4614% (1.00 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.11 A, kept. Peak 787 (0.07, 7.58, 119.96 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 6.4, residual support = 42.7: QG2 VAL 83 - HN ALA 84 3.29 +/- 0.53 96.203% * 99.3067% (0.76 6.40 42.68) = 99.993% kept QD1 ILE 89 - HN ALA 84 6.17 +/- 0.44 2.815% * 0.1977% (0.49 0.02 12.64) = 0.006% QG2 VAL 43 - HN ALA 84 7.66 +/- 0.35 0.863% * 0.0904% (0.22 0.02 0.02) = 0.001% QD2 LEU 31 - HN ALA 84 10.62 +/- 0.54 0.119% * 0.4052% (1.00 0.02 0.02) = 0.001% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 788 (4.00, 6.59, 123.60 ppm): 10 chemical-shift based assignments, quality = 0.755, support = 4.1, residual support = 20.9: HB2 SER 82 - HN VAL 83 3.28 +/- 0.29 99.625% * 97.0107% (0.75 4.10 20.94) = 99.999% kept HA ALA 88 - HN VAL 83 8.78 +/- 0.24 0.313% * 0.2680% (0.43 0.02 0.02) = 0.001% HA GLU- 29 - HN VAL 83 13.65 +/- 0.27 0.022% * 0.4640% (0.74 0.02 0.02) = 0.000% HA SER 48 - HN VAL 83 14.35 +/- 0.58 0.016% * 0.3790% (0.60 0.02 0.02) = 0.000% HA VAL 18 - HN VAL 83 17.36 +/- 0.47 0.005% * 0.4692% (0.75 0.02 0.02) = 0.000% HA GLN 32 - HN VAL 83 16.05 +/- 0.27 0.008% * 0.2490% (0.40 0.02 0.02) = 0.000% HA LYS+ 33 - HN VAL 83 18.84 +/- 0.33 0.003% * 0.4245% (0.68 0.02 0.02) = 0.000% HD2 PRO 52 - HN VAL 83 18.04 +/- 0.99 0.004% * 0.1615% (0.26 0.02 0.02) = 0.000% HA VAL 70 - HN VAL 83 21.32 +/- 0.37 0.001% * 0.2871% (0.46 0.02 0.02) = 0.000% HA GLN 116 - HN VAL 83 25.91 +/- 0.62 0.000% * 0.2871% (0.46 0.02 0.02) = 0.000% Distance limit 4.14 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 = 87.4: O HA VAL 83 - HN VAL 83 2.78 +/- 0.01 99.991% * 97.7231% (0.46 4.74 87.41) = 100.000% kept HA GLN 30 - HN VAL 83 14.53 +/- 0.35 0.005% * 0.4121% (0.46 0.02 0.02) = 0.000% HB2 CYS 53 - HN VAL 83 17.02 +/- 0.84 0.002% * 0.6558% (0.73 0.02 0.02) = 0.000% HD3 PRO 52 - HN VAL 83 19.37 +/- 1.19 0.001% * 0.3575% (0.40 0.02 0.02) = 0.000% HD2 PRO 58 - HN VAL 83 22.28 +/- 1.00 0.000% * 0.4668% (0.52 0.02 0.02) = 0.000% HA GLU- 100 - HN VAL 83 21.50 +/- 0.64 0.000% * 0.3847% (0.43 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 790 (1.66, 6.59, 123.60 ppm): 12 chemical-shift based assignments, quality = 0.748, support = 4.81, residual support = 87.4: O HB VAL 83 - HN VAL 83 2.29 +/- 0.33 99.988% * 97.6242% (0.75 4.81 87.41) = 100.000% kept HD2 LYS+ 74 - HN VAL 83 12.88 +/- 0.89 0.006% * 0.1682% (0.31 0.02 0.02) = 0.000% HG3 PRO 93 - HN VAL 83 16.51 +/- 0.46 0.001% * 0.2153% (0.40 0.02 0.02) = 0.000% HB3 MET 92 - HN VAL 83 14.99 +/- 1.13 0.003% * 0.0717% (0.13 0.02 0.02) = 0.000% QD LYS+ 102 - HN VAL 83 19.77 +/- 1.31 0.001% * 0.2971% (0.55 0.02 0.02) = 0.000% QB ALA 57 - HN VAL 83 17.08 +/- 1.04 0.001% * 0.0717% (0.13 0.02 0.02) = 0.000% QD LYS+ 65 - HN VAL 83 23.17 +/- 0.98 0.000% * 0.3949% (0.73 0.02 0.02) = 0.000% QD LYS+ 38 - HN VAL 83 23.38 +/- 0.35 0.000% * 0.4056% (0.75 0.02 0.02) = 0.000% HB2 LYS+ 121 - HN VAL 83 24.18 +/- 0.65 0.000% * 0.3871% (0.71 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN VAL 83 25.05 +/- 0.76 0.000% * 0.1020% (0.19 0.02 0.02) = 0.000% HB2 LEU 123 - HN VAL 83 28.69 +/- 0.93 0.000% * 0.1992% (0.37 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN VAL 83 24.72 +/- 0.77 0.000% * 0.0631% (0.12 0.02 0.02) = 0.000% Distance limit 3.11 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 = 0.186, support = 0.0198, residual support = 0.0198: HB2 LEU 80 - HN VAL 83 3.61 +/- 0.74 99.640% * 2.8578% (0.19 0.02 0.02) = 99.057% kept HB3 LEU 73 - HN VAL 83 11.80 +/- 0.59 0.137% * 9.9416% (0.65 0.02 0.02) = 0.475% HB3 LYS+ 74 - HN VAL 83 12.31 +/- 0.53 0.108% * 4.7118% (0.31 0.02 0.02) = 0.177% QB LEU 98 - HN VAL 83 14.95 +/- 0.41 0.034% * 7.8727% (0.52 0.02 0.02) = 0.092% HB VAL 42 - HN VAL 83 16.53 +/- 0.41 0.018% * 10.5799% (0.70 0.02 0.02) = 0.067% HG3 LYS+ 33 - HN VAL 83 17.72 +/- 1.75 0.013% * 11.0607% (0.73 0.02 0.02) = 0.050% HG3 LYS+ 106 - HN VAL 83 17.71 +/- 0.87 0.013% * 7.4142% (0.49 0.02 0.02) = 0.035% HB3 PRO 93 - HN VAL 83 15.68 +/- 0.45 0.026% * 1.7684% (0.12 0.02 0.02) = 0.016% HG3 LYS+ 102 - HN VAL 83 22.16 +/- 1.12 0.003% * 9.5730% (0.63 0.02 0.02) = 0.011% QB ALA 12 - HN VAL 83 24.54 +/- 1.95 0.002% * 10.5799% (0.70 0.02 0.02) = 0.007% HG3 LYS+ 65 - HN VAL 83 24.74 +/- 1.18 0.002% * 10.5799% (0.70 0.02 0.02) = 0.006% HD3 LYS+ 121 - HN VAL 83 24.25 +/- 2.03 0.002% * 4.3014% (0.28 0.02 0.02) = 0.004% HB2 LYS+ 112 - HN VAL 83 25.87 +/- 0.63 0.001% * 8.7588% (0.58 0.02 0.02) = 0.004% Distance limit 3.70 A violated in 5 structures by 0.30 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 = 0.736, support = 5.28, residual support = 85.0: QG1 VAL 83 - HN VAL 83 2.38 +/- 0.49 81.728% * 88.4060% (0.75 5.38 87.41) = 97.295% kept QD2 LEU 80 - HN VAL 83 3.75 +/- 0.74 18.170% * 11.0541% (0.31 1.62 0.02) = 2.705% kept QG2 ILE 89 - HN VAL 83 7.54 +/- 0.26 0.101% * 0.2010% (0.46 0.02 0.02) = 0.000% QD1 LEU 104 - HN VAL 83 19.34 +/- 0.52 0.000% * 0.2144% (0.49 0.02 0.02) = 0.000% QD2 LEU 115 - HN VAL 83 19.85 +/- 0.59 0.000% * 0.1244% (0.28 0.02 0.02) = 0.000% Distance limit 3.06 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 = 5.35, residual support = 87.4: QG2 VAL 83 - HN VAL 83 3.51 +/- 0.30 98.763% * 99.4043% (0.74 5.35 87.41) = 99.996% kept QD1 ILE 89 - HN VAL 83 7.78 +/- 0.59 0.957% * 0.3658% (0.73 0.02 0.02) = 0.004% QD2 LEU 31 - HN VAL 83 9.59 +/- 0.64 0.280% * 0.2299% (0.46 0.02 0.02) = 0.001% Distance limit 3.90 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 2.75 +/- 0.65 99.855% * 96.8585% (0.87 4.31 34.86) = 100.000% kept HA ALA 88 - HN SER 82 9.44 +/- 0.20 0.117% * 0.1442% (0.28 0.02 0.02) = 0.000% HA SER 48 - HN SER 82 14.06 +/- 0.66 0.013% * 0.2524% (0.49 0.02 0.02) = 0.000% HA GLU- 29 - HN SER 82 15.33 +/- 0.31 0.006% * 0.4904% (0.95 0.02 0.02) = 0.000% HA VAL 18 - HN SER 82 19.10 +/- 0.37 0.002% * 0.4786% (0.92 0.02 0.02) = 0.000% HA LYS+ 33 - HN SER 82 20.91 +/- 0.33 0.001% * 0.5173% (1.00 0.02 0.02) = 0.000% HA GLN 32 - HN SER 82 18.26 +/- 0.28 0.002% * 0.1293% (0.25 0.02 0.02) = 0.000% HA VAL 70 - HN SER 82 23.76 +/- 0.31 0.000% * 0.4650% (0.90 0.02 0.02) = 0.000% HD2 PRO 52 - HN SER 82 18.52 +/- 1.06 0.002% * 0.0702% (0.14 0.02 0.02) = 0.000% HA GLN 116 - HN SER 82 27.95 +/- 0.60 0.000% * 0.4650% (0.90 0.02 0.02) = 0.000% HB2 SER 37 - HN SER 82 25.48 +/- 0.95 0.000% * 0.1293% (0.25 0.02 0.02) = 0.000% Distance limit 3.70 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 2.56 +/- 0.44 99.969% * 96.1627% (0.69 3.69 34.86) = 100.000% kept HA ILE 89 - HN SER 82 10.75 +/- 0.18 0.028% * 0.7578% (1.00 0.02 0.02) = 0.000% HA GLN 30 - HN SER 82 16.41 +/- 0.38 0.002% * 0.1169% (0.15 0.02 0.02) = 0.000% HB THR 39 - HN SER 82 22.86 +/- 0.35 0.000% * 0.7313% (0.97 0.02 0.02) = 0.000% HB3 SER 37 - HN SER 82 24.47 +/- 0.57 0.000% * 0.7578% (1.00 0.02 0.02) = 0.000% HB THR 118 - HN SER 82 24.32 +/- 0.57 0.000% * 0.6068% (0.80 0.02 0.02) = 0.000% QB SER 13 - HN SER 82 25.86 +/- 1.67 0.000% * 0.7168% (0.95 0.02 0.02) = 0.000% HD3 PRO 52 - HN SER 82 19.77 +/- 1.31 0.001% * 0.1500% (0.20 0.02 0.02) = 0.000% Distance limit 3.42 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 = 5.11, residual support = 19.5: QB LYS+ 81 - HN SER 82 2.94 +/- 0.08 99.939% * 96.7402% (0.97 5.11 19.48) = 100.000% kept HB3 GLN 90 - HN SER 82 11.13 +/- 0.49 0.035% * 0.3620% (0.92 0.02 0.02) = 0.000% HB3 GLN 30 - HN SER 82 13.97 +/- 0.42 0.009% * 0.2063% (0.53 0.02 0.02) = 0.000% QB LYS+ 106 - HN SER 82 16.75 +/- 0.69 0.003% * 0.3844% (0.98 0.02 0.02) = 0.000% HB2 MET 92 - HN SER 82 14.99 +/- 1.79 0.008% * 0.1472% (0.38 0.02 0.02) = 0.000% QB LYS+ 33 - HN SER 82 17.62 +/- 0.51 0.002% * 0.3402% (0.87 0.02 0.02) = 0.000% HB ILE 56 - HN SER 82 20.63 +/- 1.10 0.001% * 0.3402% (0.87 0.02 0.02) = 0.000% HB ILE 103 - HN SER 82 20.86 +/- 0.75 0.001% * 0.2694% (0.69 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN SER 82 21.99 +/- 1.45 0.001% * 0.2848% (0.73 0.02 0.02) = 0.000% HB3 ASP- 105 - HN SER 82 23.86 +/- 0.60 0.000% * 0.2997% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN SER 82 27.33 +/- 0.30 0.000% * 0.2848% (0.73 0.02 0.02) = 0.000% HG3 PRO 68 - HN SER 82 29.23 +/- 1.05 0.000% * 0.2537% (0.65 0.02 0.02) = 0.000% HB3 PRO 58 - HN SER 82 26.21 +/- 0.87 0.000% * 0.0873% (0.22 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 797 (1.58, 8.64, 114.33 ppm): 3 chemical-shift based assignments, quality = 0.249, support = 5.11, residual support = 19.5: QG LYS+ 81 - HN SER 82 4.13 +/- 0.13 99.986% * 98.7675% (0.25 5.11 19.48) = 100.000% kept HG2 LYS+ 106 - HN SER 82 19.36 +/- 1.19 0.010% * 0.4783% (0.31 0.02 0.02) = 0.000% HG3 ARG+ 54 - HN SER 82 22.57 +/- 0.94 0.004% * 0.7542% (0.49 0.02 0.02) = 0.000% Distance limit 4.81 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 = 0.895, support = 3.95, residual support = 16.9: QG1 VAL 83 - HN SER 82 4.51 +/- 0.50 50.487% * 78.8252% (0.95 4.52 20.94) = 80.214% kept QD2 LEU 80 - HN SER 82 4.53 +/- 0.69 48.463% * 20.2530% (0.69 1.60 0.32) = 19.784% kept QG2 ILE 89 - HN SER 82 8.64 +/- 0.26 0.885% * 0.1257% (0.34 0.02 0.02) = 0.002% QD1 LEU 73 - HN SER 82 11.73 +/- 0.39 0.146% * 0.1137% (0.31 0.02 0.02) = 0.000% QD1 LEU 63 - HN SER 82 17.60 +/- 0.36 0.012% * 0.1137% (0.31 0.02 0.02) = 0.000% QD1 LEU 104 - HN SER 82 21.60 +/- 0.52 0.004% * 0.3304% (0.90 0.02 0.02) = 0.000% QD2 LEU 115 - HN SER 82 21.41 +/- 0.57 0.004% * 0.2383% (0.65 0.02 0.02) = 0.000% Distance limit 4.22 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 = 5.24, residual support = 105.0: O QB LYS+ 81 - HN LYS+ 81 2.49 +/- 0.10 99.972% * 96.8187% (0.97 5.24 105.05) = 100.000% kept HB3 GLN 90 - HN LYS+ 81 10.49 +/- 0.43 0.019% * 0.3533% (0.92 0.02 0.02) = 0.000% HB2 MET 92 - HN LYS+ 81 14.22 +/- 1.63 0.004% * 0.1436% (0.38 0.02 0.02) = 0.000% HB3 GLN 30 - HN LYS+ 81 14.56 +/- 0.46 0.003% * 0.2013% (0.53 0.02 0.02) = 0.000% QB LYS+ 106 - HN LYS+ 81 17.23 +/- 0.65 0.001% * 0.3751% (0.98 0.02 0.02) = 0.000% QB LYS+ 33 - HN LYS+ 81 18.31 +/- 0.54 0.001% * 0.3320% (0.87 0.02 0.02) = 0.000% HB ILE 56 - HN LYS+ 81 19.43 +/- 1.11 0.000% * 0.3320% (0.87 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LYS+ 81 19.96 +/- 1.55 0.000% * 0.2779% (0.73 0.02 0.02) = 0.000% HB ILE 103 - HN LYS+ 81 22.21 +/- 0.71 0.000% * 0.2629% (0.69 0.02 0.02) = 0.000% HB3 ASP- 105 - HN LYS+ 81 24.30 +/- 0.59 0.000% * 0.2925% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LYS+ 81 28.52 +/- 0.32 0.000% * 0.2779% (0.73 0.02 0.02) = 0.000% HG3 PRO 68 - HN LYS+ 81 29.07 +/- 0.99 0.000% * 0.2476% (0.65 0.02 0.02) = 0.000% HB3 PRO 58 - HN LYS+ 81 24.86 +/- 0.86 0.000% * 0.0852% (0.22 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 800 (1.55, 7.29, 121.74 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 5.43, residual support = 105.0: QG LYS+ 81 - HN LYS+ 81 2.03 +/- 0.15 99.998% * 98.8819% (0.97 5.43 105.05) = 100.000% kept HD3 LYS+ 74 - HN LYS+ 81 13.22 +/- 0.64 0.002% * 0.1287% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 106 - HN LYS+ 81 20.11 +/- 1.27 0.000% * 0.3482% (0.92 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN LYS+ 81 20.21 +/- 0.63 0.000% * 0.3568% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN LYS+ 81 23.20 +/- 0.70 0.000% * 0.1164% (0.31 0.02 0.02) = 0.000% HG LEU 104 - HN LYS+ 81 24.85 +/- 0.45 0.000% * 0.0840% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 121 - HN LYS+ 81 27.24 +/- 1.00 0.000% * 0.0840% (0.22 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 801 (0.58, 7.29, 121.74 ppm): 9 chemical-shift based assignments, quality = 0.398, support = 5.48, residual support = 32.8: QD2 LEU 80 - HN LYS+ 81 4.82 +/- 0.58 32.470% * 78.1494% (0.53 5.75 32.78) = 65.534% kept QD1 LEU 80 - HN LYS+ 81 4.17 +/- 0.66 67.346% * 19.8155% (0.15 4.97 32.78) = 34.465% kept QD1 LEU 73 - HN LYS+ 81 12.04 +/- 0.32 0.105% * 0.4637% (0.90 0.02 0.02) = 0.001% QD1 LEU 63 - HN LYS+ 81 17.29 +/- 0.37 0.012% * 0.4637% (0.90 0.02 0.02) = 0.000% QG2 VAL 41 - HN LYS+ 81 15.24 +/- 0.31 0.026% * 0.1438% (0.28 0.02 0.02) = 0.000% QD2 LEU 63 - HN LYS+ 81 19.52 +/- 0.43 0.006% * 0.4319% (0.84 0.02 0.02) = 0.000% QD2 LEU 98 - HN LYS+ 81 14.98 +/- 0.37 0.029% * 0.0798% (0.15 0.02 0.02) = 0.000% QD2 LEU 115 - HN LYS+ 81 20.74 +/- 0.56 0.004% * 0.2927% (0.57 0.02 0.02) = 0.000% QD1 LEU 104 - HN LYS+ 81 22.28 +/- 0.56 0.003% * 0.1596% (0.31 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.05 A, kept. Peak 802 (2.91, 8.02, 121.50 ppm): 7 chemical-shift based assignments, quality = 0.573, support = 3.15, residual support = 12.5: HB2 ASP- 78 - HN GLU- 79 3.42 +/- 0.44 51.420% * 70.9238% (0.60 3.68 15.74) = 72.667% kept HB2 ASP- 76 - HN GLU- 79 3.39 +/- 0.57 48.539% * 28.2603% (0.51 1.72 4.03) = 27.333% kept HB2 ASP- 86 - HN GLU- 79 11.66 +/- 0.44 0.033% * 0.0532% (0.08 0.02 0.02) = 0.000% HB2 ASN 28 - HN GLU- 79 15.77 +/- 0.40 0.005% * 0.1615% (0.25 0.02 0.02) = 0.000% QE LYS+ 33 - HN GLU- 79 19.25 +/- 1.11 0.001% * 0.2067% (0.32 0.02 0.02) = 0.000% QE LYS+ 65 - HN GLU- 79 20.07 +/- 1.27 0.001% * 0.1092% (0.17 0.02 0.02) = 0.000% HB2 ASN 69 - HN GLU- 79 27.08 +/- 0.54 0.000% * 0.2853% (0.44 0.02 0.02) = 0.000% Distance limit 3.37 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 = 4.05, residual support = 54.3: O HB2 GLU- 79 - HN GLU- 79 2.53 +/- 0.16 99.994% * 92.2749% (0.09 4.05 54.28) = 100.000% kept HG2 PRO 52 - HN GLU- 79 14.49 +/- 1.19 0.004% * 1.3249% (0.27 0.02 0.02) = 0.000% HG3 GLU- 25 - HN GLU- 79 16.23 +/- 0.65 0.002% * 1.9118% (0.39 0.02 0.02) = 0.000% HB2 PRO 58 - HN GLU- 79 21.46 +/- 0.90 0.000% * 2.3664% (0.49 0.02 0.02) = 0.000% HB3 PHE 97 - HN GLU- 79 21.69 +/- 0.49 0.000% * 1.0081% (0.21 0.02 0.02) = 0.000% HB2 GLN 116 - HN GLU- 79 25.80 +/- 0.69 0.000% * 0.6579% (0.14 0.02 0.02) = 0.000% HB2 GLU- 100 - HN GLU- 79 28.13 +/- 0.45 0.000% * 0.4560% (0.09 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 805 (2.15, 8.02, 121.50 ppm): 6 chemical-shift based assignments, quality = 0.588, support = 3.85, residual support = 54.3: O HB3 GLU- 79 - HN GLU- 79 2.68 +/- 0.12 99.966% * 98.1924% (0.59 3.85 54.28) = 100.000% kept HB2 GLN 90 - HN GLU- 79 10.59 +/- 0.69 0.030% * 0.4039% (0.47 0.02 0.02) = 0.000% HB3 GLU- 29 - HN GLU- 79 17.30 +/- 0.63 0.001% * 0.4879% (0.56 0.02 0.02) = 0.000% HG3 GLU- 29 - HN GLU- 79 16.48 +/- 0.59 0.002% * 0.2993% (0.35 0.02 0.02) = 0.000% QB GLU- 36 - HN GLU- 79 22.06 +/- 0.35 0.000% * 0.5239% (0.60 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLU- 79 28.83 +/- 0.30 0.000% * 0.0926% (0.11 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 819 (2.79, 8.52, 119.25 ppm): 5 chemical-shift based assignments, quality = 0.487, support = 3.95, residual support = 38.4: O HB3 ASP- 78 - HN ASP- 78 3.05 +/- 0.35 99.379% * 97.1565% (0.49 3.95 38.41) = 99.994% kept QB CYS 50 - HN ASP- 78 8.24 +/- 0.55 0.357% * 0.9749% (0.97 0.02 0.02) = 0.004% QE LYS+ 74 - HN ASP- 78 8.93 +/- 1.26 0.260% * 0.9902% (0.98 0.02 0.02) = 0.003% HB2 PHE 72 - HN ASP- 78 17.22 +/- 0.52 0.004% * 0.2249% (0.22 0.02 0.02) = 0.000% HB3 ASN 69 - HN ASP- 78 27.78 +/- 0.36 0.000% * 0.6535% (0.65 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 820 (2.91, 8.52, 119.25 ppm): 7 chemical-shift based assignments, quality = 0.973, support = 5.1, residual support = 36.6: O HB2 ASP- 78 - HN ASP- 78 2.27 +/- 0.27 94.064% * 53.9816% (0.98 5.11 38.41) = 94.948% kept HB2 ASP- 76 - HN ASP- 78 4.23 +/- 0.59 5.929% * 45.5705% (0.84 5.06 3.20) = 5.052% kept HB2 ASP- 86 - HN ASP- 78 11.83 +/- 0.44 0.006% * 0.0292% (0.14 0.02 0.02) = 0.000% HB2 ASN 28 - HN ASP- 78 17.28 +/- 0.32 0.001% * 0.0887% (0.41 0.02 0.02) = 0.000% QE LYS+ 33 - HN ASP- 78 20.41 +/- 1.12 0.000% * 0.1135% (0.53 0.02 0.02) = 0.000% QE LYS+ 65 - HN ASP- 78 19.78 +/- 1.19 0.000% * 0.0600% (0.28 0.02 0.02) = 0.000% HB2 ASN 69 - HN ASP- 78 27.42 +/- 0.46 0.000% * 0.1566% (0.73 0.02 0.02) = 0.000% Distance limit 3.16 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 = 4.61, residual support = 28.6: O HA THR 77 - HN ASP- 78 3.50 +/- 0.02 99.841% * 99.6620% (0.92 4.61 28.63) = 100.000% kept HD2 PRO 93 - HN ASP- 78 11.46 +/- 0.73 0.088% * 0.1168% (0.25 0.02 0.02) = 0.000% HB2 TRP 27 - HN ASP- 78 11.88 +/- 0.33 0.066% * 0.1168% (0.25 0.02 0.02) = 0.000% HA LEU 31 - HN ASP- 78 18.37 +/- 0.27 0.005% * 0.1043% (0.22 0.02 0.02) = 0.000% Distance limit 4.05 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 = 2.41, residual support = 3.2: HA ASP- 76 - HN ASP- 78 3.49 +/- 0.09 99.999% * 99.6406% (0.95 2.41 3.20) = 100.000% kept HA LEU 67 - HN ASP- 78 24.54 +/- 1.15 0.001% * 0.3594% (0.41 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 823 (3.58, 9.27, 119.07 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 4.04, residual support = 37.8: O HA THR 77 - HN THR 77 2.77 +/- 0.02 99.913% * 99.4310% (0.98 4.04 37.77) = 100.000% kept HD2 PRO 93 - HN THR 77 9.58 +/- 0.65 0.063% * 0.2845% (0.57 0.02 0.02) = 0.000% HB2 TRP 27 - HN THR 77 11.17 +/- 0.34 0.024% * 0.2845% (0.57 0.02 0.02) = 0.000% Distance limit 3.80 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 = 0.919, support = 3.46, residual support = 16.6: HB2 ASP- 76 - HN THR 77 4.53 +/- 0.27 56.333% * 60.1810% (1.00 3.64 10.58) = 66.418% kept HB2 ASP- 78 - HN THR 77 4.75 +/- 0.27 43.624% * 39.2926% (0.76 3.10 28.63) = 33.582% kept HB2 ASN 28 - HN THR 77 16.39 +/- 0.32 0.025% * 0.0581% (0.18 0.02 0.02) = 0.000% QE LYS+ 33 - HN THR 77 19.24 +/- 1.11 0.010% * 0.0827% (0.25 0.02 0.02) = 0.000% HB2 ASN 69 - HN THR 77 25.31 +/- 0.46 0.002% * 0.3200% (0.97 0.02 0.02) = 0.000% QE LYS+ 66 - HN THR 77 21.61 +/- 0.72 0.005% * 0.0656% (0.20 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 825 (2.24, 9.27, 119.07 ppm): 11 chemical-shift based assignments, quality = 0.566, support = 3.64, residual support = 10.6: HB3 ASP- 76 - HN THR 77 4.13 +/- 0.18 95.930% * 95.2549% (0.57 3.64 10.58) = 99.981% kept HG3 MET 92 - HN THR 77 9.67 +/- 1.23 0.866% * 0.9250% (1.00 0.02 0.02) = 0.009% QG GLN 90 - HN THR 77 7.94 +/- 0.73 2.240% * 0.3155% (0.34 0.02 0.02) = 0.008% HB2 ASP- 44 - HN THR 77 9.23 +/- 0.49 0.846% * 0.1831% (0.20 0.02 0.02) = 0.002% HB2 GLU- 29 - HN THR 77 17.39 +/- 1.08 0.019% * 0.9067% (0.98 0.02 0.02) = 0.000% HB3 PHE 72 - HN THR 77 14.53 +/- 0.72 0.056% * 0.2572% (0.28 0.02 0.02) = 0.000% HB2 ASP- 105 - HN THR 77 19.16 +/- 0.50 0.010% * 0.7407% (0.80 0.02 0.02) = 0.000% HG12 ILE 119 - HN THR 77 19.04 +/- 0.82 0.011% * 0.6354% (0.69 0.02 0.02) = 0.000% QG GLU- 14 - HN THR 77 19.06 +/- 1.64 0.012% * 0.2059% (0.22 0.02 0.02) = 0.000% QG GLU- 15 - HN THR 77 19.90 +/- 1.29 0.009% * 0.1252% (0.14 0.02 0.02) = 0.000% HG2 GLU- 100 - HN THR 77 25.79 +/- 1.15 0.002% * 0.4503% (0.49 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 826 (1.32, 9.27, 119.07 ppm): 9 chemical-shift based assignments, quality = 0.607, support = 4.04, residual support = 37.8: QG2 THR 77 - HN THR 77 1.97 +/- 0.13 99.827% * 96.1043% (0.61 4.04 37.77) = 99.999% kept HB3 LEU 80 - HN THR 77 5.97 +/- 0.41 0.156% * 0.3227% (0.41 0.02 0.02) = 0.001% QB ALA 88 - HN THR 77 10.51 +/- 0.32 0.005% * 0.7425% (0.95 0.02 0.02) = 0.000% HB3 ASP- 44 - HN THR 77 9.20 +/- 0.33 0.011% * 0.1747% (0.22 0.02 0.02) = 0.000% HB2 LEU 31 - HN THR 77 16.25 +/- 0.37 0.000% * 0.4444% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN THR 77 17.68 +/- 0.90 0.000% * 0.5078% (0.65 0.02 0.02) = 0.000% HB2 LEU 63 - HN THR 77 16.02 +/- 0.44 0.000% * 0.2423% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN THR 77 24.58 +/- 0.55 0.000% * 0.7039% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN THR 77 27.29 +/- 0.36 0.000% * 0.7575% (0.97 0.02 0.02) = 0.000% Distance limit 3.21 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 = 0.987, residual support = 1.97: QB ALA 47 - HN THR 77 4.27 +/- 0.17 99.658% * 96.4603% (0.90 0.99 1.97) = 99.995% kept QG1 VAL 42 - HN THR 77 11.79 +/- 0.51 0.236% * 1.7449% (0.80 0.02 0.02) = 0.004% QB ALA 64 - HN THR 77 13.85 +/- 0.51 0.089% * 0.8178% (0.38 0.02 0.02) = 0.001% HG2 LYS+ 112 - HN THR 77 18.47 +/- 1.29 0.017% * 0.9770% (0.45 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.13 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 2.93 +/- 0.01 99.944% * 99.3915% (0.97 5.14 83.13) = 100.000% kept HD3 PRO 58 - HN VAL 75 12.74 +/- 1.00 0.017% * 0.3926% (0.98 0.02 0.02) = 0.000% HA ALA 61 - HN VAL 75 11.05 +/- 0.56 0.037% * 0.1366% (0.34 0.02 0.02) = 0.000% HD2 PRO 68 - HN VAL 75 17.91 +/- 1.31 0.002% * 0.0793% (0.20 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 829 (2.28, 8.53, 128.95 ppm): 9 chemical-shift based assignments, quality = 0.867, support = 0.75, residual support = 0.749: HB2 ASP- 44 - HN VAL 75 4.02 +/- 0.46 98.430% * 87.0932% (0.87 0.75 0.75) = 99.966% kept HB3 PHE 72 - HN VAL 75 8.79 +/- 0.53 1.112% * 2.0462% (0.76 0.02 0.02) = 0.027% QG GLN 90 - HN VAL 75 12.10 +/- 0.86 0.173% * 1.8392% (0.69 0.02 0.02) = 0.004% QG GLU- 15 - HN VAL 75 14.99 +/- 1.35 0.052% * 2.5328% (0.95 0.02 0.02) = 0.002% QG GLU- 14 - HN VAL 75 14.78 +/- 1.43 0.049% * 2.2364% (0.84 0.02 0.02) = 0.001% HG2 MET 92 - HN VAL 75 12.59 +/- 0.60 0.127% * 0.4689% (0.18 0.02 0.02) = 0.001% HG12 ILE 119 - HN VAL 75 15.11 +/- 0.88 0.046% * 0.9133% (0.34 0.02 0.02) = 0.000% QB MET 11 - HN VAL 75 23.94 +/- 2.75 0.004% * 2.4012% (0.90 0.02 0.02) = 0.000% HG3 GLU- 36 - HN VAL 75 20.72 +/- 0.39 0.006% * 0.4689% (0.18 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.06 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 830 (1.43, 8.53, 128.95 ppm): 14 chemical-shift based assignments, quality = 0.208, support = 4.2, residual support = 26.7: HB3 LYS+ 74 - HN VAL 75 4.15 +/- 0.16 87.117% * 50.7214% (0.20 4.27 27.23) = 97.939% kept HG LEU 73 - HN VAL 75 7.81 +/- 0.31 2.104% * 40.4731% (0.76 0.88 0.10) = 1.888% kept HG LEU 80 - HN VAL 75 7.20 +/- 0.96 4.259% * 1.0417% (0.87 0.02 0.55) = 0.098% HB2 LEU 80 - HN VAL 75 6.80 +/- 0.74 5.251% * 0.4096% (0.34 0.02 0.55) = 0.048% QB ALA 61 - HN VAL 75 10.12 +/- 0.65 0.458% * 1.1771% (0.98 0.02 0.02) = 0.012% QB ALA 110 - HN VAL 75 10.82 +/- 0.52 0.296% * 1.0030% (0.84 0.02 0.02) = 0.007% HG12 ILE 19 - HN VAL 75 10.85 +/- 0.30 0.281% * 0.9177% (0.76 0.02 0.02) = 0.006% QG LYS+ 66 - HN VAL 75 15.60 +/- 0.72 0.033% * 1.1085% (0.92 0.02 0.02) = 0.001% HB3 LEU 67 - HN VAL 75 16.09 +/- 1.09 0.029% * 1.1982% (1.00 0.02 0.02) = 0.001% HB3 LEU 115 - HN VAL 75 13.37 +/- 0.63 0.084% * 0.3339% (0.28 0.02 0.02) = 0.001% HG LEU 40 - HN VAL 75 14.98 +/- 0.96 0.044% * 0.3339% (0.28 0.02 0.02) = 0.000% HG LEU 67 - HN VAL 75 16.46 +/- 0.82 0.024% * 0.2376% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN VAL 75 21.16 +/- 1.06 0.005% * 0.7768% (0.65 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN VAL 75 18.25 +/- 2.04 0.015% * 0.2674% (0.22 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.03 A, kept. Peak 831 (1.26, 8.53, 128.95 ppm): 10 chemical-shift based assignments, quality = 0.448, support = 5.54, residual support = 27.2: HG2 LYS+ 74 - HN VAL 75 2.87 +/- 0.63 99.172% * 95.1035% (0.45 5.54 27.23) = 99.995% kept QG2 ILE 56 - HN VAL 75 7.94 +/- 1.15 0.514% * 0.6646% (0.87 0.02 0.02) = 0.004% QB ALA 91 - HN VAL 75 10.11 +/- 0.40 0.108% * 0.7394% (0.97 0.02 0.02) = 0.001% HG13 ILE 19 - HN VAL 75 10.80 +/- 0.37 0.063% * 0.5263% (0.69 0.02 0.02) = 0.000% QB ALA 34 - HN VAL 75 11.84 +/- 0.25 0.038% * 0.5263% (0.69 0.02 0.02) = 0.000% QG2 THR 23 - HN VAL 75 11.16 +/- 0.44 0.056% * 0.2614% (0.34 0.02 0.02) = 0.000% QG2 THR 39 - HN VAL 75 13.76 +/- 0.43 0.015% * 0.7394% (0.97 0.02 0.02) = 0.000% HG LEU 71 - HN VAL 75 12.41 +/- 1.22 0.031% * 0.3150% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN VAL 75 19.54 +/- 0.91 0.002% * 0.3730% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN VAL 75 22.98 +/- 0.49 0.001% * 0.7510% (0.98 0.02 0.02) = 0.000% Distance limit 4.26 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 = 0.909, support = 4.52, residual support = 78.6: O HB VAL 75 - HN VAL 75 2.80 +/- 0.54 88.996% * 58.0624% (0.95 4.38 83.13) = 91.958% kept HG3 LYS+ 74 - HN VAL 75 4.30 +/- 0.43 10.947% * 41.2807% (0.49 6.06 27.23) = 8.042% kept QD1 LEU 67 - HN VAL 75 12.78 +/- 0.99 0.018% * 0.2033% (0.73 0.02 0.02) = 0.000% QD2 LEU 40 - HN VAL 75 13.36 +/- 0.64 0.012% * 0.2140% (0.76 0.02 0.02) = 0.000% QG2 ILE 103 - HN VAL 75 13.41 +/- 0.59 0.013% * 0.1698% (0.61 0.02 0.02) = 0.000% QD1 ILE 119 - HN VAL 75 12.91 +/- 0.53 0.014% * 0.0698% (0.25 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.06 A, kept. Peak 833 (0.76, 8.53, 128.95 ppm): 9 chemical-shift based assignments, quality = 0.669, support = 0.48, residual support = 1.84: QG2 THR 46 - HN VAL 75 3.62 +/- 0.37 91.994% * 22.3155% (0.69 0.39 2.02) = 90.889% kept QD2 LEU 73 - HN VAL 75 6.88 +/- 0.83 3.167% * 53.6288% (0.41 1.58 0.10) = 7.519% kept QG1 VAL 43 - HN VAL 75 7.21 +/- 0.25 1.716% * 18.8936% (0.97 0.24 0.02) = 1.436% kept QG2 VAL 18 - HN VAL 75 7.12 +/- 0.82 2.185% * 1.3222% (0.80 0.02 0.02) = 0.128% QD1 ILE 19 - HN VAL 75 9.02 +/- 0.49 0.451% * 0.5632% (0.34 0.02 0.02) = 0.011% HG LEU 31 - HN VAL 75 10.24 +/- 0.48 0.231% * 0.9348% (0.57 0.02 0.02) = 0.010% QG1 VAL 41 - HN VAL 75 12.38 +/- 0.32 0.068% * 1.6475% (1.00 0.02 0.02) = 0.005% QD1 ILE 56 - HN VAL 75 10.54 +/- 0.51 0.176% * 0.3268% (0.20 0.02 0.02) = 0.003% QD2 LEU 104 - HN VAL 75 16.15 +/- 0.37 0.014% * 0.3676% (0.22 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 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 3.39 +/- 0.49 99.924% * 99.6790% (0.92 5.14 83.13) = 100.000% kept QD1 LEU 115 - HN VAL 75 11.73 +/- 0.59 0.076% * 0.3210% (0.76 0.02 0.02) = 0.000% Distance limit 4.30 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 = 4.99, residual support = 83.1: QG2 VAL 75 - HN VAL 75 2.87 +/- 0.45 99.424% * 99.5163% (0.49 4.99 83.13) = 99.999% kept QD1 ILE 89 - HN VAL 75 7.77 +/- 0.78 0.427% * 0.2043% (0.25 0.02 0.02) = 0.001% QG2 VAL 42 - HN VAL 75 9.47 +/- 0.82 0.149% * 0.2794% (0.34 0.02 0.02) = 0.000% Distance limit 3.73 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 = 0.651, support = 4.32, residual support = 165.4: O HB3 LYS+ 74 - HN LYS+ 74 2.63 +/- 0.20 65.363% * 81.5239% (0.71 4.21 178.27) = 90.683% kept HB3 LEU 73 - HN LYS+ 74 2.93 +/- 0.13 34.073% * 16.0646% (0.11 5.36 40.21) = 9.315% kept HG12 ILE 19 - HN LYS+ 74 6.48 +/- 0.25 0.321% * 0.2355% (0.43 0.02 9.67) = 0.001% HB2 LEU 80 - HN LYS+ 74 8.95 +/- 0.57 0.048% * 0.3748% (0.68 0.02 0.02) = 0.000% HG LEU 80 - HN LYS+ 74 8.42 +/- 0.89 0.077% * 0.1890% (0.34 0.02 0.02) = 0.000% QB ALA 61 - HN LYS+ 74 9.42 +/- 0.83 0.037% * 0.1199% (0.22 0.02 0.02) = 0.000% HB VAL 42 - HN LYS+ 74 8.76 +/- 0.50 0.053% * 0.0768% (0.14 0.02 0.02) = 0.000% QB LEU 98 - HN LYS+ 74 12.80 +/- 0.48 0.005% * 0.3368% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LYS+ 74 12.10 +/- 0.97 0.009% * 0.0968% (0.18 0.02 0.02) = 0.000% QB ALA 110 - HN LYS+ 74 13.58 +/- 0.57 0.004% * 0.2043% (0.37 0.02 0.02) = 0.000% QB ALA 12 - HN LYS+ 74 16.25 +/- 1.45 0.001% * 0.2355% (0.43 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LYS+ 74 13.43 +/- 1.31 0.004% * 0.0768% (0.14 0.02 0.02) = 0.000% HB3 LEU 67 - HN LYS+ 74 13.75 +/- 0.90 0.004% * 0.0768% (0.14 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN LYS+ 74 19.04 +/- 2.34 0.001% * 0.3883% (0.71 0.02 0.02) = 0.000% Distance limit 3.14 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 = 5.54, residual support = 40.2: QD2 LEU 73 - HN LYS+ 74 4.03 +/- 0.13 99.107% * 97.1515% (0.20 5.54 40.21) = 99.997% kept HG LEU 31 - HN LYS+ 74 9.16 +/- 0.34 0.744% * 0.2209% (0.12 0.02 0.02) = 0.002% QD1 ILE 56 - HN LYS+ 74 12.37 +/- 0.59 0.122% * 0.6635% (0.37 0.02 0.02) = 0.001% QD2 LEU 123 - HN LYS+ 74 17.07 +/- 0.79 0.018% * 0.7140% (0.40 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN LYS+ 74 19.31 +/- 0.82 0.008% * 1.2500% (0.70 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 1 structures by 0.35 A, kept. Peak 838 (1.70, 8.48, 121.30 ppm): 10 chemical-shift based assignments, quality = 0.636, support = 5.54, residual support = 40.2: HB2 LEU 73 - HN LYS+ 74 3.38 +/- 0.41 99.860% * 97.9010% (0.64 5.54 40.21) = 100.000% kept QG1 ILE 56 - HN LYS+ 74 11.96 +/- 0.70 0.069% * 0.2230% (0.40 0.02 0.02) = 0.000% QD LYS+ 106 - HN LYS+ 74 15.41 +/- 1.15 0.015% * 0.3904% (0.70 0.02 0.02) = 0.000% HB3 MET 92 - HN LYS+ 74 15.85 +/- 0.36 0.011% * 0.3010% (0.54 0.02 0.02) = 0.000% HG3 PRO 93 - HN LYS+ 74 14.02 +/- 0.77 0.024% * 0.1344% (0.24 0.02 0.02) = 0.000% QD LYS+ 99 - HN LYS+ 74 16.93 +/- 0.84 0.008% * 0.3930% (0.71 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN LYS+ 74 17.78 +/- 0.74 0.006% * 0.1766% (0.32 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN LYS+ 74 22.22 +/- 0.50 0.002% * 0.2548% (0.46 0.02 0.02) = 0.000% HB2 LEU 123 - HN LYS+ 74 20.45 +/- 1.20 0.003% * 0.1478% (0.27 0.02 0.02) = 0.000% QD LYS+ 102 - HN LYS+ 74 19.70 +/- 0.76 0.003% * 0.0779% (0.14 0.02 0.02) = 0.000% Distance limit 4.16 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 = 0.456, support = 0.0198, residual support = 0.0198: HB2 LEU 71 - HN LYS+ 74 9.36 +/- 0.33 60.652% * 5.8297% (0.27 0.02 0.02) = 42.720% kept HB VAL 41 - HN LYS+ 74 12.16 +/- 0.43 12.824% * 15.4986% (0.71 0.02 0.02) = 24.013% kept QB LYS+ 66 - HN LYS+ 74 13.94 +/- 0.43 5.596% * 14.9905% (0.68 0.02 0.02) = 10.135% kept QB LYS+ 65 - HN LYS+ 74 12.60 +/- 0.53 10.664% * 6.3858% (0.29 0.02 0.02) = 8.228% kept HG2 PRO 93 - HN LYS+ 74 14.51 +/- 0.75 4.609% * 11.8708% (0.54 0.02 0.02) = 6.611% kept HG12 ILE 103 - HN LYS+ 74 16.13 +/- 0.52 2.340% * 14.6936% (0.67 0.02 0.02) = 4.155% kept HB3 PRO 52 - HN LYS+ 74 17.42 +/- 0.76 1.514% * 11.2793% (0.51 0.02 0.02) = 2.063% kept HG LEU 123 - HN LYS+ 74 19.34 +/- 0.65 0.790% * 11.2793% (0.51 0.02 0.02) = 1.077% kept QB LYS+ 102 - HN LYS+ 74 18.56 +/- 0.61 1.010% * 8.1723% (0.37 0.02 0.02) = 0.998% Distance limit 4.39 A violated in 20 structures by 4.23 A, eliminated. Peak unassigned. Peak 840 (2.28, 8.95, 120.59 ppm): 9 chemical-shift based assignments, quality = 0.779, support = 4.64, residual support = 35.1: HB3 PHE 72 - HN LEU 73 3.66 +/- 0.30 69.710% * 70.3236% (0.76 5.13 40.05) = 85.306% kept HB2 ASP- 44 - HN LEU 73 4.27 +/- 0.30 29.917% * 28.2213% (0.87 1.81 6.32) = 14.692% kept QG GLU- 15 - HN LEU 73 10.39 +/- 1.56 0.203% * 0.3393% (0.95 0.02 0.02) = 0.001% QG GLU- 14 - HN LEU 73 11.71 +/- 1.32 0.092% * 0.2996% (0.84 0.02 0.02) = 0.000% HG12 ILE 119 - HN LEU 73 12.55 +/- 1.02 0.052% * 0.1224% (0.34 0.02 0.02) = 0.000% QG GLN 90 - HN LEU 73 16.92 +/- 0.83 0.008% * 0.2464% (0.69 0.02 0.02) = 0.000% QB MET 11 - HN LEU 73 20.20 +/- 2.54 0.004% * 0.3217% (0.90 0.02 0.02) = 0.000% HG3 GLU- 36 - HN LEU 73 15.98 +/- 0.54 0.010% * 0.0628% (0.18 0.02 0.02) = 0.000% HG2 MET 92 - HN LEU 73 17.54 +/- 0.51 0.006% * 0.0628% (0.18 0.02 0.02) = 0.000% Distance limit 4.34 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 = 6.11, residual support = 166.9: O HB2 LEU 73 - HN LEU 73 3.09 +/- 0.21 99.848% * 97.9933% (0.99 6.11 166.89) = 100.000% kept QD LYS+ 106 - HN LEU 73 12.79 +/- 1.07 0.025% * 0.2902% (0.90 0.02 0.02) = 0.000% QD LYS+ 99 - HN LEU 73 13.11 +/- 0.83 0.019% * 0.2807% (0.87 0.02 0.02) = 0.000% QG1 ILE 56 - HN LEU 73 10.86 +/- 0.56 0.058% * 0.0807% (0.25 0.02 0.02) = 0.000% HG3 PRO 93 - HN LEU 73 14.44 +/- 0.63 0.011% * 0.2223% (0.69 0.02 0.02) = 0.000% HB3 MET 92 - HN LEU 73 16.04 +/- 0.44 0.006% * 0.3207% (0.99 0.02 0.02) = 0.000% HB2 LEU 123 - HN LEU 73 16.57 +/- 1.07 0.006% * 0.2350% (0.73 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN LEU 73 13.57 +/- 0.78 0.017% * 0.0567% (0.18 0.02 0.02) = 0.000% QD LYS+ 102 - HN LEU 73 16.55 +/- 0.82 0.004% * 0.1575% (0.49 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN LEU 73 20.43 +/- 0.35 0.001% * 0.3061% (0.95 0.02 0.02) = 0.000% QD LYS+ 38 - HN LEU 73 16.38 +/- 0.46 0.005% * 0.0567% (0.18 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 842 (1.40, 8.95, 120.59 ppm): 15 chemical-shift based assignments, quality = 0.447, support = 5.33, residual support = 124.8: O HB3 LEU 73 - HN LEU 73 3.86 +/- 0.04 62.578% * 35.9177% (0.41 6.13 166.89) = 73.429% kept HB VAL 42 - HN LEU 73 4.39 +/- 0.49 32.170% * 21.2183% (0.49 3.06 2.31) = 22.300% kept HB3 LYS+ 74 - HN LEU 73 6.37 +/- 0.24 3.173% * 41.1252% (0.87 3.33 40.21) = 4.263% kept HG12 ILE 19 - HN LEU 73 7.49 +/- 0.32 1.222% * 0.0792% (0.28 0.02 5.43) = 0.003% QB LEU 98 - HN LEU 73 9.56 +/- 0.45 0.288% * 0.2844% (1.00 0.02 0.02) = 0.003% HG3 LYS+ 33 - HN LEU 73 10.68 +/- 0.39 0.141% * 0.1614% (0.57 0.02 0.02) = 0.001% HB2 LEU 80 - HN LEU 73 11.52 +/- 0.45 0.092% * 0.1958% (0.69 0.02 0.02) = 0.001% HG3 LYS+ 65 - HN LEU 73 12.29 +/- 0.89 0.070% * 0.1387% (0.49 0.02 0.02) = 0.000% HG LEU 80 - HN LEU 73 11.03 +/- 0.93 0.131% * 0.0564% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN LEU 73 15.15 +/- 2.46 0.028% * 0.2381% (0.84 0.02 0.02) = 0.000% QB ALA 12 - HN LEU 73 16.43 +/- 1.12 0.012% * 0.2631% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LEU 73 13.14 +/- 0.74 0.044% * 0.0635% (0.22 0.02 0.02) = 0.000% QB ALA 110 - HN LEU 73 13.20 +/- 0.49 0.040% * 0.0635% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LEU 73 18.09 +/- 0.86 0.006% * 0.1070% (0.38 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LEU 73 19.11 +/- 0.55 0.004% * 0.0880% (0.31 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.08 A, kept. Peak 843 (0.78, 8.95, 120.59 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 7.87, residual support = 166.9: QD2 LEU 73 - HN LEU 73 2.86 +/- 0.60 91.878% * 99.1804% (0.98 7.87 166.89) = 99.992% kept QG1 VAL 43 - HN LEU 73 5.15 +/- 0.35 4.435% * 0.0965% (0.38 0.02 7.61) = 0.005% QG2 VAL 18 - HN LEU 73 5.44 +/- 0.56 3.147% * 0.0509% (0.20 0.02 0.02) = 0.002% HG LEU 31 - HN LEU 73 8.21 +/- 0.60 0.262% * 0.2566% (1.00 0.02 3.27) = 0.001% QG1 VAL 41 - HN LEU 73 8.40 +/- 0.27 0.228% * 0.1456% (0.57 0.02 0.02) = 0.000% QD1 ILE 56 - HN LEU 73 11.18 +/- 0.48 0.043% * 0.2059% (0.80 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN LEU 73 15.31 +/- 0.88 0.007% * 0.0641% (0.25 0.02 0.02) = 0.000% Distance limit 3.77 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 = 6.11, residual support = 166.8: QD1 LEU 73 - HN LEU 73 4.15 +/- 0.07 81.148% * 98.0350% (0.57 6.11 166.89) = 99.920% kept QD1 LEU 63 - HN LEU 73 6.30 +/- 0.58 7.722% * 0.3209% (0.57 0.02 0.02) = 0.031% QG2 VAL 41 - HN LEU 73 6.41 +/- 0.29 6.263% * 0.3438% (0.61 0.02 0.02) = 0.027% QD2 LEU 63 - HN LEU 73 7.80 +/- 0.69 2.124% * 0.5668% (1.00 0.02 0.02) = 0.015% QD2 LEU 98 - HN LEU 73 8.21 +/- 0.35 1.404% * 0.2330% (0.41 0.02 0.02) = 0.004% QD1 LEU 80 - HN LEU 73 10.04 +/- 1.22 0.586% * 0.2330% (0.41 0.02 0.02) = 0.002% QD2 LEU 80 - HN LEU 73 9.57 +/- 0.75 0.623% * 0.1262% (0.22 0.02 0.02) = 0.001% QD2 LEU 115 - HN LEU 73 12.32 +/- 0.88 0.131% * 0.1413% (0.25 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.03 A, kept. Peak 845 (0.39, 8.95, 120.59 ppm): 4 chemical-shift based assignments, quality = 0.507, support = 1.25, residual support = 1.86: QG1 VAL 42 - HN LEU 73 3.51 +/- 0.63 91.033% * 26.5471% (0.45 1.09 2.31) = 78.891% kept QB ALA 64 - HN LEU 73 5.68 +/- 0.34 8.900% * 72.6504% (0.73 1.85 0.20) = 21.107% kept QB ALA 47 - HN LEU 73 12.82 +/- 0.30 0.056% * 0.6128% (0.57 0.02 0.02) = 0.001% HG2 LYS+ 112 - HN LEU 73 17.07 +/- 1.07 0.010% * 0.1896% (0.18 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.02 A, kept. Peak 846 (0.07, 8.95, 120.59 ppm): 4 chemical-shift based assignments, quality = 0.269, support = 1.93, residual support = 7.49: QG2 VAL 43 - HN LEU 73 4.93 +/- 0.43 58.089% * 91.9391% (0.25 1.99 7.61) = 97.231% kept QD2 LEU 31 - HN LEU 73 5.38 +/- 0.57 39.249% * 3.7070% (1.00 0.02 3.27) = 2.649% kept QG2 VAL 83 - HN LEU 73 8.64 +/- 0.52 2.093% * 2.6919% (0.73 0.02 0.02) = 0.103% QD1 ILE 89 - HN LEU 73 10.80 +/- 0.71 0.569% * 1.6620% (0.45 0.02 0.02) = 0.017% Distance limit 4.39 A violated in 1 structures by 0.18 A, kept. Peak 847 (2.84, 9.36, 127.59 ppm): 4 chemical-shift based assignments, quality = 0.537, support = 4.99, residual support = 85.5: O HB2 PHE 72 - HN PHE 72 2.68 +/- 0.51 97.538% * 49.6933% (0.53 5.04 86.61) = 97.591% kept HA ALA 64 - HN PHE 72 5.59 +/- 0.38 2.384% * 50.1748% (0.97 2.78 42.25) = 2.409% kept HB3 ASN 69 - HN PHE 72 9.80 +/- 0.28 0.067% * 0.0578% (0.15 0.02 0.02) = 0.000% HB3 ASN 35 - HN PHE 72 13.55 +/- 0.34 0.010% * 0.0741% (0.20 0.02 0.02) = 0.000% Distance limit 3.62 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 = 5.29, residual support = 86.6: O HB3 PHE 72 - HN PHE 72 3.36 +/- 0.46 94.574% * 97.6208% (0.76 5.29 86.61) = 99.974% kept QG GLU- 15 - HN PHE 72 6.93 +/- 1.63 4.419% * 0.4571% (0.95 0.02 0.02) = 0.022% HB2 ASP- 44 - HN PHE 72 8.21 +/- 0.30 0.558% * 0.4191% (0.87 0.02 0.02) = 0.003% QG GLU- 14 - HN PHE 72 9.35 +/- 1.23 0.372% * 0.4036% (0.84 0.02 0.02) = 0.002% HG12 ILE 119 - HN PHE 72 13.29 +/- 1.11 0.034% * 0.1648% (0.34 0.02 0.02) = 0.000% QB MET 11 - HN PHE 72 17.05 +/- 2.42 0.012% * 0.4334% (0.90 0.02 0.02) = 0.000% HG3 GLU- 36 - HN PHE 72 13.67 +/- 0.97 0.027% * 0.0846% (0.18 0.02 0.02) = 0.000% QG GLN 90 - HN PHE 72 20.76 +/- 0.86 0.002% * 0.3319% (0.69 0.02 0.02) = 0.000% HG2 MET 92 - HN PHE 72 21.71 +/- 0.53 0.002% * 0.0846% (0.18 0.02 0.02) = 0.000% Distance limit 4.17 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 = 0.987, support = 4.0, residual support = 19.7: HG LEU 71 - HN PHE 72 4.43 +/- 0.91 60.286% * 90.5102% (0.99 4.11 20.25) = 97.305% kept HG13 ILE 19 - HN PHE 72 6.02 +/- 0.91 20.896% * 4.2255% (0.95 0.20 0.02) = 1.575% kept QG2 THR 39 - HN PHE 72 5.62 +/- 0.47 17.913% * 3.4883% (0.65 0.24 0.02) = 1.114% kept HG2 LYS+ 74 - HN PHE 72 10.39 +/- 0.95 0.563% * 0.4436% (1.00 0.02 0.02) = 0.004% HG3 LYS+ 99 - HN PHE 72 12.92 +/- 0.88 0.115% * 0.4446% (1.00 0.02 0.02) = 0.001% QG2 ILE 56 - HN PHE 72 12.49 +/- 0.94 0.154% * 0.0990% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN PHE 72 15.18 +/- 0.39 0.040% * 0.1668% (0.38 0.02 0.02) = 0.000% QB ALA 91 - HN PHE 72 18.25 +/- 0.32 0.014% * 0.2876% (0.65 0.02 0.02) = 0.000% HG12 ILE 89 - HN PHE 72 18.33 +/- 0.74 0.014% * 0.1828% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 111 - HN PHE 72 21.92 +/- 0.46 0.005% * 0.1516% (0.34 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.19 A, kept. Peak 850 (0.96, 9.36, 127.59 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 5.43, residual support = 20.2: QD2 LEU 71 - HN PHE 72 2.96 +/- 0.36 92.279% * 98.6877% (0.97 5.43 20.25) = 99.990% kept QD1 LEU 67 - HN PHE 72 6.25 +/- 1.57 7.362% * 0.1162% (0.31 0.02 35.56) = 0.009% QD2 LEU 40 - HN PHE 72 8.33 +/- 0.60 0.254% * 0.1046% (0.28 0.02 0.02) = 0.000% QG2 ILE 119 - HN PHE 72 11.78 +/- 0.85 0.030% * 0.3632% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN PHE 72 10.61 +/- 0.66 0.049% * 0.1980% (0.53 0.02 0.02) = 0.000% QD1 ILE 103 - HN PHE 72 13.50 +/- 0.46 0.013% * 0.3755% (1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HN PHE 72 13.42 +/- 0.45 0.013% * 0.1547% (0.41 0.02 0.02) = 0.000% Distance limit 3.73 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 = 0.47, support = 1.49, residual support = 16.0: HA VAL 18 - HN PHE 72 4.47 +/- 0.43 70.596% * 26.8401% (0.31 1.49 6.25) = 66.623% kept HA VAL 70 - HN PHE 72 5.88 +/- 0.21 13.546% * 69.3504% (0.80 1.49 35.81) = 33.031% kept HA1 GLY 16 - HN PHE 72 7.19 +/- 1.65 14.910% * 0.6126% (0.53 0.02 0.02) = 0.321% HB2 SER 37 - HN PHE 72 10.64 +/- 0.63 0.398% * 1.0101% (0.87 0.02 0.02) = 0.014% HA LYS+ 33 - HN PHE 72 10.69 +/- 0.40 0.393% * 0.5668% (0.49 0.02 0.02) = 0.008% HA GLU- 29 - HN PHE 72 12.97 +/- 0.35 0.122% * 0.3972% (0.34 0.02 0.02) = 0.002% HA GLN 116 - HN PHE 72 16.97 +/- 0.69 0.025% * 0.9324% (0.80 0.02 0.02) = 0.001% HB2 SER 82 - HN PHE 72 19.72 +/- 0.70 0.010% * 0.2904% (0.25 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.05 A, kept. Peak 852 (2.20, 8.15, 128.27 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 6.24, residual support = 32.9: HB VAL 70 - HN LEU 71 4.03 +/- 0.07 97.921% * 98.9296% (0.98 6.24 32.90) = 99.997% kept QG GLN 17 - HN LEU 71 10.83 +/- 1.14 0.359% * 0.3225% (1.00 0.02 0.02) = 0.001% HB2 MET 96 - HN LEU 71 9.89 +/- 0.36 0.459% * 0.2091% (0.65 0.02 0.02) = 0.001% HG2 GLU- 100 - HN LEU 71 9.68 +/- 1.35 0.797% * 0.0720% (0.22 0.02 0.02) = 0.001% HB2 LYS+ 38 - HN LEU 71 9.96 +/- 0.36 0.447% * 0.0899% (0.28 0.02 0.02) = 0.000% HB2 GLU- 25 - HN LEU 71 19.10 +/- 0.44 0.009% * 0.3204% (0.99 0.02 0.02) = 0.000% HB3 ASP- 76 - HN LEU 71 19.34 +/- 0.31 0.008% * 0.0566% (0.18 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 853 (1.81, 8.15, 128.27 ppm): 8 chemical-shift based assignments, quality = 0.98, support = 6.32, residual support = 137.7: O HB2 LEU 71 - HN LEU 71 2.68 +/- 0.16 99.382% * 98.4686% (0.98 6.32 137.65) = 99.999% kept HB VAL 41 - HN LEU 71 6.55 +/- 0.25 0.504% * 0.1426% (0.45 0.02 4.00) = 0.001% QB LYS+ 66 - HN LEU 71 9.57 +/- 0.65 0.058% * 0.2057% (0.65 0.02 0.02) = 0.000% QB LYS+ 65 - HN LEU 71 11.58 +/- 0.22 0.016% * 0.3152% (0.99 0.02 0.02) = 0.000% QB LYS+ 102 - HN LEU 71 12.37 +/- 1.03 0.012% * 0.3173% (1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HN LEU 71 11.97 +/- 1.09 0.015% * 0.1673% (0.53 0.02 0.02) = 0.000% HG12 ILE 103 - HN LEU 71 12.28 +/- 0.52 0.012% * 0.0981% (0.31 0.02 0.02) = 0.000% HG2 PRO 93 - HN LEU 71 19.79 +/- 0.59 0.001% * 0.2852% (0.90 0.02 0.02) = 0.000% Distance limit 3.20 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 = 0.987, support = 5.82, residual support = 136.1: HG LEU 71 - HN LEU 71 4.23 +/- 0.71 16.346% * 98.1193% (0.99 5.88 137.65) = 98.876% kept QG2 THR 39 - HN LEU 71 2.89 +/- 0.32 83.377% * 0.2177% (0.65 0.02 0.02) = 1.119% kept HG3 LYS+ 99 - HN LEU 71 8.56 +/- 0.91 0.167% * 0.3366% (1.00 0.02 0.02) = 0.003% HG13 ILE 19 - HN LEU 71 10.01 +/- 1.03 0.070% * 0.3184% (0.95 0.02 0.02) = 0.001% HG2 LYS+ 74 - HN LEU 71 13.79 +/- 0.93 0.010% * 0.3358% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN LEU 71 11.62 +/- 0.31 0.021% * 0.1263% (0.38 0.02 0.02) = 0.000% QG2 ILE 56 - HN LEU 71 14.13 +/- 0.85 0.007% * 0.0749% (0.22 0.02 0.02) = 0.000% QB ALA 91 - HN LEU 71 19.86 +/- 0.76 0.001% * 0.2177% (0.65 0.02 0.02) = 0.000% HG12 ILE 89 - HN LEU 71 19.16 +/- 0.65 0.001% * 0.1384% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 111 - HN LEU 71 22.37 +/- 0.53 0.000% * 0.1148% (0.34 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.01 A, kept. Peak 856 (0.86, 8.15, 128.27 ppm): 7 chemical-shift based assignments, quality = 0.915, support = 5.84, residual support = 80.1: QG1 VAL 70 - HN LEU 71 3.95 +/- 0.16 53.475% * 50.1036% (0.98 5.46 32.90) = 54.944% kept QD1 LEU 71 - HN LEU 71 4.04 +/- 0.49 44.565% * 49.2961% (0.84 6.31 137.65) = 45.050% kept HB3 LEU 63 - HN LEU 71 8.18 +/- 1.32 1.074% * 0.1286% (0.69 0.02 0.02) = 0.003% QG1 VAL 18 - HN LEU 71 8.90 +/- 1.05 0.522% * 0.1872% (1.00 0.02 0.02) = 0.002% QD1 LEU 123 - HN LEU 71 10.14 +/- 1.36 0.266% * 0.1564% (0.84 0.02 0.02) = 0.001% HB3 LEU 104 - HN LEU 71 11.48 +/- 0.49 0.089% * 0.0911% (0.49 0.02 0.02) = 0.000% QG1 VAL 108 - HN LEU 71 16.58 +/- 0.33 0.010% * 0.0370% (0.20 0.02 0.02) = 0.000% Distance limit 3.78 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 = 6.45, residual support = 32.9: QG2 VAL 70 - HN LEU 71 2.19 +/- 0.16 100.000% *100.0000% (0.73 6.45 32.90) = 100.000% kept Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 858 (2.19, 7.98, 124.64 ppm): 6 chemical-shift based assignments, quality = 0.764, support = 4.31, residual support = 81.7: O HB VAL 70 - HN VAL 70 2.56 +/- 0.27 99.914% * 98.3056% (0.76 4.31 81.70) = 100.000% kept QG GLN 17 - HN VAL 70 9.48 +/- 1.24 0.064% * 0.4982% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN VAL 70 11.50 +/- 0.56 0.014% * 0.3377% (0.57 0.02 0.02) = 0.000% HB2 MET 96 - HN VAL 70 13.40 +/- 0.32 0.006% * 0.2035% (0.34 0.02 0.02) = 0.000% HB2 GLU- 25 - HN VAL 70 22.59 +/- 0.88 0.000% * 0.5506% (0.92 0.02 0.02) = 0.000% HG3 GLU- 29 - HN VAL 70 18.51 +/- 1.75 0.001% * 0.1045% (0.18 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.01 A, kept. Peak 859 (1.44, 7.98, 124.64 ppm): 11 chemical-shift based assignments, quality = 0.739, support = 0.451, residual support = 5.09: HB3 LEU 67 - HN VAL 70 4.21 +/- 1.27 71.451% * 14.3242% (0.87 0.24 0.35) = 57.631% kept HG LEU 67 - HN VAL 70 5.64 +/- 0.96 16.272% * 26.9849% (0.49 0.80 0.35) = 24.725% kept HG LEU 40 - HN VAL 70 6.79 +/- 0.73 8.012% * 31.6730% (0.61 0.75 33.62) = 14.289% kept QG LYS+ 66 - HN VAL 70 8.56 +/- 0.86 2.835% * 20.4818% (0.98 0.30 0.02) = 3.269% kept HG LEU 73 - HN VAL 70 9.76 +/- 0.31 0.663% * 1.3802% (0.99 0.02 0.02) = 0.052% QB ALA 61 - HN VAL 70 10.95 +/- 0.54 0.292% * 1.0112% (0.73 0.02 0.02) = 0.017% HG12 ILE 19 - HN VAL 70 11.00 +/- 0.89 0.370% * 0.5725% (0.41 0.02 0.02) = 0.012% HB3 LEU 115 - HN VAL 70 15.47 +/- 0.98 0.059% * 0.8446% (0.61 0.02 0.02) = 0.003% HG2 LYS+ 102 - HN VAL 70 17.55 +/- 1.33 0.021% * 1.3173% (0.95 0.02 0.02) = 0.002% QB ALA 110 - HN VAL 70 18.02 +/- 0.70 0.017% * 0.6778% (0.49 0.02 0.02) = 0.001% HG LEU 80 - HN VAL 70 20.15 +/- 0.96 0.009% * 0.7326% (0.53 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 5 structures by 0.25 A, kept. Peak 860 (0.86, 7.98, 124.64 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 4.85, residual support = 81.7: QG1 VAL 70 - HN VAL 70 2.49 +/- 0.39 99.274% * 98.2393% (0.92 4.85 81.70) = 99.997% kept QD1 LEU 71 - HN VAL 70 6.99 +/- 0.70 0.299% * 0.4389% (1.00 0.02 32.90) = 0.001% QD1 LEU 123 - HN VAL 70 8.29 +/- 1.71 0.170% * 0.4389% (1.00 0.02 0.02) = 0.001% HB3 LEU 63 - HN VAL 70 7.72 +/- 1.24 0.193% * 0.1497% (0.34 0.02 0.02) = 0.000% QG1 VAL 18 - HN VAL 70 9.63 +/- 1.01 0.057% * 0.3666% (0.84 0.02 0.02) = 0.000% HB3 LEU 104 - HN VAL 70 13.17 +/- 0.93 0.006% * 0.3666% (0.84 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 861 (0.18, 7.98, 124.64 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 3.89, residual support = 81.7: QG2 VAL 70 - HN VAL 70 3.75 +/- 0.06 100.000% *100.0000% (0.98 3.89 81.70) = 100.000% kept Distance limit 3.92 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 3.75 +/- 0.26 99.504% * 98.4373% (0.55 2.99 59.77) = 99.999% kept QE LYS+ 66 - HD22 ASN 69 11.11 +/- 1.85 0.269% * 0.1496% (0.12 0.02 0.02) = 0.000% QE LYS+ 33 - HD22 ASN 69 12.41 +/- 2.90 0.221% * 0.1496% (0.12 0.02 0.02) = 0.000% HB2 ASP- 76 - HD22 ASN 69 24.56 +/- 0.72 0.001% * 0.6719% (0.56 0.02 0.02) = 0.000% HB2 ASN 28 - HD22 ASN 69 20.99 +/- 1.60 0.004% * 0.1037% (0.09 0.02 0.02) = 0.000% HB2 ASP- 78 - HD22 ASN 69 29.07 +/- 0.81 0.000% * 0.4879% (0.41 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.02 A, kept. Peak 863 (0.86, 6.66, 113.30 ppm): 6 chemical-shift based assignments, quality = 0.56, support = 3.29, residual support = 26.3: QG1 VAL 70 - HD22 ASN 69 3.74 +/- 0.80 96.478% * 97.6060% (0.56 3.29 26.27) = 99.980% kept QD1 LEU 71 - HD22 ASN 69 8.96 +/- 1.50 1.803% * 0.5619% (0.53 0.02 0.02) = 0.011% QD1 LEU 123 - HD22 ASN 69 8.55 +/- 1.52 1.278% * 0.5619% (0.53 0.02 0.02) = 0.008% HB3 LEU 63 - HD22 ASN 69 10.81 +/- 1.14 0.252% * 0.3125% (0.30 0.02 0.02) = 0.001% QG1 VAL 18 - HD22 ASN 69 13.22 +/- 0.90 0.085% * 0.5733% (0.54 0.02 0.02) = 0.001% HB3 LEU 104 - HD22 ASN 69 12.49 +/- 1.25 0.104% * 0.3843% (0.36 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 1 structures by 0.09 A, kept. Peak 864 (4.99, 8.82, 114.58 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 3.01, residual support = 3.01: HA LEU 67 - HN ASN 69 3.35 +/- 0.55 100.000% *100.0000% (0.92 3.01 3.01) = 100.000% kept Distance limit 4.52 A violated in 0 structures by 0.01 A, kept. Peak 865 (3.74, 8.82, 114.58 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 5.95, residual support = 25.5: HD2 PRO 68 - HN ASN 69 2.80 +/- 0.40 99.964% * 99.1806% (0.80 5.95 25.49) = 100.000% kept HA ALA 61 - HN ASN 69 11.79 +/- 0.76 0.033% * 0.3938% (0.95 0.02 0.02) = 0.000% HD3 PRO 58 - HN ASN 69 17.94 +/- 0.77 0.002% * 0.2693% (0.65 0.02 0.02) = 0.000% HA VAL 75 - HN ASN 69 19.27 +/- 0.46 0.001% * 0.1562% (0.38 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 866 (3.33, 8.82, 114.58 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 5.95, residual support = 25.5: HD3 PRO 68 - HN ASN 69 3.73 +/- 0.40 99.964% * 98.4590% (0.99 5.95 25.49) = 100.000% kept HB2 PHE 59 - HN ASN 69 15.16 +/- 1.03 0.027% * 0.2552% (0.76 0.02 0.02) = 0.000% QB PHE 55 - HN ASN 69 20.83 +/- 0.60 0.004% * 0.3222% (0.97 0.02 0.02) = 0.000% HB3 CYS 53 - HN ASN 69 22.46 +/- 0.94 0.002% * 0.3222% (0.97 0.02 0.02) = 0.000% HD3 PRO 93 - HN ASN 69 24.43 +/- 0.84 0.001% * 0.3332% (1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HN ASN 69 25.03 +/- 1.81 0.001% * 0.3082% (0.92 0.02 0.02) = 0.000% Distance limit 4.55 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 = 0.455, support = 0.0198, residual support = 0.0198: HA ALA 64 - HN ASN 69 6.31 +/- 0.87 88.060% * 14.1837% (0.31 0.02 0.02) = 72.313% kept QE LYS+ 66 - HN ASN 69 9.31 +/- 0.77 11.567% * 39.8620% (0.87 0.02 0.02) = 26.695% kept HB3 ASN 35 - HN ASN 69 16.38 +/- 0.51 0.373% * 45.9543% (1.00 0.02 0.02) = 0.993% Distance limit 3.77 A violated in 20 structures by 2.39 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 +/- 0.28 99.025% * 89.1806% (0.15 3.84 26.27) = 99.988% kept HB2 LYS+ 38 - HN ASN 69 11.96 +/- 0.65 0.190% * 2.9822% (0.99 0.02 0.02) = 0.006% QG GLN 17 - HN ASN 69 9.90 +/- 1.21 0.690% * 0.5954% (0.20 0.02 0.02) = 0.005% QB GLU- 36 - HN ASN 69 14.04 +/- 0.45 0.069% * 0.5269% (0.18 0.02 0.02) = 0.000% HG3 GLU- 29 - HN ASN 69 20.27 +/- 1.45 0.009% * 2.4092% (0.80 0.02 0.02) = 0.000% HB3 GLU- 29 - HN ASN 69 19.02 +/- 0.84 0.011% * 1.2369% (0.41 0.02 0.02) = 0.000% HB2 GLU- 25 - HN ASN 69 24.43 +/- 0.47 0.002% * 0.8366% (0.28 0.02 0.02) = 0.000% HB2 GLN 90 - HN ASN 69 30.29 +/- 0.75 0.001% * 1.8249% (0.61 0.02 0.02) = 0.000% HB3 GLU- 79 - HN ASN 69 24.19 +/- 0.61 0.003% * 0.4072% (0.14 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.02 A, kept. Peak 869 (2.03, 8.82, 114.58 ppm): 14 chemical-shift based assignments, quality = 0.886, support = 6.03, residual support = 25.5: O HB3 PRO 68 - HN ASN 69 4.37 +/- 0.31 47.802% * 86.3495% (0.99 6.04 25.49) = 87.769% kept HG2 PRO 68 - HN ASN 69 4.36 +/- 0.79 48.725% * 11.7905% (0.14 6.04 25.49) = 12.216% kept QB GLU- 15 - HN ASN 69 7.40 +/- 0.96 2.922% * 0.2096% (0.73 0.02 0.02) = 0.013% HB2 GLN 17 - HN ASN 69 11.80 +/- 1.18 0.196% * 0.2096% (0.73 0.02 0.02) = 0.001% HB ILE 119 - HN ASN 69 13.67 +/- 1.00 0.067% * 0.1634% (0.57 0.02 0.02) = 0.000% HB2 GLN 30 - HN ASN 69 13.66 +/- 0.71 0.063% * 0.1634% (0.57 0.02 0.02) = 0.000% HG3 GLN 30 - HN ASN 69 15.54 +/- 0.81 0.030% * 0.2504% (0.87 0.02 0.02) = 0.000% HB ILE 19 - HN ASN 69 11.91 +/- 0.32 0.141% * 0.0506% (0.18 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ASN 69 14.90 +/- 1.03 0.034% * 0.1868% (0.65 0.02 0.02) = 0.000% QB GLU- 114 - HN ASN 69 18.17 +/- 0.98 0.011% * 0.0643% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN ASN 69 22.90 +/- 0.84 0.003% * 0.2312% (0.80 0.02 0.02) = 0.000% HB VAL 108 - HN ASN 69 21.95 +/- 0.56 0.003% * 0.0985% (0.34 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ASN 69 24.79 +/- 0.78 0.002% * 0.1519% (0.53 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN ASN 69 24.74 +/- 1.01 0.002% * 0.0803% (0.28 0.02 0.02) = 0.000% Distance limit 4.16 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 = 5.5, residual support = 25.5: HG3 PRO 68 - HN ASN 69 3.62 +/- 0.58 99.685% * 92.7635% (0.38 5.50 25.49) = 99.998% kept QB LYS+ 33 - HN ASN 69 11.44 +/- 0.57 0.138% * 0.5456% (0.61 0.02 0.02) = 0.001% HB3 LYS+ 38 - HN ASN 69 12.60 +/- 0.64 0.079% * 0.8510% (0.95 0.02 0.02) = 0.001% HB3 GLN 30 - HN ASN 69 14.97 +/- 0.57 0.028% * 0.7203% (0.80 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ASN 69 14.74 +/- 0.95 0.029% * 0.4379% (0.49 0.02 0.02) = 0.000% QB LYS+ 106 - HN ASN 69 16.70 +/- 0.75 0.014% * 0.7203% (0.80 0.02 0.02) = 0.000% HB3 PRO 58 - HN ASN 69 17.19 +/- 0.81 0.013% * 0.4033% (0.45 0.02 0.02) = 0.000% HB ILE 56 - HN ASN 69 20.32 +/- 0.67 0.004% * 0.8976% (1.00 0.02 0.02) = 0.000% HB ILE 103 - HN ASN 69 19.06 +/- 0.67 0.006% * 0.3698% (0.41 0.02 0.02) = 0.000% HB2 MET 92 - HN ASN 69 25.24 +/- 0.80 0.001% * 0.5819% (0.65 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ASN 69 24.49 +/- 1.18 0.002% * 0.4033% (0.45 0.02 0.02) = 0.000% QB LYS+ 81 - HN ASN 69 26.34 +/- 0.44 0.001% * 0.6875% (0.76 0.02 0.02) = 0.000% HB3 GLN 90 - HN ASN 69 30.09 +/- 0.80 0.000% * 0.6179% (0.69 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.02 A, kept. Peak 871 (0.87, 8.82, 114.58 ppm): 7 chemical-shift based assignments, quality = 0.726, support = 4.46, residual support = 26.3: QG1 VAL 70 - HN ASN 69 3.26 +/- 0.48 97.937% * 97.9110% (0.73 4.46 26.27) = 99.992% kept QD1 LEU 123 - HN ASN 69 8.11 +/- 1.36 1.022% * 0.2940% (0.49 0.02 0.02) = 0.003% HB3 LEU 63 - HN ASN 69 8.80 +/- 1.11 0.480% * 0.5829% (0.97 0.02 0.02) = 0.003% QD1 LEU 71 - HN ASN 69 8.50 +/- 0.96 0.442% * 0.2940% (0.49 0.02 0.02) = 0.001% QG1 VAL 18 - HN ASN 69 10.88 +/- 0.70 0.099% * 0.5045% (0.84 0.02 0.02) = 0.001% HB3 LEU 104 - HN ASN 69 14.19 +/- 0.97 0.018% * 0.1195% (0.20 0.02 0.02) = 0.000% QG1 VAL 108 - HN ASN 69 19.89 +/- 0.58 0.002% * 0.2940% (0.49 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 872 (3.75, 7.34, 119.88 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 3.98, residual support = 18.3: HD2 PRO 68 - HN LEU 67 4.07 +/- 0.75 85.470% * 99.0306% (1.00 3.98 18.31) = 99.976% kept HA ALA 61 - HN LEU 67 7.40 +/- 0.33 3.623% * 0.4814% (0.97 0.02 0.02) = 0.021% HA VAL 24 - HE3 TRP 27 6.06 +/- 0.12 10.710% * 0.0214% (0.04 0.02 22.88) = 0.003% HD3 PRO 58 - HN LEU 67 13.16 +/- 0.32 0.106% * 0.1540% (0.31 0.02 0.02) = 0.000% HA ALA 61 - HE3 TRP 27 14.64 +/- 0.70 0.059% * 0.0605% (0.12 0.02 0.02) = 0.000% HD2 PRO 68 - HE3 TRP 27 17.68 +/- 1.11 0.016% * 0.0626% (0.13 0.02 0.02) = 0.000% HA VAL 24 - HN LEU 67 22.33 +/- 0.37 0.004% * 0.1702% (0.34 0.02 0.02) = 0.000% HD3 PRO 58 - HE3 TRP 27 18.63 +/- 0.90 0.013% * 0.0194% (0.04 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.14 A, kept. Peak 873 (3.34, 7.34, 119.88 ppm): 12 chemical-shift based assignments, quality = 0.764, support = 4.13, residual support = 18.3: HD3 PRO 68 - HN LEU 67 3.37 +/- 0.79 99.741% * 97.2892% (0.76 4.13 18.31) = 99.999% kept HB2 PHE 59 - HN LEU 67 10.82 +/- 0.39 0.175% * 0.2532% (0.41 0.02 0.02) = 0.000% QB PHE 55 - HN LEU 67 16.64 +/- 0.56 0.014% * 0.4230% (0.69 0.02 0.02) = 0.000% HB3 CYS 53 - HN LEU 67 18.41 +/- 0.84 0.008% * 0.5826% (0.95 0.02 0.02) = 0.000% HD2 ARG+ 54 - HN LEU 67 20.21 +/- 1.55 0.004% * 0.6036% (0.98 0.02 0.02) = 0.000% HD3 PRO 93 - HN LEU 67 20.70 +/- 0.67 0.003% * 0.4931% (0.80 0.02 0.02) = 0.000% HB3 CYS 53 - HE3 TRP 27 16.35 +/- 0.69 0.015% * 0.0732% (0.12 0.02 0.02) = 0.000% HD3 PRO 93 - HE3 TRP 27 17.25 +/- 0.41 0.010% * 0.0620% (0.10 0.02 0.02) = 0.000% HB2 PHE 59 - HE3 TRP 27 16.43 +/- 1.38 0.015% * 0.0318% (0.05 0.02 0.02) = 0.000% HD3 PRO 68 - HE3 TRP 27 18.22 +/- 0.66 0.007% * 0.0592% (0.10 0.02 0.02) = 0.000% QB PHE 55 - HE3 TRP 27 19.52 +/- 0.70 0.005% * 0.0532% (0.09 0.02 0.02) = 0.000% HD2 ARG+ 54 - HE3 TRP 27 22.79 +/- 1.58 0.002% * 0.0759% (0.12 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.02 A, kept. Peak 874 (2.85, 7.34, 119.88 ppm): 6 chemical-shift based assignments, quality = 0.64, support = 1.25, residual support = 4.1: HA ALA 64 - HN LEU 67 2.98 +/- 0.14 98.222% * 21.6462% (0.65 1.04 3.71) = 94.005% kept QE LYS+ 66 - HN LEU 67 5.96 +/- 0.37 1.746% * 77.6547% (0.53 4.59 10.20) = 5.995% kept HB3 ASN 35 - HE3 TRP 27 12.61 +/- 0.51 0.019% * 0.0675% (0.10 0.02 0.02) = 0.000% HB3 ASN 35 - HN LEU 67 19.55 +/- 0.48 0.001% * 0.5369% (0.84 0.02 0.02) = 0.000% HA ALA 64 - HE3 TRP 27 13.71 +/- 0.28 0.011% * 0.0523% (0.08 0.02 0.02) = 0.000% QE LYS+ 66 - HE3 TRP 27 19.61 +/- 0.55 0.001% * 0.0425% (0.07 0.02 0.02) = 0.000% Distance limit 4.10 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 = 58.9: O HB2 LEU 67 - HN LEU 67 2.68 +/- 0.33 96.829% * 53.8058% (0.61 5.05 59.74) = 97.879% kept HG2 PRO 68 - HN LEU 67 5.39 +/- 0.65 2.526% * 44.6930% (0.65 3.93 18.31) = 2.121% kept HB VAL 18 - HN LEU 67 8.80 +/- 0.95 0.121% * 0.1198% (0.34 0.02 0.02) = 0.000% HB ILE 19 - HE3 TRP 27 6.99 +/- 0.27 0.403% * 0.0250% (0.07 0.02 0.02) = 0.000% HB ILE 19 - HN LEU 67 11.49 +/- 0.48 0.020% * 0.1988% (0.57 0.02 0.02) = 0.000% HB2 LEU 115 - HN LEU 67 13.75 +/- 1.11 0.007% * 0.3322% (0.95 0.02 0.02) = 0.000% HG3 PRO 58 - HN LEU 67 13.87 +/- 0.45 0.006% * 0.3389% (0.97 0.02 0.02) = 0.000% QB GLU- 114 - HN LEU 67 15.36 +/- 0.74 0.004% * 0.1710% (0.49 0.02 0.02) = 0.000% HB3 GLU- 25 - HE3 TRP 27 9.89 +/- 0.22 0.048% * 0.0087% (0.02 0.02 0.24) = 0.000% HB VAL 18 - HE3 TRP 27 11.13 +/- 0.92 0.028% * 0.0151% (0.04 0.02 0.02) = 0.000% HB2 LEU 67 - HE3 TRP 27 15.32 +/- 0.73 0.003% * 0.0268% (0.08 0.02 0.02) = 0.000% HB2 LEU 115 - HE3 TRP 27 19.02 +/- 0.56 0.001% * 0.0418% (0.12 0.02 0.02) = 0.000% HB3 ARG+ 54 - HN LEU 67 20.37 +/- 0.70 0.001% * 0.0542% (0.15 0.02 0.02) = 0.000% HG2 PRO 68 - HE3 TRP 27 19.27 +/- 0.69 0.001% * 0.0286% (0.08 0.02 0.02) = 0.000% HG3 PRO 58 - HE3 TRP 27 21.17 +/- 0.90 0.001% * 0.0426% (0.12 0.02 0.02) = 0.000% QB GLU- 114 - HE3 TRP 27 18.72 +/- 0.63 0.001% * 0.0215% (0.06 0.02 0.02) = 0.000% HB3 GLU- 25 - HN LEU 67 25.53 +/- 0.68 0.000% * 0.0695% (0.20 0.02 0.02) = 0.000% HB3 ARG+ 54 - HE3 TRP 27 21.81 +/- 0.97 0.000% * 0.0068% (0.02 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.01 A, kept. Peak 876 (1.82, 7.34, 119.88 ppm): 20 chemical-shift based assignments, quality = 0.943, support = 4.43, residual support = 10.0: QB LYS+ 66 - HN LEU 67 2.88 +/- 0.24 93.964% * 77.2406% (0.95 4.48 10.20) = 98.507% kept QB LYS+ 65 - HN LEU 67 4.83 +/- 0.20 5.330% * 20.6252% (0.76 1.48 0.02) = 1.492% kept HG LEU 123 - HN LEU 67 8.01 +/- 0.83 0.273% * 0.1369% (0.38 0.02 0.02) = 0.001% HB2 LEU 71 - HN LEU 67 10.37 +/- 0.40 0.044% * 0.2649% (0.73 0.02 0.02) = 0.000% HB3 GLN 17 - HN LEU 67 9.57 +/- 0.58 0.088% * 0.0812% (0.22 0.02 0.02) = 0.000% HB2 LEU 71 - HE3 TRP 27 8.49 +/- 0.49 0.178% * 0.0333% (0.09 0.02 0.02) = 0.000% HB VAL 41 - HE3 TRP 27 9.62 +/- 0.56 0.079% * 0.0367% (0.10 0.02 0.02) = 0.000% HB VAL 41 - HN LEU 67 13.98 +/- 0.30 0.008% * 0.2921% (0.80 0.02 0.02) = 0.000% QB LYS+ 102 - HN LEU 67 17.65 +/- 0.94 0.002% * 0.3165% (0.87 0.02 0.02) = 0.000% HG2 PRO 93 - HN LEU 67 18.70 +/- 0.94 0.002% * 0.3616% (0.99 0.02 0.02) = 0.000% HG12 ILE 103 - HN LEU 67 18.15 +/- 0.67 0.002% * 0.2360% (0.65 0.02 0.02) = 0.000% HG12 ILE 103 - HE3 TRP 27 13.51 +/- 0.69 0.010% * 0.0297% (0.08 0.02 0.02) = 0.000% QB LYS+ 102 - HE3 TRP 27 16.20 +/- 0.64 0.003% * 0.0398% (0.11 0.02 0.02) = 0.000% QB LYS+ 66 - HE3 TRP 27 16.82 +/- 0.30 0.002% * 0.0434% (0.12 0.02 0.02) = 0.000% QB LYS+ 65 - HE3 TRP 27 16.57 +/- 0.43 0.003% * 0.0350% (0.10 0.02 0.02) = 0.000% HG2 PRO 93 - HE3 TRP 27 17.41 +/- 0.61 0.002% * 0.0455% (0.12 0.02 0.02) = 0.000% HB3 PRO 52 - HN LEU 67 21.04 +/- 1.33 0.001% * 0.1369% (0.38 0.02 0.02) = 0.000% HB3 GLN 17 - HE3 TRP 27 14.16 +/- 0.89 0.007% * 0.0102% (0.03 0.02 0.02) = 0.000% HB3 PRO 52 - HE3 TRP 27 20.64 +/- 0.48 0.001% * 0.0172% (0.05 0.02 0.02) = 0.000% HG LEU 123 - HE3 TRP 27 21.65 +/- 0.61 0.001% * 0.0172% (0.05 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 877 (1.46, 7.34, 119.88 ppm): 22 chemical-shift based assignments, quality = 0.738, support = 5.28, residual support = 53.4: HG LEU 67 - HN LEU 67 4.07 +/- 0.81 27.691% * 61.7473% (1.00 5.50 59.74) = 62.559% kept O HB3 LEU 67 - HN LEU 67 3.48 +/- 0.40 48.998% * 13.7073% (0.25 4.88 59.74) = 24.573% kept QG LYS+ 66 - HN LEU 67 4.26 +/- 0.20 15.180% * 23.1574% (0.41 5.00 10.20) = 12.861% kept HG LEU 73 - HE3 TRP 27 4.89 +/- 0.49 7.156% * 0.0172% (0.08 0.02 12.50) = 0.004% HG LEU 40 - HN LEU 67 9.67 +/- 0.89 0.115% * 0.2231% (0.99 0.02 0.02) = 0.001% HB3 LEU 40 - HN LEU 67 9.29 +/- 0.99 0.172% * 0.1009% (0.45 0.02 0.02) = 0.001% QB ALA 61 - HN LEU 67 7.60 +/- 0.29 0.453% * 0.0347% (0.15 0.02 0.02) = 0.001% QB ALA 120 - HN LEU 67 10.12 +/- 0.76 0.088% * 0.1546% (0.69 0.02 0.02) = 0.000% HB3 LEU 115 - HN LEU 67 12.50 +/- 0.78 0.023% * 0.2231% (0.99 0.02 0.02) = 0.000% HG LEU 73 - HN LEU 67 11.74 +/- 0.44 0.037% * 0.1366% (0.61 0.02 0.02) = 0.000% HG LEU 115 - HN LEU 67 13.29 +/- 1.20 0.021% * 0.1546% (0.69 0.02 0.02) = 0.000% HG LEU 40 - HE3 TRP 27 13.44 +/- 1.09 0.016% * 0.0281% (0.12 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN LEU 67 20.56 +/- 1.51 0.001% * 0.1635% (0.73 0.02 0.02) = 0.000% HB3 LEU 40 - HE3 TRP 27 13.75 +/- 0.80 0.014% * 0.0127% (0.06 0.02 0.02) = 0.000% HG LEU 67 - HE3 TRP 27 16.56 +/- 1.00 0.004% * 0.0282% (0.13 0.02 0.02) = 0.000% HB3 LEU 115 - HE3 TRP 27 18.08 +/- 0.49 0.003% * 0.0281% (0.12 0.02 0.02) = 0.000% QB ALA 61 - HE3 TRP 27 13.77 +/- 0.68 0.014% * 0.0044% (0.02 0.02 0.02) = 0.000% HG2 LYS+ 102 - HE3 TRP 27 18.42 +/- 0.94 0.002% * 0.0206% (0.09 0.02 0.02) = 0.000% HB3 LEU 67 - HE3 TRP 27 15.99 +/- 1.19 0.005% * 0.0071% (0.03 0.02 0.02) = 0.000% QG LYS+ 66 - HE3 TRP 27 17.74 +/- 0.54 0.003% * 0.0116% (0.05 0.02 0.02) = 0.000% QB ALA 120 - HE3 TRP 27 19.87 +/- 0.39 0.001% * 0.0194% (0.09 0.02 0.02) = 0.000% HG LEU 115 - HE3 TRP 27 20.36 +/- 1.06 0.001% * 0.0194% (0.09 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.02 A, kept. Peak 878 (0.96, 7.34, 119.88 ppm): 14 chemical-shift based assignments, quality = 0.308, support = 4.26, residual support = 59.7: QD1 LEU 67 - HN LEU 67 3.47 +/- 0.68 94.222% * 93.3286% (0.31 4.26 59.74) = 99.943% kept QG2 ILE 119 - HN LEU 67 6.80 +/- 0.65 2.636% * 1.3690% (0.97 0.02 0.02) = 0.041% QD2 LEU 71 - HN LEU 67 8.69 +/- 0.69 0.615% * 1.3690% (0.97 0.02 0.02) = 0.010% QD2 LEU 71 - HE3 TRP 27 7.69 +/- 0.79 1.383% * 0.1721% (0.12 0.02 0.02) = 0.003% QD2 LEU 40 - HN LEU 67 9.17 +/- 0.56 0.464% * 0.3944% (0.28 0.02 0.02) = 0.002% HG3 LYS+ 74 - HE3 TRP 27 9.70 +/- 0.54 0.318% * 0.0938% (0.07 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN LEU 67 14.41 +/- 0.93 0.030% * 0.7464% (0.53 0.02 0.02) = 0.000% QD1 ILE 103 - HN LEU 67 16.37 +/- 0.44 0.013% * 1.4154% (1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HE3 TRP 27 11.76 +/- 0.70 0.101% * 0.1779% (0.13 0.02 0.02) = 0.000% QG2 ILE 103 - HN LEU 67 15.05 +/- 0.60 0.022% * 0.5832% (0.41 0.02 0.02) = 0.000% QD2 LEU 40 - HE3 TRP 27 11.99 +/- 0.55 0.080% * 0.0496% (0.03 0.02 0.02) = 0.000% QG2 ILE 103 - HE3 TRP 27 13.29 +/- 0.59 0.046% * 0.0733% (0.05 0.02 0.02) = 0.000% QD1 LEU 67 - HE3 TRP 27 12.97 +/- 1.12 0.061% * 0.0550% (0.04 0.02 0.02) = 0.000% QG2 ILE 119 - HE3 TRP 27 17.20 +/- 0.64 0.009% * 0.1721% (0.12 0.02 0.02) = 0.000% Distance limit 3.87 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 = 6.01, residual support = 26.7: O HA LYS+ 65 - HN LYS+ 66 3.52 +/- 0.05 98.878% * 96.5170% (0.61 6.01 26.70) = 99.995% kept HA2 GLY 16 - HN LYS+ 66 8.04 +/- 0.63 0.794% * 0.3639% (0.69 0.02 0.02) = 0.003% HA ALA 120 - HN LYS+ 66 9.74 +/- 0.76 0.251% * 0.5113% (0.97 0.02 0.02) = 0.001% HA LYS+ 121 - HN LYS+ 66 13.18 +/- 0.76 0.039% * 0.4751% (0.90 0.02 0.02) = 0.000% QB SER 117 - HN LYS+ 66 13.74 +/- 0.64 0.029% * 0.2999% (0.57 0.02 0.02) = 0.000% HB THR 94 - HN LYS+ 66 18.27 +/- 0.42 0.005% * 0.5012% (0.95 0.02 0.02) = 0.000% QB SER 48 - HN LYS+ 66 21.48 +/- 0.68 0.002% * 0.5251% (0.99 0.02 0.02) = 0.000% HA2 GLY 51 - HN LYS+ 66 21.91 +/- 0.41 0.002% * 0.4425% (0.84 0.02 0.02) = 0.000% QB SER 85 - HN LYS+ 66 25.69 +/- 0.33 0.001% * 0.3639% (0.69 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 880 (3.50, 7.27, 117.25 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 1.61, residual support = 5.34: HA LEU 63 - HN LYS+ 66 3.62 +/- 0.15 99.996% * 98.5968% (0.99 1.61 5.34) = 100.000% kept HB2 HIS 22 - HN LYS+ 66 22.72 +/- 0.51 0.002% * 0.8491% (0.69 0.02 0.02) = 0.000% HA2 GLY 101 - HN LYS+ 66 21.22 +/- 0.53 0.003% * 0.5542% (0.45 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 881 (2.85, 7.27, 117.25 ppm): 4 chemical-shift based assignments, quality = 0.895, support = 4.41, residual support = 16.0: HA ALA 64 - HN LYS+ 66 3.88 +/- 0.22 77.821% * 77.8515% (0.95 4.35 8.63) = 92.965% kept QE LYS+ 66 - HN LYS+ 66 4.91 +/- 0.32 20.948% * 21.8799% (0.22 5.19 113.00) = 7.033% kept HB2 PHE 72 - HN LYS+ 66 7.77 +/- 0.51 1.229% * 0.0843% (0.22 0.02 0.30) = 0.002% HB3 ASN 35 - HN LYS+ 66 21.49 +/- 0.56 0.003% * 0.1843% (0.49 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 882 (1.81, 7.27, 117.25 ppm): 8 chemical-shift based assignments, quality = 0.739, support = 5.18, residual support = 90.0: O QB LYS+ 66 - HN LYS+ 66 2.33 +/- 0.08 83.328% * 35.1631% (0.65 4.94 113.00) = 73.357% kept QB LYS+ 65 - HN LYS+ 66 3.07 +/- 0.13 16.648% * 63.9210% (0.99 5.86 26.70) = 26.643% kept HB3 GLN 17 - HN LYS+ 66 9.68 +/- 0.61 0.017% * 0.1159% (0.53 0.02 0.02) = 0.000% HB2 LEU 71 - HN LYS+ 66 12.07 +/- 0.49 0.005% * 0.2159% (0.98 0.02 0.02) = 0.000% HB VAL 41 - HN LYS+ 66 15.53 +/- 0.32 0.001% * 0.0988% (0.45 0.02 0.02) = 0.000% HG2 PRO 93 - HN LYS+ 66 17.77 +/- 0.93 0.000% * 0.1976% (0.90 0.02 0.02) = 0.000% QB LYS+ 102 - HN LYS+ 66 18.95 +/- 0.81 0.000% * 0.2198% (1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HN LYS+ 66 19.32 +/- 0.62 0.000% * 0.0680% (0.31 0.02 0.02) = 0.000% Distance limit 2.76 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 = 0.24, support = 4.45, residual support = 100.7: QG LYS+ 66 - HN LYS+ 66 2.70 +/- 0.34 95.953% * 22.1312% (0.15 4.67 113.00) = 87.983% kept HG LEU 67 - HN LYS+ 66 5.78 +/- 0.97 3.880% * 74.7306% (0.87 2.81 10.20) = 12.013% kept QB ALA 120 - HN LYS+ 66 9.87 +/- 0.62 0.055% * 0.5926% (0.97 0.02 0.02) = 0.001% HB3 LEU 40 - HN LYS+ 66 11.19 +/- 0.99 0.029% * 0.4917% (0.80 0.02 0.02) = 0.001% HG LEU 40 - HN LYS+ 66 11.35 +/- 0.82 0.026% * 0.4693% (0.76 0.02 0.02) = 0.001% HG LEU 115 - HN LYS+ 66 12.09 +/- 1.18 0.017% * 0.5926% (0.97 0.02 0.02) = 0.000% HB3 LEU 115 - HN LYS+ 66 11.56 +/- 0.75 0.019% * 0.4693% (0.76 0.02 0.02) = 0.000% HG LEU 73 - HN LYS+ 66 12.85 +/- 0.51 0.011% * 0.1707% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 74 - HN LYS+ 66 13.06 +/- 0.82 0.010% * 0.1215% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN LYS+ 66 22.08 +/- 1.47 0.000% * 0.2305% (0.38 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.01 A, kept. Peak 884 (0.40, 7.27, 117.25 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 3.71, residual support = 8.63: QB ALA 64 - HN LYS+ 66 4.30 +/- 0.19 100.000% *100.0000% (0.95 3.71 8.63) = 100.000% kept Distance limit 4.36 A violated in 0 structures by 0.05 A, kept. Peak 885 (3.96, 6.90, 114.80 ppm): 12 chemical-shift based assignments, quality = 0.638, support = 6.08, residual support = 159.8: O HA LYS+ 65 - HN LYS+ 65 2.80 +/- 0.03 99.622% * 97.8046% (0.64 6.08 159.85) = 99.999% kept HA2 GLY 16 - HN LYS+ 65 7.46 +/- 0.73 0.344% * 0.3361% (0.67 0.02 0.02) = 0.001% HA ALA 120 - HN LYS+ 65 11.75 +/- 0.62 0.019% * 0.3295% (0.65 0.02 0.02) = 0.000% HA LYS+ 121 - HN LYS+ 65 14.91 +/- 0.62 0.004% * 0.1972% (0.39 0.02 0.02) = 0.000% QB SER 117 - HN LYS+ 65 14.68 +/- 0.52 0.005% * 0.0868% (0.17 0.02 0.02) = 0.000% HB THR 94 - HN LYS+ 65 17.21 +/- 0.47 0.002% * 0.2253% (0.45 0.02 0.02) = 0.000% QB SER 48 - HN LYS+ 65 19.48 +/- 0.73 0.001% * 0.2662% (0.53 0.02 0.02) = 0.000% HA2 GLY 51 - HN LYS+ 65 20.08 +/- 0.59 0.001% * 0.1695% (0.34 0.02 0.02) = 0.000% HD2 PRO 52 - HN LYS+ 65 19.30 +/- 0.59 0.001% * 0.1188% (0.24 0.02 0.02) = 0.000% QB SER 85 - HN LYS+ 65 24.44 +/- 0.38 0.000% * 0.3361% (0.67 0.02 0.02) = 0.000% HA GLN 32 - HN LYS+ 65 20.76 +/- 0.60 0.001% * 0.0689% (0.14 0.02 0.02) = 0.000% HA ALA 88 - HN LYS+ 65 26.41 +/- 0.29 0.000% * 0.0610% (0.12 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 886 (2.85, 6.90, 114.80 ppm): 4 chemical-shift based assignments, quality = 0.653, support = 4.87, residual support = 28.3: O HA ALA 64 - HN LYS+ 65 3.59 +/- 0.04 94.201% * 99.5968% (0.65 4.87 28.30) = 99.994% kept HB2 PHE 72 - HN LYS+ 65 6.58 +/- 0.55 2.956% * 0.0963% (0.15 0.02 0.02) = 0.003% QE LYS+ 66 - HN LYS+ 65 6.64 +/- 0.58 2.841% * 0.0963% (0.15 0.02 26.70) = 0.003% HB3 ASN 35 - HN LYS+ 65 21.63 +/- 0.52 0.002% * 0.2106% (0.34 0.02 0.02) = 0.000% Distance limit 3.95 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 = 6.54, residual support = 158.5: O QB LYS+ 65 - HN LYS+ 65 2.20 +/- 0.13 98.689% * 54.0473% (0.53 6.56 159.85) = 98.970% kept QB LYS+ 66 - HN LYS+ 65 4.60 +/- 0.16 1.237% * 44.8736% (0.65 4.40 26.70) = 1.030% kept HB3 GLN 17 - HN LYS+ 65 7.89 +/- 0.73 0.057% * 0.0480% (0.15 0.02 0.02) = 0.000% HG LEU 123 - HN LYS+ 65 10.39 +/- 0.63 0.010% * 0.0809% (0.26 0.02 0.02) = 0.000% HB2 LEU 71 - HN LYS+ 65 11.95 +/- 0.42 0.004% * 0.1565% (0.50 0.02 0.02) = 0.000% HB VAL 41 - HN LYS+ 65 15.68 +/- 0.35 0.001% * 0.1726% (0.55 0.02 0.02) = 0.000% HG2 PRO 93 - HN LYS+ 65 16.47 +/- 0.93 0.001% * 0.2137% (0.68 0.02 0.02) = 0.000% QB LYS+ 102 - HN LYS+ 65 19.78 +/- 0.75 0.000% * 0.1870% (0.60 0.02 0.02) = 0.000% HG12 ILE 103 - HN LYS+ 65 19.60 +/- 0.64 0.000% * 0.1395% (0.45 0.02 0.02) = 0.000% HB3 PRO 52 - HN LYS+ 65 18.55 +/- 1.21 0.000% * 0.0809% (0.26 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 888 (1.48, 6.90, 114.80 ppm): 10 chemical-shift based assignments, quality = 0.137, support = 5.41, residual support = 159.8: HG2 LYS+ 65 - HN LYS+ 65 2.92 +/- 0.58 98.218% * 91.2552% (0.14 5.41 159.85) = 99.982% kept HG LEU 67 - HN LYS+ 65 7.26 +/- 1.06 1.473% * 0.8971% (0.36 0.02 0.02) = 0.015% QB ALA 120 - HN LYS+ 65 11.43 +/- 0.52 0.048% * 1.6130% (0.65 0.02 0.02) = 0.001% HG LEU 115 - HN LYS+ 65 12.11 +/- 1.19 0.046% * 1.6130% (0.65 0.02 0.02) = 0.001% HB3 LEU 40 - HN LYS+ 65 12.21 +/- 1.08 0.035% * 1.7014% (0.69 0.02 0.02) = 0.001% HB2 LYS+ 74 - HN LYS+ 65 10.97 +/- 0.80 0.066% * 0.8300% (0.34 0.02 0.02) = 0.001% HB3 LEU 115 - HN LYS+ 65 11.40 +/- 0.82 0.051% * 0.7010% (0.28 0.02 0.02) = 0.000% HG LEU 40 - HN LYS+ 65 12.30 +/- 0.81 0.033% * 0.7010% (0.28 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN LYS+ 65 13.81 +/- 1.54 0.023% * 0.2631% (0.11 0.02 0.02) = 0.000% QG2 THR 26 - HN LYS+ 65 15.72 +/- 0.48 0.006% * 0.4252% (0.17 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.03 A, kept. Peak 890 (1.35, 6.90, 114.80 ppm): 17 chemical-shift based assignments, quality = 0.219, support = 4.81, residual support = 137.6: HG3 LYS+ 65 - HN LYS+ 65 3.48 +/- 0.38 87.377% * 43.4124% (0.17 5.25 159.85) = 85.957% kept HB2 LEU 63 - HN LYS+ 65 4.99 +/- 0.27 12.143% * 51.0202% (0.50 2.12 1.67) = 14.040% kept HB3 ASP- 44 - HN LYS+ 65 10.59 +/- 0.43 0.121% * 0.5535% (0.58 0.02 0.02) = 0.002% HB VAL 42 - HN LYS+ 65 9.76 +/- 0.29 0.202% * 0.1652% (0.17 0.02 0.02) = 0.001% QB ALA 124 - HN LYS+ 65 12.77 +/- 1.01 0.042% * 0.6269% (0.65 0.02 0.02) = 0.001% HB3 PRO 93 - HN LYS+ 65 14.64 +/- 0.72 0.018% * 0.6568% (0.68 0.02 0.02) = 0.000% HB3 LEU 73 - HN LYS+ 65 12.64 +/- 0.72 0.043% * 0.2045% (0.21 0.02 0.02) = 0.000% HG LEU 98 - HN LYS+ 65 15.89 +/- 0.64 0.011% * 0.6568% (0.68 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LYS+ 65 16.18 +/- 0.60 0.009% * 0.2725% (0.28 0.02 0.02) = 0.000% QB ALA 84 - HN LYS+ 65 19.25 +/- 0.51 0.003% * 0.6612% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LYS+ 65 17.78 +/- 0.58 0.006% * 0.3487% (0.36 0.02 0.02) = 0.000% HB2 LEU 31 - HN LYS+ 65 19.06 +/- 0.68 0.004% * 0.2971% (0.31 0.02 0.02) = 0.000% HB3 LEU 80 - HN LYS+ 65 20.13 +/- 0.61 0.003% * 0.4020% (0.42 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LYS+ 65 16.99 +/- 1.05 0.007% * 0.1312% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN LYS+ 65 19.73 +/- 0.69 0.003% * 0.2487% (0.26 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN LYS+ 65 17.53 +/- 0.96 0.006% * 0.1161% (0.12 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LYS+ 65 23.53 +/- 1.08 0.001% * 0.2261% (0.24 0.02 0.02) = 0.000% Distance limit 3.96 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 = 4.87, residual support = 28.3: QB ALA 64 - HN LYS+ 65 2.67 +/- 0.22 100.000% *100.0000% (0.65 4.87 28.30) = 100.000% kept Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 892 (3.74, 6.46, 118.53 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 0.75, residual support = 7.37: HA ALA 61 - HN ALA 64 3.58 +/- 0.14 98.356% * 95.1123% (0.95 0.75 7.37) = 99.964% kept HD2 PRO 68 - HN ALA 64 7.95 +/- 1.00 1.329% * 2.1470% (0.80 0.02 0.02) = 0.030% HD3 PRO 58 - HN ALA 64 9.51 +/- 0.36 0.287% * 1.7345% (0.65 0.02 0.02) = 0.005% HA VAL 75 - HN ALA 64 14.09 +/- 0.34 0.028% * 1.0063% (0.38 0.02 0.02) = 0.000% Distance limit 4.10 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 = 19.8: O HA ALA 64 - HN ALA 64 2.85 +/- 0.01 95.018% * 99.5361% (0.95 4.23 19.80) = 99.994% kept HB2 PHE 72 - HN ALA 64 5.12 +/- 0.84 4.676% * 0.1108% (0.22 0.02 42.25) = 0.005% QE LYS+ 66 - HN ALA 64 7.49 +/- 0.39 0.306% * 0.1108% (0.22 0.02 8.63) = 0.000% HB3 ASN 35 - HN ALA 64 20.12 +/- 0.68 0.001% * 0.2423% (0.49 0.02 0.02) = 0.000% Distance limit 3.50 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 = 0.88, support = 4.67, residual support = 26.9: QB LYS+ 65 - HN ALA 64 4.28 +/- 0.13 69.446% * 82.7491% (0.92 4.84 28.30) = 92.627% kept QB LYS+ 66 - HN ALA 64 5.00 +/- 0.30 28.832% * 15.8468% (0.34 2.51 8.63) = 7.364% kept HB3 GLN 17 - HN ALA 64 8.55 +/- 0.53 1.189% * 0.3091% (0.84 0.02 2.45) = 0.006% HB2 LEU 71 - HN ALA 64 10.35 +/- 0.64 0.373% * 0.3501% (0.95 0.02 0.02) = 0.002% HG2 PRO 93 - HN ALA 64 14.74 +/- 0.99 0.045% * 0.2245% (0.61 0.02 0.02) = 0.000% HB VAL 41 - HN ALA 64 13.67 +/- 0.41 0.066% * 0.0732% (0.20 0.02 0.02) = 0.000% QB LYS+ 102 - HN ALA 64 18.07 +/- 0.69 0.013% * 0.3091% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 99 - HN ALA 64 15.47 +/- 0.89 0.033% * 0.0732% (0.20 0.02 0.02) = 0.000% QD LYS+ 81 - HN ALA 64 21.85 +/- 0.72 0.004% * 0.0648% (0.18 0.02 0.02) = 0.000% Distance limit 4.49 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 = 7.3, residual support = 55.2: HB2 LEU 63 - HN ALA 64 2.84 +/- 0.25 97.231% * 96.8390% (0.73 7.30 55.17) = 99.997% kept HG3 LYS+ 65 - HN ALA 64 5.62 +/- 0.52 2.215% * 0.0911% (0.25 0.02 28.30) = 0.002% HB3 ASP- 44 - HN ALA 64 8.39 +/- 0.39 0.186% * 0.3052% (0.84 0.02 0.02) = 0.001% HB VAL 42 - HN ALA 64 7.68 +/- 0.40 0.273% * 0.0911% (0.25 0.02 0.02) = 0.000% HB3 PRO 93 - HN ALA 64 12.80 +/- 0.81 0.015% * 0.3622% (0.99 0.02 0.02) = 0.000% QB ALA 124 - HN ALA 64 12.70 +/- 1.01 0.015% * 0.3457% (0.95 0.02 0.02) = 0.000% HB3 LEU 73 - HN ALA 64 10.98 +/- 0.70 0.031% * 0.1128% (0.31 0.02 0.20) = 0.000% HG LEU 98 - HN ALA 64 13.69 +/- 0.68 0.009% * 0.3622% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ALA 64 15.53 +/- 0.66 0.004% * 0.1923% (0.53 0.02 0.02) = 0.000% QB ALA 84 - HN ALA 64 17.47 +/- 0.50 0.002% * 0.3646% (1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ALA 64 15.30 +/- 0.57 0.005% * 0.1502% (0.41 0.02 0.02) = 0.000% HB2 LEU 31 - HN ALA 64 17.19 +/- 0.73 0.002% * 0.1638% (0.45 0.02 0.02) = 0.000% HB3 LEU 80 - HN ALA 64 18.21 +/- 0.49 0.002% * 0.2216% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN ALA 64 15.85 +/- 1.02 0.003% * 0.0723% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN ALA 64 18.05 +/- 0.74 0.002% * 0.1371% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN ALA 64 16.12 +/- 1.03 0.003% * 0.0640% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ALA 64 21.59 +/- 0.99 0.001% * 0.1246% (0.34 0.02 0.02) = 0.000% Distance limit 3.64 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 = 6.84, residual support = 55.2: HG LEU 63 - HN ALA 64 4.50 +/- 0.69 85.947% * 98.6027% (0.53 6.84 55.17) = 99.981% kept QD1 ILE 119 - HN ALA 64 6.33 +/- 0.47 13.662% * 0.1084% (0.20 0.02 0.02) = 0.017% HG3 LYS+ 112 - HN ALA 64 14.32 +/- 0.83 0.109% * 0.5056% (0.92 0.02 0.02) = 0.001% QG2 VAL 108 - HN ALA 64 13.62 +/- 0.75 0.134% * 0.3322% (0.61 0.02 0.02) = 0.001% HB2 LEU 104 - HN ALA 64 13.92 +/- 0.55 0.123% * 0.2456% (0.45 0.02 0.02) = 0.000% QG2 VAL 24 - HN ALA 64 18.20 +/- 0.52 0.025% * 0.2056% (0.38 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 1 structures by 0.25 A, kept. Peak 897 (0.88, 6.46, 118.53 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 6.81, residual support = 55.2: HB3 LEU 63 - HN ALA 64 3.41 +/- 0.44 92.097% * 99.3398% (0.97 6.81 55.17) = 99.988% kept QG1 VAL 18 - HN ALA 64 5.98 +/- 0.59 4.257% * 0.1591% (0.53 0.02 8.61) = 0.007% QG1 VAL 70 - HN ALA 64 6.86 +/- 0.83 2.297% * 0.1243% (0.41 0.02 0.02) = 0.003% QD1 LEU 123 - HN ALA 64 7.99 +/- 0.87 1.099% * 0.0673% (0.22 0.02 0.02) = 0.001% QD1 LEU 71 - HN ALA 64 9.76 +/- 1.09 0.231% * 0.0673% (0.22 0.02 0.02) = 0.000% QG1 VAL 108 - HN ALA 64 14.96 +/- 0.50 0.019% * 0.2421% (0.80 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.06 A, kept. Peak 898 (0.57, 6.46, 118.53 ppm): 8 chemical-shift based assignments, quality = 0.817, support = 6.2, residual support = 55.2: QD2 LEU 63 - HN ALA 64 4.56 +/- 0.25 45.799% * 60.6432% (1.00 5.87 55.17) = 57.762% kept QD1 LEU 63 - HN ALA 64 4.46 +/- 0.23 52.276% * 38.8473% (0.57 6.64 55.17) = 42.235% kept QD2 LEU 115 - HN ALA 64 8.57 +/- 0.80 1.181% * 0.0515% (0.25 0.02 0.02) = 0.001% QD1 LEU 73 - HN ALA 64 10.26 +/- 0.56 0.397% * 0.1169% (0.57 0.02 0.20) = 0.001% QG2 VAL 41 - HN ALA 64 11.45 +/- 0.36 0.193% * 0.1253% (0.61 0.02 0.02) = 0.001% QD2 LEU 98 - HN ALA 64 12.97 +/- 0.42 0.091% * 0.0849% (0.41 0.02 0.02) = 0.000% QD1 LEU 80 - HN ALA 64 15.78 +/- 1.34 0.033% * 0.0849% (0.41 0.02 0.02) = 0.000% QD2 LEU 80 - HN ALA 64 15.58 +/- 0.63 0.031% * 0.0460% (0.22 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.04 A, kept. Peak 899 (0.40, 6.46, 118.53 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 4.23, residual support = 19.8: O QB ALA 64 - HN ALA 64 2.09 +/- 0.08 100.000% *100.0000% (0.95 4.23 19.80) = 100.000% kept Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 900 (4.22, 7.59, 120.97 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 5.25, residual support = 42.5: O HA ASP- 62 - HN LEU 63 3.62 +/- 0.02 99.905% * 99.3640% (0.97 5.25 42.55) = 100.000% kept HA SER 117 - HN LEU 63 11.71 +/- 0.54 0.092% * 0.1611% (0.41 0.02 0.02) = 0.000% HB THR 26 - HN LEU 63 21.96 +/- 0.54 0.002% * 0.3138% (0.80 0.02 0.02) = 0.000% HA SER 82 - HN LEU 63 24.95 +/- 0.39 0.001% * 0.1611% (0.41 0.02 0.02) = 0.000% Distance limit 4.00 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 = 11.5: HA PHE 60 - HN LEU 63 3.54 +/- 0.36 99.520% * 92.4872% (0.69 1.50 11.55) = 99.995% kept QB SER 117 - HN LEU 63 11.54 +/- 0.50 0.102% * 1.7794% (0.99 0.02 0.02) = 0.002% HA ALA 120 - HN LEU 63 9.74 +/- 0.47 0.274% * 0.6124% (0.34 0.02 0.02) = 0.002% HA LYS+ 121 - HN LEU 63 12.46 +/- 0.49 0.063% * 1.3720% (0.76 0.02 0.02) = 0.001% HB THR 94 - HN LEU 63 14.26 +/- 0.34 0.028% * 1.2332% (0.69 0.02 0.02) = 0.000% HA2 GLY 51 - HN LEU 63 17.84 +/- 0.39 0.007% * 1.4995% (0.84 0.02 0.02) = 0.000% QB SER 48 - HN LEU 63 18.34 +/- 0.67 0.006% * 1.0164% (0.57 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.02 A, kept. Peak 902 (3.51, 7.59, 120.97 ppm): 3 chemical-shift based assignments, quality = 0.764, support = 7.54, residual support = 243.6: O HA LEU 63 - HN LEU 63 2.76 +/- 0.03 99.999% * 99.6052% (0.76 7.54 243.63) = 100.000% kept HA2 GLY 101 - HN LEU 63 20.88 +/- 0.58 0.001% * 0.2769% (0.80 0.02 0.02) = 0.000% HB2 HIS 22 - HN LEU 63 21.33 +/- 0.71 0.000% * 0.1179% (0.34 0.02 0.02) = 0.000% Distance limit 3.41 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 3.14 +/- 0.62 99.963% * 99.7497% (0.98 5.25 42.55) = 100.000% kept QB ASP- 113 - HN LEU 63 13.47 +/- 0.50 0.026% * 0.0767% (0.20 0.02 0.02) = 0.000% HB2 PRO 52 - HN LEU 63 15.75 +/- 0.88 0.011% * 0.1737% (0.45 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 904 (2.45, 7.59, 120.97 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 5.25, residual support = 42.5: HB3 ASP- 62 - HN LEU 63 3.01 +/- 0.57 99.982% * 98.9542% (0.95 5.25 42.55) = 100.000% kept HG3 MET 96 - HN LEU 63 14.15 +/- 0.42 0.015% * 0.3675% (0.92 0.02 1.10) = 0.000% HG2 GLU- 36 - HN LEU 63 21.97 +/- 1.75 0.001% * 0.2891% (0.73 0.02 0.02) = 0.000% HB3 ASP- 86 - HN LEU 63 22.17 +/- 0.52 0.001% * 0.2254% (0.57 0.02 0.02) = 0.000% HG2 GLU- 29 - HN LEU 63 22.83 +/- 1.23 0.001% * 0.1637% (0.41 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.03 A, kept. Peak 905 (1.35, 7.59, 120.97 ppm): 17 chemical-shift based assignments, quality = 0.726, support = 7.99, residual support = 243.6: O HB2 LEU 63 - HN LEU 63 2.16 +/- 0.11 99.768% * 97.1053% (0.73 7.99 243.63) = 100.000% kept HG3 LYS+ 65 - HN LEU 63 6.57 +/- 0.67 0.161% * 0.0834% (0.25 0.02 1.67) = 0.000% HB3 ASP- 44 - HN LEU 63 8.47 +/- 0.44 0.030% * 0.2795% (0.84 0.02 0.02) = 0.000% HB VAL 42 - HN LEU 63 8.93 +/- 0.57 0.024% * 0.0834% (0.25 0.02 0.02) = 0.000% HB3 PRO 93 - HN LEU 63 11.52 +/- 0.62 0.005% * 0.3317% (0.99 0.02 0.02) = 0.000% QB ALA 124 - HN LEU 63 12.50 +/- 0.78 0.003% * 0.3166% (0.95 0.02 0.02) = 0.000% HG LEU 98 - HN LEU 63 14.26 +/- 0.69 0.001% * 0.3317% (0.99 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LEU 63 12.63 +/- 0.53 0.003% * 0.1376% (0.41 0.02 0.02) = 0.000% HB3 LEU 73 - HN LEU 63 12.87 +/- 0.80 0.003% * 0.1033% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LEU 63 14.72 +/- 0.54 0.001% * 0.1761% (0.53 0.02 0.02) = 0.000% QB ALA 84 - HN LEU 63 17.62 +/- 0.46 0.000% * 0.3339% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN LEU 63 15.81 +/- 0.66 0.001% * 0.1256% (0.38 0.02 0.02) = 0.000% HB3 LEU 80 - HN LEU 63 19.16 +/- 0.57 0.000% * 0.2030% (0.61 0.02 0.02) = 0.000% HB2 LEU 31 - HN LEU 63 18.83 +/- 0.80 0.000% * 0.1500% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN LEU 63 16.84 +/- 0.86 0.000% * 0.0586% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LEU 63 18.15 +/- 1.00 0.000% * 0.0662% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LEU 63 21.78 +/- 0.93 0.000% * 0.1141% (0.34 0.02 0.02) = 0.000% Distance limit 3.21 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 = 7.59, residual support = 243.6: HG LEU 63 - HN LEU 63 2.96 +/- 0.51 99.510% * 99.5055% (1.00 7.59 243.63) = 100.000% kept QG1 VAL 107 - HN LEU 63 8.04 +/- 0.43 0.454% * 0.0460% (0.18 0.02 0.15) = 0.000% HG3 LYS+ 112 - HN LEU 63 11.71 +/- 0.82 0.034% * 0.1909% (0.73 0.02 0.02) = 0.000% QG2 VAL 24 - HN LEU 63 19.30 +/- 0.59 0.002% * 0.2576% (0.98 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 2 structures by 0.14 A, kept. Peak 907 (0.88, 7.59, 120.97 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 7.61, residual support = 243.6: O HB3 LEU 63 - HN LEU 63 3.41 +/- 0.11 96.575% * 99.4091% (0.97 7.61 243.63) = 99.996% kept QG1 VAL 18 - HN LEU 63 7.43 +/- 0.58 1.074% * 0.1424% (0.53 0.02 0.02) = 0.002% QG1 VAL 70 - HN LEU 63 7.79 +/- 0.61 0.835% * 0.1113% (0.41 0.02 0.02) = 0.001% QD1 LEU 123 - HN LEU 63 7.09 +/- 0.72 1.409% * 0.0603% (0.22 0.02 0.02) = 0.001% QD1 LEU 71 - HN LEU 63 11.52 +/- 1.10 0.084% * 0.0603% (0.22 0.02 0.02) = 0.000% QG1 VAL 108 - HN LEU 63 13.81 +/- 0.35 0.023% * 0.2167% (0.80 0.02 0.02) = 0.000% Distance limit 3.53 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 = 0.867, support = 7.01, residual support = 243.6: QD1 LEU 63 - HN LEU 63 3.63 +/- 0.25 52.507% * 47.9469% (0.90 6.53 243.63) = 52.282% kept QD2 LEU 63 - HN LEU 63 3.69 +/- 0.54 44.542% * 51.5806% (0.84 7.54 243.63) = 47.713% kept QD2 LEU 115 - HN LEU 63 6.28 +/- 0.79 2.820% * 0.0928% (0.57 0.02 0.02) = 0.005% QD1 LEU 73 - HN LEU 63 11.82 +/- 0.66 0.042% * 0.1469% (0.90 0.02 0.02) = 0.000% QD1 LEU 104 - HN LEU 63 12.26 +/- 0.55 0.032% * 0.0506% (0.31 0.02 0.02) = 0.000% QG2 VAL 41 - HN LEU 63 12.61 +/- 0.43 0.028% * 0.0455% (0.28 0.02 0.02) = 0.000% QD2 LEU 80 - HN LEU 63 16.67 +/- 0.63 0.005% * 0.0862% (0.53 0.02 0.02) = 0.000% QD2 LEU 98 - HN LEU 63 13.56 +/- 0.47 0.018% * 0.0253% (0.15 0.02 0.02) = 0.000% QD1 LEU 80 - HN LEU 63 16.78 +/- 1.35 0.006% * 0.0253% (0.15 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.01 A, kept. Peak 909 (2.65, 7.86, 120.86 ppm): 3 chemical-shift based assignments, quality = 0.845, support = 3.84, residual support = 41.0: O HB2 ASP- 62 - HN ASP- 62 2.52 +/- 0.29 99.992% * 99.6575% (0.84 3.84 41.02) = 100.000% kept HB2 PRO 52 - HN ASP- 62 14.94 +/- 0.82 0.003% * 0.2376% (0.39 0.02 0.02) = 0.000% QB ASP- 113 - HN ASP- 62 13.78 +/- 0.46 0.005% * 0.1049% (0.17 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.02 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 2.51 +/- 0.29 99.998% * 98.5733% (0.82 3.84 41.02) = 100.000% kept HG3 MET 96 - HN ASP- 62 16.10 +/- 0.50 0.002% * 0.5014% (0.80 0.02 0.02) = 0.000% HG2 GLU- 36 - HN ASP- 62 23.80 +/- 1.82 0.000% * 0.3944% (0.63 0.02 0.02) = 0.000% HB3 ASP- 86 - HN ASP- 62 23.32 +/- 0.65 0.000% * 0.3075% (0.49 0.02 0.02) = 0.000% HG2 GLU- 29 - HN ASP- 62 24.04 +/- 1.37 0.000% * 0.2233% (0.35 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.01 A, kept. Peak 911 (1.84, 7.86, 120.86 ppm): 14 chemical-shift based assignments, quality = 0.374, support = 0.0194, residual support = 0.0194: QB LYS+ 66 - HN ASP- 62 6.31 +/- 0.48 88.264% * 5.0993% (0.32 0.02 0.02) = 81.405% kept HG LEU 123 - HN ASP- 62 11.05 +/- 0.60 3.391% * 12.8527% (0.82 0.02 0.02) = 7.883% kept HG3 PRO 68 - HN ASP- 62 12.33 +/- 1.19 2.472% * 8.7895% (0.56 0.02 0.02) = 3.930% kept HG2 ARG+ 54 - HN ASP- 62 12.78 +/- 0.93 1.583% * 7.6923% (0.49 0.02 0.02) = 2.203% kept HB3 PRO 52 - HN ASP- 62 14.62 +/- 1.23 0.715% * 12.8527% (0.82 0.02 0.02) = 1.663% kept HB3 ASP- 105 - HN ASP- 62 14.27 +/- 0.59 0.726% * 7.1484% (0.45 0.02 0.02) = 0.938% HG2 PRO 93 - HN ASP- 62 12.91 +/- 0.81 1.369% * 2.3795% (0.15 0.02 0.02) = 0.589% QB LYS+ 106 - HN ASP- 62 14.19 +/- 0.43 0.751% * 3.3879% (0.21 0.02 0.02) = 0.460% HB VAL 41 - HN ASP- 62 16.90 +/- 0.53 0.256% * 7.6923% (0.49 0.02 0.02) = 0.356% QB LYS+ 33 - HN ASP- 62 17.58 +/- 0.66 0.205% * 5.5858% (0.35 0.02 0.02) = 0.207% HG12 ILE 103 - HN ASP- 62 19.62 +/- 0.66 0.105% * 9.8662% (0.63 0.02 0.02) = 0.188% HB ILE 103 - HN ASP- 62 20.72 +/- 0.54 0.075% * 8.2409% (0.52 0.02 0.02) = 0.112% HB3 GLN 90 - HN ASP- 62 23.17 +/- 0.66 0.040% * 4.6346% (0.29 0.02 0.02) = 0.033% QB LYS+ 81 - HN ASP- 62 22.36 +/- 0.47 0.048% * 3.7777% (0.24 0.02 0.02) = 0.033% Distance limit 4.21 A violated in 20 structures by 2.01 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 = 8.28: QB ALA 61 - HN ASP- 62 2.73 +/- 0.13 98.006% * 94.7960% (0.80 2.79 8.28) = 99.990% kept QG LYS+ 66 - HN ASP- 62 5.50 +/- 0.79 1.879% * 0.4468% (0.52 0.02 0.02) = 0.009% QB ALA 110 - HN ASP- 62 10.50 +/- 0.67 0.034% * 0.7366% (0.86 0.02 0.02) = 0.000% HB3 LEU 67 - HN ASP- 62 10.18 +/- 0.63 0.042% * 0.5898% (0.69 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ASP- 62 11.89 +/- 0.83 0.016% * 0.3585% (0.42 0.02 0.02) = 0.000% HG12 ILE 19 - HN ASP- 62 14.16 +/- 0.69 0.005% * 0.7301% (0.85 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ASP- 62 14.02 +/- 1.24 0.007% * 0.3875% (0.45 0.02 0.02) = 0.000% HG LEU 73 - HN ASP- 62 13.32 +/- 0.71 0.008% * 0.3028% (0.35 0.02 0.02) = 0.000% HG LEU 80 - HN ASP- 62 19.75 +/- 1.08 0.001% * 0.7349% (0.86 0.02 0.02) = 0.000% QB LEU 98 - HN ASP- 62 16.23 +/- 0.57 0.002% * 0.1837% (0.21 0.02 0.02) = 0.000% HB2 LEU 80 - HN ASP- 62 19.57 +/- 1.05 0.001% * 0.5060% (0.59 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ASP- 62 23.73 +/- 1.26 0.000% * 0.2273% (0.27 0.02 0.02) = 0.000% Distance limit 3.26 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 = 0.835, support = 1.65, residual support = 3.1: QB LYS+ 65 - HN LEU 63 4.65 +/- 0.29 53.686% * 54.5720% (0.76 1.93 1.67) = 61.091% kept QB LYS+ 66 - HN LEU 63 4.83 +/- 0.41 44.703% * 41.7297% (0.95 1.19 5.34) = 38.898% kept HG LEU 123 - HN LEU 63 9.22 +/- 0.61 0.920% * 0.2773% (0.38 0.02 0.02) = 0.005% HB2 LEU 71 - HN LEU 63 12.25 +/- 0.77 0.162% * 0.5365% (0.73 0.02 0.02) = 0.002% HG2 PRO 93 - HN LEU 63 13.25 +/- 0.88 0.102% * 0.7323% (0.99 0.02 0.02) = 0.002% HB3 GLN 17 - HN LEU 63 11.06 +/- 0.68 0.301% * 0.1645% (0.22 0.02 0.02) = 0.001% HB VAL 41 - HN LEU 63 14.73 +/- 0.49 0.050% * 0.5916% (0.80 0.02 0.02) = 0.001% HB3 PRO 52 - HN LEU 63 15.38 +/- 1.33 0.044% * 0.2773% (0.38 0.02 0.02) = 0.000% QB LYS+ 102 - HN LEU 63 18.20 +/- 0.62 0.014% * 0.6409% (0.87 0.02 0.02) = 0.000% HG12 ILE 103 - HN LEU 63 17.46 +/- 0.62 0.018% * 0.4780% (0.65 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 914 (3.93, 7.72, 117.18 ppm): 7 chemical-shift based assignments, quality = 0.687, support = 5.0, residual support = 41.9: O HA PHE 60 - HN ALA 61 3.64 +/- 0.01 99.829% * 97.6206% (0.69 5.00 41.87) = 99.999% kept QB SER 117 - HN ALA 61 13.77 +/- 0.40 0.034% * 0.5635% (0.99 0.02 0.02) = 0.000% HB THR 94 - HN ALA 61 13.37 +/- 0.56 0.042% * 0.3906% (0.69 0.02 0.02) = 0.000% HA2 GLY 51 - HN ALA 61 14.58 +/- 0.59 0.025% * 0.4749% (0.84 0.02 0.02) = 0.000% HA ALA 120 - HN ALA 61 13.58 +/- 0.39 0.037% * 0.1939% (0.34 0.02 0.02) = 0.000% QB SER 48 - HN ALA 61 15.26 +/- 0.72 0.019% * 0.3219% (0.57 0.02 0.02) = 0.000% HA LYS+ 121 - HN ALA 61 16.09 +/- 0.42 0.013% * 0.4345% (0.76 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 915 (3.74, 7.72, 117.18 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 2.76, residual support = 17.9: O HA ALA 61 - HN ALA 61 2.81 +/- 0.05 98.126% * 98.6228% (0.95 2.76 17.95) = 99.991% kept HD3 PRO 58 - HN ALA 61 5.46 +/- 0.19 1.849% * 0.4887% (0.65 0.02 1.06) = 0.009% HD2 PRO 68 - HN ALA 61 12.48 +/- 1.01 0.015% * 0.6049% (0.80 0.02 0.02) = 0.000% HA VAL 75 - HN ALA 61 13.26 +/- 0.77 0.010% * 0.2835% (0.38 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 916 (3.41, 7.72, 117.18 ppm): 3 chemical-shift based assignments, quality = 0.835, support = 4.9, residual support = 41.9: HB2 PHE 60 - HN ALA 61 2.76 +/- 0.36 99.905% * 99.4680% (0.84 4.90 41.87) = 100.000% kept HB THR 46 - HN ALA 61 9.13 +/- 0.60 0.094% * 0.0962% (0.20 0.02 0.02) = 0.000% HB2 TRP 87 - HN ALA 61 19.56 +/- 0.64 0.001% * 0.4358% (0.90 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 917 (2.97, 7.72, 117.18 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 5.0, residual support = 41.9: HB3 PHE 60 - HN ALA 61 2.85 +/- 0.72 99.965% * 99.1923% (0.98 5.00 41.87) = 100.000% kept QE LYS+ 106 - HN ALA 61 15.56 +/- 0.85 0.009% * 0.3512% (0.87 0.02 0.02) = 0.000% HB2 PHE 97 - HN ALA 61 14.04 +/- 0.63 0.018% * 0.1664% (0.41 0.02 0.02) = 0.000% HB3 TRP 27 - HN ALA 61 17.00 +/- 0.76 0.006% * 0.1520% (0.38 0.02 0.02) = 0.000% HB2 ASN 35 - HN ALA 61 22.36 +/- 0.98 0.001% * 0.1381% (0.34 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 918 (1.44, 7.72, 117.18 ppm): 11 chemical-shift based assignments, quality = 0.726, support = 4.01, residual support = 17.9: O QB ALA 61 - HN ALA 61 2.07 +/- 0.08 99.901% * 95.4726% (0.73 4.01 17.95) = 99.999% kept QG LYS+ 66 - HN ALA 61 7.65 +/- 0.77 0.047% * 0.6424% (0.98 0.02 0.02) = 0.000% HB3 LEU 115 - HN ALA 61 8.38 +/- 0.61 0.026% * 0.3975% (0.61 0.02 0.02) = 0.000% QB ALA 110 - HN ALA 61 9.56 +/- 0.67 0.012% * 0.3190% (0.49 0.02 0.02) = 0.000% HB3 LEU 67 - HN ALA 61 11.34 +/- 0.67 0.004% * 0.5685% (0.87 0.02 0.02) = 0.000% HG LEU 73 - HN ALA 61 12.22 +/- 0.84 0.003% * 0.6495% (0.99 0.02 0.02) = 0.000% HG LEU 67 - HN ALA 61 11.51 +/- 1.03 0.004% * 0.3190% (0.49 0.02 0.02) = 0.000% HG12 ILE 19 - HN ALA 61 13.01 +/- 0.83 0.002% * 0.2694% (0.41 0.02 0.02) = 0.000% HG LEU 40 - HN ALA 61 14.45 +/- 0.85 0.001% * 0.3975% (0.61 0.02 0.02) = 0.000% HG LEU 80 - HN ALA 61 17.62 +/- 1.08 0.000% * 0.3448% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ALA 61 23.90 +/- 1.25 0.000% * 0.6199% (0.95 0.02 0.02) = 0.000% Distance limit 2.82 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 = 6.08, residual support = 37.7: HD3 PRO 58 - HN PHE 59 2.36 +/- 0.07 99.867% * 99.4975% (0.76 6.08 37.69) = 100.000% kept HA ALA 61 - HN PHE 59 7.15 +/- 0.17 0.129% * 0.1140% (0.26 0.02 0.56) = 0.000% HA VAL 75 - HN PHE 59 15.60 +/- 0.97 0.001% * 0.3224% (0.74 0.02 0.02) = 0.000% HD2 PRO 68 - HN PHE 59 14.43 +/- 1.27 0.002% * 0.0661% (0.15 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 921 (3.33, 7.25, 119.50 ppm): 6 chemical-shift based assignments, quality = 0.765, support = 4.37, residual support = 55.6: O HB2 PHE 59 - HN PHE 59 2.55 +/- 0.24 99.605% * 98.1855% (0.76 4.37 55.64) = 99.998% kept QB PHE 55 - HN PHE 59 6.85 +/- 0.57 0.305% * 0.4287% (0.73 0.02 0.02) = 0.001% HB3 CYS 53 - HN PHE 59 9.69 +/- 0.72 0.045% * 0.3113% (0.53 0.02 0.02) = 0.000% HD2 ARG+ 54 - HN PHE 59 10.74 +/- 1.18 0.027% * 0.2749% (0.47 0.02 0.02) = 0.000% HD3 PRO 93 - HN PHE 59 11.79 +/- 0.42 0.012% * 0.3931% (0.67 0.02 0.02) = 0.000% HD3 PRO 68 - HN PHE 59 13.74 +/- 1.13 0.006% * 0.4064% (0.69 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 922 (3.17, 7.25, 119.50 ppm): 3 chemical-shift based assignments, quality = 0.669, support = 4.98, residual support = 55.6: O HB3 PHE 59 - HN PHE 59 2.20 +/- 0.21 99.966% * 99.8371% (0.67 4.98 55.64) = 100.000% kept HB2 PHE 95 - HN PHE 59 8.70 +/- 0.81 0.034% * 0.0714% (0.12 0.02 0.02) = 0.000% HB3 TRP 49 - HN PHE 59 18.27 +/- 0.66 0.000% * 0.0915% (0.15 0.02 0.02) = 0.000% Distance limit 3.09 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 = 6.28, residual support = 37.7: O HB2 PRO 58 - HN PHE 59 3.04 +/- 0.32 99.681% * 95.4474% (0.19 6.28 37.69) = 99.997% kept HB2 GLN 116 - HN PHE 59 8.56 +/- 0.68 0.300% * 1.0187% (0.64 0.02 0.02) = 0.003% HB3 PHE 97 - HN PHE 59 13.72 +/- 0.69 0.016% * 0.8378% (0.53 0.02 0.02) = 0.000% QG GLU- 79 - HN PHE 59 19.17 +/- 0.97 0.002% * 0.9766% (0.62 0.02 0.02) = 0.000% HB2 GLU- 100 - HN PHE 59 24.28 +/- 0.72 0.001% * 1.1259% (0.71 0.02 0.02) = 0.000% QG GLN 32 - HN PHE 59 23.47 +/- 0.91 0.001% * 0.5937% (0.38 0.02 0.02) = 0.000% Distance limit 4.20 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 = 6.28, residual support = 37.7: HG2 PRO 58 - HN PHE 59 2.55 +/- 0.16 99.885% * 98.7235% (0.76 6.28 37.69) = 100.000% kept HB2 PRO 93 - HN PHE 59 9.02 +/- 0.50 0.058% * 0.1319% (0.32 0.02 0.02) = 0.000% HG3 PRO 52 - HN PHE 59 12.57 +/- 0.84 0.008% * 0.3146% (0.76 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN PHE 59 9.90 +/- 0.89 0.041% * 0.0562% (0.14 0.02 0.02) = 0.000% HB VAL 108 - HN PHE 59 13.20 +/- 0.67 0.006% * 0.0434% (0.10 0.02 0.02) = 0.000% HB2 PRO 68 - HN PHE 59 16.55 +/- 1.09 0.002% * 0.0892% (0.21 0.02 0.02) = 0.000% HB2 GLU- 14 - HN PHE 59 21.36 +/- 1.64 0.000% * 0.3202% (0.77 0.02 0.02) = 0.000% HG2 MET 11 - HN PHE 59 28.09 +/- 2.72 0.000% * 0.3209% (0.77 0.02 0.02) = 0.000% Distance limit 3.97 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 = 37.4: O HB3 PRO 58 - HN PHE 59 4.00 +/- 0.16 87.264% * 90.8807% (0.69 6.28 37.69) = 98.729% kept HB ILE 56 - HN PHE 59 5.73 +/- 0.53 12.612% * 8.0960% (0.19 2.01 17.57) = 1.271% kept HB2 MET 92 - HN PHE 59 14.04 +/- 0.95 0.053% * 0.2345% (0.56 0.02 0.02) = 0.000% HB3 MET 96 - HN PHE 59 13.81 +/- 0.78 0.057% * 0.0805% (0.19 0.02 0.02) = 0.000% HB3 GLN 30 - HN PHE 59 19.37 +/- 1.02 0.007% * 0.1828% (0.44 0.02 0.02) = 0.000% HB3 GLU- 14 - HN PHE 59 21.47 +/- 1.50 0.004% * 0.1699% (0.41 0.02 0.02) = 0.000% HG3 MET 11 - HN PHE 59 28.38 +/- 2.87 0.001% * 0.2345% (0.56 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN PHE 59 24.88 +/- 0.77 0.002% * 0.1212% (0.29 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.22 A, kept. Peak 926 (1.71, 7.25, 119.50 ppm): 9 chemical-shift based assignments, quality = 0.669, support = 4.11, residual support = 17.6: QG1 ILE 56 - HN PHE 59 4.24 +/- 0.59 99.254% * 97.6499% (0.67 4.11 17.57) = 99.998% kept HD2 LYS+ 111 - HN PHE 59 11.92 +/- 0.54 0.260% * 0.1868% (0.26 0.02 0.02) = 0.001% QD LYS+ 106 - HN PHE 59 14.06 +/- 0.77 0.098% * 0.4385% (0.62 0.02 0.02) = 0.000% HB3 MET 92 - HN PHE 59 13.39 +/- 0.80 0.134% * 0.2455% (0.35 0.02 0.02) = 0.000% HB2 LEU 73 - HN PHE 59 14.72 +/- 0.95 0.079% * 0.3321% (0.47 0.02 0.02) = 0.000% QD LYS+ 99 - HN PHE 59 17.46 +/- 0.79 0.027% * 0.4574% (0.64 0.02 0.02) = 0.000% HB2 LEU 123 - HN PHE 59 13.74 +/- 0.80 0.108% * 0.0845% (0.12 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN PHE 59 19.02 +/- 1.07 0.016% * 0.4185% (0.59 0.02 0.02) = 0.000% HB ILE 89 - HN PHE 59 17.83 +/- 0.77 0.024% * 0.1868% (0.26 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 1 structures by 0.23 A, kept. Peak 927 (3.76, 7.41, 127.14 ppm): 4 chemical-shift based assignments, quality = 0.341, support = 0.0198, residual support = 1.93: HA ALA 61 - HN ALA 57 8.48 +/- 0.45 98.282% * 14.7090% (0.34 0.02 1.99) = 96.945% kept HD2 PRO 68 - HN ALA 57 17.73 +/- 1.15 1.253% * 22.6869% (0.53 0.02 0.02) = 1.906% kept HA VAL 24 - HN ALA 57 21.94 +/- 1.00 0.358% * 41.6148% (0.97 0.02 0.02) = 0.998% HA LYS+ 38 - HN ALA 57 26.61 +/- 0.86 0.107% * 20.9893% (0.49 0.02 0.02) = 0.151% Distance limit 3.44 A violated in 20 structures by 5.03 A, eliminated. Peak unassigned. Peak 928 (3.36, 7.41, 127.14 ppm): 4 chemical-shift based assignments, quality = 0.368, support = 0.02, residual support = 0.02: HB3 CYS 53 - HN ALA 57 6.58 +/- 0.80 51.429% * 30.3140% (0.34 0.02 0.02) = 48.772% kept HD2 ARG+ 54 - HN ALA 57 7.08 +/- 1.51 41.364% * 36.5352% (0.41 0.02 0.02) = 47.277% kept HD3 PRO 93 - HN ALA 57 9.33 +/- 0.61 6.990% * 17.5871% (0.20 0.02 0.02) = 3.846% kept HD3 PRO 68 - HN ALA 57 17.05 +/- 1.09 0.217% * 15.5637% (0.18 0.02 0.02) = 0.106% Distance limit 4.38 A violated in 17 structures by 1.41 A, eliminated. Peak unassigned. Peak 929 (1.90, 7.41, 127.14 ppm): 8 chemical-shift based assignments, quality = 0.591, support = 4.49, residual support = 25.3: HB3 PRO 58 - HN ALA 57 5.14 +/- 0.32 25.931% * 75.0905% (0.90 4.23 25.28) = 52.698% kept HB ILE 56 - HN ALA 57 4.17 +/- 0.50 73.890% * 23.6538% (0.25 4.79 25.25) = 47.301% kept HB2 MET 92 - HN ALA 57 12.37 +/- 1.06 0.129% * 0.2877% (0.73 0.02 0.02) = 0.001% HB3 MET 96 - HN ALA 57 14.92 +/- 0.93 0.039% * 0.0988% (0.25 0.02 0.02) = 0.000% HB3 GLN 30 - HN ALA 57 20.11 +/- 0.94 0.006% * 0.2243% (0.57 0.02 0.02) = 0.000% HB3 GLU- 14 - HN ALA 57 22.48 +/- 1.79 0.004% * 0.2085% (0.53 0.02 0.02) = 0.000% HG3 MET 11 - HN ALA 57 29.83 +/- 3.18 0.001% * 0.2877% (0.73 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ALA 57 27.73 +/- 0.88 0.001% * 0.1487% (0.38 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.04 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 2.26 +/- 0.35 99.942% * 97.7426% (0.92 4.58 23.21) = 100.000% kept HD2 LYS+ 74 - HN ALA 57 9.59 +/- 0.97 0.038% * 0.4581% (0.99 0.02 0.02) = 0.000% QD LYS+ 65 - HN ALA 57 11.24 +/- 0.80 0.012% * 0.2250% (0.49 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN ALA 57 13.61 +/- 0.54 0.004% * 0.4145% (0.90 0.02 0.02) = 0.000% HB2 LYS+ 121 - HN ALA 57 15.52 +/- 0.62 0.002% * 0.2432% (0.53 0.02 0.02) = 0.000% HB3 LEU 123 - HN ALA 57 17.62 +/- 1.35 0.001% * 0.2990% (0.65 0.02 0.02) = 0.000% HB VAL 83 - HN ALA 57 18.79 +/- 1.11 0.001% * 0.1900% (0.41 0.02 0.02) = 0.000% QD LYS+ 33 - HN ALA 57 21.79 +/- 1.35 0.000% * 0.2990% (0.65 0.02 0.02) = 0.000% QD LYS+ 38 - HN ALA 57 26.82 +/- 0.82 0.000% * 0.1285% (0.28 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.03 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 3.39 +/- 0.54 99.777% * 97.2053% (0.87 4.79 25.25) = 99.999% kept HG2 LYS+ 74 - HN ALA 57 10.65 +/- 1.28 0.150% * 0.2098% (0.45 0.02 0.02) = 0.000% QB ALA 91 - HN ALA 57 12.66 +/- 0.62 0.047% * 0.4517% (0.97 0.02 0.02) = 0.000% QG2 THR 39 - HN ALA 57 17.84 +/- 0.75 0.006% * 0.4517% (0.97 0.02 0.02) = 0.000% HG13 ILE 19 - HN ALA 57 17.67 +/- 0.66 0.006% * 0.3215% (0.69 0.02 0.02) = 0.000% QB ALA 34 - HN ALA 57 18.09 +/- 0.67 0.005% * 0.3215% (0.69 0.02 0.02) = 0.000% HG LEU 71 - HN ALA 57 19.53 +/- 1.26 0.004% * 0.1924% (0.41 0.02 0.02) = 0.000% QG2 THR 23 - HN ALA 57 20.45 +/- 0.87 0.003% * 0.1596% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN ALA 57 23.32 +/- 1.11 0.001% * 0.2278% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ALA 57 29.45 +/- 0.83 0.000% * 0.4587% (0.98 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.07 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 2.77 +/- 0.52 99.928% * 98.2918% (0.36 3.63 59.77) = 100.000% kept QE LYS+ 66 - HD21 ASN 69 10.97 +/- 1.07 0.063% * 0.6988% (0.47 0.02 0.02) = 0.000% HB3 ASN 35 - HD21 ASN 69 14.70 +/- 1.66 0.008% * 0.4401% (0.30 0.02 0.02) = 0.000% HB2 ASP- 76 - HD21 ASN 69 23.87 +/- 0.91 0.000% * 0.4401% (0.30 0.02 0.02) = 0.000% HB2 ASP- 78 - HD21 ASN 69 28.43 +/- 1.04 0.000% * 0.1291% (0.09 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.02 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 3.26 +/- 0.77 98.298% * 97.4976% (0.32 4.15 26.27) = 99.994% kept QD1 LEU 71 - HD21 ASN 69 8.45 +/- 1.33 0.865% * 0.2830% (0.19 0.02 0.02) = 0.003% QD1 LEU 123 - HD21 ASN 69 8.65 +/- 1.36 0.614% * 0.2830% (0.19 0.02 0.02) = 0.002% HB3 LEU 63 - HD21 ASN 69 10.36 +/- 0.99 0.167% * 0.8297% (0.56 0.02 0.02) = 0.001% QG1 VAL 18 - HD21 ASN 69 12.56 +/- 1.00 0.053% * 0.5699% (0.39 0.02 0.02) = 0.000% QG1 VAL 108 - HD21 ASN 69 20.16 +/- 0.76 0.003% * 0.5367% (0.36 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.02 A, kept. Peak 934 (4.37, 7.68, 113.30 ppm): 7 chemical-shift based assignments, quality = 0.359, support = 0.0198, residual support = 0.0198: HA LEU 123 - HD21 ASN 69 8.40 +/- 0.98 28.477% * 14.3693% (0.39 0.02 0.02) = 49.582% kept HA LYS+ 99 - HD21 ASN 69 9.42 +/- 1.58 10.365% * 19.7883% (0.53 0.02 0.02) = 24.853% kept HA LEU 40 - HD21 ASN 69 7.22 +/- 1.74 58.129% * 2.8311% (0.08 0.02 0.02) = 19.941% kept HA ASN 35 - HD21 ASN 69 12.20 +/- 1.80 2.105% * 17.4728% (0.47 0.02 0.02) = 4.457% kept HA PHE 59 - HD21 ASN 69 15.33 +/- 0.90 0.743% * 8.6000% (0.23 0.02 0.02) = 0.774% HA ILE 56 - HD21 ASN 69 20.50 +/- 0.73 0.117% * 16.7505% (0.45 0.02 0.02) = 0.237% HA ASP- 113 - HD21 ASN 69 22.56 +/- 1.03 0.064% * 20.1881% (0.54 0.02 0.02) = 0.156% Distance limit 4.71 A violated in 19 structures by 1.62 A, eliminated. Peak unassigned. Peak 935 (3.33, 7.59, 115.08 ppm): 12 chemical-shift based assignments, quality = 0.965, support = 4.28, residual support = 15.5: QB PHE 55 - HN ILE 56 2.88 +/- 0.30 94.295% * 97.6876% (0.97 4.28 15.52) = 99.973% kept HB3 CYS 53 - HN ILE 56 5.18 +/- 0.31 3.460% * 0.4569% (0.97 0.02 0.02) = 0.017% HB2 PHE 59 - HN ILE 56 6.49 +/- 0.81 1.190% * 0.3618% (0.76 0.02 17.57) = 0.005% HD2 ARG+ 54 - HN ILE 56 6.90 +/- 0.38 0.588% * 0.4370% (0.92 0.02 0.02) = 0.003% HD3 PRO 93 - HN ILE 56 7.09 +/- 0.64 0.454% * 0.4724% (1.00 0.02 0.02) = 0.002% HD3 PRO 68 - HN ILE 56 19.26 +/- 0.98 0.001% * 0.4692% (0.99 0.02 0.02) = 0.000% HD3 PRO 93 - HZ2 TRP 87 16.10 +/- 0.50 0.004% * 0.0205% (0.04 0.02 0.02) = 0.000% HB3 CYS 53 - HZ2 TRP 87 17.03 +/- 0.67 0.003% * 0.0198% (0.04 0.02 0.02) = 0.000% HB2 PHE 59 - HZ2 TRP 87 17.39 +/- 1.19 0.003% * 0.0157% (0.03 0.02 0.02) = 0.000% QB PHE 55 - HZ2 TRP 87 19.63 +/- 0.93 0.001% * 0.0198% (0.04 0.02 0.02) = 0.000% HD3 PRO 68 - HZ2 TRP 87 21.84 +/- 0.93 0.001% * 0.0204% (0.04 0.02 0.02) = 0.000% HD2 ARG+ 54 - HZ2 TRP 87 24.67 +/- 1.14 0.000% * 0.0190% (0.04 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.01 A, kept. Peak 936 (1.89, 7.59, 115.08 ppm): 28 chemical-shift based assignments, quality = 0.867, support = 6.0, residual support = 116.9: O HB ILE 56 - HN ILE 56 2.43 +/- 0.31 98.464% * 97.6335% (0.87 6.00 116.91) = 99.999% kept HG2 ARG+ 54 - HN ILE 56 5.99 +/- 0.54 1.224% * 0.0658% (0.18 0.02 0.02) = 0.001% HB3 PRO 58 - HN ILE 56 7.46 +/- 0.48 0.131% * 0.3006% (0.80 0.02 0.12) = 0.000% HB2 MET 92 - HN ILE 56 10.20 +/- 1.26 0.056% * 0.3552% (0.95 0.02 0.02) = 0.000% QB LYS+ 106 - HN ILE 56 13.15 +/- 0.79 0.005% * 0.1683% (0.45 0.02 0.02) = 0.000% HB3 GLN 30 - HZ2 TRP 87 9.74 +/- 0.55 0.036% * 0.0163% (0.04 0.02 0.02) = 0.000% QB LYS+ 106 - HZ2 TRP 87 9.71 +/- 0.99 0.035% * 0.0073% (0.02 0.02 0.02) = 0.000% HB3 GLN 90 - HN ILE 56 16.56 +/- 0.96 0.001% * 0.1281% (0.34 0.02 0.02) = 0.000% HB3 GLN 30 - HN ILE 56 21.06 +/- 0.94 0.000% * 0.3746% (1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ILE 56 16.45 +/- 0.54 0.001% * 0.0743% (0.20 0.02 0.02) = 0.000% QB LYS+ 81 - HN ILE 56 18.83 +/- 0.62 0.001% * 0.1543% (0.41 0.02 0.02) = 0.000% QB LYS+ 81 - HZ2 TRP 87 11.40 +/- 0.29 0.012% * 0.0067% (0.02 0.02 0.02) = 0.000% HB2 MET 92 - HZ2 TRP 87 14.16 +/- 1.73 0.003% * 0.0154% (0.04 0.02 0.02) = 0.000% HB ILE 103 - HZ2 TRP 87 11.04 +/- 0.95 0.016% * 0.0025% (0.01 0.02 0.02) = 0.000% QB LYS+ 33 - HZ2 TRP 87 12.62 +/- 0.39 0.007% * 0.0045% (0.01 0.02 0.02) = 0.000% QB LYS+ 33 - HN ILE 56 22.42 +/- 0.80 0.000% * 0.1044% (0.28 0.02 0.02) = 0.000% HB3 GLN 90 - HZ2 TRP 87 14.51 +/- 0.74 0.003% * 0.0056% (0.01 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ILE 56 28.96 +/- 0.70 0.000% * 0.3623% (0.97 0.02 0.02) = 0.000% HB ILE 103 - HN ILE 56 21.67 +/- 0.76 0.000% * 0.0579% (0.15 0.02 0.02) = 0.000% HG3 PRO 68 - HN ILE 56 21.26 +/- 1.55 0.000% * 0.0508% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 38 - HZ2 TRP 87 18.57 +/- 0.48 0.001% * 0.0157% (0.04 0.02 0.02) = 0.000% HB ILE 56 - HZ2 TRP 87 18.02 +/- 1.05 0.001% * 0.0141% (0.04 0.02 0.02) = 0.000% HB3 ASP- 105 - HZ2 TRP 87 15.17 +/- 0.73 0.002% * 0.0032% (0.01 0.02 0.02) = 0.000% HG3 MET 11 - HN ILE 56 32.20 +/- 2.91 0.000% * 0.0579% (0.15 0.02 0.02) = 0.000% HB3 PRO 58 - HZ2 TRP 87 23.07 +/- 0.84 0.000% * 0.0130% (0.03 0.02 0.02) = 0.000% HG2 ARG+ 54 - HZ2 TRP 87 22.68 +/- 1.11 0.000% * 0.0029% (0.01 0.02 0.02) = 0.000% HG3 PRO 68 - HZ2 TRP 87 22.53 +/- 1.54 0.000% * 0.0022% (0.01 0.02 0.02) = 0.000% HG3 MET 11 - HZ2 TRP 87 31.12 +/- 3.36 0.000% * 0.0025% (0.01 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.03 A, kept. Peak 937 (1.71, 7.59, 115.08 ppm): 18 chemical-shift based assignments, quality = 0.867, support = 5.17, residual support = 116.9: QG1 ILE 56 - HN ILE 56 4.02 +/- 0.30 95.790% * 98.0277% (0.87 5.17 116.91) = 99.997% kept HB3 MET 92 - HN ILE 56 9.26 +/- 1.02 0.951% * 0.1958% (0.45 0.02 0.02) = 0.002% HD2 LYS+ 111 - HN ILE 56 10.74 +/- 0.53 0.288% * 0.1490% (0.34 0.02 2.30) = 0.000% QD LYS+ 106 - HN ILE 56 14.90 +/- 0.81 0.043% * 0.3497% (0.80 0.02 0.02) = 0.000% QD LYS+ 106 - HZ2 TRP 87 10.46 +/- 1.77 0.715% * 0.0152% (0.03 0.02 0.02) = 0.000% HB2 LEU 73 - HZ2 TRP 87 8.99 +/- 0.47 0.861% * 0.0115% (0.03 0.02 0.02) = 0.000% HB ILE 89 - HZ2 TRP 87 8.62 +/- 0.41 1.112% * 0.0065% (0.01 0.02 15.34) = 0.000% HB2 LEU 73 - HN ILE 56 16.18 +/- 0.90 0.026% * 0.2649% (0.61 0.02 0.02) = 0.000% HB ILE 89 - HN ILE 56 15.31 +/- 0.79 0.037% * 0.1490% (0.34 0.02 0.02) = 0.000% QD LYS+ 99 - HN ILE 56 21.25 +/- 0.87 0.005% * 0.3648% (0.84 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN ILE 56 22.80 +/- 0.98 0.003% * 0.3338% (0.76 0.02 0.02) = 0.000% QG1 ILE 56 - HZ2 TRP 87 14.87 +/- 0.85 0.044% * 0.0164% (0.04 0.02 0.02) = 0.000% HB2 LEU 123 - HN ILE 56 19.18 +/- 0.91 0.009% * 0.0674% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 99 - HZ2 TRP 87 15.17 +/- 0.51 0.036% * 0.0145% (0.03 0.02 0.02) = 0.000% QD LYS+ 99 - HZ2 TRP 87 15.53 +/- 0.69 0.032% * 0.0158% (0.04 0.02 0.02) = 0.000% HB3 MET 92 - HZ2 TRP 87 15.13 +/- 1.27 0.041% * 0.0085% (0.02 0.02 0.02) = 0.000% HD2 LYS+ 111 - HZ2 TRP 87 22.27 +/- 0.94 0.004% * 0.0065% (0.01 0.02 0.02) = 0.000% HB2 LEU 123 - HZ2 TRP 87 23.25 +/- 0.88 0.003% * 0.0029% (0.01 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.24 A, kept. Peak 938 (1.45, 7.59, 115.08 ppm): 28 chemical-shift based assignments, quality = 0.197, support = 0.974, residual support = 6.86: QB ALA 110 - HN ILE 56 3.52 +/- 0.52 94.755% * 55.2373% (0.20 0.98 6.88) = 99.737% kept HB3 LEU 115 - HN ILE 56 7.63 +/- 0.70 1.663% * 5.2771% (0.92 0.02 0.02) = 0.167% HG LEU 115 - HN ILE 56 8.07 +/- 0.66 1.209% * 2.1455% (0.38 0.02 0.02) = 0.049% QB ALA 61 - HN ILE 56 8.12 +/- 0.54 0.885% * 2.1455% (0.38 0.02 0.02) = 0.036% QG LYS+ 66 - HN ILE 56 13.38 +/- 0.90 0.046% * 4.1511% (0.73 0.02 0.02) = 0.004% HG LEU 80 - HZ2 TRP 87 8.40 +/- 1.28 1.002% * 0.0552% (0.01 0.02 0.02) = 0.001% QB ALA 120 - HN ILE 56 14.57 +/- 0.36 0.026% * 2.1455% (0.38 0.02 0.02) = 0.001% HG LEU 73 - HZ2 TRP 87 9.99 +/- 0.51 0.225% * 0.2225% (0.04 0.02 0.02) = 0.001% HG LEU 73 - HN ILE 56 17.34 +/- 0.81 0.009% * 5.1268% (0.90 0.02 0.02) = 0.001% HG LEU 67 - HN ILE 56 18.52 +/- 1.36 0.007% * 4.7749% (0.84 0.02 0.02) = 0.001% HG LEU 40 - HN ILE 56 19.55 +/- 0.85 0.004% * 5.2771% (0.92 0.02 0.02) = 0.000% HB3 LEU 67 - HN ILE 56 18.59 +/- 1.04 0.006% * 3.0076% (0.53 0.02 0.02) = 0.000% HG LEU 80 - HN ILE 56 18.86 +/- 1.33 0.006% * 1.2727% (0.22 0.02 0.02) = 0.000% HG LEU 40 - HZ2 TRP 87 14.25 +/- 1.14 0.031% * 0.2290% (0.04 0.02 0.02) = 0.000% HG2 LYS+ 102 - HZ2 TRP 87 14.86 +/- 1.08 0.028% * 0.2394% (0.04 0.02 0.02) = 0.000% HG12 ILE 19 - HN ILE 56 19.53 +/- 0.89 0.004% * 0.8820% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ILE 56 26.49 +/- 1.31 0.001% * 5.5169% (0.97 0.02 0.02) = 0.000% HB3 LEU 40 - HN ILE 56 20.73 +/- 0.89 0.003% * 1.1313% (0.20 0.02 0.02) = 0.000% HB3 LEU 115 - HZ2 TRP 87 17.80 +/- 0.62 0.008% * 0.2290% (0.04 0.02 0.02) = 0.000% QB ALA 110 - HZ2 TRP 87 15.34 +/- 0.42 0.019% * 0.0491% (0.01 0.02 0.02) = 0.000% QB ALA 61 - HZ2 TRP 87 17.04 +/- 0.57 0.010% * 0.0931% (0.02 0.02 0.02) = 0.000% HB3 LEU 40 - HZ2 TRP 87 15.32 +/- 0.41 0.018% * 0.0491% (0.01 0.02 0.02) = 0.000% HG LEU 67 - HZ2 TRP 87 19.97 +/- 0.97 0.004% * 0.2072% (0.04 0.02 0.02) = 0.000% HG12 ILE 19 - HZ2 TRP 87 15.76 +/- 0.76 0.016% * 0.0383% (0.01 0.02 0.02) = 0.000% QG LYS+ 66 - HZ2 TRP 87 20.34 +/- 0.55 0.003% * 0.1801% (0.03 0.02 0.02) = 0.000% HB3 LEU 67 - HZ2 TRP 87 19.55 +/- 1.76 0.005% * 0.1305% (0.02 0.02 0.02) = 0.000% QB ALA 120 - HZ2 TRP 87 19.76 +/- 0.58 0.004% * 0.0931% (0.02 0.02 0.02) = 0.000% HG LEU 115 - HZ2 TRP 87 20.17 +/- 0.84 0.004% * 0.0931% (0.02 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.03 A, kept. Peak 939 (1.27, 7.59, 115.08 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 6.36, residual support = 116.9: QG2 ILE 56 - HN ILE 56 2.63 +/- 0.24 99.849% * 98.3859% (1.00 6.36 116.91) = 100.000% kept QB ALA 91 - HN ILE 56 11.02 +/- 0.57 0.022% * 0.2245% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN ILE 56 11.32 +/- 1.16 0.024% * 0.0612% (0.20 0.02 0.02) = 0.000% QB ALA 34 - HZ2 TRP 87 9.77 +/- 0.27 0.044% * 0.0127% (0.04 0.02 0.02) = 0.000% QB ALA 34 - HN ILE 56 18.99 +/- 0.66 0.001% * 0.2925% (0.95 0.02 0.02) = 0.000% QG2 THR 39 - HN ILE 56 19.21 +/- 0.78 0.001% * 0.2245% (0.73 0.02 0.02) = 0.000% QG2 THR 23 - HN ILE 56 20.77 +/- 0.78 0.001% * 0.2000% (0.65 0.02 0.02) = 0.000% QG2 ILE 56 - HZ2 TRP 87 13.62 +/- 1.10 0.007% * 0.0134% (0.04 0.02 0.02) = 0.000% QG2 THR 23 - HZ2 TRP 87 12.42 +/- 0.75 0.011% * 0.0087% (0.03 0.02 0.02) = 0.000% QB ALA 91 - HZ2 TRP 87 12.75 +/- 0.79 0.009% * 0.0097% (0.03 0.02 0.02) = 0.000% HG13 ILE 19 - HN ILE 56 19.40 +/- 0.74 0.001% * 0.1160% (0.38 0.02 0.02) = 0.000% QG2 THR 39 - HZ2 TRP 87 13.89 +/- 0.34 0.005% * 0.0097% (0.03 0.02 0.02) = 0.000% HG2 LYS+ 74 - HZ2 TRP 87 12.45 +/- 0.49 0.010% * 0.0027% (0.01 0.02 0.02) = 0.000% HG LEU 71 - HN ILE 56 20.93 +/- 1.17 0.000% * 0.0541% (0.18 0.02 0.02) = 0.000% HG LEU 71 - HZ2 TRP 87 12.88 +/- 1.10 0.009% * 0.0023% (0.01 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ILE 56 30.67 +/- 0.81 0.000% * 0.2925% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN ILE 56 24.28 +/- 0.93 0.000% * 0.0688% (0.22 0.02 0.02) = 0.000% HG13 ILE 19 - HZ2 TRP 87 15.85 +/- 0.46 0.002% * 0.0050% (0.02 0.02 0.02) = 0.000% HG3 LYS+ 38 - HZ2 TRP 87 19.16 +/- 0.81 0.001% * 0.0127% (0.04 0.02 0.02) = 0.000% HG3 LYS+ 99 - HZ2 TRP 87 16.61 +/- 0.56 0.002% * 0.0030% (0.01 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 941 (3.34, 7.87, 121.30 ppm): 12 chemical-shift based assignments, quality = 0.902, support = 5.19, residual support = 58.2: HB3 CYS 53 - HN ARG+ 54 4.06 +/- 0.22 42.580% * 34.3212% (0.94 5.07 28.89) = 52.677% kept HD2 ARG+ 54 - HN ARG+ 54 4.79 +/- 0.15 15.771% * 46.4765% (0.95 6.80 160.75) = 26.420% kept QB PHE 55 - HN ARG+ 54 4.29 +/- 0.11 30.889% * 18.7596% (0.76 3.43 2.34) = 20.887% kept HD3 PRO 93 - HN ARG+ 54 6.56 +/- 0.52 2.618% * 0.1225% (0.85 0.02 0.02) = 0.012% HB2 PHE 59 - HN ASP- 62 5.44 +/- 0.24 7.462% * 0.0134% (0.09 0.02 6.53) = 0.004% HB2 PHE 59 - HN ARG+ 54 10.20 +/- 0.94 0.195% * 0.0719% (0.50 0.02 0.02) = 0.001% HD3 PRO 68 - HN ASP- 62 10.16 +/- 0.90 0.201% * 0.0222% (0.15 0.02 0.02) = 0.000% QB PHE 55 - HN ASP- 62 10.44 +/- 0.45 0.151% * 0.0205% (0.14 0.02 0.02) = 0.000% HB3 CYS 53 - HN ASP- 62 12.26 +/- 0.87 0.064% * 0.0253% (0.18 0.02 0.02) = 0.000% HD2 ARG+ 54 - HN ASP- 62 12.96 +/- 1.56 0.051% * 0.0256% (0.18 0.02 0.02) = 0.000% HD3 PRO 93 - HN ASP- 62 14.99 +/- 0.61 0.017% * 0.0229% (0.16 0.02 0.02) = 0.000% HD3 PRO 68 - HN ARG+ 54 22.36 +/- 1.19 0.002% * 0.1185% (0.82 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.02 A, kept. Peak 944 (2.03, 7.87, 121.30 ppm): 28 chemical-shift based assignments, quality = 0.263, support = 6.47, residual support = 160.7: O HB2 ARG+ 54 - HN ARG+ 54 3.23 +/- 0.43 99.036% * 91.1782% (0.26 6.47 160.75) = 99.998% kept HB ILE 119 - HN ASP- 62 8.42 +/- 0.47 0.421% * 0.1073% (0.10 0.02 0.02) = 0.001% HB2 LYS+ 111 - HN ARG+ 54 12.89 +/- 0.46 0.031% * 0.8113% (0.76 0.02 0.02) = 0.000% HB2 GLN 17 - HN ASP- 62 10.00 +/- 0.82 0.157% * 0.1377% (0.13 0.02 0.02) = 0.000% HB3 PRO 68 - HN ASP- 62 11.91 +/- 0.82 0.047% * 0.1879% (0.18 0.02 0.02) = 0.000% HB VAL 108 - HN ARG+ 54 14.27 +/- 0.89 0.019% * 0.3456% (0.32 0.02 0.02) = 0.000% QB GLU- 114 - HN ARG+ 54 13.27 +/- 0.58 0.026% * 0.2256% (0.21 0.02 0.02) = 0.000% HB ILE 119 - HN ARG+ 54 16.49 +/- 0.70 0.007% * 0.5736% (0.54 0.02 0.02) = 0.000% QB GLU- 15 - HN ASP- 62 13.27 +/- 0.84 0.028% * 0.1377% (0.13 0.02 0.02) = 0.000% HB2 GLN 17 - HN ARG+ 54 17.88 +/- 1.32 0.005% * 0.7357% (0.69 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN ASP- 62 14.54 +/- 0.50 0.015% * 0.1518% (0.14 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN ASP- 62 12.65 +/- 0.90 0.038% * 0.0527% (0.05 0.02 0.02) = 0.000% HG2 PRO 68 - HN ASP- 62 11.48 +/- 1.18 0.075% * 0.0257% (0.02 0.02 0.02) = 0.000% QB GLU- 114 - HN ASP- 62 12.46 +/- 0.68 0.041% * 0.0422% (0.04 0.02 0.02) = 0.000% HB ILE 19 - HN ASP- 62 12.94 +/- 0.44 0.029% * 0.0332% (0.03 0.02 0.02) = 0.000% QB GLU- 15 - HN ARG+ 54 22.23 +/- 0.93 0.001% * 0.7357% (0.69 0.02 0.02) = 0.000% HG3 GLN 30 - HN ARG+ 54 23.36 +/- 1.16 0.001% * 0.8788% (0.82 0.02 0.02) = 0.000% HB3 PRO 68 - HN ARG+ 54 23.95 +/- 0.86 0.001% * 1.0042% (0.94 0.02 0.02) = 0.000% HB2 GLN 30 - HN ASP- 62 16.96 +/- 0.82 0.006% * 0.1073% (0.10 0.02 0.02) = 0.000% HB2 GLN 30 - HN ARG+ 54 22.49 +/- 0.96 0.001% * 0.5736% (0.54 0.02 0.02) = 0.000% HG3 GLN 30 - HN ASP- 62 18.49 +/- 1.05 0.004% * 0.1644% (0.15 0.02 0.02) = 0.000% HB VAL 108 - HN ASP- 62 16.20 +/- 0.54 0.008% * 0.0647% (0.06 0.02 0.02) = 0.000% HB ILE 19 - HN ARG+ 54 19.21 +/- 0.76 0.003% * 0.1774% (0.17 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ARG+ 54 27.59 +/- 0.82 0.000% * 0.5330% (0.50 0.02 0.02) = 0.000% HG2 PRO 68 - HN ARG+ 54 23.65 +/- 1.42 0.001% * 0.1371% (0.13 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ASP- 62 23.29 +/- 0.91 0.001% * 0.1226% (0.11 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ARG+ 54 31.20 +/- 0.82 0.000% * 0.6554% (0.61 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ASP- 62 26.32 +/- 0.62 0.000% * 0.0997% (0.09 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.19 A, kept. Peak 945 (1.86, 7.87, 121.30 ppm): 26 chemical-shift based assignments, quality = 0.937, support = 6.44, residual support = 160.7: HG2 ARG+ 54 - HN ARG+ 54 3.20 +/- 0.30 90.496% * 96.9286% (0.94 6.44 160.75) = 99.988% kept HB3 PRO 52 - HN ARG+ 54 5.16 +/- 0.23 6.033% * 0.0937% (0.29 0.02 0.02) = 0.006% HB ILE 56 - HN ARG+ 54 5.84 +/- 0.71 3.108% * 0.1478% (0.46 0.02 0.02) = 0.005% HB ILE 56 - HN ASP- 62 9.68 +/- 0.50 0.157% * 0.0277% (0.09 0.02 0.02) = 0.000% HB3 GLN 90 - HN ARG+ 54 15.39 +/- 1.09 0.009% * 0.2931% (0.91 0.02 0.02) = 0.000% HG3 PRO 68 - HN ASP- 62 12.33 +/- 1.19 0.039% * 0.0548% (0.17 0.02 0.02) = 0.000% QB LYS+ 106 - HN ARG+ 54 15.59 +/- 0.61 0.007% * 0.2724% (0.85 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ASP- 62 12.78 +/- 0.93 0.029% * 0.0563% (0.18 0.02 0.02) = 0.000% HG LEU 123 - HN ASP- 62 11.05 +/- 0.60 0.061% * 0.0175% (0.05 0.02 0.02) = 0.000% QB LYS+ 81 - HN ARG+ 54 17.74 +/- 0.57 0.003% * 0.2804% (0.87 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ASP- 62 14.27 +/- 0.59 0.014% * 0.0567% (0.18 0.02 0.02) = 0.000% QB LYS+ 106 - HN ASP- 62 14.19 +/- 0.43 0.013% * 0.0510% (0.16 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ARG+ 54 20.00 +/- 0.52 0.002% * 0.3030% (0.94 0.02 0.02) = 0.000% HB3 PRO 52 - HN ASP- 62 14.62 +/- 1.23 0.013% * 0.0175% (0.05 0.02 0.02) = 0.000% QB LYS+ 33 - HN ASP- 62 17.58 +/- 0.66 0.004% * 0.0563% (0.18 0.02 0.02) = 0.000% QB LYS+ 33 - HN ARG+ 54 24.04 +/- 0.80 0.001% * 0.3010% (0.94 0.02 0.02) = 0.000% HG3 PRO 68 - HN ARG+ 54 24.37 +/- 1.57 0.001% * 0.2931% (0.91 0.02 0.02) = 0.000% HB ILE 103 - HN ARG+ 54 24.43 +/- 0.71 0.001% * 0.2977% (0.93 0.02 0.02) = 0.000% HG LEU 123 - HN ARG+ 54 21.79 +/- 0.84 0.001% * 0.0937% (0.29 0.02 0.02) = 0.000% HB ILE 103 - HN ASP- 62 20.72 +/- 0.54 0.001% * 0.0557% (0.17 0.02 0.02) = 0.000% HB3 GLN 30 - HN ARG+ 54 22.34 +/- 0.92 0.001% * 0.0601% (0.19 0.02 0.02) = 0.000% QB LYS+ 81 - HN ASP- 62 22.36 +/- 0.47 0.001% * 0.0525% (0.16 0.02 0.02) = 0.000% HB3 GLN 30 - HN ASP- 62 17.64 +/- 0.78 0.004% * 0.0112% (0.04 0.02 0.02) = 0.000% HB3 GLN 90 - HN ASP- 62 23.17 +/- 0.66 0.001% * 0.0548% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ASP- 62 22.75 +/- 0.66 0.001% * 0.0194% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ARG+ 54 31.85 +/- 0.63 0.000% * 0.1036% (0.32 0.02 0.02) = 0.000% Distance limit 3.40 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 = 0.172, support = 2.76, residual support = 8.18: QB ALA 61 - HN ASP- 62 2.73 +/- 0.13 95.651% * 54.8504% (0.16 2.79 8.28) = 98.833% kept QB ALA 110 - HN ARG+ 54 5.21 +/- 0.47 2.338% * 26.2211% (0.95 0.23 0.02) = 1.155% kept QG LYS+ 66 - HN ASP- 62 5.50 +/- 0.79 1.832% * 0.2585% (0.11 0.02 0.02) = 0.009% QB ALA 61 - HN ARG+ 54 9.80 +/- 0.79 0.052% * 2.1026% (0.87 0.02 0.02) = 0.002% QB ALA 110 - HN ASP- 62 10.50 +/- 0.67 0.033% * 0.4262% (0.18 0.02 0.02) = 0.000% HB3 LEU 67 - HN ASP- 62 10.18 +/- 0.63 0.041% * 0.3413% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ARG+ 54 13.69 +/- 1.12 0.007% * 1.1087% (0.46 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ASP- 62 11.89 +/- 0.83 0.015% * 0.2075% (0.09 0.02 0.02) = 0.000% QG LYS+ 66 - HN ARG+ 54 16.31 +/- 0.94 0.002% * 1.3815% (0.57 0.02 0.02) = 0.000% HB2 LEU 80 - HN ARG+ 54 17.53 +/- 1.51 0.002% * 1.5646% (0.65 0.02 0.02) = 0.000% HG LEU 80 - HN ARG+ 54 18.77 +/- 1.21 0.001% * 2.2727% (0.94 0.02 0.02) = 0.000% HG12 ILE 19 - HN ASP- 62 14.16 +/- 0.69 0.005% * 0.4224% (0.18 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ASP- 62 14.02 +/- 1.24 0.007% * 0.2242% (0.09 0.02 0.02) = 0.000% HG LEU 73 - HN ASP- 62 13.32 +/- 0.71 0.008% * 0.1752% (0.07 0.02 0.02) = 0.000% HG12 ILE 19 - HN ARG+ 54 20.71 +/- 0.85 0.001% * 2.2576% (0.94 0.02 0.02) = 0.000% HG LEU 73 - HN ARG+ 54 19.14 +/- 0.80 0.001% * 0.9364% (0.39 0.02 0.02) = 0.000% HB3 LEU 67 - HN ARG+ 54 21.55 +/- 0.83 0.000% * 1.8239% (0.76 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ARG+ 54 20.47 +/- 1.02 0.001% * 1.1984% (0.50 0.02 0.02) = 0.000% HG LEU 80 - HN ASP- 62 19.75 +/- 1.08 0.001% * 0.4252% (0.18 0.02 0.02) = 0.000% QB LEU 98 - HN ARG+ 54 21.34 +/- 0.62 0.000% * 0.5680% (0.24 0.02 0.02) = 0.000% QB LEU 98 - HN ASP- 62 16.23 +/- 0.57 0.002% * 0.1063% (0.04 0.02 0.02) = 0.000% HB2 LEU 80 - HN ASP- 62 19.57 +/- 1.05 0.001% * 0.2928% (0.12 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ARG+ 54 29.44 +/- 1.30 0.000% * 0.7030% (0.29 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ASP- 62 23.73 +/- 1.26 0.000% * 0.1315% (0.05 0.02 0.02) = 0.000% Distance limit 4.04 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 = 0.387, support = 3.56, residual support = 14.0: HD2 PRO 52 - HN GLY 51 2.34 +/- 0.25 70.606% * 45.6833% (0.34 3.84 16.00) = 68.826% kept O HA2 GLY 51 - HN GLY 51 2.75 +/- 0.12 29.303% * 49.8565% (0.49 2.94 9.66) = 31.173% kept QB SER 48 - HN GLY 51 7.64 +/- 0.97 0.087% * 0.5327% (0.76 0.02 0.02) = 0.001% HB THR 94 - HN GLY 51 12.43 +/- 0.51 0.003% * 0.4509% (0.65 0.02 0.02) = 0.000% QB SER 85 - HN GLY 51 17.62 +/- 1.02 0.000% * 0.6727% (0.97 0.02 0.02) = 0.000% HA LYS+ 65 - HN GLY 51 22.58 +/- 1.09 0.000% * 0.6434% (0.92 0.02 0.02) = 0.000% HA ALA 88 - HN GLY 51 17.76 +/- 0.70 0.000% * 0.1221% (0.18 0.02 0.02) = 0.000% QB SER 117 - HN GLY 51 19.46 +/- 0.88 0.000% * 0.1738% (0.25 0.02 0.02) = 0.000% HA2 GLY 16 - HN GLY 51 25.63 +/- 1.70 0.000% * 0.6727% (0.97 0.02 0.02) = 0.000% HA ALA 120 - HN GLY 51 25.05 +/- 0.65 0.000% * 0.6594% (0.95 0.02 0.02) = 0.000% HA LYS+ 121 - HN GLY 51 25.92 +/- 0.59 0.000% * 0.3946% (0.57 0.02 0.02) = 0.000% HA GLN 32 - HN GLY 51 29.85 +/- 0.91 0.000% * 0.1379% (0.20 0.02 0.02) = 0.000% Distance limit 3.98 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 = 1.47, residual support = 6.83: O QB CYS 50 - HN CYS 50 2.87 +/- 0.20 99.776% * 96.1431% (0.69 1.47 6.83) = 99.996% kept HB3 ASP- 78 - HN CYS 50 9.47 +/- 1.33 0.138% * 1.5914% (0.84 0.02 0.02) = 0.002% QE LYS+ 74 - HN CYS 50 9.90 +/- 1.20 0.085% * 1.3835% (0.73 0.02 0.02) = 0.001% HB3 HIS 122 - HN CYS 50 23.76 +/- 0.99 0.000% * 0.2940% (0.15 0.02 0.02) = 0.000% HB3 ASN 69 - HN CYS 50 29.48 +/- 0.86 0.000% * 0.5881% (0.31 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.02 A, kept. Peak 949 (0.39, 6.60, 121.96 ppm): 4 chemical-shift based assignments, quality = 0.566, support = 1.97, residual support = 7.28: QB ALA 47 - HN CYS 50 3.31 +/- 1.12 99.924% * 97.6392% (0.57 1.97 7.28) = 99.999% kept QB ALA 64 - HN CYS 50 15.75 +/- 1.11 0.019% * 1.2702% (0.73 0.02 0.02) = 0.000% QG1 VAL 42 - HN CYS 50 15.31 +/- 0.77 0.023% * 0.7842% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN CYS 50 15.41 +/- 1.38 0.033% * 0.3063% (0.18 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.11 A, kept. Peak 950 (3.96, 6.63, 116.57 ppm): 12 chemical-shift based assignments, quality = 0.405, support = 3.9, residual support = 14.5: QB SER 48 - HN TRP 49 3.12 +/- 0.37 65.836% * 64.4890% (0.45 3.92 14.54) = 80.730% kept O HA SER 48 - HN TRP 49 3.54 +/- 0.06 32.525% * 31.1391% (0.22 3.81 14.54) = 19.258% kept HD2 PRO 52 - HN TRP 49 6.40 +/- 0.82 1.169% * 0.4748% (0.65 0.02 2.39) = 0.011% HA2 GLY 51 - HN TRP 49 7.35 +/- 0.61 0.433% * 0.1634% (0.22 0.02 0.02) = 0.001% QB SER 85 - HN TRP 49 14.21 +/- 0.66 0.008% * 0.7084% (0.97 0.02 0.02) = 0.000% HB THR 94 - HN TRP 49 12.06 +/- 0.60 0.022% * 0.2504% (0.34 0.02 0.02) = 0.000% HA ALA 88 - HN TRP 49 15.09 +/- 0.80 0.006% * 0.3018% (0.41 0.02 0.02) = 0.000% HA LYS+ 65 - HN TRP 49 23.43 +/- 0.79 0.000% * 0.7275% (0.99 0.02 0.02) = 0.000% HA2 GLY 16 - HN TRP 49 25.47 +/- 1.07 0.000% * 0.7084% (0.97 0.02 0.02) = 0.000% HA ALA 120 - HN TRP 49 27.33 +/- 0.52 0.000% * 0.5042% (0.69 0.02 0.02) = 0.000% HA GLN 32 - HN TRP 49 27.50 +/- 0.40 0.000% * 0.3291% (0.45 0.02 0.02) = 0.000% HA LYS+ 121 - HN TRP 49 27.88 +/- 0.58 0.000% * 0.2041% (0.28 0.02 0.02) = 0.000% Distance limit 3.77 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 = 4.01, residual support = 77.0: O HB3 TRP 49 - HN TRP 49 2.99 +/- 0.35 99.996% * 99.4827% (0.80 4.01 76.98) = 100.000% kept HB3 PHE 59 - HN TRP 49 16.88 +/- 0.56 0.004% * 0.5173% (0.84 0.02 0.02) = 0.000% Distance limit 3.89 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 = 0.416, support = 2.61, residual support = 9.74: O QB SER 48 - HN SER 48 2.28 +/- 0.17 74.568% * 62.5678% (0.45 2.61 9.74) = 85.552% kept O HA SER 48 - HN SER 48 2.74 +/- 0.05 25.357% * 31.0702% (0.22 2.61 9.74) = 14.447% kept HD2 PRO 52 - HN SER 48 8.16 +/- 1.00 0.049% * 0.6910% (0.65 0.02 0.02) = 0.001% HA2 GLY 51 - HN SER 48 9.50 +/- 0.50 0.016% * 0.2378% (0.22 0.02 0.02) = 0.000% QB SER 85 - HN SER 48 12.75 +/- 0.53 0.003% * 1.0308% (0.97 0.02 0.02) = 0.000% HB THR 94 - HN SER 48 11.41 +/- 0.43 0.005% * 0.3643% (0.34 0.02 0.02) = 0.000% HA ALA 88 - HN SER 48 14.05 +/- 0.58 0.001% * 0.4391% (0.41 0.02 0.02) = 0.000% HA LYS+ 65 - HN SER 48 22.61 +/- 0.79 0.000% * 1.0586% (0.99 0.02 0.02) = 0.000% HA2 GLY 16 - HN SER 48 24.21 +/- 0.96 0.000% * 1.0308% (0.97 0.02 0.02) = 0.000% HA ALA 120 - HN SER 48 27.06 +/- 0.61 0.000% * 0.7337% (0.69 0.02 0.02) = 0.000% HA GLN 32 - HN SER 48 25.33 +/- 0.42 0.000% * 0.4789% (0.45 0.02 0.02) = 0.000% HA LYS+ 121 - HN SER 48 27.50 +/- 0.59 0.000% * 0.2970% (0.28 0.02 0.02) = 0.000% Distance limit 3.04 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 2.83 +/- 0.17 99.989% * 99.1192% (0.90 4.08 6.13) = 100.000% kept QG1 VAL 42 - HN SER 48 14.92 +/- 0.54 0.005% * 0.4342% (0.80 0.02 0.02) = 0.000% QB ALA 64 - HN SER 48 15.81 +/- 0.74 0.004% * 0.2035% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN SER 48 18.68 +/- 1.44 0.002% * 0.2431% (0.45 0.02 0.02) = 0.000% Distance limit 3.49 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 = 0.828, support = 0.02, residual support = 0.02: HB2 PHE 60 - HN ALA 47 9.90 +/- 0.71 89.195% * 52.2208% (0.84 0.02 0.02) = 90.022% kept HB2 TRP 87 - HN ALA 47 14.28 +/- 0.36 10.805% * 47.7792% (0.76 0.02 0.02) = 9.978% kept Distance limit 4.08 A violated in 20 structures by 5.63 A, eliminated. Peak unassigned. Peak 958 (2.79, 7.01, 120.97 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 1.49, residual support = 7.18: QB CYS 50 - HN ALA 47 3.17 +/- 0.53 96.502% * 67.0203% (0.97 1.50 7.28) = 98.570% kept QE LYS+ 74 - HN ALA 47 6.50 +/- 1.04 2.951% * 31.7239% (0.98 0.70 0.02) = 1.427% kept HB3 ASP- 78 - HN ALA 47 8.18 +/- 0.69 0.534% * 0.4507% (0.49 0.02 0.02) = 0.004% HB2 PHE 72 - HN ALA 47 15.29 +/- 0.79 0.013% * 0.2061% (0.22 0.02 0.02) = 0.000% HB3 ASN 69 - HN ALA 47 25.79 +/- 0.63 0.001% * 0.5990% (0.65 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.02 A, kept. Peak 959 (0.74, 7.01, 120.97 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 3.2, residual support = 12.7: QG2 THR 46 - HN ALA 47 3.14 +/- 0.48 99.857% * 97.5667% (0.97 3.20 12.67) = 99.999% kept QG2 VAL 18 - HN ALA 47 10.38 +/- 1.19 0.092% * 0.5666% (0.90 0.02 0.02) = 0.001% QG1 VAL 43 - HN ALA 47 12.57 +/- 0.11 0.033% * 0.4339% (0.69 0.02 0.02) = 0.000% QD1 ILE 19 - HN ALA 47 14.46 +/- 0.72 0.013% * 0.5976% (0.95 0.02 0.02) = 0.000% QG1 VAL 41 - HN ALA 47 18.00 +/- 0.21 0.004% * 0.3075% (0.49 0.02 0.02) = 0.000% QD2 LEU 104 - HN ALA 47 20.19 +/- 0.27 0.002% * 0.5277% (0.84 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 960 (0.39, 7.01, 120.97 ppm): 4 chemical-shift based assignments, quality = 0.566, support = 2.36, residual support = 10.6: O QB ALA 47 - HN ALA 47 2.52 +/- 0.06 99.982% * 98.0236% (0.57 2.36 10.61) = 100.000% kept QB ALA 64 - HN ALA 47 13.03 +/- 0.88 0.006% * 1.0634% (0.73 0.02 0.02) = 0.000% QG1 VAL 42 - HN ALA 47 11.96 +/- 0.50 0.009% * 0.6566% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN ALA 47 14.63 +/- 1.44 0.003% * 0.2565% (0.18 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 961 (3.47, 8.46, 117.19 ppm): 4 chemical-shift based assignments, quality = 0.249, support = 3.25, residual support = 34.5: O HB THR 46 - HN THR 46 3.15 +/- 0.26 99.966% * 96.2187% (0.25 3.25 34.52) = 100.000% kept HB2 HIS 22 - HN THR 46 12.92 +/- 0.71 0.023% * 0.8102% (0.34 0.02 0.02) = 0.000% HA LYS+ 112 - HN THR 46 15.58 +/- 0.52 0.008% * 1.8151% (0.76 0.02 0.02) = 0.000% HB2 HIS 122 - HN THR 46 18.35 +/- 0.62 0.003% * 1.1561% (0.49 0.02 0.02) = 0.000% Distance limit 4.09 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 = 9.71: QG2 THR 77 - HN THR 46 3.03 +/- 0.27 97.659% * 95.6483% (0.61 3.60 9.71) = 99.994% kept HB3 ASP- 44 - HN THR 46 6.12 +/- 0.32 1.658% * 0.1952% (0.22 0.02 0.02) = 0.003% HB3 LEU 80 - HN THR 46 7.23 +/- 0.42 0.613% * 0.3605% (0.41 0.02 0.02) = 0.002% QB ALA 88 - HN THR 46 11.35 +/- 0.35 0.038% * 0.8294% (0.95 0.02 0.02) = 0.000% HB2 LEU 63 - HN THR 46 12.91 +/- 0.49 0.019% * 0.2706% (0.31 0.02 0.02) = 0.000% HB2 LEU 31 - HN THR 46 15.25 +/- 0.32 0.007% * 0.4964% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN THR 46 15.83 +/- 0.65 0.006% * 0.5672% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN THR 46 22.21 +/- 0.53 0.001% * 0.7863% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN THR 46 25.43 +/- 0.36 0.000% * 0.8462% (0.97 0.02 0.02) = 0.000% Distance limit 3.68 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 = 0.964, support = 0.02, residual support = 0.02: QG2 VAL 108 - HN THR 46 9.59 +/- 1.01 82.738% * 32.0586% (0.99 0.02 0.02) = 86.806% kept QD1 ILE 119 - HN THR 46 13.50 +/- 0.42 11.803% * 25.8997% (0.80 0.02 0.02) = 10.005% kept HB2 LEU 104 - HN THR 46 18.23 +/- 0.22 1.945% * 32.0586% (0.99 0.02 0.02) = 2.041% kept HG3 LYS+ 112 - HN THR 46 16.60 +/- 1.16 3.513% * 9.9831% (0.31 0.02 0.02) = 1.148% kept Distance limit 4.50 A violated in 20 structures by 4.77 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 2.43 +/- 0.21 99.856% * 97.4006% (0.97 3.39 34.52) = 99.999% kept QG2 VAL 18 - HN THR 46 9.05 +/- 0.99 0.058% * 0.5947% (1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HN THR 46 9.18 +/- 0.13 0.039% * 0.5638% (0.95 0.02 0.02) = 0.000% QD1 ILE 19 - HN THR 46 11.80 +/- 0.62 0.009% * 0.4094% (0.69 0.02 0.02) = 0.000% QD2 LEU 73 - HN THR 46 9.82 +/- 0.84 0.029% * 0.0920% (0.15 0.02 0.02) = 0.000% QG1 VAL 41 - HN THR 46 14.70 +/- 0.22 0.002% * 0.4773% (0.80 0.02 0.02) = 0.000% HG LEU 31 - HN THR 46 13.06 +/- 0.39 0.005% * 0.1486% (0.25 0.02 0.02) = 0.000% QD2 LEU 104 - HN THR 46 17.60 +/- 0.25 0.001% * 0.3136% (0.53 0.02 0.02) = 0.000% Distance limit 3.09 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 = 2.02: QG1 VAL 75 - HN THR 46 3.39 +/- 0.48 99.907% * 99.0129% (0.92 1.66 2.02) = 99.999% kept QD1 LEU 115 - HN THR 46 11.36 +/- 0.54 0.093% * 0.9871% (0.76 0.02 0.02) = 0.001% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 966 (3.96, 8.74, 125.75 ppm): 12 chemical-shift based assignments, quality = 0.647, support = 3.3, residual support = 27.2: HB THR 94 - HN PHE 45 4.10 +/- 0.27 99.109% * 94.1909% (0.65 3.30 27.16) = 99.996% kept QB SER 48 - HN PHE 45 11.79 +/- 0.23 0.186% * 0.6747% (0.76 0.02 0.02) = 0.001% QB SER 85 - HN PHE 45 12.89 +/- 0.33 0.105% * 0.8520% (0.97 0.02 0.02) = 0.001% HD2 PRO 52 - HN PHE 45 11.14 +/- 0.46 0.272% * 0.3012% (0.34 0.02 0.02) = 0.001% HA2 GLY 51 - HN PHE 45 14.15 +/- 0.44 0.065% * 0.4297% (0.49 0.02 0.02) = 0.000% HA LYS+ 65 - HN PHE 45 16.25 +/- 0.56 0.027% * 0.8150% (0.92 0.02 0.02) = 0.000% HA ALA 88 - HN PHE 45 12.77 +/- 0.37 0.116% * 0.1546% (0.18 0.02 0.02) = 0.000% HA ALA 120 - HN PHE 45 17.60 +/- 0.50 0.017% * 0.8352% (0.95 0.02 0.02) = 0.000% HA2 GLY 16 - HN PHE 45 18.19 +/- 0.88 0.015% * 0.8520% (0.97 0.02 0.02) = 0.000% QB SER 117 - HN PHE 45 14.55 +/- 0.69 0.053% * 0.2201% (0.25 0.02 0.02) = 0.000% HA LYS+ 121 - HN PHE 45 17.25 +/- 0.56 0.019% * 0.4998% (0.57 0.02 0.02) = 0.000% HA GLN 32 - HN PHE 45 17.68 +/- 0.31 0.016% * 0.1747% (0.20 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 967 (3.06, 8.74, 125.75 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 3.68, residual support = 77.4: O HB2 PHE 45 - HN PHE 45 2.50 +/- 0.08 99.967% * 99.2231% (0.99 3.68 77.37) = 100.000% kept HB2 CYS 21 - HN PHE 45 9.89 +/- 0.54 0.028% * 0.2438% (0.45 0.02 0.02) = 0.000% QE LYS+ 111 - HN PHE 45 13.46 +/- 0.37 0.004% * 0.5330% (0.98 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 968 (2.43, 8.74, 125.75 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 4.01, residual support = 77.4: O HB3 PHE 45 - HN PHE 45 3.64 +/- 0.04 98.449% * 98.0743% (0.87 4.01 77.37) = 99.996% kept HB VAL 107 - HN PHE 45 7.53 +/- 0.43 1.347% * 0.2528% (0.45 0.02 0.02) = 0.004% HB3 ASP- 86 - HN PHE 45 11.92 +/- 0.48 0.083% * 0.4515% (0.80 0.02 0.02) = 0.000% QE LYS+ 112 - HN PHE 45 12.34 +/- 0.83 0.072% * 0.4891% (0.87 0.02 0.02) = 0.000% HB3 ASP- 62 - HN PHE 45 13.27 +/- 0.65 0.044% * 0.2116% (0.38 0.02 0.02) = 0.000% HG2 GLU- 29 - HN PHE 45 18.55 +/- 0.70 0.006% * 0.5205% (0.92 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 969 (1.33, 8.74, 125.75 ppm): 13 chemical-shift based assignments, quality = 0.482, support = 3.5, residual support = 13.4: HB3 ASP- 44 - HN PHE 45 3.32 +/- 0.29 89.238% * 64.8366% (0.49 3.53 13.54) = 97.401% kept QG2 THR 77 - HN PHE 45 5.46 +/- 0.11 5.098% * 30.1115% (0.31 2.58 8.45) = 2.584% kept HB3 PRO 93 - HN PHE 45 5.72 +/- 0.61 4.766% * 0.1165% (0.15 0.02 0.02) = 0.009% HB3 LEU 80 - HN PHE 45 9.69 +/- 0.46 0.159% * 0.5481% (0.73 0.02 0.02) = 0.001% HB2 LEU 63 - HN PHE 45 9.93 +/- 0.38 0.131% * 0.4578% (0.61 0.02 0.02) = 0.001% QB ALA 84 - HN PHE 45 8.27 +/- 0.44 0.411% * 0.1322% (0.18 0.02 0.62) = 0.001% QB ALA 88 - HN PHE 45 11.20 +/- 0.39 0.064% * 0.5185% (0.69 0.02 0.02) = 0.001% HG2 LYS+ 111 - HN PHE 45 13.12 +/- 0.48 0.026% * 0.6968% (0.92 0.02 0.02) = 0.000% HG LEU 98 - HN PHE 45 10.76 +/- 0.36 0.080% * 0.1882% (0.25 0.02 0.02) = 0.000% HB2 LEU 31 - HN PHE 45 13.84 +/- 0.30 0.018% * 0.6548% (0.87 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN PHE 45 18.39 +/- 0.53 0.003% * 0.7531% (1.00 0.02 0.02) = 0.000% QB ALA 124 - HN PHE 45 18.89 +/- 0.53 0.003% * 0.2575% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN PHE 45 22.70 +/- 0.33 0.001% * 0.7285% (0.97 0.02 0.02) = 0.000% Distance limit 4.07 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 = 0.858, support = 0.02, residual support = 3.77: QD1 ILE 89 - HN PHE 45 5.54 +/- 0.55 68.811% * 30.6068% (0.80 0.02 3.46) = 64.742% kept QG2 VAL 83 - HN PHE 45 6.52 +/- 0.20 27.291% * 37.4664% (0.98 0.02 4.88) = 31.432% kept QD2 LEU 31 - HN PHE 45 9.03 +/- 0.30 3.898% * 31.9268% (0.84 0.02 0.02) = 3.826% kept Distance limit 4.21 A violated in 18 structures by 0.96 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 3.01 +/- 0.06 99.927% * 98.4421% (1.00 4.10 12.49) = 100.000% kept HB VAL 107 - HN THR 46 11.68 +/- 0.46 0.030% * 0.3853% (0.80 0.02 0.02) = 0.000% HB3 ASP- 86 - HN THR 46 12.16 +/- 0.48 0.024% * 0.2157% (0.45 0.02 0.02) = 0.000% QE LYS+ 112 - HN THR 46 14.21 +/- 0.92 0.010% * 0.4801% (1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HN THR 46 18.54 +/- 0.73 0.002% * 0.2918% (0.61 0.02 0.02) = 0.000% HB3 ASP- 62 - HN THR 46 15.71 +/- 0.72 0.005% * 0.0651% (0.14 0.02 0.02) = 0.000% QG GLN 32 - HN THR 46 18.52 +/- 0.81 0.002% * 0.1200% (0.25 0.02 0.02) = 0.000% Distance limit 4.11 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 4.86 +/- 0.16 99.960% * 77.1198% (0.87 1.00 0.75 8.20) = 99.988% kept T HN VAL 83 - HN CYS 53 17.98 +/- 0.72 0.040% * 22.8802% (0.97 10.00 0.02 0.02) = 0.012% Distance limit 4.62 A violated in 1 structures by 0.25 A, kept. Peak 974 (4.53, 8.09, 110.83 ppm): 2 chemical-shift based assignments, quality = 0.607, support = 7.16, residual support = 50.7: O HA PRO 52 - HN CYS 53 3.47 +/- 0.02 99.811% * 99.5423% (0.61 7.16 50.72) = 99.999% kept HA LYS+ 111 - HN CYS 53 9.99 +/- 0.68 0.189% * 0.4577% (1.00 0.02 0.02) = 0.001% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 975 (4.16, 8.09, 110.83 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 4.78, residual support = 43.2: O HA CYS 53 - HN CYS 53 2.72 +/- 0.03 99.995% * 98.7714% (0.90 4.78 43.18) = 100.000% kept HA GLU- 114 - HN CYS 53 15.61 +/- 0.51 0.003% * 0.1895% (0.41 0.02 0.02) = 0.000% HA ILE 19 - HN CYS 53 18.36 +/- 0.59 0.001% * 0.2982% (0.65 0.02 0.02) = 0.000% HA THR 26 - HN CYS 53 24.80 +/- 0.62 0.000% * 0.3522% (0.76 0.02 0.02) = 0.000% HA GLU- 25 - HN CYS 53 25.26 +/- 0.69 0.000% * 0.1895% (0.41 0.02 0.02) = 0.000% HA1 GLY 101 - HN CYS 53 27.46 +/- 1.97 0.000% * 0.1282% (0.28 0.02 0.02) = 0.000% HA ALA 34 - HN CYS 53 26.07 +/- 0.55 0.000% * 0.0711% (0.15 0.02 0.02) = 0.000% Distance limit 3.69 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 = 50.1: HD2 PRO 52 - HN CYS 53 2.26 +/- 0.01 98.213% * 57.7367% (0.34 7.20 50.72) = 98.805% kept HA2 GLY 51 - HN CYS 53 4.47 +/- 0.21 1.747% * 39.2550% (0.49 3.43 0.02) = 1.195% kept QB SER 48 - HN CYS 53 9.08 +/- 0.34 0.024% * 0.3593% (0.76 0.02 0.02) = 0.000% HB THR 94 - HN CYS 53 10.06 +/- 0.46 0.013% * 0.3041% (0.65 0.02 0.02) = 0.000% QB SER 85 - HN CYS 53 17.43 +/- 0.75 0.000% * 0.4537% (0.97 0.02 0.02) = 0.000% HA LYS+ 65 - HN CYS 53 19.54 +/- 0.68 0.000% * 0.4340% (0.92 0.02 0.02) = 0.000% QB SER 117 - HN CYS 53 16.42 +/- 0.66 0.001% * 0.1172% (0.25 0.02 0.02) = 0.000% HA ALA 120 - HN CYS 53 21.40 +/- 0.51 0.000% * 0.4447% (0.95 0.02 0.02) = 0.000% HA2 GLY 16 - HN CYS 53 22.85 +/- 1.06 0.000% * 0.4537% (0.97 0.02 0.02) = 0.000% HA ALA 88 - HN CYS 53 17.26 +/- 0.61 0.001% * 0.0823% (0.18 0.02 0.02) = 0.000% HA LYS+ 121 - HN CYS 53 22.31 +/- 0.46 0.000% * 0.2662% (0.57 0.02 0.02) = 0.000% HA GLN 32 - HN CYS 53 27.44 +/- 0.61 0.000% * 0.0930% (0.20 0.02 0.02) = 0.000% Distance limit 3.69 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 = 0.945, support = 5.01, residual support = 43.8: O HB2 CYS 53 - HN CYS 53 2.55 +/- 0.29 88.441% * 57.9917% (0.98 4.91 43.18) = 91.519% kept HD3 PRO 52 - HN CYS 53 3.66 +/- 0.01 11.471% * 41.4338% (0.57 6.08 50.72) = 8.481% kept HD2 PRO 58 - HN CYS 53 8.37 +/- 0.62 0.088% * 0.1558% (0.65 0.02 0.02) = 0.000% HA VAL 83 - HN CYS 53 18.49 +/- 0.71 0.001% * 0.1363% (0.57 0.02 0.02) = 0.000% HA GLN 30 - HN CYS 53 24.18 +/- 0.76 0.000% * 0.1558% (0.65 0.02 0.02) = 0.000% HA GLU- 100 - HN CYS 53 28.44 +/- 0.52 0.000% * 0.1267% (0.53 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 978 (3.33, 8.09, 110.83 ppm): 6 chemical-shift based assignments, quality = 0.958, support = 5.45, residual support = 41.9: O HB3 CYS 53 - HN CYS 53 2.68 +/- 0.50 86.792% * 66.3318% (0.97 5.59 43.18) = 97.057% kept HD3 PRO 93 - HN CYS 53 4.00 +/- 0.51 10.494% * 11.8248% (1.00 0.96 0.13) = 2.092% kept QB PHE 55 - HN CYS 53 5.22 +/- 0.22 2.379% * 21.1849% (0.97 1.79 0.02) = 0.850% HD2 ARG+ 54 - HN CYS 53 7.41 +/- 0.21 0.292% * 0.2270% (0.92 0.02 28.89) = 0.001% HB2 PHE 59 - HN CYS 53 10.43 +/- 0.97 0.043% * 0.1879% (0.76 0.02 0.02) = 0.000% HD3 PRO 68 - HN CYS 53 22.93 +/- 1.23 0.000% * 0.2437% (0.99 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 979 (2.79, 8.09, 110.83 ppm): 5 chemical-shift based assignments, quality = 0.687, support = 2.96, residual support = 8.2: QB CYS 50 - HN CYS 53 3.18 +/- 1.07 99.040% * 98.0457% (0.69 2.96 8.20) = 99.993% kept QE LYS+ 74 - HN CYS 53 9.15 +/- 0.89 0.832% * 0.7010% (0.73 0.02 0.02) = 0.006% HB3 ASP- 78 - HN CYS 53 13.12 +/- 1.04 0.123% * 0.8064% (0.84 0.02 0.02) = 0.001% HB3 HIS 122 - HN CYS 53 20.32 +/- 0.83 0.005% * 0.1490% (0.15 0.02 0.02) = 0.000% HB3 ASN 69 - HN CYS 53 27.05 +/- 0.59 0.001% * 0.2980% (0.31 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.04 A, kept. Peak 980 (2.30, 8.09, 110.83 ppm): 11 chemical-shift based assignments, quality = 0.249, support = 7.2, residual support = 50.7: HG2 PRO 52 - HN CYS 53 3.33 +/- 0.54 97.918% * 94.9787% (0.25 7.20 50.72) = 99.983% kept HG2 MET 92 - HN CYS 53 7.89 +/- 1.41 1.825% * 0.8085% (0.76 0.02 0.02) = 0.016% QG GLU- 114 - HN CYS 53 11.57 +/- 1.05 0.097% * 0.7267% (0.69 0.02 0.02) = 0.001% HB2 ASP- 44 - HN CYS 53 11.82 +/- 0.47 0.076% * 0.2638% (0.25 0.02 0.02) = 0.000% HB2 GLU- 79 - HN CYS 53 14.95 +/- 0.76 0.017% * 0.6417% (0.61 0.02 0.02) = 0.000% QG GLN 90 - HN CYS 53 12.52 +/- 1.12 0.052% * 0.1432% (0.14 0.02 0.02) = 0.000% HB3 PHE 72 - HN CYS 53 16.46 +/- 0.93 0.011% * 0.1853% (0.18 0.02 0.02) = 0.000% QG GLU- 15 - HN CYS 53 22.48 +/- 1.19 0.002% * 0.3609% (0.34 0.02 0.02) = 0.000% QG GLU- 14 - HN CYS 53 22.43 +/- 1.64 0.002% * 0.2355% (0.22 0.02 0.02) = 0.000% QB MET 11 - HN CYS 53 30.52 +/- 2.88 0.001% * 0.8472% (0.80 0.02 0.02) = 0.000% HG3 GLU- 36 - HN CYS 53 31.72 +/- 0.66 0.000% * 0.8085% (0.76 0.02 0.02) = 0.000% Distance limit 4.74 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 = 0.972, support = 7.11, residual support = 50.0: HG3 PRO 52 - HN CYS 53 3.80 +/- 0.58 63.641% * 96.0987% (0.98 7.20 50.72) = 98.586% kept HB2 PRO 93 - HN CYS 53 4.42 +/- 0.51 29.820% * 2.9301% (0.41 0.52 0.13) = 1.409% kept HB2 ARG+ 54 - HN CYS 53 5.87 +/- 0.49 6.267% * 0.0477% (0.18 0.02 28.89) = 0.005% HG2 PRO 58 - HN CYS 53 10.29 +/- 0.65 0.203% * 0.2669% (0.98 0.02 0.02) = 0.001% HB VAL 108 - HN CYS 53 12.32 +/- 0.88 0.068% * 0.0369% (0.14 0.02 0.02) = 0.000% HB2 GLU- 14 - HN CYS 53 26.10 +/- 2.13 0.001% * 0.2717% (1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HN CYS 53 25.34 +/- 0.74 0.001% * 0.0757% (0.28 0.02 0.02) = 0.000% HG2 MET 11 - HN CYS 53 34.09 +/- 3.07 0.000% * 0.2723% (1.00 0.02 0.02) = 0.000% Distance limit 4.25 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 = 0.667, support = 7.07, residual support = 49.0: O HB3 PRO 52 - HN CYS 53 3.73 +/- 0.39 80.965% * 56.1527% (0.65 7.35 50.72) = 91.927% kept HG2 ARG+ 54 - HN CYS 53 5.55 +/- 0.36 9.442% * 42.2331% (0.90 3.98 28.89) = 8.063% kept HB ILE 56 - HN CYS 53 5.56 +/- 0.95 9.462% * 0.0468% (0.20 0.02 0.02) = 0.009% HB3 GLN 90 - HN CYS 53 12.86 +/- 1.08 0.068% * 0.1623% (0.69 0.02 0.02) = 0.000% QB LYS+ 106 - HN CYS 53 14.11 +/- 0.47 0.031% * 0.1338% (0.57 0.02 0.02) = 0.000% QB LYS+ 81 - HN CYS 53 15.93 +/- 0.68 0.017% * 0.1433% (0.61 0.02 0.02) = 0.000% HB3 ASP- 105 - HN CYS 53 19.09 +/- 0.55 0.005% * 0.2050% (0.87 0.02 0.02) = 0.000% HB ILE 103 - HN CYS 53 22.79 +/- 0.66 0.002% * 0.2182% (0.92 0.02 0.02) = 0.000% HG LEU 123 - HN CYS 53 22.18 +/- 0.90 0.002% * 0.1529% (0.65 0.02 0.02) = 0.000% QB LYS+ 33 - HN CYS 53 23.46 +/- 0.63 0.002% * 0.1806% (0.76 0.02 0.02) = 0.000% HG3 PRO 68 - HN CYS 53 24.86 +/- 1.62 0.001% * 0.2236% (0.95 0.02 0.02) = 0.000% HG12 ILE 103 - HN CYS 53 21.94 +/- 0.58 0.002% * 0.0887% (0.38 0.02 0.02) = 0.000% HB VAL 41 - HN CYS 53 21.97 +/- 0.47 0.002% * 0.0589% (0.25 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.01 A, kept. Peak 983 (8.05, 7.85, 118.81 ppm): 8 chemical-shift based assignments, quality = 0.777, support = 5.83, residual support = 44.7: T HN GLN 32 - HN LEU 31 2.63 +/- 0.12 98.087% * 99.2679% (0.78 10.00 5.83 44.75) = 100.000% kept HN ALA 34 - HN LEU 31 5.12 +/- 0.11 1.877% * 0.0183% (0.14 1.00 0.02 3.57) = 0.000% HN THR 94 - HN PHE 55 10.29 +/- 0.77 0.031% * 0.0145% (0.11 1.00 0.02 0.02) = 0.000% HN SER 85 - HN LEU 31 15.65 +/- 0.22 0.002% * 0.1186% (0.93 1.00 0.02 0.02) = 0.000% HN THR 94 - HN LEU 31 16.26 +/- 0.35 0.002% * 0.0296% (0.23 1.00 0.02 0.02) = 0.000% T HN GLN 32 - HN PHE 55 27.10 +/- 0.90 0.000% * 0.4843% (0.38 10.00 0.02 0.02) = 0.000% HN SER 85 - HN PHE 55 21.21 +/- 0.75 0.000% * 0.0578% (0.45 1.00 0.02 0.02) = 0.000% HN ALA 34 - HN PHE 55 26.17 +/- 0.82 0.000% * 0.0089% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 3.12 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 = 6.98, residual support = 50.3: T HN GLN 30 - HN LEU 31 2.52 +/- 0.09 95.815% * 78.8776% (0.53 10.00 7.02 50.91) = 98.881% kept HN GLU- 29 - HN LEU 31 4.26 +/- 0.15 4.178% * 20.4793% (0.91 1.00 3.00 0.10) = 1.119% kept HN ASP- 86 - HN LEU 31 14.25 +/- 0.24 0.003% * 0.0901% (0.60 1.00 0.02 0.02) = 0.000% HN VAL 18 - HN LEU 31 14.66 +/- 0.51 0.003% * 0.0387% (0.26 1.00 0.02 0.02) = 0.000% T HN GLN 30 - HN PHE 55 25.07 +/- 0.87 0.000% * 0.3848% (0.26 10.00 0.02 0.02) = 0.000% HN VAL 18 - HN PHE 55 16.42 +/- 0.86 0.001% * 0.0189% (0.13 1.00 0.02 0.02) = 0.000% HN ASP- 86 - HN PHE 55 21.98 +/- 0.75 0.000% * 0.0440% (0.29 1.00 0.02 0.02) = 0.000% HN GLU- 29 - HN PHE 55 26.72 +/- 0.84 0.000% * 0.0666% (0.44 1.00 0.02 0.02) = 0.000% Distance limit 3.24 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 = 2.94, residual support = 19.1: O HA PHE 55 - HN PHE 55 2.88 +/- 0.03 95.072% * 94.1354% (0.48 2.94 19.13) = 99.982% kept HA ALA 110 - HN PHE 55 6.45 +/- 0.75 0.994% * 0.9474% (0.71 0.02 0.55) = 0.011% HA TRP 27 - HN LEU 31 4.91 +/- 0.17 3.903% * 0.1781% (0.13 0.02 14.52) = 0.008% HA VAL 107 - HN PHE 55 12.99 +/- 0.61 0.012% * 0.5981% (0.45 0.02 0.02) = 0.000% HA ALA 91 - HN PHE 55 13.06 +/- 1.00 0.013% * 0.4343% (0.33 0.02 0.02) = 0.000% HA GLN 90 - HN PHE 55 16.74 +/- 1.07 0.003% * 0.8459% (0.64 0.02 0.02) = 0.000% HA GLN 90 - HN LEU 31 19.61 +/- 0.41 0.001% * 0.6407% (0.48 0.02 0.02) = 0.000% HA VAL 107 - HN LEU 31 19.72 +/- 0.47 0.001% * 0.4530% (0.34 0.02 0.02) = 0.000% HA ALA 110 - HN LEU 31 21.82 +/- 0.40 0.001% * 0.7176% (0.54 0.02 0.02) = 0.000% HA ALA 91 - HN LEU 31 20.42 +/- 1.23 0.001% * 0.3290% (0.25 0.02 0.02) = 0.000% HA TRP 27 - HN PHE 55 22.39 +/- 0.78 0.000% * 0.2352% (0.18 0.02 0.02) = 0.000% HA PHE 55 - HN LEU 31 25.71 +/- 1.15 0.000% * 0.4853% (0.37 0.02 0.02) = 0.000% Distance limit 3.31 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 2.07 +/- 0.06 99.298% * 94.2749% (0.79 2.95 19.13) = 99.996% kept HD2 ARG+ 54 - HN PHE 55 5.33 +/- 0.25 0.356% * 0.5595% (0.69 0.02 2.34) = 0.002% HB3 CYS 53 - HN PHE 55 5.59 +/- 0.19 0.263% * 0.5954% (0.73 0.02 0.02) = 0.002% HD3 PRO 93 - HN PHE 55 7.39 +/- 0.78 0.060% * 0.6435% (0.79 0.02 0.02) = 0.000% HB2 PHE 59 - HN PHE 55 8.70 +/- 0.91 0.023% * 0.5387% (0.66 0.02 0.02) = 0.000% HD3 PRO 68 - HN LEU 31 18.32 +/- 0.68 0.000% * 0.4886% (0.60 0.02 0.02) = 0.000% HB2 PHE 59 - HN LEU 31 19.29 +/- 1.52 0.000% * 0.4081% (0.50 0.02 0.02) = 0.000% HD3 PRO 68 - HN PHE 55 21.26 +/- 1.10 0.000% * 0.6450% (0.79 0.02 0.02) = 0.000% HB3 CYS 53 - HN LEU 31 20.68 +/- 0.77 0.000% * 0.4510% (0.56 0.02 0.02) = 0.000% HD3 PRO 93 - HN LEU 31 21.40 +/- 0.39 0.000% * 0.4875% (0.60 0.02 0.02) = 0.000% QB PHE 55 - HN LEU 31 22.88 +/- 0.72 0.000% * 0.4842% (0.60 0.02 0.02) = 0.000% HD2 ARG+ 54 - HN LEU 31 26.98 +/- 1.75 0.000% * 0.4238% (0.52 0.02 0.02) = 0.000% Distance limit 2.90 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 = 0.463, support = 3.65, residual support = 16.7: HA ASN 28 - HN LEU 31 3.09 +/- 0.11 68.673% * 67.2230% (0.50 3.74 19.31) = 84.742% kept O HA ARG+ 54 - HN PHE 55 3.55 +/- 0.02 30.181% * 27.5283% (0.25 3.14 2.34) = 15.251% kept HA THR 26 - HN LEU 31 6.52 +/- 0.22 0.799% * 0.2785% (0.39 0.02 0.02) = 0.004% HA ALA 34 - HN LEU 31 7.77 +/- 0.15 0.276% * 0.4155% (0.58 0.02 3.57) = 0.002% HA1 GLY 101 - HN LEU 31 12.33 +/- 2.55 0.034% * 0.4296% (0.60 0.02 0.02) = 0.000% HA LEU 115 - HN PHE 55 11.63 +/- 0.73 0.027% * 0.4931% (0.69 0.02 0.02) = 0.000% HA GLU- 114 - HN PHE 55 14.03 +/- 0.50 0.008% * 0.5377% (0.75 0.02 0.02) = 0.000% HA LEU 115 - HN LEU 31 20.69 +/- 0.59 0.001% * 0.3735% (0.52 0.02 0.02) = 0.000% HA ASN 28 - HN PHE 55 24.87 +/- 0.88 0.000% * 0.4748% (0.66 0.02 0.02) = 0.000% HA GLU- 114 - HN LEU 31 24.37 +/- 0.67 0.000% * 0.4073% (0.57 0.02 0.02) = 0.000% HA ALA 34 - HN PHE 55 26.55 +/- 0.78 0.000% * 0.5486% (0.77 0.02 0.02) = 0.000% HA1 GLY 101 - HN PHE 55 28.30 +/- 1.86 0.000% * 0.5672% (0.79 0.02 0.02) = 0.000% HA THR 26 - HN PHE 55 26.91 +/- 0.77 0.000% * 0.3677% (0.51 0.02 0.02) = 0.000% HA ARG+ 54 - HN LEU 31 23.87 +/- 1.32 0.000% * 0.1329% (0.19 0.02 0.02) = 0.000% HA ALA 124 - HN LEU 31 22.88 +/- 1.20 0.000% * 0.0959% (0.13 0.02 0.02) = 0.000% HA ALA 124 - HN PHE 55 25.55 +/- 0.93 0.000% * 0.1265% (0.18 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 988 (3.63, 7.85, 118.81 ppm): 2 chemical-shift based assignments, quality = 0.602, support = 7.13, residual support = 232.5: O HA LEU 31 - HN LEU 31 2.80 +/- 0.04 100.000% * 99.8634% (0.60 7.13 232.47) = 100.000% kept HA LEU 31 - HN PHE 55 24.15 +/- 0.89 0.000% * 0.1366% (0.29 0.02 0.02) = 0.000% Distance limit 3.40 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 = 0.475, support = 5.48, residual support = 36.8: HB2 GLN 30 - HN LEU 31 3.71 +/- 0.27 38.815% * 34.7107% (0.48 6.18 50.91) = 53.342% kept HB2 ARG+ 54 - HN PHE 55 3.54 +/- 0.19 49.694% * 14.7156% (0.39 3.27 2.34) = 28.952% kept HG3 GLN 30 - HN LEU 31 4.78 +/- 0.48 9.220% * 48.4903% (0.60 6.98 50.91) = 17.701% kept HB2 PRO 93 - HN PHE 55 6.65 +/- 0.86 2.000% * 0.0412% (0.18 0.02 0.02) = 0.003% HB2 LYS+ 111 - HN PHE 55 10.83 +/- 0.51 0.063% * 0.1048% (0.45 0.02 0.02) = 0.000% HB3 GLU- 25 - HN LEU 31 9.82 +/- 0.59 0.113% * 0.0433% (0.19 0.02 0.02) = 0.000% QB GLU- 15 - HN LEU 31 12.99 +/- 1.75 0.030% * 0.0683% (0.29 0.02 0.02) = 0.000% HB3 GLU- 100 - HN LEU 31 13.82 +/- 0.97 0.015% * 0.1217% (0.52 0.02 0.02) = 0.000% HB VAL 108 - HN PHE 55 13.56 +/- 0.94 0.017% * 0.1048% (0.45 0.02 0.02) = 0.000% HB ILE 119 - HN PHE 55 14.43 +/- 0.81 0.011% * 0.1483% (0.64 0.02 0.02) = 0.000% HB2 GLN 17 - HN LEU 31 15.55 +/- 0.91 0.008% * 0.0683% (0.29 0.02 0.02) = 0.000% HB3 PRO 68 - HN LEU 31 18.58 +/- 1.14 0.003% * 0.1217% (0.52 0.02 0.02) = 0.000% HB2 GLN 17 - HN PHE 55 18.14 +/- 1.14 0.003% * 0.0901% (0.39 0.02 0.02) = 0.000% HB VAL 108 - HN LEU 31 19.34 +/- 0.99 0.002% * 0.0794% (0.34 0.02 0.02) = 0.000% HB3 PRO 68 - HN PHE 55 23.00 +/- 0.89 0.001% * 0.1606% (0.69 0.02 0.02) = 0.000% HB2 GLN 30 - HN PHE 55 22.99 +/- 0.96 0.001% * 0.1483% (0.64 0.02 0.02) = 0.000% HG3 GLN 30 - HN PHE 55 24.09 +/- 1.14 0.001% * 0.1835% (0.79 0.02 0.02) = 0.000% HB ILE 119 - HN LEU 31 22.21 +/- 0.66 0.001% * 0.1123% (0.48 0.02 0.02) = 0.000% QB GLU- 15 - HN PHE 55 22.15 +/- 0.86 0.001% * 0.0901% (0.39 0.02 0.02) = 0.000% HB2 PRO 93 - HN LEU 31 19.10 +/- 0.63 0.002% * 0.0312% (0.13 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN LEU 31 25.51 +/- 0.56 0.000% * 0.0794% (0.34 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN LEU 31 26.39 +/- 1.12 0.000% * 0.0683% (0.29 0.02 0.02) = 0.000% HB3 GLU- 100 - HN PHE 55 30.54 +/- 0.84 0.000% * 0.1606% (0.69 0.02 0.02) = 0.000% HB3 GLU- 25 - HN PHE 55 28.92 +/- 0.78 0.000% * 0.0572% (0.25 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.01 A, kept. Peak 990 (1.34, 7.85, 118.81 ppm): 24 chemical-shift based assignments, quality = 0.777, support = 7.13, residual support = 232.5: O HB2 LEU 31 - HN LEU 31 2.44 +/- 0.12 99.637% * 96.0038% (0.78 7.13 232.47) = 99.999% kept HB3 PRO 93 - HN PHE 55 6.75 +/- 0.61 0.276% * 0.1141% (0.33 0.02 0.02) = 0.000% HG LEU 98 - HN LEU 31 9.72 +/- 0.69 0.030% * 0.2795% (0.81 0.02 0.02) = 0.000% HB3 LEU 80 - HN LEU 31 11.56 +/- 0.26 0.009% * 0.3048% (0.88 0.02 0.02) = 0.000% HB3 ASP- 44 - HN PHE 55 11.64 +/- 0.77 0.010% * 0.1568% (0.45 0.02 0.02) = 0.000% HB3 ASP- 44 - HN LEU 31 13.21 +/- 0.57 0.004% * 0.3215% (0.93 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN PHE 55 11.23 +/- 0.64 0.011% * 0.1201% (0.35 0.02 0.02) = 0.000% QB ALA 84 - HN LEU 31 13.41 +/- 0.24 0.004% * 0.2462% (0.71 0.02 0.02) = 0.000% HB2 LEU 63 - HN PHE 55 13.26 +/- 0.49 0.004% * 0.1558% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN LEU 31 12.92 +/- 0.28 0.005% * 0.1209% (0.35 0.02 0.02) = 0.000% HB2 LEU 63 - HN LEU 31 16.14 +/- 1.02 0.001% * 0.3193% (0.92 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN LEU 31 14.56 +/- 0.66 0.002% * 0.1568% (0.45 0.02 0.02) = 0.000% QB ALA 84 - HN PHE 55 15.08 +/- 0.62 0.002% * 0.1201% (0.35 0.02 0.02) = 0.000% QB ALA 124 - HN LEU 31 19.52 +/- 1.10 0.000% * 0.3048% (0.88 0.02 0.02) = 0.000% HB3 PRO 93 - HN LEU 31 19.21 +/- 0.62 0.000% * 0.2340% (0.68 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LEU 31 16.46 +/- 0.80 0.001% * 0.0638% (0.18 0.02 0.02) = 0.000% HB3 LEU 80 - HN PHE 55 19.07 +/- 0.80 0.000% * 0.1487% (0.43 0.02 0.02) = 0.000% HG LEU 98 - HN PHE 55 21.19 +/- 0.80 0.000% * 0.1363% (0.39 0.02 0.02) = 0.000% QB ALA 124 - HN PHE 55 21.88 +/- 0.81 0.000% * 0.1487% (0.43 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN LEU 31 25.49 +/- 0.59 0.000% * 0.2462% (0.71 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN PHE 55 18.61 +/- 0.74 0.001% * 0.0311% (0.09 0.02 0.02) = 0.000% HB2 LEU 31 - HN PHE 55 25.27 +/- 0.91 0.000% * 0.1313% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN PHE 55 26.96 +/- 0.88 0.000% * 0.0765% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN PHE 55 32.50 +/- 0.72 0.000% * 0.0590% (0.17 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 991 (1.13, 7.85, 118.81 ppm): 14 chemical-shift based assignments, quality = 0.834, support = 7.13, residual support = 232.5: O HB3 LEU 31 - HN LEU 31 3.53 +/- 0.01 98.447% * 98.4074% (0.83 7.13 232.47) = 99.999% kept QB ALA 20 - HN LEU 31 10.92 +/- 0.24 0.114% * 0.2758% (0.83 0.02 0.02) = 0.000% QG2 VAL 107 - HN PHE 55 8.43 +/- 0.50 0.576% * 0.0463% (0.14 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN PHE 55 9.00 +/- 0.85 0.473% * 0.0463% (0.14 0.02 0.69) = 0.000% QG1 VAL 24 - HN LEU 31 9.24 +/- 0.31 0.315% * 0.0685% (0.21 0.02 0.02) = 0.000% HG13 ILE 119 - HN PHE 55 13.60 +/- 0.56 0.031% * 0.1385% (0.42 0.02 0.02) = 0.000% QB ALA 20 - HN PHE 55 14.56 +/- 0.89 0.022% * 0.1346% (0.41 0.02 0.02) = 0.000% QG2 VAL 107 - HN LEU 31 16.60 +/- 0.44 0.009% * 0.0949% (0.29 0.02 0.02) = 0.000% HG13 ILE 119 - HN LEU 31 20.28 +/- 0.79 0.003% * 0.2839% (0.86 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN LEU 31 20.65 +/- 1.15 0.003% * 0.1618% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN PHE 55 20.76 +/- 0.60 0.002% * 0.0789% (0.24 0.02 0.02) = 0.000% HB3 LEU 31 - HN PHE 55 24.76 +/- 1.00 0.001% * 0.1346% (0.41 0.02 0.02) = 0.000% QG1 VAL 24 - HN PHE 55 20.42 +/- 1.37 0.003% * 0.0334% (0.10 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN LEU 31 26.87 +/- 1.21 0.001% * 0.0949% (0.29 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.01 A, kept. Peak 992 (0.79, 7.85, 118.81 ppm): 10 chemical-shift based assignments, quality = 0.639, support = 7.63, residual support = 232.4: HG LEU 31 - HN LEU 31 2.59 +/- 0.29 96.407% * 98.3732% (0.64 7.63 232.47) = 99.992% kept QD1 ILE 56 - HN PHE 55 5.25 +/- 0.45 2.096% * 0.1814% (0.45 0.02 15.52) = 0.004% QD2 LEU 73 - HN LEU 31 5.62 +/- 0.32 1.146% * 0.3135% (0.78 0.02 3.27) = 0.004% QG1 VAL 41 - HN LEU 31 6.83 +/- 0.25 0.346% * 0.0657% (0.16 0.02 0.02) = 0.000% QD1 ILE 56 - HN LEU 31 17.92 +/- 0.48 0.001% * 0.3720% (0.92 0.02 0.02) = 0.000% QD2 LEU 73 - HN PHE 55 16.32 +/- 1.17 0.002% * 0.1529% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN LEU 31 20.17 +/- 0.81 0.001% * 0.2578% (0.64 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN PHE 55 19.81 +/- 0.63 0.001% * 0.1257% (0.31 0.02 0.02) = 0.000% HG LEU 31 - HN PHE 55 23.18 +/- 0.94 0.000% * 0.1257% (0.31 0.02 0.02) = 0.000% QG1 VAL 41 - HN PHE 55 20.65 +/- 0.60 0.000% * 0.0321% (0.08 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.02 A, kept. Peak 993 (0.04, 7.85, 118.81 ppm): 4 chemical-shift based assignments, quality = 0.184, support = 6.89, residual support = 232.5: QD2 LEU 31 - HN LEU 31 2.41 +/- 0.31 99.695% * 97.7476% (0.18 6.89 232.47) = 99.996% kept QG2 VAL 43 - HN LEU 31 6.57 +/- 0.38 0.302% * 1.4209% (0.92 0.02 0.02) = 0.004% QG2 VAL 43 - HN PHE 55 14.75 +/- 0.67 0.002% * 0.6931% (0.45 0.02 0.02) = 0.000% QD2 LEU 31 - HN PHE 55 18.32 +/- 0.81 0.001% * 0.1384% (0.09 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 994 (0.60, 7.85, 118.81 ppm): 12 chemical-shift based assignments, quality = 0.602, support = 2.05, residual support = 3.27: QD1 LEU 73 - HN LEU 31 3.58 +/- 0.17 97.032% * 90.9866% (0.60 2.05 3.27) = 99.969% kept QD2 LEU 80 - HN LEU 31 8.14 +/- 0.38 0.763% * 1.3263% (0.90 0.02 0.02) = 0.011% QG1 VAL 83 - HN LEU 31 7.62 +/- 0.20 1.105% * 0.8890% (0.60 0.02 0.02) = 0.011% QD2 LEU 115 - HN PHE 55 7.97 +/- 0.30 0.853% * 0.6342% (0.43 0.02 0.02) = 0.006% QD1 LEU 63 - HN PHE 55 10.88 +/- 0.50 0.136% * 0.4337% (0.29 0.02 0.02) = 0.001% QD1 LEU 104 - HN LEU 31 13.77 +/- 0.56 0.034% * 1.3621% (0.92 0.02 0.02) = 0.001% QD1 LEU 63 - HN LEU 31 13.00 +/- 0.62 0.046% * 0.8890% (0.60 0.02 0.02) = 0.000% QD2 LEU 115 - HN LEU 31 19.17 +/- 0.89 0.005% * 1.3000% (0.88 0.02 0.02) = 0.000% QD2 LEU 80 - HN PHE 55 17.74 +/- 0.64 0.007% * 0.6470% (0.44 0.02 0.02) = 0.000% QD1 LEU 73 - HN PHE 55 17.37 +/- 0.82 0.008% * 0.4337% (0.29 0.02 0.02) = 0.000% QG1 VAL 83 - HN PHE 55 17.69 +/- 0.65 0.007% * 0.4337% (0.29 0.02 0.02) = 0.000% QD1 LEU 104 - HN PHE 55 19.90 +/- 0.62 0.004% * 0.6645% (0.45 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 995 (1.90, 7.85, 118.81 ppm): 16 chemical-shift based assignments, quality = 0.67, support = 8.01, residual support = 50.5: HB3 GLN 30 - HN LEU 31 2.84 +/- 0.23 91.582% * 87.9506% (0.68 8.06 50.91) = 98.968% kept HB ILE 56 - HN PHE 55 4.39 +/- 0.51 8.168% * 10.2778% (0.17 3.73 15.52) = 1.032% kept HB3 PRO 58 - HN PHE 55 8.52 +/- 0.88 0.155% * 0.1438% (0.44 0.02 0.02) = 0.000% HB2 MET 92 - HN PHE 55 10.79 +/- 1.53 0.056% * 0.1272% (0.39 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LEU 31 13.85 +/- 0.20 0.007% * 0.1582% (0.49 0.02 0.02) = 0.000% HB3 GLU- 14 - HN LEU 31 14.87 +/- 2.46 0.008% * 0.1129% (0.35 0.02 0.02) = 0.000% HB3 MET 96 - HN LEU 31 11.86 +/- 0.50 0.018% * 0.0464% (0.14 0.02 0.02) = 0.000% HB2 MET 92 - HN LEU 31 20.71 +/- 1.15 0.001% * 0.2608% (0.81 0.02 0.02) = 0.000% HG3 MET 11 - HN LEU 31 23.66 +/- 3.48 0.001% * 0.1703% (0.53 0.02 0.02) = 0.000% HB3 PRO 58 - HN LEU 31 23.86 +/- 1.00 0.000% * 0.2948% (0.91 0.02 0.02) = 0.000% HB ILE 56 - HN LEU 31 21.66 +/- 0.82 0.000% * 0.1129% (0.35 0.02 0.02) = 0.000% HB3 MET 96 - HN PHE 55 16.67 +/- 0.68 0.002% * 0.0226% (0.07 0.02 0.02) = 0.000% HB3 GLN 30 - HN PHE 55 22.94 +/- 0.92 0.000% * 0.1065% (0.33 0.02 0.02) = 0.000% HB3 GLU- 14 - HN PHE 55 26.23 +/- 1.59 0.000% * 0.0551% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN PHE 55 31.23 +/- 0.68 0.000% * 0.0772% (0.24 0.02 0.02) = 0.000% HG3 MET 11 - HN PHE 55 33.72 +/- 2.85 0.000% * 0.0831% (0.26 0.02 0.02) = 0.000% Distance limit 3.41 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 = 0.535, support = 6.0, residual support = 44.4: HG2 GLN 30 - HN LEU 31 4.73 +/- 0.33 54.795% * 75.6260% (0.49 7.16 50.91) = 79.243% kept HB3 ASN 28 - HN LEU 31 4.88 +/- 0.15 45.150% * 24.0405% (0.71 1.57 19.31) = 20.756% kept QE LYS+ 121 - HN LEU 31 17.95 +/- 2.75 0.028% * 0.0543% (0.13 0.02 0.02) = 0.000% QE LYS+ 121 - HN PHE 55 17.57 +/- 0.84 0.022% * 0.0265% (0.06 0.02 0.02) = 0.000% HG2 GLN 30 - HN PHE 55 23.94 +/- 0.98 0.003% * 0.1030% (0.24 0.02 0.02) = 0.000% HB3 ASN 28 - HN PHE 55 26.97 +/- 0.87 0.002% * 0.1496% (0.35 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.11 A, kept. Peak 997 (3.85, 7.85, 118.81 ppm): 18 chemical-shift based assignments, quality = 0.639, support = 6.44, residual support = 50.9: O HA GLN 30 - HN LEU 31 3.58 +/- 0.03 87.358% * 96.6875% (0.64 6.44 50.91) = 99.987% kept HB2 CYS 53 - HN PHE 55 5.20 +/- 0.19 9.616% * 0.0593% (0.13 0.02 0.02) = 0.007% HD3 PRO 52 - HN PHE 55 6.53 +/- 0.23 2.462% * 0.1630% (0.35 0.02 0.51) = 0.005% HB THR 39 - HN LEU 31 9.29 +/- 0.29 0.293% * 0.3174% (0.68 0.02 0.02) = 0.001% HB3 SER 37 - HN LEU 31 10.33 +/- 0.53 0.161% * 0.2475% (0.53 0.02 0.02) = 0.000% HB3 SER 82 - HN LEU 31 12.72 +/- 0.45 0.045% * 0.4285% (0.91 0.02 0.02) = 0.000% QB SER 13 - HN LEU 31 16.89 +/- 2.43 0.013% * 0.3341% (0.71 0.02 0.02) = 0.000% HA ILE 89 - HN LEU 31 18.06 +/- 0.60 0.005% * 0.2475% (0.53 0.02 0.02) = 0.000% HB THR 118 - HN PHE 55 13.83 +/- 0.60 0.028% * 0.0475% (0.10 0.02 0.02) = 0.000% HA ILE 89 - HN PHE 55 16.19 +/- 0.74 0.011% * 0.1207% (0.26 0.02 0.02) = 0.000% HB THR 118 - HN LEU 31 20.22 +/- 0.56 0.003% * 0.0973% (0.21 0.02 0.02) = 0.000% HB2 CYS 53 - HN LEU 31 21.63 +/- 0.96 0.002% * 0.1215% (0.26 0.02 0.02) = 0.000% HB3 SER 82 - HN PHE 55 23.75 +/- 0.73 0.001% * 0.2090% (0.44 0.02 0.02) = 0.000% HD3 PRO 52 - HN LEU 31 25.76 +/- 0.73 0.001% * 0.3341% (0.71 0.02 0.02) = 0.000% QB SER 13 - HN PHE 55 25.59 +/- 1.05 0.001% * 0.1630% (0.35 0.02 0.02) = 0.000% HA GLN 30 - HN PHE 55 25.49 +/- 0.95 0.001% * 0.1465% (0.31 0.02 0.02) = 0.000% HB THR 39 - HN PHE 55 26.13 +/- 0.69 0.001% * 0.1549% (0.33 0.02 0.02) = 0.000% HB3 SER 37 - HN PHE 55 29.12 +/- 0.92 0.000% * 0.1207% (0.26 0.02 0.02) = 0.000% Distance limit 3.96 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 = 6.38, residual support = 160.7: O HA ARG+ 54 - HN ARG+ 54 2.74 +/- 0.04 99.889% * 96.9318% (0.61 6.38 160.75) = 100.000% kept HA LEU 115 - HN ASP- 62 9.51 +/- 0.50 0.060% * 0.0877% (0.18 0.02 0.02) = 0.000% HA LEU 115 - HN ARG+ 54 13.52 +/- 0.63 0.007% * 0.4686% (0.94 0.02 0.02) = 0.000% HA ARG+ 54 - HN ASP- 62 10.81 +/- 0.72 0.029% * 0.0568% (0.11 0.02 0.02) = 0.000% HA GLU- 114 - HN ARG+ 54 16.16 +/- 0.41 0.002% * 0.3038% (0.61 0.02 0.02) = 0.000% HA GLU- 114 - HN ASP- 62 13.93 +/- 0.47 0.006% * 0.0568% (0.11 0.02 0.02) = 0.000% HA LYS+ 81 - HN ARG+ 54 17.81 +/- 0.65 0.001% * 0.0823% (0.17 0.02 0.02) = 0.000% HA ASN 28 - HN ARG+ 54 24.19 +/- 0.86 0.000% * 0.4697% (0.95 0.02 0.02) = 0.000% HA ALA 124 - HN ASP- 62 16.64 +/- 0.92 0.002% * 0.0462% (0.09 0.02 0.02) = 0.000% HA ALA 34 - HN ASP- 62 18.53 +/- 0.64 0.001% * 0.0831% (0.17 0.02 0.02) = 0.000% HA ALA 34 - HN ARG+ 54 26.75 +/- 0.77 0.000% * 0.4443% (0.89 0.02 0.02) = 0.000% HA ASN 28 - HN ASP- 62 21.05 +/- 0.69 0.000% * 0.0879% (0.18 0.02 0.02) = 0.000% HA1 GLY 101 - HN ARG+ 54 28.81 +/- 2.01 0.000% * 0.3761% (0.76 0.02 0.02) = 0.000% HA ALA 124 - HN ARG+ 54 27.28 +/- 0.84 0.000% * 0.2471% (0.50 0.02 0.02) = 0.000% HA1 GLY 101 - HN ASP- 62 22.75 +/- 1.56 0.000% * 0.0704% (0.14 0.02 0.02) = 0.000% HA THR 26 - HN ARG+ 54 25.83 +/- 0.78 0.000% * 0.1450% (0.29 0.02 0.02) = 0.000% HA THR 26 - HN ASP- 62 22.77 +/- 0.61 0.000% * 0.0271% (0.05 0.02 0.02) = 0.000% HA LYS+ 81 - HN ASP- 62 22.66 +/- 0.55 0.000% * 0.0154% (0.03 0.02 0.02) = 0.000% Distance limit 3.41 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 = 4.01, residual support = 77.0: O HB2 TRP 49 - HN TRP 49 3.60 +/- 0.15 99.885% * 98.0885% (0.98 4.01 76.98) = 99.999% kept HA ALA 84 - HN TRP 49 12.43 +/- 0.52 0.063% * 0.4945% (0.99 0.02 0.02) = 0.000% HA2 GLY 109 - HN TRP 49 13.14 +/- 1.09 0.048% * 0.4474% (0.90 0.02 0.02) = 0.000% HA ILE 119 - HN TRP 49 22.75 +/- 0.53 0.002% * 0.4719% (0.95 0.02 0.02) = 0.000% HA THR 118 - HN TRP 49 23.81 +/- 0.53 0.001% * 0.4978% (1.00 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 1001 (0.37, 11.10, 134.86 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 2.55, residual support = 15.0: QB ALA 47 - HE1 TRP 49 3.11 +/- 0.97 99.985% * 98.5650% (1.00 2.55 15.02) = 100.000% kept QG1 VAL 42 - HE1 TRP 49 16.35 +/- 1.56 0.008% * 0.7486% (0.97 0.02 0.02) = 0.000% HG2 LYS+ 112 - HE1 TRP 49 18.83 +/- 3.14 0.003% * 0.5328% (0.69 0.02 0.02) = 0.000% QB ALA 64 - HE1 TRP 49 18.03 +/- 1.86 0.004% * 0.1535% (0.20 0.02 0.02) = 0.000% Distance limit 4.36 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 = 3.77, residual support = 15.0: QB ALA 47 - HN TRP 49 2.60 +/- 0.28 99.995% * 99.0261% (1.00 3.77 15.02) = 100.000% kept QG1 VAL 42 - HN TRP 49 15.94 +/- 0.49 0.002% * 0.5081% (0.97 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN TRP 49 17.87 +/- 1.34 0.001% * 0.3616% (0.69 0.02 0.02) = 0.000% QB ALA 64 - HN TRP 49 16.73 +/- 0.74 0.002% * 0.1042% (0.20 0.02 0.02) = 0.000% Distance limit 3.84 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 = 0.802, support = 0.0561, residual support = 0.0199: HB2 CYS 53 - HN ALA 47 4.27 +/- 0.71 94.934% * 11.3058% (0.90 0.02 0.02) = 80.719% kept HD3 PRO 52 - HN ALA 47 7.61 +/- 0.59 4.610% * 54.6501% (0.41 0.21 0.02) = 18.947% kept HD2 PRO 58 - HN ALA 47 11.30 +/- 0.86 0.326% * 10.0944% (0.80 0.02 0.02) = 0.248% HA VAL 83 - HN ALA 47 13.97 +/- 0.39 0.115% * 9.1541% (0.73 0.02 0.02) = 0.079% HA GLN 30 - HN ALA 47 20.14 +/- 0.62 0.012% * 6.1362% (0.49 0.02 0.02) = 0.006% HA GLU- 100 - HN ALA 47 26.16 +/- 0.52 0.002% * 8.6594% (0.69 0.02 0.02) = 0.002% Distance limit 4.27 A violated in 4 structures by 0.25 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1004 (2.28, 8.78, 123.55 ppm): 9 chemical-shift based assignments, quality = 0.867, support = 3.03, residual support = 35.1: O HB2 ASP- 44 - HN ASP- 44 2.70 +/- 0.20 99.364% * 96.4612% (0.87 3.03 35.05) = 99.996% kept HB3 PHE 72 - HN ASP- 44 6.62 +/- 0.63 0.597% * 0.5610% (0.76 0.02 0.02) = 0.003% QG GLU- 15 - HN ASP- 44 13.47 +/- 1.56 0.009% * 0.6944% (0.95 0.02 0.02) = 0.000% QG GLU- 14 - HN ASP- 44 14.49 +/- 1.42 0.006% * 0.6132% (0.84 0.02 0.02) = 0.000% HG12 ILE 119 - HN ASP- 44 12.66 +/- 0.97 0.012% * 0.2504% (0.34 0.02 0.02) = 0.000% QG GLN 90 - HN ASP- 44 13.88 +/- 0.89 0.006% * 0.5043% (0.69 0.02 0.02) = 0.000% HG2 MET 92 - HN ASP- 44 14.26 +/- 0.47 0.005% * 0.1286% (0.18 0.02 0.02) = 0.000% QB MET 11 - HN ASP- 44 23.16 +/- 2.72 0.000% * 0.6584% (0.90 0.02 0.02) = 0.000% HG3 GLU- 36 - HN ASP- 44 18.19 +/- 0.38 0.001% * 0.1286% (0.18 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 1005 (1.70, 8.78, 123.55 ppm): 11 chemical-shift based assignments, quality = 0.867, support = 2.31, residual support = 6.32: HB2 LEU 73 - HN ASP- 44 3.96 +/- 0.37 98.157% * 94.9085% (0.87 2.31 6.32) = 99.989% kept QG1 ILE 56 - HN ASP- 44 9.35 +/- 0.62 0.731% * 0.5744% (0.61 0.02 0.02) = 0.005% QD LYS+ 106 - HN ASP- 44 10.80 +/- 1.09 0.340% * 0.9282% (0.98 0.02 0.02) = 0.003% HB3 MET 92 - HN ASP- 44 12.84 +/- 0.48 0.097% * 0.6877% (0.73 0.02 0.02) = 0.001% QD LYS+ 99 - HN ASP- 44 14.06 +/- 0.67 0.059% * 0.9386% (0.99 0.02 0.02) = 0.001% HB ILE 89 - HN ASP- 44 10.43 +/- 0.42 0.336% * 0.1461% (0.15 0.02 0.02) = 0.001% HG3 PRO 93 - HN ASP- 44 11.92 +/- 0.63 0.166% * 0.2923% (0.31 0.02 0.02) = 0.001% HB3 LYS+ 99 - HN ASP- 44 14.22 +/- 0.73 0.058% * 0.4610% (0.49 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN ASP- 44 18.38 +/- 0.35 0.011% * 0.5744% (0.61 0.02 0.02) = 0.000% QD LYS+ 102 - HN ASP- 44 15.98 +/- 0.96 0.030% * 0.1658% (0.18 0.02 0.02) = 0.000% HB2 LEU 123 - HN ASP- 44 17.80 +/- 1.00 0.015% * 0.3230% (0.34 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.02 A, kept. Peak 1006 (1.51, 8.78, 123.55 ppm): 9 chemical-shift based assignments, quality = 0.576, support = 0.0195, residual support = 3.44: HB2 LYS+ 74 - HN ASP- 44 5.97 +/- 0.36 60.019% * 11.2006% (0.65 0.02 3.74) = 73.597% kept HD3 LYS+ 74 - HN ASP- 44 6.65 +/- 0.80 34.651% * 4.8140% (0.28 0.02 3.74) = 18.262% kept QG2 THR 26 - HN ASP- 44 9.77 +/- 0.43 3.203% * 15.5278% (0.90 0.02 0.02) = 5.446% kept HG2 LYS+ 65 - HN ASP- 44 13.78 +/- 1.13 0.478% * 16.3785% (0.95 0.02 0.02) = 0.856% HD2 LYS+ 121 - HN ASP- 44 14.52 +/- 1.56 0.366% * 16.9713% (0.98 0.02 0.02) = 0.681% HG LEU 104 - HN ASP- 44 13.26 +/- 0.42 0.520% * 7.1180% (0.41 0.02 0.02) = 0.405% QD LYS+ 66 - HN ASP- 44 15.22 +/- 0.66 0.223% * 15.5278% (0.90 0.02 0.02) = 0.380% HB3 LYS+ 121 - HN ASP- 44 14.80 +/- 1.08 0.296% * 7.1180% (0.41 0.02 0.02) = 0.231% HB3 LYS+ 111 - HN ASP- 44 15.07 +/- 0.35 0.243% * 5.3440% (0.31 0.02 0.02) = 0.142% Distance limit 4.55 A violated in 15 structures by 0.92 A, eliminated. Peak unassigned. Peak 1007 (1.35, 8.78, 123.55 ppm): 14 chemical-shift based assignments, quality = 0.991, support = 3.37, residual support = 35.0: O HB3 ASP- 44 - HN ASP- 44 3.61 +/- 0.32 97.352% * 95.3661% (0.99 3.37 35.05) = 99.986% kept HG LEU 98 - HN ASP- 44 8.36 +/- 0.53 0.779% * 0.5405% (0.95 0.02 0.02) = 0.005% HB2 LEU 63 - HN ASP- 44 8.84 +/- 0.64 0.554% * 0.5405% (0.95 0.02 0.02) = 0.003% HB3 LEU 80 - HN ASP- 44 9.41 +/- 0.36 0.348% * 0.4956% (0.87 0.02 0.02) = 0.002% HB3 PRO 93 - HN ASP- 44 9.65 +/- 0.71 0.317% * 0.4773% (0.84 0.02 0.02) = 0.002% QB ALA 84 - HN ASP- 44 9.95 +/- 0.44 0.253% * 0.4956% (0.87 0.02 0.02) = 0.001% HB2 LEU 31 - HN ASP- 44 10.26 +/- 0.35 0.208% * 0.4149% (0.73 0.02 0.02) = 0.001% HG3 LYS+ 106 - HN ASP- 44 11.25 +/- 0.74 0.129% * 0.1589% (0.28 0.02 0.02) = 0.000% QB ALA 124 - HN ASP- 44 17.29 +/- 0.66 0.009% * 0.5663% (0.99 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN ASP- 44 16.59 +/- 0.40 0.011% * 0.3696% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN ASP- 44 15.53 +/- 0.58 0.018% * 0.2145% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN ASP- 44 18.80 +/- 0.33 0.005% * 0.1589% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ASP- 44 17.79 +/- 0.53 0.008% * 0.1131% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ASP- 44 17.60 +/- 0.77 0.008% * 0.0882% (0.15 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.19 A, kept. Peak 1008 (0.75, 8.78, 123.55 ppm): 7 chemical-shift based assignments, quality = 0.896, support = 4.17, residual support = 15.2: QG1 VAL 43 - HN ASP- 44 4.32 +/- 0.07 84.615% * 97.7612% (0.90 4.17 15.25) = 99.916% kept QG2 THR 46 - HN ASP- 44 6.88 +/- 0.52 5.806% * 0.5180% (0.99 0.02 0.02) = 0.036% QG2 VAL 18 - HN ASP- 44 6.98 +/- 0.67 5.629% * 0.5215% (1.00 0.02 0.02) = 0.035% QD1 ILE 19 - HN ASP- 44 9.02 +/- 0.42 1.057% * 0.3994% (0.76 0.02 0.02) = 0.005% QG1 VAL 41 - HN ASP- 44 9.22 +/- 0.21 0.906% * 0.3795% (0.73 0.02 0.02) = 0.004% HG LEU 31 - HN ASP- 44 8.26 +/- 0.48 1.858% * 0.1034% (0.20 0.02 0.02) = 0.002% QD2 LEU 104 - HN ASP- 44 12.74 +/- 0.24 0.129% * 0.3170% (0.61 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.19 A, kept. Peak 1009 (0.06, 8.78, 123.55 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 3.7, residual support = 15.2: QG2 VAL 43 - HN ASP- 44 2.88 +/- 0.21 96.864% * 99.0018% (0.65 3.70 15.25) = 99.985% kept QD2 LEU 31 - HN ASP- 44 5.74 +/- 0.42 1.855% * 0.6314% (0.76 0.02 0.02) = 0.012% QG2 VAL 83 - HN ASP- 44 6.35 +/- 0.41 0.968% * 0.2550% (0.31 0.02 0.02) = 0.003% QD1 ILE 89 - HN ASP- 44 7.84 +/- 0.69 0.312% * 0.1118% (0.14 0.02 0.02) = 0.000% Distance limit 3.38 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 = 0.525, support = 0.02, residual support = 0.02: HA PHE 45 - HN VAL 43 8.31 +/- 0.07 97.285% * 36.5033% (0.53 0.02 0.02) = 97.831% kept HA ASP- 78 - HN VAL 43 17.83 +/- 0.23 0.996% * 42.0822% (0.61 0.02 0.02) = 1.155% kept HA THR 23 - HN VAL 43 16.32 +/- 0.42 1.719% * 21.4145% (0.31 0.02 0.02) = 1.014% kept Distance limit 4.43 A violated in 20 structures by 3.84 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 4.25 +/- 0.13 100.000% *100.0000% (0.53 1.50 16.41) = 100.000% kept Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 1012 (2.21, 9.16, 125.94 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 2.96, residual support = 16.4: HB2 MET 96 - HN VAL 43 2.19 +/- 0.29 99.947% * 97.4132% (0.97 2.96 16.41) = 100.000% kept HB VAL 70 - HN VAL 43 9.43 +/- 0.47 0.023% * 0.6123% (0.90 0.02 0.02) = 0.000% HB2 ASP- 105 - HN VAL 43 9.24 +/- 0.23 0.023% * 0.1898% (0.28 0.02 0.02) = 0.000% QG GLN 17 - HN VAL 43 13.88 +/- 0.78 0.002% * 0.5702% (0.84 0.02 0.02) = 0.000% HG2 GLU- 100 - HN VAL 43 13.36 +/- 1.04 0.003% * 0.3865% (0.57 0.02 0.02) = 0.000% HB3 ASP- 76 - HN VAL 43 14.65 +/- 0.39 0.001% * 0.3323% (0.49 0.02 0.02) = 0.000% HB2 GLU- 25 - HN VAL 43 17.69 +/- 0.19 0.000% * 0.4957% (0.73 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 1013 (1.76, 9.16, 125.94 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 4.24, residual support = 60.8: O HB VAL 43 - HN VAL 43 2.76 +/- 0.13 99.940% * 98.9804% (0.87 4.24 60.76) = 100.000% kept HB2 LYS+ 99 - HN VAL 43 10.31 +/- 0.67 0.040% * 0.4113% (0.76 0.02 0.02) = 0.000% HB ILE 89 - HN VAL 43 12.16 +/- 0.41 0.014% * 0.0943% (0.18 0.02 0.02) = 0.000% QD LYS+ 81 - HN VAL 43 17.37 +/- 0.70 0.002% * 0.4310% (0.80 0.02 0.02) = 0.000% HB3 GLN 17 - HN VAL 43 15.37 +/- 0.62 0.004% * 0.0830% (0.15 0.02 0.02) = 0.000% Distance limit 3.55 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 = 0.781, support = 4.99, residual support = 35.0: HB VAL 42 - HN VAL 43 4.41 +/- 0.13 40.137% * 77.1664% (0.84 5.61 40.92) = 85.069% kept HG LEU 98 - HN VAL 43 4.37 +/- 0.59 45.203% * 11.1616% (0.49 1.39 0.49) = 13.858% kept HB3 ASP- 44 - HN VAL 43 6.44 +/- 0.21 4.134% * 9.1262% (0.25 2.22 15.25) = 1.036% kept HG3 LYS+ 106 - HN VAL 43 7.87 +/- 0.73 1.423% * 0.3283% (1.00 0.02 0.02) = 0.013% QB LEU 98 - HN VAL 43 5.94 +/- 0.47 7.038% * 0.0576% (0.18 0.02 0.49) = 0.011% HB3 LEU 73 - HN VAL 43 8.08 +/- 0.42 1.087% * 0.2951% (0.90 0.02 7.61) = 0.009% HB2 LEU 63 - HN VAL 43 9.03 +/- 0.57 0.567% * 0.0576% (0.18 0.02 0.02) = 0.001% HB3 PRO 93 - HN VAL 43 11.52 +/- 0.58 0.131% * 0.2129% (0.65 0.02 0.02) = 0.001% QB ALA 84 - HN VAL 43 11.87 +/- 0.40 0.103% * 0.1996% (0.61 0.02 0.02) = 0.001% HG3 LYS+ 33 - HN VAL 43 12.60 +/- 0.48 0.071% * 0.2515% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN VAL 43 13.53 +/- 0.78 0.048% * 0.3038% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN VAL 43 15.82 +/- 0.63 0.019% * 0.2749% (0.84 0.02 0.02) = 0.000% QB ALA 124 - HN VAL 43 14.96 +/- 0.63 0.025% * 0.1235% (0.38 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN VAL 43 18.04 +/- 0.52 0.008% * 0.3176% (0.97 0.02 0.02) = 0.000% QB ALA 12 - HN VAL 43 20.25 +/- 1.22 0.004% * 0.1235% (0.38 0.02 0.02) = 0.000% Distance limit 4.44 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 = 5.32, residual support = 60.8: QG1 VAL 43 - HN VAL 43 2.43 +/- 0.13 99.545% * 98.2373% (0.90 5.32 60.76) = 99.999% kept QG1 VAL 41 - HN VAL 43 6.56 +/- 0.26 0.270% * 0.2988% (0.73 0.02 1.84) = 0.001% QG2 VAL 18 - HN VAL 43 9.24 +/- 0.58 0.038% * 0.4106% (1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HN VAL 43 9.18 +/- 0.26 0.036% * 0.2496% (0.61 0.02 0.02) = 0.000% QG2 THR 46 - HN VAL 43 10.29 +/- 0.53 0.019% * 0.4079% (0.99 0.02 0.02) = 0.000% HG LEU 31 - HN VAL 43 8.13 +/- 0.54 0.080% * 0.0814% (0.20 0.02 0.02) = 0.000% QD1 ILE 19 - HN VAL 43 11.03 +/- 0.37 0.012% * 0.3145% (0.76 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 1016 (0.56, 9.16, 125.94 ppm): 8 chemical-shift based assignments, quality = 0.698, support = 2.05, residual support = 1.66: QG2 VAL 41 - HN VAL 43 5.03 +/- 0.44 30.105% * 88.5353% (0.73 2.32 1.84) = 86.908% kept QD2 LEU 98 - HN VAL 43 4.66 +/- 0.39 45.210% * 8.5897% (0.53 0.31 0.49) = 12.663% kept QD1 LEU 73 - HN VAL 43 6.14 +/- 0.72 10.984% * 0.4717% (0.45 0.02 7.61) = 0.169% QD1 LEU 63 - HN VAL 43 6.02 +/- 0.33 9.965% * 0.4717% (0.45 0.02 0.02) = 0.153% QD2 LEU 63 - HN VAL 43 7.43 +/- 0.62 2.979% * 1.0313% (0.98 0.02 0.02) = 0.100% QD1 LEU 80 - HN VAL 43 11.30 +/- 0.99 0.263% * 0.5536% (0.53 0.02 0.02) = 0.005% QD2 LEU 80 - HN VAL 43 10.82 +/- 0.67 0.295% * 0.1623% (0.15 0.02 0.02) = 0.002% QD2 LEU 115 - HN VAL 43 11.64 +/- 0.78 0.199% * 0.1843% (0.18 0.02 0.02) = 0.001% Distance limit 4.20 A violated in 0 structures by 0.12 A, kept. Peak 1017 (0.37, 9.16, 125.94 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 5.14, residual support = 40.9: QG1 VAL 42 - HN VAL 43 2.79 +/- 0.32 99.868% * 99.2470% (0.97 5.14 40.92) = 100.000% kept QB ALA 64 - HN VAL 43 8.90 +/- 0.51 0.118% * 0.0792% (0.20 0.02 0.02) = 0.000% QB ALA 47 - HN VAL 43 13.09 +/- 0.17 0.011% * 0.3991% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN VAL 43 16.40 +/- 0.79 0.003% * 0.2748% (0.69 0.02 0.02) = 0.000% Distance limit 3.72 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 = 0.779, support = 0.02, residual support = 0.02: QD2 LEU 31 - HN VAL 43 5.53 +/- 0.55 81.525% * 27.6841% (0.73 0.02 0.02) = 77.036% kept QG2 VAL 83 - HN VAL 43 7.90 +/- 0.46 10.454% * 38.1246% (1.00 0.02 0.02) = 13.604% kept QD1 ILE 89 - HN VAL 43 8.40 +/- 0.55 8.020% * 34.1913% (0.90 0.02 0.02) = 9.360% kept Distance limit 3.93 A violated in 20 structures by 1.40 A, eliminated. Peak unassigned. Peak 1019 (1.83, 8.95, 126.35 ppm): 13 chemical-shift based assignments, quality = 0.6, support = 3.85, residual support = 12.2: HB VAL 41 - HN VAL 42 4.06 +/- 0.17 10.931% * 87.5930% (0.97 5.06 19.62) = 50.837% kept HB2 LEU 71 - HN VAL 42 2.81 +/- 0.30 88.855% * 10.4200% (0.22 2.61 4.53) = 49.160% kept HG12 ILE 103 - HN VAL 42 9.39 +/- 0.50 0.075% * 0.3590% (1.00 0.02 0.02) = 0.001% QB LYS+ 66 - HN VAL 42 11.35 +/- 0.35 0.024% * 0.2998% (0.84 0.02 0.02) = 0.000% QB LYS+ 102 - HN VAL 42 11.22 +/- 0.73 0.026% * 0.1224% (0.34 0.02 0.02) = 0.000% HG LEU 123 - HN VAL 42 14.44 +/- 0.75 0.006% * 0.3219% (0.90 0.02 0.02) = 0.000% HB3 ASP- 105 - HN VAL 42 10.84 +/- 0.44 0.031% * 0.0554% (0.15 0.02 0.02) = 0.000% HG3 PRO 68 - HN VAL 42 12.62 +/- 1.58 0.019% * 0.0799% (0.22 0.02 0.02) = 0.000% HB ILE 103 - HN VAL 42 11.53 +/- 0.29 0.021% * 0.0710% (0.20 0.02 0.02) = 0.000% QB LYS+ 65 - HN VAL 42 12.97 +/- 0.23 0.010% * 0.0895% (0.25 0.02 0.02) = 0.000% HG2 PRO 93 - HN VAL 42 17.17 +/- 0.52 0.002% * 0.2032% (0.57 0.02 0.02) = 0.000% HB3 PRO 52 - HN VAL 42 20.52 +/- 0.93 0.001% * 0.3219% (0.90 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN VAL 42 21.65 +/- 1.18 0.000% * 0.0629% (0.18 0.02 0.02) = 0.000% Distance limit 4.18 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 = 5.52, residual support = 85.5: O HB VAL 42 - HN VAL 42 2.52 +/- 0.09 96.706% * 97.0590% (0.98 5.52 85.55) = 99.996% kept QB LEU 98 - HN VAL 42 5.50 +/- 0.44 1.055% * 0.2031% (0.57 0.02 0.82) = 0.002% HG LEU 98 - HN VAL 42 5.10 +/- 0.79 1.930% * 0.0486% (0.14 0.02 0.82) = 0.001% HB3 LEU 73 - HN VAL 42 7.13 +/- 0.37 0.203% * 0.3394% (0.95 0.02 2.31) = 0.001% HG3 LYS+ 33 - HN VAL 42 8.94 +/- 0.42 0.051% * 0.3580% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN VAL 42 11.05 +/- 0.67 0.015% * 0.2742% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN VAL 42 11.18 +/- 0.38 0.013% * 0.1107% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN VAL 42 13.62 +/- 0.95 0.004% * 0.3312% (0.92 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN VAL 42 13.16 +/- 2.53 0.010% * 0.0997% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN VAL 42 14.88 +/- 0.73 0.002% * 0.3516% (0.98 0.02 0.02) = 0.000% QB ALA 12 - HN VAL 42 17.44 +/- 1.25 0.001% * 0.2997% (0.84 0.02 0.02) = 0.000% QB ALA 84 - HN VAL 42 14.43 +/- 0.40 0.003% * 0.0710% (0.20 0.02 0.02) = 0.000% HB2 LEU 80 - HN VAL 42 14.22 +/- 0.37 0.003% * 0.0628% (0.18 0.02 0.02) = 0.000% HB3 PRO 93 - HN VAL 42 15.00 +/- 0.54 0.002% * 0.0799% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN VAL 42 20.83 +/- 0.52 0.000% * 0.3112% (0.87 0.02 0.02) = 0.000% Distance limit 3.46 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 = 0.865, residual support = 0.865: QD1 LEU 40 - HN VAL 42 4.13 +/- 0.67 98.044% * 97.0543% (0.98 0.87 0.87) = 99.963% kept QD2 LEU 67 - HN VAL 42 9.33 +/- 1.24 1.863% * 1.8321% (0.80 0.02 0.02) = 0.036% QG1 VAL 108 - HN VAL 42 13.87 +/- 0.32 0.093% * 1.1137% (0.49 0.02 0.02) = 0.001% Distance limit 4.39 A violated in 2 structures by 0.17 A, kept. Peak 1022 (0.75, 8.95, 126.35 ppm): 7 chemical-shift based assignments, quality = 0.852, support = 4.61, residual support = 35.3: QG1 VAL 43 - HN VAL 42 3.75 +/- 0.16 71.102% * 49.9051% (0.90 4.36 40.92) = 73.480% kept QG1 VAL 41 - HN VAL 42 4.44 +/- 0.08 26.030% * 49.1875% (0.73 5.31 19.62) = 26.513% kept QG2 VAL 18 - HN VAL 42 8.95 +/- 0.39 0.402% * 0.2545% (1.00 0.02 0.02) = 0.002% HG LEU 31 - HN VAL 42 7.19 +/- 0.74 1.731% * 0.0505% (0.20 0.02 0.02) = 0.002% QD1 ILE 19 - HN VAL 42 9.16 +/- 0.33 0.346% * 0.1949% (0.76 0.02 0.02) = 0.001% QD2 LEU 104 - HN VAL 42 9.25 +/- 0.22 0.324% * 0.1547% (0.61 0.02 0.02) = 0.001% QG2 THR 46 - HN VAL 42 12.13 +/- 0.42 0.064% * 0.2528% (0.99 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 1023 (0.56, 8.95, 126.35 ppm): 8 chemical-shift based assignments, quality = 0.726, support = 5.8, residual support = 19.6: QG2 VAL 41 - HN VAL 42 2.98 +/- 0.21 88.436% * 98.4756% (0.73 5.80 19.62) = 99.970% kept QD1 LEU 73 - HN VAL 42 4.71 +/- 0.50 6.952% * 0.2097% (0.45 0.02 2.31) = 0.017% QD2 LEU 98 - HN VAL 42 5.24 +/- 0.41 3.479% * 0.2461% (0.53 0.02 0.82) = 0.010% QD2 LEU 63 - HN VAL 42 7.68 +/- 0.84 0.416% * 0.4586% (0.98 0.02 0.02) = 0.002% QD1 LEU 63 - HN VAL 42 7.04 +/- 0.54 0.653% * 0.2097% (0.45 0.02 0.02) = 0.002% QD1 LEU 80 - HN VAL 42 12.27 +/- 1.03 0.023% * 0.2461% (0.53 0.02 0.02) = 0.000% QD2 LEU 80 - HN VAL 42 11.59 +/- 0.70 0.027% * 0.0722% (0.15 0.02 0.02) = 0.000% QD2 LEU 115 - HN VAL 42 13.42 +/- 0.85 0.013% * 0.0819% (0.18 0.02 0.02) = 0.000% Distance limit 3.34 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 = 5.37, residual support = 85.5: QG1 VAL 42 - HN VAL 42 3.69 +/- 0.09 99.978% * 99.2498% (0.87 5.37 85.55) = 100.000% kept QB ALA 47 - HN VAL 42 15.81 +/- 0.18 0.016% * 0.3254% (0.76 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN VAL 42 18.93 +/- 0.82 0.006% * 0.4248% (1.00 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 1025 (0.15, 8.95, 126.35 ppm): 3 chemical-shift based assignments, quality = 0.599, support = 5.27, residual support = 84.2: QG2 VAL 42 - HN VAL 42 3.13 +/- 0.19 79.033% * 93.9719% (0.61 5.33 85.55) = 98.426% kept QG2 VAL 70 - HN VAL 42 3.94 +/- 0.16 20.582% * 5.7674% (0.14 1.47 1.39) = 1.573% kept QG2 VAL 75 - HN VAL 42 7.70 +/- 0.39 0.385% * 0.2607% (0.45 0.02 0.02) = 0.001% Distance limit 3.55 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 = 0.894, support = 3.95, residual support = 69.5: O HB VAL 41 - HN VAL 41 2.91 +/- 0.21 95.107% * 78.2162% (0.90 3.98 70.19) = 98.897% kept HB2 LEU 71 - HN VAL 41 5.10 +/- 0.40 4.245% * 19.4862% (0.61 1.47 4.00) = 1.100% kept QB LYS+ 102 - HN VAL 41 8.07 +/- 1.05 0.341% * 0.3351% (0.76 0.02 0.02) = 0.002% HG12 ILE 103 - HN VAL 41 7.91 +/- 0.47 0.271% * 0.3351% (0.76 0.02 0.02) = 0.001% QB LYS+ 66 - HN VAL 41 12.33 +/- 0.48 0.018% * 0.4346% (0.99 0.02 0.02) = 0.000% HG LEU 123 - HN VAL 41 14.09 +/- 0.93 0.009% * 0.2134% (0.49 0.02 0.02) = 0.000% QB LYS+ 65 - HN VAL 41 15.09 +/- 0.36 0.005% * 0.2836% (0.65 0.02 0.02) = 0.000% HG2 PRO 93 - HN VAL 41 20.12 +/- 0.47 0.001% * 0.4148% (0.95 0.02 0.02) = 0.000% HB3 GLN 17 - HN VAL 41 16.63 +/- 1.03 0.003% * 0.0677% (0.15 0.02 0.02) = 0.000% HB3 PRO 52 - HN VAL 41 23.44 +/- 1.01 0.000% * 0.2134% (0.49 0.02 0.02) = 0.000% Distance limit 3.47 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 = 0.205, support = 0.0198, residual support = 12.9: HG LEU 40 - HN VAL 41 3.48 +/- 0.77 97.855% * 2.1535% (0.18 0.02 13.91) = 92.725% kept HG LEU 73 - HN VAL 41 8.45 +/- 0.51 0.893% * 7.4582% (0.61 0.02 0.02) = 2.932% kept HB3 LEU 67 - HN VAL 41 10.71 +/- 2.06 0.389% * 11.6320% (0.95 0.02 0.02) = 1.989% kept HG2 LYS+ 102 - HN VAL 41 9.63 +/- 1.05 0.478% * 5.9854% (0.49 0.02 0.02) = 1.258% kept HD3 LYS+ 121 - HN VAL 41 12.32 +/- 2.36 0.200% * 4.1944% (0.34 0.02 0.02) = 0.369% HG12 ILE 19 - HN VAL 41 13.79 +/- 0.68 0.041% * 11.0279% (0.90 0.02 0.02) = 0.201% QG LYS+ 66 - HN VAL 41 14.00 +/- 0.61 0.043% * 9.8463% (0.80 0.02 0.02) = 0.186% QB ALA 61 - HN VAL 41 14.91 +/- 0.50 0.028% * 12.2692% (1.00 0.02 0.02) = 0.149% QB ALA 110 - HN VAL 41 17.56 +/- 0.46 0.011% * 11.6320% (0.95 0.02 0.02) = 0.056% HG LEU 80 - HN VAL 41 17.05 +/- 1.00 0.010% * 11.8670% (0.97 0.02 0.02) = 0.055% HB3 LYS+ 74 - HN VAL 41 15.53 +/- 0.38 0.022% * 3.7953% (0.31 0.02 0.02) = 0.037% HB2 LEU 80 - HN VAL 41 17.76 +/- 0.35 0.009% * 5.9854% (0.49 0.02 0.02) = 0.023% HB3 LEU 115 - HN VAL 41 15.84 +/- 0.66 0.021% * 2.1535% (0.18 0.02 0.02) = 0.020% Distance limit 3.56 A violated in 7 structures by 0.31 A, kept. Peak 1028 (1.28, 9.02, 128.16 ppm): 7 chemical-shift based assignments, quality = 0.882, support = 1.48, residual support = 11.1: QB ALA 34 - HN VAL 41 3.63 +/- 0.33 90.922% * 77.4163% (0.90 1.48 11.32) = 97.630% kept QG2 THR 39 - HN VAL 41 5.45 +/- 0.24 8.804% * 19.3870% (0.28 1.20 0.02) = 2.367% kept HG3 LYS+ 38 - HN VAL 41 10.12 +/- 0.53 0.228% * 0.6129% (0.53 0.02 0.02) = 0.002% QG2 ILE 56 - HN VAL 41 15.04 +/- 0.78 0.020% * 0.8459% (0.73 0.02 0.02) = 0.000% QG2 THR 23 - HN VAL 41 18.16 +/- 0.37 0.007% * 1.1546% (0.99 0.02 0.02) = 0.000% QG2 THR 77 - HN VAL 41 15.84 +/- 0.24 0.015% * 0.2594% (0.22 0.02 0.02) = 0.000% QB ALA 91 - HN VAL 41 19.53 +/- 1.26 0.005% * 0.3239% (0.28 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 1029 (0.98, 9.02, 128.16 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 3.65, residual support = 13.9: QD2 LEU 40 - HN VAL 41 2.80 +/- 0.53 98.602% * 97.2329% (0.92 3.65 13.91) = 99.994% kept QD2 LEU 71 - HN VAL 41 7.03 +/- 0.35 0.587% * 0.3737% (0.65 0.02 4.00) = 0.002% QD1 LEU 67 - HN VAL 41 8.68 +/- 1.44 0.294% * 0.5465% (0.95 0.02 0.02) = 0.002% QG2 ILE 103 - HN VAL 41 8.12 +/- 0.29 0.271% * 0.5726% (0.99 0.02 0.02) = 0.002% QD1 ILE 103 - HN VAL 41 8.44 +/- 0.34 0.219% * 0.3039% (0.53 0.02 0.02) = 0.001% QG2 ILE 119 - HN VAL 41 12.57 +/- 0.80 0.016% * 0.1970% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN VAL 41 16.66 +/- 0.57 0.003% * 0.5764% (1.00 0.02 0.02) = 0.000% HB VAL 75 - HN VAL 41 14.30 +/- 0.47 0.008% * 0.1970% (0.34 0.02 0.02) = 0.000% Distance limit 3.37 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 = 4.18, residual support = 70.2: QG1 VAL 41 - HN VAL 41 1.97 +/- 0.15 99.705% * 98.0555% (1.00 4.18 70.19) = 99.999% kept QG1 VAL 43 - HN VAL 41 5.90 +/- 0.16 0.151% * 0.4442% (0.95 0.02 1.84) = 0.001% QD2 LEU 104 - HN VAL 41 6.39 +/- 0.28 0.099% * 0.0929% (0.20 0.02 0.02) = 0.000% QD2 LEU 73 - HN VAL 41 7.80 +/- 0.49 0.029% * 0.2105% (0.45 0.02 0.02) = 0.000% HG LEU 31 - HN VAL 41 9.37 +/- 0.60 0.011% * 0.2848% (0.61 0.02 0.02) = 0.000% QG2 VAL 18 - HN VAL 41 12.17 +/- 0.47 0.002% * 0.3589% (0.76 0.02 0.02) = 0.000% QD1 ILE 19 - HN VAL 41 12.13 +/- 0.34 0.002% * 0.1449% (0.31 0.02 0.02) = 0.000% QG2 THR 46 - HN VAL 41 15.57 +/- 0.42 0.000% * 0.3038% (0.65 0.02 0.02) = 0.000% QD1 ILE 56 - HN VAL 41 14.99 +/- 0.67 0.001% * 0.1045% (0.22 0.02 0.02) = 0.000% Distance limit 3.57 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 = 0.715, support = 3.93, residual support = 68.0: QG2 VAL 41 - HN VAL 41 3.72 +/- 0.10 80.404% * 77.9008% (0.73 4.07 70.19) = 94.570% kept QD2 LEU 98 - HN VAL 41 4.86 +/- 0.36 17.374% * 20.6595% (0.53 1.49 30.66) = 5.419% kept QD2 LEU 63 - HN VAL 41 8.84 +/- 0.93 0.555% * 0.5165% (0.98 0.02 0.02) = 0.004% QD1 LEU 73 - HN VAL 41 7.72 +/- 0.54 1.126% * 0.2362% (0.45 0.02 0.02) = 0.004% QD1 LEU 63 - HN VAL 41 8.92 +/- 0.59 0.476% * 0.2362% (0.45 0.02 0.02) = 0.002% QD1 LEU 80 - HN VAL 41 15.20 +/- 0.96 0.019% * 0.2772% (0.53 0.02 0.02) = 0.000% QD2 LEU 115 - HN VAL 41 14.88 +/- 0.83 0.022% * 0.0923% (0.18 0.02 0.02) = 0.000% QD2 LEU 80 - HN VAL 41 14.47 +/- 0.58 0.024% * 0.0813% (0.15 0.02 0.02) = 0.000% Distance limit 4.12 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 = 2.27, residual support = 2.27: QG2 VAL 70 - HN VAL 41 4.52 +/- 0.34 98.761% * 98.1495% (0.18 2.27 2.27) = 99.976% kept QG2 THR 118 - HN VAL 41 9.42 +/- 0.36 1.239% * 1.8505% (0.38 0.02 0.02) = 0.024% Distance limit 4.73 A violated in 0 structures by 0.06 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 = 1.6, residual support = 33.6: HA VAL 70 - HN LEU 40 3.12 +/- 0.43 98.773% * 91.0611% (0.28 1.60 33.62) = 99.948% kept HB2 SER 37 - HN LEU 40 6.99 +/- 0.46 1.127% * 3.7828% (0.92 0.02 0.02) = 0.047% HA1 GLY 16 - HN LEU 40 11.49 +/- 2.23 0.097% * 4.0167% (0.98 0.02 0.02) = 0.004% HA GLN 116 - HN LEU 40 18.28 +/- 0.50 0.003% * 1.1394% (0.28 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 1034 (3.84, 8.88, 128.13 ppm): 8 chemical-shift based assignments, quality = 0.411, support = 3.99, residual support = 24.1: HB THR 39 - HN LEU 40 3.82 +/- 0.11 95.999% * 95.0669% (0.41 3.99 24.06) = 99.985% kept HB3 SER 37 - HN LEU 40 6.56 +/- 0.17 3.845% * 0.3219% (0.28 0.02 0.02) = 0.014% HA GLN 30 - HN LEU 40 11.70 +/- 0.32 0.118% * 1.0952% (0.95 0.02 0.02) = 0.001% QB SER 13 - HN LEU 40 15.49 +/- 2.12 0.033% * 0.5191% (0.45 0.02 0.02) = 0.000% HB3 SER 82 - HN LEU 40 23.20 +/- 0.49 0.002% * 0.8848% (0.76 0.02 0.02) = 0.000% HB2 CYS 53 - HN LEU 40 24.09 +/- 0.85 0.002% * 0.6555% (0.57 0.02 0.02) = 0.000% HD3 PRO 52 - HN LEU 40 28.31 +/- 0.36 0.001% * 1.1348% (0.98 0.02 0.02) = 0.000% HA ILE 89 - HN LEU 40 23.57 +/- 0.72 0.002% * 0.3219% (0.28 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 1035 (2.99, 8.88, 128.13 ppm): 7 chemical-shift based assignments, quality = 0.566, support = 0.73, residual support = 13.1: QE LYS+ 99 - HN LEU 40 4.17 +/- 0.51 98.271% * 86.0522% (0.57 0.73 13.15) = 99.958% kept HB2 PHE 97 - HN LEU 40 10.50 +/- 0.40 0.474% * 4.0185% (0.97 0.02 0.75) = 0.022% QE LYS+ 38 - HN LEU 40 9.37 +/- 0.45 0.988% * 1.2852% (0.31 0.02 0.02) = 0.015% QE LYS+ 106 - HN LEU 40 15.49 +/- 0.92 0.049% * 2.3574% (0.57 0.02 0.02) = 0.001% HB3 TRP 27 - HN LEU 40 16.79 +/- 0.36 0.028% * 4.0815% (0.98 0.02 0.02) = 0.001% QE LYS+ 102 - HN LEU 40 13.23 +/- 1.03 0.147% * 0.6425% (0.15 0.02 0.02) = 0.001% HB3 PHE 60 - HN LEU 40 15.93 +/- 1.13 0.043% * 1.5628% (0.38 0.02 0.02) = 0.001% Distance limit 4.62 A violated in 0 structures by 0.03 A, kept. Peak 1036 (1.93, 8.88, 128.13 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 5.05, residual support = 99.3: O HB2 LEU 40 - HN LEU 40 2.28 +/- 0.10 99.994% * 98.9080% (0.97 5.05 99.34) = 100.000% kept HB3 MET 96 - HN LEU 40 13.60 +/- 0.29 0.002% * 0.3748% (0.92 0.02 0.02) = 0.000% HB3 GLU- 14 - HN LEU 40 15.69 +/- 1.75 0.001% * 0.2627% (0.65 0.02 0.02) = 0.000% HB VAL 18 - HN LEU 40 13.97 +/- 1.43 0.002% * 0.0904% (0.22 0.02 0.02) = 0.000% HG3 MET 11 - HN LEU 40 21.61 +/- 3.25 0.000% * 0.1821% (0.45 0.02 0.02) = 0.000% HB3 ARG+ 54 - HN LEU 40 27.11 +/- 0.88 0.000% * 0.1821% (0.45 0.02 0.02) = 0.000% Distance limit 3.21 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 = 0.637, support = 5.01, residual support = 99.3: O HB3 LEU 40 - HN LEU 40 2.62 +/- 0.18 93.718% * 37.0448% (0.61 4.97 99.34) = 90.424% kept HG LEU 40 - HN LEU 40 4.36 +/- 0.22 5.956% * 61.7202% (0.92 5.44 99.34) = 9.575% kept HG LEU 67 - HN LEU 40 9.13 +/- 1.44 0.088% * 0.2411% (0.98 0.02 0.02) = 0.001% HB3 LEU 67 - HN LEU 40 8.30 +/- 1.73 0.177% * 0.0380% (0.15 0.02 0.02) = 0.000% HG LEU 73 - HN LEU 40 9.87 +/- 0.41 0.035% * 0.1103% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN LEU 40 12.68 +/- 1.51 0.011% * 0.1393% (0.57 0.02 0.02) = 0.000% QB ALA 120 - HN LEU 40 13.38 +/- 0.54 0.006% * 0.2055% (0.84 0.02 0.02) = 0.000% QG LYS+ 66 - HN LEU 40 12.66 +/- 0.67 0.008% * 0.0684% (0.28 0.02 0.02) = 0.000% HB3 LEU 115 - HN LEU 40 17.48 +/- 0.65 0.001% * 0.2271% (0.92 0.02 0.02) = 0.000% HG LEU 115 - HN LEU 40 19.07 +/- 1.19 0.001% * 0.2055% (0.84 0.02 0.02) = 0.000% Distance limit 3.25 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 = 3.72, residual support = 23.5: QG2 THR 39 - HN LEU 40 2.16 +/- 0.19 98.369% * 39.7477% (0.28 3.77 24.06) = 97.670% kept QB ALA 34 - HN LEU 40 4.43 +/- 0.23 1.603% * 58.1718% (0.90 1.71 0.02) = 2.330% kept HG3 LYS+ 38 - HN LEU 40 8.71 +/- 0.16 0.026% * 0.3989% (0.53 0.02 0.02) = 0.000% QG2 ILE 56 - HN LEU 40 16.70 +/- 0.77 0.001% * 0.5506% (0.73 0.02 0.02) = 0.000% QG2 THR 23 - HN LEU 40 19.59 +/- 0.44 0.000% * 0.7515% (0.99 0.02 0.02) = 0.000% QG2 THR 77 - HN LEU 40 18.53 +/- 0.19 0.000% * 0.1688% (0.22 0.02 0.02) = 0.000% QB ALA 91 - HN LEU 40 22.35 +/- 1.06 0.000% * 0.2108% (0.28 0.02 0.02) = 0.000% Distance limit 3.64 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 = 0.853, support = 1.4, residual support = 29.6: QG1 VAL 70 - HN LEU 40 4.01 +/- 0.80 79.030% * 63.0598% (0.84 1.50 33.62) = 87.947% kept QD1 LEU 71 - HN LEU 40 5.87 +/- 1.07 20.042% * 34.0423% (0.98 0.69 0.12) = 12.040% kept QD1 LEU 123 - HN LEU 40 10.38 +/- 1.38 0.365% * 0.9867% (0.98 0.02 0.02) = 0.006% HB3 LEU 104 - HN LEU 40 10.61 +/- 0.51 0.212% * 0.9292% (0.92 0.02 0.02) = 0.003% QG1 VAL 18 - HN LEU 40 12.05 +/- 1.05 0.120% * 0.7310% (0.73 0.02 0.02) = 0.002% HB3 LEU 63 - HN LEU 40 10.74 +/- 1.10 0.232% * 0.2510% (0.25 0.02 0.02) = 0.001% Distance limit 3.99 A violated in 0 structures by 0.06 A, kept. Peak 1040 (0.97, 8.88, 128.13 ppm): 7 chemical-shift based assignments, quality = 0.548, support = 4.79, residual support = 94.5: QD2 LEU 40 - HN LEU 40 4.03 +/- 0.17 84.266% * 68.8796% (0.53 4.98 99.34) = 95.092% kept QD2 LEU 71 - HN LEU 40 5.80 +/- 0.43 10.219% * 29.1515% (0.98 1.13 0.12) = 4.881% kept QD1 LEU 67 - HN LEU 40 7.22 +/- 1.38 5.113% * 0.2980% (0.57 0.02 0.02) = 0.025% QG2 ILE 103 - HN LEU 40 11.52 +/- 0.36 0.165% * 0.3615% (0.69 0.02 0.02) = 0.001% QD1 ILE 103 - HN LEU 40 12.20 +/- 0.36 0.117% * 0.4858% (0.92 0.02 0.02) = 0.001% QG2 ILE 119 - HN LEU 40 12.30 +/- 0.75 0.110% * 0.4022% (0.76 0.02 0.02) = 0.001% HG3 LYS+ 74 - HN LEU 40 18.05 +/- 0.76 0.011% * 0.4214% (0.80 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.02 A, kept. Peak 1041 (0.20, 8.88, 128.13 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 6.09, residual support = 33.6: QG2 VAL 70 - HN LEU 40 4.02 +/- 0.26 100.000% *100.0000% (0.57 6.09 33.62) = 100.000% kept Distance limit 4.30 A violated in 0 structures by 0.02 A, kept. Peak 1042 (4.11, 7.75, 114.55 ppm): 7 chemical-shift based assignments, quality = 0.237, support = 1.92, residual support = 9.6: HA ALA 34 - HN THR 39 2.63 +/- 0.25 99.327% * 20.4076% (0.22 1.92 9.84) = 97.569% kept HA GLU- 36 - HN THR 39 6.20 +/- 0.07 0.662% * 76.2792% (0.80 2.00 0.02) = 2.430% kept HA ASN 28 - HN THR 39 12.87 +/- 0.27 0.008% * 0.3578% (0.38 0.02 0.02) = 0.000% HA ALA 124 - HN THR 39 15.86 +/- 1.43 0.003% * 0.9201% (0.97 0.02 0.02) = 0.000% HA LEU 115 - HN THR 39 20.87 +/- 0.41 0.000% * 0.3252% (0.34 0.02 0.02) = 0.000% HA LYS+ 81 - HN THR 39 25.47 +/- 0.28 0.000% * 0.8550% (0.90 0.02 0.02) = 0.000% HA ARG+ 54 - HN THR 39 27.91 +/- 1.16 0.000% * 0.8550% (0.90 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 1043 (4.42, 7.75, 114.55 ppm): 8 chemical-shift based assignments, quality = 0.865, support = 2.7, residual support = 6.16: HA SER 37 - HN THR 39 4.14 +/- 0.02 85.530% * 51.8507% (0.90 2.62 3.57) = 87.327% kept HA LEU 40 - HN THR 39 5.60 +/- 0.06 13.960% * 46.0932% (0.65 3.23 24.06) = 12.670% kept HA GLU- 15 - HN THR 39 12.83 +/- 2.06 0.192% * 0.3689% (0.84 0.02 0.02) = 0.001% HA VAL 42 - HN THR 39 10.91 +/- 0.16 0.255% * 0.1507% (0.34 0.02 0.02) = 0.001% HA GLN 17 - HN THR 39 15.93 +/- 1.31 0.031% * 0.3961% (0.90 0.02 0.02) = 0.000% HA SER 13 - HN THR 39 17.03 +/- 2.26 0.026% * 0.3689% (0.84 0.02 0.02) = 0.000% HA THR 46 - HN THR 39 23.27 +/- 0.40 0.003% * 0.4178% (0.95 0.02 0.02) = 0.000% HA PRO 58 - HN THR 39 22.85 +/- 0.75 0.003% * 0.3537% (0.80 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 1044 (3.84, 7.75, 114.55 ppm): 8 chemical-shift based assignments, quality = 0.39, support = 3.47, residual support = 31.7: O HB THR 39 - HN THR 39 2.52 +/- 0.13 68.587% * 68.2980% (0.41 3.70 36.97) = 84.143% kept HB3 SER 37 - HN THR 39 2.90 +/- 0.20 31.389% * 28.1232% (0.28 2.25 3.57) = 15.857% kept HA GLN 30 - HN THR 39 9.77 +/- 0.26 0.021% * 0.8500% (0.95 0.02 0.02) = 0.000% QB SER 13 - HN THR 39 15.30 +/- 2.69 0.002% * 0.4028% (0.45 0.02 0.02) = 0.000% HB3 SER 82 - HN THR 39 22.62 +/- 0.46 0.000% * 0.6867% (0.76 0.02 0.02) = 0.000% HB2 CYS 53 - HN THR 39 26.83 +/- 0.89 0.000% * 0.5087% (0.57 0.02 0.02) = 0.000% HA ILE 89 - HN THR 39 25.10 +/- 0.75 0.000% * 0.2498% (0.28 0.02 0.02) = 0.000% HD3 PRO 52 - HN THR 39 31.17 +/- 0.43 0.000% * 0.8808% (0.98 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 1045 (1.27, 7.75, 114.55 ppm): 7 chemical-shift based assignments, quality = 0.743, support = 3.32, residual support = 23.5: QG2 THR 39 - HN THR 39 3.67 +/- 0.04 50.635% * 20.1608% (0.49 3.61 36.97) = 43.568% kept QB ALA 34 - HN THR 39 3.77 +/- 0.13 43.566% * 22.8805% (1.00 2.00 9.84) = 42.543% kept HG3 LYS+ 38 - HN THR 39 5.33 +/- 0.31 5.771% * 56.3911% (0.76 6.44 23.22) = 13.889% kept HG13 ILE 19 - HN THR 39 13.54 +/- 0.91 0.022% * 0.0454% (0.20 0.02 0.02) = 0.000% QG2 THR 23 - HN THR 39 18.53 +/- 0.40 0.003% * 0.1989% (0.87 0.02 0.02) = 0.000% QG2 ILE 56 - HN THR 39 19.40 +/- 0.85 0.002% * 0.2117% (0.92 0.02 0.02) = 0.000% QB ALA 91 - HN THR 39 23.92 +/- 0.94 0.001% * 0.1116% (0.49 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 1046 (3.79, 7.88, 117.58 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 6.07, residual support = 212.8: O HA LYS+ 38 - HN LYS+ 38 2.21 +/- 0.00 99.712% * 99.2578% (0.80 6.07 212.83) = 99.999% kept HA GLU- 100 - HN LYS+ 38 6.30 +/- 0.91 0.287% * 0.2311% (0.57 0.02 0.02) = 0.001% HA VAL 83 - HN LYS+ 38 20.89 +/- 0.26 0.000% * 0.2147% (0.53 0.02 0.02) = 0.000% HA VAL 24 - HN LYS+ 38 19.07 +/- 0.25 0.000% * 0.1135% (0.28 0.02 0.02) = 0.000% HD2 PRO 58 - HN LYS+ 38 27.69 +/- 0.79 0.000% * 0.1830% (0.45 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 1047 (2.18, 7.88, 117.58 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.63, residual support = 212.8: O HB2 LYS+ 38 - HN LYS+ 38 3.57 +/- 0.05 99.864% * 99.1614% (1.00 5.63 212.83) = 100.000% kept HG3 GLU- 29 - HN LYS+ 38 14.42 +/- 0.70 0.024% * 0.2557% (0.73 0.02 0.02) = 0.000% HB3 GLU- 29 - HN LYS+ 38 13.12 +/- 0.61 0.042% * 0.1201% (0.34 0.02 0.02) = 0.000% HB VAL 70 - HN LYS+ 38 12.54 +/- 0.35 0.054% * 0.0697% (0.20 0.02 0.02) = 0.000% QG GLN 17 - HN LYS+ 38 17.09 +/- 1.75 0.010% * 0.0878% (0.25 0.02 0.02) = 0.000% HB2 GLU- 25 - HN LYS+ 38 19.08 +/- 0.57 0.004% * 0.1201% (0.34 0.02 0.02) = 0.000% HB2 GLN 90 - HN LYS+ 38 30.68 +/- 0.50 0.000% * 0.1853% (0.53 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 1048 (1.89, 7.88, 117.58 ppm): 10 chemical-shift based assignments, quality = 0.897, support = 5.2, residual support = 212.8: O HB3 LYS+ 38 - HN LYS+ 38 3.96 +/- 0.03 95.027% * 97.9178% (0.90 5.20 212.83) = 99.995% kept QB LYS+ 33 - HN LYS+ 38 6.57 +/- 0.41 4.834% * 0.0830% (0.20 0.02 0.02) = 0.004% HB3 GLN 30 - HN LYS+ 38 12.15 +/- 0.30 0.116% * 0.4158% (0.99 0.02 0.02) = 0.001% QB LYS+ 106 - HN LYS+ 38 17.84 +/- 0.46 0.011% * 0.1431% (0.34 0.02 0.02) = 0.000% HG3 MET 11 - HN LYS+ 38 22.23 +/- 4.24 0.007% * 0.0934% (0.22 0.02 0.02) = 0.000% HB3 PRO 58 - HN LYS+ 38 27.31 +/- 0.76 0.001% * 0.3763% (0.90 0.02 0.02) = 0.000% HB2 MET 92 - HN LYS+ 38 28.12 +/- 0.74 0.001% * 0.4158% (0.99 0.02 0.02) = 0.000% HB ILE 56 - HN LYS+ 38 27.11 +/- 0.54 0.001% * 0.3206% (0.76 0.02 0.02) = 0.000% QB LYS+ 81 - HN LYS+ 38 24.89 +/- 0.20 0.002% * 0.1295% (0.31 0.02 0.02) = 0.000% HB3 GLN 90 - HN LYS+ 38 30.67 +/- 0.85 0.000% * 0.1046% (0.25 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 1049 (1.31, 7.88, 117.58 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 5.85, residual support = 212.8: HG2 LYS+ 38 - HN LYS+ 38 2.49 +/- 0.18 99.924% * 98.4011% (0.65 5.85 212.83) = 100.000% kept HG2 LYS+ 99 - HN LYS+ 38 8.85 +/- 0.47 0.055% * 0.2737% (0.53 0.02 0.02) = 0.000% HB2 LEU 31 - HN LYS+ 38 10.47 +/- 0.19 0.020% * 0.1158% (0.22 0.02 0.02) = 0.000% QG2 THR 77 - HN LYS+ 38 20.95 +/- 0.24 0.000% * 0.4922% (0.95 0.02 0.02) = 0.000% QB ALA 88 - HN LYS+ 38 23.00 +/- 0.46 0.000% * 0.4922% (0.95 0.02 0.02) = 0.000% QG2 THR 23 - HN LYS+ 38 18.93 +/- 0.41 0.001% * 0.0803% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN LYS+ 38 29.62 +/- 0.41 0.000% * 0.1447% (0.28 0.02 0.02) = 0.000% Distance limit 3.56 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 = 5.53, residual support = 23.2: HB2 LYS+ 38 - HN THR 39 4.05 +/- 0.02 99.301% * 99.1459% (1.00 5.53 23.22) = 99.999% kept HB VAL 70 - HN THR 39 9.84 +/- 0.37 0.499% * 0.0710% (0.20 0.02 0.02) = 0.000% HG3 GLU- 29 - HN THR 39 14.51 +/- 0.92 0.052% * 0.2604% (0.73 0.02 0.02) = 0.000% HB3 GLU- 29 - HN THR 39 13.19 +/- 0.64 0.087% * 0.1223% (0.34 0.02 0.02) = 0.000% QG GLN 17 - HN THR 39 15.00 +/- 1.66 0.051% * 0.0894% (0.25 0.02 0.02) = 0.000% HB2 GLU- 25 - HN THR 39 19.17 +/- 0.49 0.009% * 0.1223% (0.34 0.02 0.02) = 0.000% HB2 GLN 90 - HN THR 39 29.55 +/- 0.44 0.001% * 0.1887% (0.53 0.02 0.02) = 0.000% Distance limit 4.85 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 = 3.37, residual support = 25.1: O HB3 SER 37 - HN SER 37 2.66 +/- 0.39 94.045% * 79.1213% (0.99 3.41 25.42) = 98.531% kept HB THR 39 - HN SER 37 4.48 +/- 0.16 5.825% * 19.0459% (0.99 0.82 3.57) = 1.469% kept HA GLN 30 - HN SER 37 8.53 +/- 0.26 0.123% * 0.0928% (0.20 0.02 0.02) = 0.000% QB SER 13 - HN SER 37 15.26 +/- 2.96 0.006% * 0.4596% (0.98 0.02 0.02) = 0.000% HB3 SER 82 - HN SER 37 21.90 +/- 0.46 0.000% * 0.3583% (0.76 0.02 0.02) = 0.000% HB THR 118 - HN SER 37 22.14 +/- 0.46 0.000% * 0.3405% (0.73 0.02 0.02) = 0.000% HA ILE 89 - HN SER 37 25.80 +/- 0.71 0.000% * 0.4647% (0.99 0.02 0.02) = 0.000% HD3 PRO 52 - HN SER 37 32.50 +/- 0.55 0.000% * 0.1169% (0.25 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 1052 (2.15, 7.91, 112.05 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.72, residual support = 18.7: QB GLU- 36 - HN SER 37 3.32 +/- 0.21 99.665% * 98.3027% (1.00 3.72 18.66) = 99.999% kept HB3 GLU- 29 - HN SER 37 11.21 +/- 0.69 0.074% * 0.4590% (0.87 0.02 0.02) = 0.000% HG3 GLU- 100 - HN SER 37 9.31 +/- 0.53 0.221% * 0.0927% (0.18 0.02 0.02) = 0.000% HG3 GLU- 29 - HN SER 37 12.62 +/- 0.80 0.039% * 0.2576% (0.49 0.02 0.02) = 0.000% HB3 GLU- 79 - HN SER 37 23.13 +/- 0.61 0.001% * 0.5245% (0.99 0.02 0.02) = 0.000% HB2 GLN 90 - HN SER 37 30.02 +/- 0.40 0.000% * 0.3635% (0.69 0.02 0.02) = 0.000% Distance limit 3.49 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 = 4.16, residual support = 8.54: HG2 LYS+ 38 - HN SER 37 4.57 +/- 0.04 99.207% * 97.0963% (0.38 4.16 8.54) = 99.997% kept HG2 LYS+ 99 - HN SER 37 10.42 +/- 0.49 0.740% * 0.3455% (0.28 0.02 0.02) = 0.003% QG2 THR 77 - HN SER 37 20.22 +/- 0.24 0.013% * 1.2318% (0.99 0.02 0.02) = 0.000% QG2 THR 23 - HN SER 37 17.41 +/- 0.42 0.033% * 0.4239% (0.34 0.02 0.02) = 0.000% QB ALA 88 - HN SER 37 22.80 +/- 0.39 0.006% * 0.9025% (0.73 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.15 A, kept. Peak 1054 (2.93, 7.76, 119.36 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 6.05, residual support = 45.6: HB2 ASN 35 - HN GLU- 36 3.50 +/- 0.09 90.433% * 97.9496% (0.65 6.05 45.64) = 99.953% kept QE LYS+ 33 - HN GLU- 36 5.55 +/- 0.85 9.451% * 0.4340% (0.87 0.02 0.02) = 0.046% HB2 ASN 28 - HN GLU- 36 10.76 +/- 0.24 0.110% * 0.4733% (0.95 0.02 0.02) = 0.001% HB2 ASP- 86 - HN GLU- 36 18.90 +/- 0.27 0.004% * 0.4733% (0.95 0.02 0.02) = 0.000% QE LYS+ 65 - HN GLU- 36 21.29 +/- 1.12 0.002% * 0.4992% (1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HN GLU- 36 26.67 +/- 0.64 0.000% * 0.1707% (0.34 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.01 A, kept. Peak 1055 (2.47, 7.76, 119.36 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 4.84, residual support = 82.8: HG2 GLU- 36 - HN GLU- 36 3.24 +/- 0.44 99.985% * 99.4332% (0.97 4.84 82.78) = 100.000% kept HG3 MET 96 - HN GLU- 36 14.92 +/- 0.67 0.014% * 0.3412% (0.80 0.02 0.02) = 0.000% HB3 ASP- 62 - HN GLU- 36 23.46 +/- 0.82 0.001% * 0.1599% (0.38 0.02 0.02) = 0.000% HG3 GLN 116 - HN GLU- 36 29.54 +/- 0.62 0.000% * 0.0657% (0.15 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.04 A, kept. Peak 1056 (2.14, 7.76, 119.36 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 7.31, residual support = 82.8: O QB GLU- 36 - HN GLU- 36 2.11 +/- 0.06 99.973% * 99.1707% (0.90 7.31 82.78) = 100.000% kept HB3 GLU- 29 - HN GLU- 36 9.65 +/- 0.61 0.012% * 0.1834% (0.61 0.02 0.02) = 0.000% HG3 GLU- 100 - HN GLU- 36 10.06 +/- 0.55 0.009% * 0.1135% (0.38 0.02 0.02) = 0.000% HG3 GLU- 29 - HN GLU- 36 10.92 +/- 0.59 0.006% * 0.0754% (0.25 0.02 0.02) = 0.000% HB3 GLU- 79 - HN GLU- 36 22.00 +/- 0.61 0.000% * 0.2860% (0.95 0.02 0.02) = 0.000% HB VAL 24 - HN GLU- 36 17.68 +/- 0.36 0.000% * 0.0467% (0.15 0.02 0.02) = 0.000% HB2 GLN 90 - HN GLU- 36 28.74 +/- 0.42 0.000% * 0.1243% (0.41 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 1057 (2.29, 7.76, 119.36 ppm): 11 chemical-shift based assignments, quality = 0.647, support = 4.84, residual support = 82.8: HG3 GLU- 36 - HN GLU- 36 3.99 +/- 0.04 99.552% * 97.3143% (0.65 4.84 82.78) = 99.999% kept QG GLU- 15 - HN GLU- 36 12.24 +/- 2.59 0.303% * 0.2789% (0.45 0.02 0.02) = 0.001% QG GLU- 14 - HN GLU- 36 14.64 +/- 2.29 0.070% * 0.1920% (0.31 0.02 0.02) = 0.000% QB MET 11 - HN GLU- 36 20.09 +/- 3.63 0.016% * 0.5579% (0.90 0.02 0.02) = 0.000% HB3 PHE 72 - HN GLU- 36 14.96 +/- 0.52 0.037% * 0.1551% (0.25 0.02 0.02) = 0.000% HB2 ASP- 44 - HN GLU- 36 17.49 +/- 0.32 0.014% * 0.2122% (0.34 0.02 0.02) = 0.000% QG GLU- 114 - HN GLU- 36 23.80 +/- 0.68 0.002% * 0.3522% (0.57 0.02 0.02) = 0.000% HB2 GLU- 79 - HN GLU- 36 23.24 +/- 0.55 0.003% * 0.3028% (0.49 0.02 0.02) = 0.000% HG2 MET 92 - HN GLU- 36 28.83 +/- 0.74 0.001% * 0.4024% (0.65 0.02 0.02) = 0.000% QG GLN 90 - HN GLU- 36 24.88 +/- 1.06 0.002% * 0.1231% (0.20 0.02 0.02) = 0.000% HG2 PRO 52 - HN GLU- 36 30.19 +/- 0.79 0.001% * 0.1089% (0.18 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.07 A, kept. Peak 1058 (3.55, 6.53, 110.12 ppm): 3 chemical-shift based assignments, quality = 0.218, support = 0.02, residual support = 0.02: HA2 GLY 101 - HD22 ASN 35 6.39 +/- 2.39 97.870% * 14.8773% (0.20 0.02 0.02) = 94.138% kept HB2 TRP 27 - HD22 ASN 35 15.25 +/- 0.76 2.068% * 42.5614% (0.57 0.02 0.02) = 5.691% kept HD2 PRO 93 - HD22 ASN 35 26.95 +/- 0.96 0.062% * 42.5614% (0.57 0.02 0.02) = 0.172% Distance limit 4.70 A violated in 11 structures by 1.85 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 3.63 +/- 0.14 99.641% * 97.2765% (0.76 3.59 54.16) = 99.998% kept QE LYS+ 33 - HD22 ASN 35 10.65 +/- 1.03 0.206% * 0.5424% (0.76 0.02 0.63) = 0.001% HB2 ASN 28 - HD22 ASN 35 11.15 +/- 0.62 0.139% * 0.6157% (0.87 0.02 0.02) = 0.001% HB2 ASP- 86 - HD22 ASN 35 16.63 +/- 0.94 0.013% * 0.7035% (0.99 0.02 0.02) = 0.000% QE LYS+ 65 - HD22 ASN 35 24.48 +/- 0.95 0.001% * 0.6850% (0.96 0.02 0.02) = 0.000% HB2 ASP- 78 - HD22 ASN 35 27.30 +/- 0.95 0.001% * 0.1770% (0.25 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 1060 (3.99, 7.37, 110.13 ppm): 10 chemical-shift based assignments, quality = 0.764, support = 1.75, residual support = 7.59: HA GLN 32 - HD21 ASN 35 3.87 +/- 0.45 97.352% * 91.2568% (0.76 1.75 7.59) = 99.971% kept HA LYS+ 33 - HD21 ASN 35 7.57 +/- 0.29 1.901% * 0.9391% (0.69 0.02 0.63) = 0.020% HA GLU- 29 - HD21 ASN 35 8.96 +/- 0.54 0.664% * 1.1419% (0.83 0.02 0.02) = 0.009% HA VAL 70 - HD21 ASN 35 13.56 +/- 0.55 0.060% * 0.5131% (0.38 0.02 0.02) = 0.000% HB2 SER 82 - HD21 ASN 35 18.66 +/- 1.12 0.009% * 1.2620% (0.92 0.02 0.02) = 0.000% HA VAL 18 - HD21 ASN 35 18.47 +/- 0.77 0.009% * 1.1859% (0.87 0.02 0.02) = 0.000% HA ALA 88 - HD21 ASN 35 22.18 +/- 0.72 0.003% * 1.0947% (0.80 0.02 0.02) = 0.000% HA SER 48 - HD21 ASN 35 28.52 +/- 0.98 0.001% * 1.3194% (0.96 0.02 0.02) = 0.000% HA GLN 116 - HD21 ASN 35 26.68 +/- 0.79 0.001% * 0.5131% (0.38 0.02 0.02) = 0.000% HD2 PRO 52 - HD21 ASN 35 30.13 +/- 1.07 0.000% * 0.7740% (0.57 0.02 0.02) = 0.000% Distance limit 4.48 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 2.52 +/- 0.30 99.883% * 96.3161% (0.61 3.59 54.16) = 99.999% kept QE LYS+ 33 - HD21 ASN 35 9.44 +/- 1.13 0.067% * 0.7941% (0.90 0.02 0.63) = 0.001% HB2 ASN 28 - HD21 ASN 35 9.72 +/- 0.54 0.047% * 0.8545% (0.96 0.02 0.02) = 0.000% HB2 ASP- 86 - HD21 ASN 35 16.06 +/- 0.77 0.002% * 0.8174% (0.92 0.02 0.02) = 0.000% QE LYS+ 65 - HD21 ASN 35 23.87 +/- 1.01 0.000% * 0.8855% (1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HD21 ASN 35 26.29 +/- 0.91 0.000% * 0.3323% (0.38 0.02 0.02) = 0.000% Distance limit 4.01 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 = 0.672, support = 3.98, residual support = 38.8: O HA GLN 32 - HN GLN 32 2.74 +/- 0.03 78.105% * 35.9891% (0.65 4.21 42.85) = 89.609% kept HA GLU- 29 - HN GLN 32 3.45 +/- 0.16 20.206% * 11.9301% (0.92 0.98 0.13) = 7.685% kept HA LYS+ 33 - HN GLN 32 5.22 +/- 0.07 1.672% * 50.7775% (0.80 4.80 14.19) = 2.707% kept HA VAL 70 - HN GLN 32 12.68 +/- 0.32 0.008% * 0.1286% (0.49 0.02 0.02) = 0.000% HA VAL 18 - HN GLN 32 14.16 +/- 0.36 0.004% * 0.2500% (0.95 0.02 0.02) = 0.000% HB2 SER 82 - HN GLN 32 14.82 +/- 0.75 0.003% * 0.2590% (0.98 0.02 0.02) = 0.000% HA ALA 88 - HN GLN 32 20.24 +/- 0.41 0.000% * 0.1815% (0.69 0.02 0.02) = 0.000% HA SER 48 - HN GLN 32 23.73 +/- 0.61 0.000% * 0.2370% (0.90 0.02 0.02) = 0.000% HA GLN 116 - HN GLN 32 25.66 +/- 0.67 0.000% * 0.1286% (0.49 0.02 0.02) = 0.000% HD2 PRO 52 - HN GLN 32 26.66 +/- 0.70 0.000% * 0.1185% (0.45 0.02 0.02) = 0.000% Distance limit 3.20 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 = 5.91, residual support = 156.3: O HA LYS+ 33 - HN LYS+ 33 2.80 +/- 0.02 95.829% * 98.1031% (0.87 5.91 156.28) = 99.988% kept HA GLU- 29 - HN LYS+ 33 4.84 +/- 0.26 3.838% * 0.2781% (0.73 0.02 0.02) = 0.011% HB2 SER 37 - HN LYS+ 33 7.83 +/- 0.87 0.286% * 0.1864% (0.49 0.02 0.02) = 0.001% HA VAL 70 - HN LYS+ 33 11.00 +/- 0.37 0.027% * 0.3829% (1.00 0.02 0.02) = 0.000% HA VAL 18 - HN LYS+ 33 13.11 +/- 0.47 0.009% * 0.2630% (0.69 0.02 0.02) = 0.000% HA1 GLY 16 - HN LYS+ 33 15.28 +/- 2.28 0.007% * 0.0758% (0.20 0.02 0.02) = 0.000% HB2 SER 82 - HN LYS+ 33 17.09 +/- 0.72 0.002% * 0.2323% (0.61 0.02 0.02) = 0.000% HA GLN 116 - HN LYS+ 33 25.16 +/- 0.62 0.000% * 0.3829% (1.00 0.02 0.02) = 0.000% HA SER 48 - HN LYS+ 33 24.51 +/- 0.70 0.000% * 0.0955% (0.25 0.02 0.02) = 0.000% Distance limit 3.20 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 = 0.709, support = 2.07, residual support = 9.18: HA THR 26 - HN GLU- 29 3.07 +/- 0.15 64.525% * 39.2337% (0.95 0.97 1.93) = 68.872% kept O HA ASN 28 - HN GLU- 29 3.61 +/- 0.02 23.985% * 37.9115% (0.18 5.08 31.69) = 24.738% kept HA GLU- 25 - HN GLU- 29 4.18 +/- 0.27 11.446% * 20.5221% (0.22 2.16 0.15) = 6.390% kept HA ALA 34 - HN GLU- 29 11.45 +/- 0.18 0.024% * 0.2629% (0.31 0.02 0.02) = 0.000% HA ILE 19 - HN GLU- 29 12.41 +/- 0.50 0.015% * 0.3502% (0.41 0.02 0.02) = 0.000% HA1 GLY 101 - HN GLU- 29 15.73 +/- 2.50 0.005% * 0.4147% (0.49 0.02 0.02) = 0.000% HA CYS 53 - HN GLU- 29 23.26 +/- 0.66 0.000% * 0.5852% (0.69 0.02 0.02) = 0.000% HA GLU- 114 - HN GLU- 29 27.87 +/- 0.51 0.000% * 0.5511% (0.65 0.02 0.02) = 0.000% HA LEU 115 - HN GLU- 29 24.15 +/- 0.45 0.000% * 0.1686% (0.20 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 1065 (2.93, 6.97, 111.81 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 4.43, residual support = 103.9: O HB2 ASN 28 - HD22 ASN 28 3.45 +/- 0.04 99.214% * 98.2189% (0.95 4.43 103.93) = 99.997% kept HB2 ASP- 86 - HD22 ASN 28 8.45 +/- 0.49 0.499% * 0.4435% (0.95 0.02 0.02) = 0.002% QE LYS+ 33 - HD22 ASN 28 10.74 +/- 1.45 0.156% * 0.4067% (0.87 0.02 0.02) = 0.001% HB2 ASN 35 - HD22 ASN 28 10.67 +/- 0.61 0.120% * 0.3033% (0.65 0.02 0.02) = 0.000% HB2 ASP- 78 - HD22 ASN 28 16.19 +/- 0.57 0.010% * 0.1599% (0.34 0.02 0.02) = 0.000% QE LYS+ 65 - HD22 ASN 28 21.36 +/- 1.18 0.002% * 0.4678% (1.00 0.02 0.02) = 0.000% Distance limit 3.83 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 = 4.5, residual support = 161.9: O HG2 GLN 30 - HE21 GLN 30 3.59 +/- 0.38 99.610% * 99.2650% (0.61 4.50 161.89) = 99.998% kept HB3 ASN 28 - HE21 GLN 30 9.52 +/- 1.61 0.377% * 0.6076% (0.84 0.02 8.36) = 0.002% QE LYS+ 121 - HE21 GLN 30 17.94 +/- 2.77 0.012% * 0.1274% (0.18 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.03 A, kept. Peak 1067 (2.72, 6.64, 111.61 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 4.16, residual support = 161.9: O HG2 GLN 30 - HE22 GLN 30 3.35 +/- 0.57 99.510% * 99.2047% (0.61 4.16 161.89) = 99.997% kept HB3 ASN 28 - HE22 GLN 30 9.09 +/- 0.63 0.480% * 0.6575% (0.84 0.02 8.36) = 0.003% QE LYS+ 121 - HE22 GLN 30 17.96 +/- 2.82 0.010% * 0.1379% (0.18 0.02 0.02) = 0.000% Distance limit 4.35 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 = 4.16, residual support = 103.9: O HB3 ASN 28 - HD22 ASN 28 3.03 +/- 0.07 99.427% * 98.8866% (0.90 4.16 103.93) = 99.997% kept HG2 GLN 30 - HD22 ASN 28 7.30 +/- 0.44 0.569% * 0.5292% (1.00 0.02 8.36) = 0.003% QE LYS+ 121 - HD22 ASN 28 19.66 +/- 2.58 0.002% * 0.3851% (0.73 0.02 0.02) = 0.000% HB3 HIS 122 - HD22 ASN 28 19.54 +/- 0.60 0.001% * 0.1991% (0.38 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 1069 (1.07, 6.97, 111.81 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 1.7, residual support = 13.3: QG2 VAL 24 - HD22 ASN 28 3.69 +/- 0.16 99.983% * 97.9771% (0.97 1.70 13.27) = 100.000% kept HG LEU 63 - HD22 ASN 28 19.29 +/- 0.69 0.005% * 1.0376% (0.87 0.02 0.02) = 0.000% QG1 VAL 107 - HD22 ASN 28 16.92 +/- 0.27 0.011% * 0.4490% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 112 - HD22 ASN 28 27.10 +/- 1.16 0.001% * 0.5363% (0.45 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.04 A, kept. Peak 1070 (4.01, 8.29, 121.00 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 6.14, residual support = 89.4: O HA GLU- 29 - HN GLU- 29 2.71 +/- 0.01 99.619% * 97.9086% (0.84 6.14 89.43) = 99.999% kept HA LYS+ 33 - HN GLU- 29 8.90 +/- 0.28 0.082% * 0.3611% (0.95 0.02 0.02) = 0.000% HA GLN 32 - HN GLU- 29 7.30 +/- 0.17 0.267% * 0.0589% (0.15 0.02 0.13) = 0.000% HB2 SER 82 - HN GLU- 29 11.49 +/- 0.52 0.018% * 0.2772% (0.73 0.02 0.02) = 0.000% HA VAL 18 - HN GLU- 29 14.62 +/- 0.38 0.004% * 0.3056% (0.80 0.02 0.02) = 0.000% HA VAL 70 - HN GLU- 29 16.08 +/- 0.29 0.002% * 0.3742% (0.98 0.02 0.02) = 0.000% HB2 SER 37 - HN GLU- 29 14.26 +/- 0.92 0.005% * 0.1433% (0.38 0.02 0.02) = 0.000% HA ALA 88 - HN GLU- 29 18.79 +/- 0.50 0.001% * 0.0668% (0.18 0.02 0.02) = 0.000% HA SER 48 - HN GLU- 29 21.32 +/- 0.70 0.000% * 0.1302% (0.34 0.02 0.02) = 0.000% HA GLN 116 - HN GLU- 29 27.53 +/- 0.61 0.000% * 0.3742% (0.98 0.02 0.02) = 0.000% Distance limit 3.51 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 = 5.7, residual support = 31.7: HB2 ASN 28 - HN GLU- 29 2.62 +/- 0.12 99.713% * 98.6369% (0.97 5.70 31.69) = 99.999% kept QE LYS+ 33 - HN GLU- 29 8.18 +/- 1.72 0.244% * 0.3215% (0.90 0.02 0.02) = 0.001% HB2 ASN 35 - HN GLU- 29 10.05 +/- 0.49 0.033% * 0.2175% (0.61 0.02 0.02) = 0.000% HB2 ASP- 86 - HN GLU- 29 12.62 +/- 0.46 0.008% * 0.3310% (0.92 0.02 0.02) = 0.000% QE LYS+ 65 - HN GLU- 29 21.48 +/- 1.31 0.000% * 0.3585% (1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HN GLU- 29 18.52 +/- 0.78 0.001% * 0.1346% (0.38 0.02 0.02) = 0.000% Distance limit 3.60 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 = 0.695, support = 5.48, residual support = 30.1: HB3 ASN 28 - HN GLU- 29 3.96 +/- 0.08 79.152% * 48.2433% (0.65 5.74 31.69) = 78.113% kept HG2 GLN 30 - HN GLU- 29 5.14 +/- 0.64 20.840% * 51.3426% (0.87 4.55 24.39) = 21.887% kept QE LYS+ 121 - HN GLU- 29 21.54 +/- 2.77 0.004% * 0.2459% (0.95 0.02 0.02) = 0.000% HB3 HIS 122 - HN GLU- 29 20.85 +/- 0.65 0.004% * 0.1681% (0.65 0.02 0.02) = 0.000% Distance limit 3.93 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 = 5.57, residual support = 89.4: HG2 GLU- 29 - HN GLU- 29 3.57 +/- 0.42 94.208% * 97.8230% (0.57 5.57 89.43) = 99.989% kept QG GLN 32 - HN GLU- 29 6.26 +/- 0.96 5.712% * 0.1726% (0.28 0.02 0.13) = 0.011% HB3 ASP- 86 - HN GLU- 29 12.51 +/- 0.59 0.060% * 0.2552% (0.41 0.02 0.02) = 0.000% HB3 PHE 45 - HN GLU- 29 15.53 +/- 0.32 0.017% * 0.6153% (0.99 0.02 0.02) = 0.000% HB VAL 107 - HN GLU- 29 21.15 +/- 0.28 0.003% * 0.5185% (0.84 0.02 0.02) = 0.000% QE LYS+ 112 - HN GLU- 29 25.07 +/- 0.77 0.001% * 0.6153% (0.99 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.10 A, kept. Peak 1075 (4.15, 8.31, 118.54 ppm): 16 chemical-shift based assignments, quality = 0.633, support = 3.72, residual support = 7.2: HA ASN 28 - HN GLN 30 3.92 +/- 0.07 51.397% * 54.4014% (0.45 4.79 8.36) = 64.293% kept HA THR 26 - HN GLN 30 4.19 +/- 0.23 35.515% * 43.7118% (0.97 1.79 5.09) = 35.696% kept HA1 GLY 101 - HN LYS+ 99 5.14 +/- 0.60 12.321% * 0.0278% (0.05 0.02 1.43) = 0.008% HA ALA 34 - HN GLN 30 9.33 +/- 0.24 0.289% * 0.3275% (0.65 0.02 0.24) = 0.002% HA ILE 19 - HN GLN 30 10.17 +/- 0.47 0.180% * 0.0781% (0.15 0.02 14.19) = 0.000% HA1 GLY 101 - HN GLN 30 14.79 +/- 2.54 0.027% * 0.4228% (0.84 0.02 0.02) = 0.000% HA ALA 34 - HN LYS+ 99 9.83 +/- 0.41 0.213% * 0.0215% (0.04 0.02 0.02) = 0.000% HA LEU 115 - HN GLN 30 22.15 +/- 0.50 0.002% * 0.2464% (0.49 0.02 0.02) = 0.000% HA ASN 28 - HN LYS+ 99 14.12 +/- 0.50 0.024% * 0.0149% (0.03 0.02 0.02) = 0.000% HA CYS 53 - HN GLN 30 21.76 +/- 0.68 0.002% * 0.1727% (0.34 0.02 0.02) = 0.000% HA GLU- 114 - HN GLN 30 26.04 +/- 0.58 0.001% * 0.4789% (0.95 0.02 0.02) = 0.000% HA GLU- 114 - HN LYS+ 99 17.13 +/- 0.51 0.008% * 0.0315% (0.06 0.02 0.02) = 0.000% HA LEU 115 - HN LYS+ 99 15.34 +/- 0.30 0.014% * 0.0162% (0.03 0.02 0.02) = 0.000% HA THR 26 - HN LYS+ 99 19.53 +/- 0.43 0.003% * 0.0321% (0.06 0.02 0.02) = 0.000% HA ILE 19 - HN LYS+ 99 19.11 +/- 0.34 0.004% * 0.0051% (0.01 0.02 0.02) = 0.000% HA CYS 53 - HN LYS+ 99 22.23 +/- 0.48 0.002% * 0.0113% (0.02 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 1076 (4.00, 8.31, 118.54 ppm): 22 chemical-shift based assignments, quality = 0.998, support = 6.03, residual support = 24.4: O HA GLU- 29 - HN GLN 30 3.56 +/- 0.02 96.087% * 97.8035% (1.00 6.03 24.39) = 99.993% kept HA LYS+ 33 - HN GLN 30 7.39 +/- 0.23 1.218% * 0.3188% (0.98 0.02 0.13) = 0.004% HA GLN 32 - HN GLN 30 6.73 +/- 0.11 2.098% * 0.1221% (0.38 0.02 1.69) = 0.003% HA VAL 18 - HN GLN 30 12.07 +/- 0.40 0.064% * 0.3224% (0.99 0.02 0.02) = 0.000% HB2 SER 82 - HN GLN 30 12.95 +/- 0.58 0.043% * 0.3139% (0.97 0.02 0.02) = 0.000% HA VAL 70 - HN GLN 30 13.49 +/- 0.33 0.033% * 0.2486% (0.76 0.02 0.02) = 0.000% HA VAL 70 - HN LYS+ 99 9.87 +/- 0.37 0.217% * 0.0163% (0.05 0.02 0.02) = 0.000% HB2 SER 37 - HN GLN 30 12.26 +/- 0.89 0.065% * 0.0502% (0.15 0.02 0.02) = 0.000% HA LYS+ 33 - HN LYS+ 99 13.79 +/- 0.44 0.029% * 0.0209% (0.06 0.02 0.02) = 0.000% HA GLN 32 - HN LYS+ 99 11.97 +/- 0.68 0.070% * 0.0080% (0.02 0.02 0.02) = 0.000% HA SER 48 - HN GLN 30 20.59 +/- 0.73 0.003% * 0.2104% (0.65 0.02 0.02) = 0.000% HA ALA 88 - HN GLN 30 19.32 +/- 0.45 0.004% * 0.1337% (0.41 0.02 0.02) = 0.000% HA GLU- 29 - HN LYS+ 99 16.42 +/- 0.67 0.010% * 0.0213% (0.07 0.02 0.02) = 0.000% HA GLN 116 - HN GLN 30 25.28 +/- 0.63 0.001% * 0.2486% (0.76 0.02 0.02) = 0.000% HA VAL 18 - HN LYS+ 99 16.80 +/- 0.55 0.009% * 0.0212% (0.07 0.02 0.02) = 0.000% HB2 SER 37 - HN LYS+ 99 13.24 +/- 0.60 0.037% * 0.0033% (0.01 0.02 0.02) = 0.000% HA GLN 116 - HN LYS+ 99 18.19 +/- 0.34 0.005% * 0.0163% (0.05 0.02 0.02) = 0.000% HD2 PRO 52 - HN GLN 30 24.42 +/- 0.84 0.001% * 0.0724% (0.22 0.02 0.02) = 0.000% HB2 SER 82 - HN LYS+ 99 21.98 +/- 0.91 0.002% * 0.0206% (0.06 0.02 0.02) = 0.000% HA ALA 88 - HN LYS+ 99 21.31 +/- 0.42 0.002% * 0.0088% (0.03 0.02 0.02) = 0.000% HA SER 48 - HN LYS+ 99 26.95 +/- 0.38 0.001% * 0.0138% (0.04 0.02 0.02) = 0.000% HD2 PRO 52 - HN LYS+ 99 25.76 +/- 0.28 0.001% * 0.0048% (0.01 0.02 0.02) = 0.000% Distance limit 4.02 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 = 6.46, residual support = 161.9: O HA GLN 30 - HN GLN 30 2.82 +/- 0.02 99.853% * 98.6239% (0.92 6.46 161.89) = 100.000% kept HB THR 39 - HN GLN 30 10.69 +/- 0.27 0.034% * 0.1484% (0.45 0.02 0.02) = 0.000% HB3 SER 82 - HN GLN 30 12.32 +/- 0.44 0.015% * 0.2650% (0.80 0.02 0.02) = 0.000% HB3 SER 37 - HN GLN 30 11.33 +/- 0.52 0.025% * 0.1022% (0.31 0.02 0.02) = 0.000% QB SER 13 - HN GLN 30 16.14 +/- 2.39 0.005% * 0.1611% (0.49 0.02 0.02) = 0.000% HB THR 39 - HN LYS+ 99 10.13 +/- 0.30 0.047% * 0.0097% (0.03 0.02 0.02) = 0.000% HA ILE 89 - HN GLN 30 18.87 +/- 0.62 0.001% * 0.1022% (0.31 0.02 0.02) = 0.000% HA GLN 30 - HN LYS+ 99 14.99 +/- 0.57 0.005% * 0.0201% (0.06 0.02 0.02) = 0.000% HB3 SER 37 - HN LYS+ 99 12.59 +/- 0.43 0.013% * 0.0067% (0.02 0.02 0.02) = 0.000% HB2 CYS 53 - HN GLN 30 21.76 +/- 0.97 0.000% * 0.1741% (0.53 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLN 30 26.06 +/- 0.87 0.000% * 0.3194% (0.97 0.02 0.02) = 0.000% HB3 SER 82 - HN LYS+ 99 21.44 +/- 0.70 0.001% * 0.0174% (0.05 0.02 0.02) = 0.000% HA ILE 89 - HN LYS+ 99 19.83 +/- 0.75 0.001% * 0.0067% (0.02 0.02 0.02) = 0.000% QB SER 13 - HN LYS+ 99 22.10 +/- 2.08 0.001% * 0.0106% (0.03 0.02 0.02) = 0.000% HB2 CYS 53 - HN LYS+ 99 23.99 +/- 0.82 0.000% * 0.0114% (0.03 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 99 27.03 +/- 0.31 0.000% * 0.0210% (0.06 0.02 0.02) = 0.000% Distance limit 3.55 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 = 0.996, support = 7.35, residual support = 159.8: HG2 GLN 30 - HN GLN 30 2.92 +/- 0.57 95.972% * 71.7817% (1.00 7.40 161.89) = 98.622% kept HB3 ASN 28 - HN GLN 30 5.45 +/- 0.09 3.443% * 27.9660% (0.90 3.21 8.36) = 1.378% kept QE LYS+ 121 - HN LYS+ 99 9.32 +/- 2.43 0.422% * 0.0093% (0.05 0.02 0.02) = 0.000% HB3 HIS 122 - HN LYS+ 99 9.52 +/- 0.86 0.147% * 0.0048% (0.02 0.02 0.02) = 0.000% QE LYS+ 121 - HN GLN 30 19.75 +/- 2.82 0.002% * 0.1411% (0.73 0.02 0.02) = 0.000% HB3 HIS 122 - HN GLN 30 18.50 +/- 0.70 0.002% * 0.0729% (0.38 0.02 0.02) = 0.000% HB3 ASN 28 - HN LYS+ 99 15.10 +/- 0.61 0.008% * 0.0114% (0.06 0.02 0.02) = 0.000% HG2 GLN 30 - HN LYS+ 99 16.66 +/- 0.54 0.004% * 0.0127% (0.07 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.09 A, kept. Peak 1079 (1.87, 8.31, 118.54 ppm): 26 chemical-shift based assignments, quality = 0.687, support = 6.89, residual support = 161.9: O HB3 GLN 30 - HN GLN 30 2.46 +/- 0.27 97.892% * 96.4290% (0.69 6.89 161.89) = 99.995% kept QB LYS+ 33 - HN GLN 30 5.44 +/- 0.58 1.498% * 0.2961% (0.73 0.02 0.13) = 0.005% HB ILE 103 - HN LYS+ 99 6.27 +/- 0.21 0.449% * 0.0141% (0.03 0.02 0.02) = 0.000% HB3 ASP- 105 - HN LYS+ 99 8.59 +/- 0.28 0.063% * 0.0162% (0.04 0.02 0.02) = 0.000% QB LYS+ 106 - HN LYS+ 99 9.51 +/- 0.40 0.040% * 0.0240% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LYS+ 99 9.52 +/- 0.44 0.034% * 0.0232% (0.06 0.02 0.02) = 0.000% QB LYS+ 81 - HN GLN 30 15.14 +/- 0.32 0.002% * 0.3537% (0.87 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN GLN 30 15.67 +/- 0.18 0.002% * 0.3537% (0.87 0.02 0.02) = 0.000% QB LYS+ 106 - HN GLN 30 16.42 +/- 0.67 0.001% * 0.3656% (0.90 0.02 0.02) = 0.000% HB ILE 103 - HN GLN 30 17.72 +/- 0.66 0.001% * 0.2145% (0.53 0.02 0.02) = 0.000% QB LYS+ 33 - HN LYS+ 99 12.37 +/- 0.58 0.007% * 0.0195% (0.05 0.02 0.02) = 0.000% HB3 ASP- 105 - HN GLN 30 19.96 +/- 0.53 0.000% * 0.2473% (0.61 0.02 0.02) = 0.000% HG3 PRO 68 - HN GLN 30 19.41 +/- 0.67 0.000% * 0.1984% (0.49 0.02 0.02) = 0.000% HB ILE 56 - HN GLN 30 22.41 +/- 0.80 0.000% * 0.3935% (0.97 0.02 0.02) = 0.000% HB3 GLN 90 - HN GLN 30 22.00 +/- 0.74 0.000% * 0.3265% (0.80 0.02 0.02) = 0.000% HB2 MET 92 - HN GLN 30 21.48 +/- 1.10 0.000% * 0.2145% (0.53 0.02 0.02) = 0.000% HB3 GLN 30 - HN LYS+ 99 14.37 +/- 0.62 0.003% * 0.0184% (0.05 0.02 0.02) = 0.000% HG3 PRO 68 - HN LYS+ 99 15.85 +/- 2.15 0.002% * 0.0130% (0.03 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN GLN 30 25.26 +/- 1.65 0.000% * 0.2308% (0.57 0.02 0.02) = 0.000% HB3 PRO 58 - HN GLN 30 24.38 +/- 0.97 0.000% * 0.1391% (0.34 0.02 0.02) = 0.000% HB ILE 56 - HN LYS+ 99 20.72 +/- 0.61 0.000% * 0.0259% (0.06 0.02 0.02) = 0.000% QB LYS+ 81 - HN LYS+ 99 22.53 +/- 0.39 0.000% * 0.0232% (0.06 0.02 0.02) = 0.000% HB2 MET 92 - HN LYS+ 99 21.15 +/- 0.67 0.000% * 0.0141% (0.03 0.02 0.02) = 0.000% HB3 GLN 90 - HN LYS+ 99 24.85 +/- 0.86 0.000% * 0.0214% (0.05 0.02 0.02) = 0.000% HB3 PRO 58 - HN LYS+ 99 22.83 +/- 0.67 0.000% * 0.0091% (0.02 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LYS+ 99 27.40 +/- 0.94 0.000% * 0.0152% (0.04 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.01 A, kept. Peak 1080 (0.79, 8.31, 118.54 ppm): 10 chemical-shift based assignments, quality = 0.804, support = 5.77, residual support = 49.7: HG LEU 31 - HN GLN 30 4.47 +/- 0.36 33.905% * 88.2735% (0.80 5.91 50.91) = 97.319% kept QD2 LEU 73 - HN GLN 30 5.88 +/- 0.55 7.481% * 10.9634% (0.92 0.64 4.99) = 2.667% kept QG1 VAL 41 - HN LYS+ 99 4.07 +/- 0.39 57.472% * 0.0061% (0.02 0.02 0.02) = 0.011% QG1 VAL 41 - HN GLN 30 8.81 +/- 0.22 0.565% * 0.0930% (0.25 0.02 0.02) = 0.002% HG3 LYS+ 121 - HN LYS+ 99 9.97 +/- 0.81 0.327% * 0.0139% (0.04 0.02 0.02) = 0.000% QD2 LEU 73 - HN LYS+ 99 11.26 +/- 0.79 0.132% * 0.0226% (0.06 0.02 0.02) = 0.000% QD1 ILE 56 - HN GLN 30 18.73 +/- 0.46 0.006% * 0.3722% (1.00 0.02 0.02) = 0.000% HG LEU 31 - HN LYS+ 99 12.04 +/- 0.79 0.094% * 0.0196% (0.05 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN GLN 30 22.24 +/- 0.86 0.002% * 0.2112% (0.57 0.02 0.02) = 0.000% QD1 ILE 56 - HN LYS+ 99 15.91 +/- 0.50 0.016% * 0.0245% (0.07 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 2 structures by 0.21 A, kept. Peak 1081 (1.49, 8.31, 118.54 ppm): 16 chemical-shift based assignments, quality = 0.726, support = 2.0, residual support = 5.09: QG2 THR 26 - HN GLN 30 4.14 +/- 0.08 92.516% * 94.2903% (0.73 2.00 5.09) = 99.992% kept HB3 LEU 40 - HN LYS+ 99 7.09 +/- 1.10 6.785% * 0.0619% (0.05 0.02 13.15) = 0.005% HB2 LYS+ 74 - HN GLN 30 12.02 +/- 0.36 0.158% * 1.2283% (0.95 0.02 0.02) = 0.002% HB3 LEU 40 - HN GLN 30 14.22 +/- 0.68 0.061% * 0.9429% (0.73 0.02 0.02) = 0.001% HD2 LYS+ 121 - HN LYS+ 99 11.45 +/- 1.52 0.297% * 0.0483% (0.04 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN GLN 30 19.60 +/- 1.44 0.009% * 0.8400% (0.65 0.02 0.02) = 0.000% QB ALA 120 - HN LYS+ 99 13.38 +/- 0.38 0.084% * 0.0415% (0.03 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN GLN 30 22.28 +/- 1.89 0.004% * 0.7352% (0.57 0.02 0.02) = 0.000% QB ALA 120 - HN GLN 30 21.89 +/- 0.53 0.004% * 0.6320% (0.49 0.02 0.02) = 0.000% QD LYS+ 66 - HN GLN 30 20.88 +/- 0.62 0.006% * 0.2891% (0.22 0.02 0.02) = 0.000% HG LEU 115 - HN GLN 30 24.12 +/- 1.17 0.003% * 0.6320% (0.49 0.02 0.02) = 0.000% QG2 THR 26 - HN LYS+ 99 16.62 +/- 0.36 0.022% * 0.0619% (0.05 0.02 0.02) = 0.000% HB2 LYS+ 74 - HN LYS+ 99 18.40 +/- 0.53 0.012% * 0.0807% (0.06 0.02 0.02) = 0.000% HG LEU 115 - HN LYS+ 99 18.49 +/- 0.66 0.012% * 0.0415% (0.03 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN LYS+ 99 20.38 +/- 0.84 0.007% * 0.0552% (0.04 0.02 0.02) = 0.000% QD LYS+ 66 - HN LYS+ 99 17.11 +/- 0.63 0.019% * 0.0190% (0.01 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.11 A, kept. Peak 1082 (2.06, 8.31, 118.54 ppm): 22 chemical-shift based assignments, quality = 0.308, support = 6.48, residual support = 161.9: O HB2 GLN 30 - HN GLN 30 3.46 +/- 0.32 33.607% * 69.4758% (0.41 6.66 161.89) = 56.149% kept HG3 GLN 30 - HN GLN 30 3.00 +/- 0.67 65.693% * 27.7570% (0.18 6.24 161.89) = 43.850% kept HB3 GLU- 100 - HN LYS+ 99 6.65 +/- 0.15 0.660% * 0.0114% (0.02 0.02 40.41) = 0.000% HB2 GLU- 14 - HN GLN 30 13.84 +/- 2.40 0.014% * 0.2671% (0.53 0.02 0.02) = 0.000% HB3 GLU- 100 - HN GLN 30 16.04 +/- 0.98 0.003% * 0.1731% (0.34 0.02 0.02) = 0.000% HB2 PRO 93 - HN GLN 30 19.62 +/- 0.74 0.001% * 0.4899% (0.97 0.02 0.02) = 0.000% HG2 MET 11 - HN GLN 30 22.76 +/- 3.50 0.001% * 0.2874% (0.57 0.02 0.02) = 0.000% HB VAL 108 - HN GLN 30 20.85 +/- 0.96 0.001% * 0.3284% (0.65 0.02 0.02) = 0.000% HB2 GLN 30 - HN LYS+ 99 14.22 +/- 0.62 0.007% * 0.0137% (0.03 0.02 0.02) = 0.000% HB VAL 108 - HN LYS+ 99 15.68 +/- 0.26 0.004% * 0.0216% (0.04 0.02 0.02) = 0.000% HB ILE 119 - HN GLN 30 23.62 +/- 0.58 0.000% * 0.2087% (0.41 0.02 0.02) = 0.000% HG2 PRO 58 - HN GLN 30 24.18 +/- 0.94 0.000% * 0.2276% (0.45 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN GLN 30 26.52 +/- 1.13 0.000% * 0.3686% (0.73 0.02 0.02) = 0.000% HG3 PRO 52 - HN GLN 30 25.22 +/- 1.34 0.000% * 0.2276% (0.45 0.02 0.02) = 0.000% HB ILE 119 - HN LYS+ 99 16.16 +/- 0.26 0.003% * 0.0137% (0.03 0.02 0.02) = 0.000% HB2 PRO 93 - HN LYS+ 99 20.36 +/- 0.19 0.001% * 0.0322% (0.06 0.02 0.02) = 0.000% HG3 GLN 30 - HN LYS+ 99 16.60 +/- 0.62 0.003% * 0.0058% (0.01 0.02 0.02) = 0.000% HB2 GLU- 14 - HN LYS+ 99 22.37 +/- 2.05 0.000% * 0.0175% (0.03 0.02 0.02) = 0.000% HG2 PRO 58 - HN LYS+ 99 21.64 +/- 0.71 0.001% * 0.0150% (0.03 0.02 0.02) = 0.000% HG3 PRO 52 - HN LYS+ 99 25.16 +/- 0.77 0.000% * 0.0150% (0.03 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN LYS+ 99 27.62 +/- 0.81 0.000% * 0.0242% (0.05 0.02 0.02) = 0.000% HG2 MET 11 - HN LYS+ 99 29.15 +/- 3.20 0.000% * 0.0189% (0.04 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 1083 (2.16, 8.31, 118.54 ppm): 12 chemical-shift based assignments, quality = 0.934, support = 5.19, residual support = 24.4: HB3 GLU- 29 - HN GLN 30 3.69 +/- 0.23 62.777% * 42.3012% (0.90 4.71 24.39) = 55.916% kept HG3 GLU- 29 - HN GLN 30 4.21 +/- 1.01 36.671% * 57.0910% (0.98 5.81 24.39) = 44.083% kept QB GLU- 36 - HN GLN 30 8.54 +/- 0.27 0.382% * 0.1215% (0.61 0.02 0.02) = 0.001% HB3 GLU- 79 - HN GLN 30 13.23 +/- 0.72 0.031% * 0.1054% (0.53 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLN 30 15.51 +/- 0.14 0.010% * 0.1215% (0.61 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN LYS+ 99 10.87 +/- 0.42 0.087% * 0.0080% (0.04 0.02 0.02) = 0.000% HB2 GLN 90 - HN GLN 30 21.92 +/- 0.59 0.001% * 0.1986% (0.99 0.02 0.02) = 0.000% QB GLU- 36 - HN LYS+ 99 12.93 +/- 0.42 0.032% * 0.0080% (0.04 0.02 0.02) = 0.000% HB3 GLU- 29 - HN LYS+ 99 18.21 +/- 0.67 0.004% * 0.0118% (0.06 0.02 0.02) = 0.000% HG3 GLU- 29 - HN LYS+ 99 18.81 +/- 0.72 0.003% * 0.0129% (0.06 0.02 0.02) = 0.000% HB2 GLN 90 - HN LYS+ 99 24.95 +/- 0.50 0.001% * 0.0130% (0.07 0.02 0.02) = 0.000% HB3 GLU- 79 - HN LYS+ 99 23.45 +/- 0.61 0.001% * 0.0069% (0.03 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.13 A, kept. Peak 1084 (2.24, 8.29, 121.00 ppm): 8 chemical-shift based assignments, quality = 0.764, support = 5.75, residual support = 89.4: O HB2 GLU- 29 - HN GLU- 29 2.44 +/- 0.43 99.989% * 98.0462% (0.76 5.75 89.43) = 100.000% kept HB3 ASP- 76 - HN GLU- 29 14.75 +/- 0.67 0.003% * 0.3871% (0.87 0.02 0.02) = 0.000% HB2 MET 96 - HN GLU- 29 13.83 +/- 0.31 0.005% * 0.1522% (0.34 0.02 0.02) = 0.000% HG2 GLU- 100 - HN GLU- 29 17.72 +/- 1.30 0.001% * 0.3573% (0.80 0.02 0.02) = 0.000% HB2 ASP- 105 - HN GLU- 29 22.30 +/- 0.33 0.000% * 0.4423% (0.99 0.02 0.02) = 0.000% HG3 MET 92 - HN GLU- 29 23.90 +/- 1.36 0.000% * 0.3871% (0.87 0.02 0.02) = 0.000% QG GLN 90 - HN GLU- 29 18.69 +/- 1.36 0.001% * 0.0604% (0.14 0.02 0.02) = 0.000% HG12 ILE 119 - HN GLU- 29 24.06 +/- 1.04 0.000% * 0.1675% (0.38 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.03 A, kept. Peak 1085 (2.17, 8.29, 121.00 ppm): 7 chemical-shift based assignments, quality = 0.884, support = 6.3, residual support = 89.4: HG3 GLU- 29 - HN GLU- 29 2.89 +/- 0.29 63.026% * 62.2672% (0.97 6.47 89.43) = 74.604% kept O HB3 GLU- 29 - HN GLU- 29 3.19 +/- 0.58 35.870% * 37.2429% (0.65 5.78 89.43) = 25.396% kept HB2 GLU- 25 - HN GLU- 29 5.53 +/- 0.40 1.052% * 0.0270% (0.14 0.02 0.15) = 0.001% QB GLU- 36 - HN GLU- 29 9.43 +/- 0.31 0.044% * 0.0680% (0.34 0.02 0.02) = 0.000% HB3 GLU- 79 - HN GLU- 29 13.23 +/- 0.77 0.006% * 0.0554% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLU- 29 17.24 +/- 0.14 0.001% * 0.1729% (0.87 0.02 0.02) = 0.000% HB2 GLN 90 - HN GLU- 29 21.74 +/- 0.69 0.000% * 0.1665% (0.84 0.02 0.02) = 0.000% Distance limit 3.10 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 = 0.865, support = 3.83, residual support = 161.9: HB2 GLN 30 - HE21 GLN 30 3.18 +/- 0.60 69.093% * 45.5655% (0.80 3.92 161.89) = 66.255% kept O HG3 GLN 30 - HE21 GLN 30 3.68 +/- 0.53 30.374% * 52.7896% (0.99 3.66 161.89) = 33.744% kept QB GLU- 15 - HE21 GLN 30 9.99 +/- 1.95 0.390% * 0.1415% (0.49 0.02 0.02) = 0.001% HB2 GLN 17 - HE21 GLN 30 10.86 +/- 1.15 0.074% * 0.1415% (0.49 0.02 0.02) = 0.000% HB3 GLU- 25 - HE21 GLN 30 11.52 +/- 1.27 0.046% * 0.0897% (0.31 0.02 0.02) = 0.000% HB3 PRO 68 - HE21 GLN 30 15.88 +/- 2.53 0.012% * 0.2521% (0.87 0.02 0.02) = 0.000% HB3 GLU- 100 - HE21 GLN 30 16.92 +/- 1.28 0.004% * 0.2521% (0.87 0.02 0.02) = 0.000% HB ILE 119 - HE21 GLN 30 20.37 +/- 0.89 0.001% * 0.2327% (0.80 0.02 0.02) = 0.000% HB2 PRO 93 - HE21 GLN 30 16.87 +/- 1.58 0.004% * 0.0647% (0.22 0.02 0.02) = 0.000% HB VAL 108 - HE21 GLN 30 19.35 +/- 1.40 0.002% * 0.1646% (0.57 0.02 0.02) = 0.000% HB2 ARG+ 54 - HE21 GLN 30 23.01 +/- 1.61 0.001% * 0.1415% (0.49 0.02 0.02) = 0.000% HB2 LYS+ 111 - HE21 GLN 30 24.29 +/- 0.98 0.000% * 0.1646% (0.57 0.02 0.02) = 0.000% Distance limit 4.22 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 = 0.291, support = 1.86, residual support = 14.2: QG2 ILE 19 - HE21 GLN 30 2.72 +/- 0.65 78.247% * 21.6659% (0.18 1.50 14.19) = 50.825% kept QD1 ILE 19 - HE21 GLN 30 3.68 +/- 0.74 21.677% * 75.6664% (0.41 2.23 14.19) = 49.173% kept QD1 LEU 98 - HE21 GLN 30 11.07 +/- 1.04 0.036% * 1.4793% (0.90 0.02 0.02) = 0.002% QG2 THR 46 - HE21 GLN 30 10.73 +/- 1.45 0.036% * 0.2545% (0.15 0.02 0.02) = 0.000% QD2 LEU 104 - HE21 GLN 30 15.52 +/- 0.55 0.004% * 0.9339% (0.57 0.02 0.02) = 0.000% Distance limit 4.48 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 = 0.234, support = 2.17, residual support = 14.2: QG2 ILE 19 - HE22 GLN 30 2.74 +/- 0.47 88.170% * 27.9432% (0.18 2.13 14.19) = 75.063% kept QD1 ILE 19 - HE22 GLN 30 3.98 +/- 0.30 11.752% * 69.6393% (0.41 2.27 14.19) = 24.935% kept QD1 LEU 98 - HE22 GLN 30 10.88 +/- 0.84 0.031% * 1.3406% (0.90 0.02 0.02) = 0.001% QG2 THR 46 - HE22 GLN 30 10.30 +/- 1.29 0.042% * 0.2306% (0.15 0.02 0.02) = 0.000% QD2 LEU 104 - HE22 GLN 30 15.51 +/- 0.80 0.004% * 0.8463% (0.57 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 1089 (3.61, 8.06, 119.69 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 5.91, residual support = 44.7: O HA LEU 31 - HN GLN 32 3.59 +/- 0.02 99.993% * 99.9386% (0.97 5.91 44.75) = 100.000% kept HA THR 77 - HN GLN 32 17.58 +/- 0.31 0.007% * 0.0614% (0.18 0.02 0.02) = 0.000% Distance limit 4.07 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 = 4.48, residual support = 42.9: QG GLN 32 - HN GLN 32 3.45 +/- 0.65 99.922% * 98.9226% (0.99 4.48 42.85) = 100.000% kept QG GLU- 79 - HN GLN 32 15.08 +/- 0.51 0.020% * 0.3564% (0.80 0.02 0.02) = 0.000% HB2 GLU- 100 - HN GLN 32 13.56 +/- 0.72 0.040% * 0.0991% (0.22 0.02 0.02) = 0.000% HB3 PHE 45 - HN GLN 32 16.59 +/- 0.34 0.011% * 0.1237% (0.28 0.02 0.02) = 0.000% HB VAL 107 - HN GLN 32 19.73 +/- 0.46 0.004% * 0.3057% (0.69 0.02 0.02) = 0.000% QE LYS+ 112 - HN GLN 32 24.31 +/- 0.78 0.001% * 0.1237% (0.28 0.02 0.02) = 0.000% HB2 GLN 116 - HN GLN 32 27.72 +/- 0.60 0.001% * 0.0687% (0.15 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.10 A, kept. Peak 1091 (2.12, 8.06, 119.69 ppm): 5 chemical-shift based assignments, quality = 0.897, support = 4.27, residual support = 42.9: O QB GLN 32 - HN GLN 32 2.16 +/- 0.13 99.993% * 98.5766% (0.90 4.27 42.85) = 100.000% kept HB VAL 24 - HN GLN 32 11.83 +/- 0.40 0.004% * 0.4866% (0.95 0.02 0.02) = 0.000% HG3 GLU- 100 - HN GLN 32 13.44 +/- 0.56 0.002% * 0.5042% (0.98 0.02 0.02) = 0.000% HB2 PRO 68 - HN GLN 32 18.78 +/- 0.80 0.000% * 0.3533% (0.69 0.02 0.02) = 0.000% HB3 GLU- 79 - HN GLN 32 16.63 +/- 0.71 0.001% * 0.0794% (0.15 0.02 0.02) = 0.000% Distance limit 2.92 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 = 0.713, support = 3.13, residual support = 6.07: HB3 GLN 30 - HN GLN 32 5.13 +/- 0.18 36.528% * 74.1987% (0.99 2.62 1.69) = 64.953% kept QB LYS+ 33 - HN GLN 32 4.66 +/- 0.34 63.219% * 23.1311% (0.20 4.09 14.19) = 35.044% kept HB3 LYS+ 38 - HN GLN 32 12.54 +/- 0.18 0.167% * 0.5127% (0.90 0.02 0.02) = 0.002% QB LYS+ 106 - HN GLN 32 15.99 +/- 0.74 0.041% * 0.1950% (0.34 0.02 0.02) = 0.000% QB LYS+ 81 - HN GLN 32 17.31 +/- 0.25 0.024% * 0.1764% (0.31 0.02 0.02) = 0.000% HB2 MET 92 - HN GLN 32 22.96 +/- 1.18 0.005% * 0.5666% (0.99 0.02 0.02) = 0.000% HB ILE 56 - HN GLN 32 24.00 +/- 0.82 0.003% * 0.4369% (0.76 0.02 0.02) = 0.000% HB3 PRO 58 - HN GLN 32 26.04 +/- 0.98 0.002% * 0.5127% (0.90 0.02 0.02) = 0.000% HG3 MET 11 - HN GLN 32 23.87 +/- 3.81 0.006% * 0.1273% (0.22 0.02 0.02) = 0.000% HB3 GLN 90 - HN GLN 32 23.78 +/- 0.77 0.004% * 0.1425% (0.25 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.08 A, kept. Peak 1093 (1.34, 8.06, 119.69 ppm): 12 chemical-shift based assignments, quality = 0.98, support = 5.91, residual support = 44.7: HB2 LEU 31 - HN GLN 32 2.77 +/- 0.15 99.914% * 97.3628% (0.98 5.91 44.75) = 100.000% kept HG LEU 98 - HN GLN 32 10.57 +/- 0.60 0.036% * 0.2176% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN GLN 32 11.19 +/- 0.29 0.025% * 0.2040% (0.61 0.02 0.02) = 0.000% HB3 LEU 80 - HN GLN 32 13.81 +/- 0.31 0.007% * 0.3356% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN GLN 32 14.18 +/- 0.69 0.006% * 0.2443% (0.73 0.02 0.02) = 0.000% HB3 ASP- 44 - HN GLN 32 15.58 +/- 0.50 0.003% * 0.3017% (0.90 0.02 0.02) = 0.000% QB ALA 84 - HN GLN 32 15.14 +/- 0.24 0.004% * 0.1770% (0.53 0.02 0.02) = 0.000% HB2 LEU 63 - HN GLN 32 18.02 +/- 1.04 0.001% * 0.3246% (0.97 0.02 0.02) = 0.000% QB ALA 124 - HN GLN 32 19.82 +/- 1.17 0.001% * 0.2571% (0.76 0.02 0.02) = 0.000% QB ALA 88 - HN GLN 32 17.76 +/- 0.36 0.002% * 0.0935% (0.28 0.02 0.02) = 0.000% HB3 PRO 93 - HN GLN 32 21.59 +/- 0.61 0.000% * 0.1637% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN GLN 32 27.43 +/- 0.58 0.000% * 0.3182% (0.95 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 1094 (1.12, 8.06, 119.69 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 5.91, residual support = 44.7: HB3 LEU 31 - HN GLN 32 3.79 +/- 0.09 99.692% * 98.9094% (0.98 5.91 44.75) = 99.999% kept QG1 VAL 24 - HN GLN 32 10.50 +/- 0.43 0.226% * 0.1935% (0.57 0.02 0.02) = 0.000% QB ALA 20 - HN GLN 32 12.87 +/- 0.19 0.066% * 0.1798% (0.53 0.02 0.02) = 0.000% HG13 ILE 119 - HN GLN 32 21.95 +/- 0.74 0.003% * 0.3298% (0.97 0.02 0.02) = 0.000% QG1 VAL 107 - HN GLN 32 17.70 +/- 0.36 0.010% * 0.0852% (0.25 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN GLN 32 21.48 +/- 1.18 0.003% * 0.0676% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN GLN 32 28.92 +/- 1.21 0.001% * 0.2347% (0.69 0.02 0.02) = 0.000% Distance limit 3.88 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 = 4.84, residual support = 14.2: QG GLN 32 - HN LYS+ 33 3.79 +/- 0.45 99.961% * 98.7764% (0.84 4.84 14.19) = 100.000% kept QG GLU- 79 - HN LYS+ 33 16.15 +/- 0.46 0.020% * 0.2574% (0.53 0.02 0.02) = 0.000% HB3 PHE 45 - HN LYS+ 33 17.79 +/- 0.30 0.011% * 0.2574% (0.53 0.02 0.02) = 0.000% HB VAL 107 - HN LYS+ 33 19.99 +/- 0.37 0.006% * 0.4515% (0.92 0.02 0.02) = 0.000% QE LYS+ 112 - HN LYS+ 33 24.04 +/- 0.73 0.002% * 0.2574% (0.53 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.04 A, kept. Peak 1097 (2.11, 7.95, 120.58 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.45, residual support = 14.2: QB GLN 32 - HN LYS+ 33 3.01 +/- 0.11 99.946% * 98.5527% (1.00 4.45 14.19) = 100.000% kept HG3 GLU- 100 - HN LYS+ 33 12.63 +/- 0.52 0.019% * 0.3550% (0.80 0.02 0.02) = 0.000% HB VAL 24 - HN LYS+ 33 13.93 +/- 0.27 0.010% * 0.4394% (0.99 0.02 0.02) = 0.000% HB2 PRO 68 - HN LYS+ 33 16.70 +/- 0.95 0.004% * 0.4092% (0.92 0.02 0.02) = 0.000% HB2 GLU- 14 - HN LYS+ 33 13.81 +/- 2.37 0.020% * 0.0684% (0.15 0.02 0.02) = 0.000% HG2 PRO 58 - HN LYS+ 33 25.27 +/- 0.93 0.000% * 0.0877% (0.20 0.02 0.02) = 0.000% HG3 PRO 52 - HN LYS+ 33 27.93 +/- 1.16 0.000% * 0.0877% (0.20 0.02 0.02) = 0.000% Distance limit 3.25 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 = 156.3: O QB LYS+ 33 - HN LYS+ 33 2.33 +/- 0.31 99.205% * 96.9694% (0.97 5.80 156.28) = 99.999% kept HB3 GLN 30 - HN LYS+ 33 5.40 +/- 0.18 0.780% * 0.1300% (0.38 0.02 0.13) = 0.001% HB3 LYS+ 38 - HN LYS+ 33 11.08 +/- 0.19 0.011% * 0.1961% (0.57 0.02 0.02) = 0.000% QB LYS+ 106 - HN LYS+ 33 16.74 +/- 0.66 0.001% * 0.3456% (1.00 0.02 0.02) = 0.000% HB ILE 103 - HN LYS+ 33 16.66 +/- 0.59 0.001% * 0.2893% (0.84 0.02 0.02) = 0.000% HG3 PRO 68 - HN LYS+ 33 17.25 +/- 0.60 0.001% * 0.2773% (0.80 0.02 0.02) = 0.000% QB LYS+ 81 - HN LYS+ 33 19.09 +/- 0.27 0.000% * 0.3464% (1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HN LYS+ 33 18.95 +/- 0.48 0.000% * 0.3106% (0.90 0.02 0.02) = 0.000% HB ILE 56 - HN LYS+ 33 24.24 +/- 0.72 0.000% * 0.2515% (0.73 0.02 0.02) = 0.000% HB3 GLN 90 - HN LYS+ 33 25.55 +/- 0.69 0.000% * 0.3433% (0.99 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LYS+ 33 27.97 +/- 1.53 0.000% * 0.3004% (0.87 0.02 0.02) = 0.000% HG LEU 123 - HN LYS+ 33 21.88 +/- 0.89 0.000% * 0.0534% (0.15 0.02 0.02) = 0.000% HB2 MET 92 - HN LYS+ 33 24.16 +/- 1.06 0.000% * 0.0864% (0.25 0.02 0.02) = 0.000% HB3 PRO 58 - HN LYS+ 33 25.41 +/- 0.93 0.000% * 0.0469% (0.14 0.02 0.02) = 0.000% HB3 PRO 52 - HN LYS+ 33 27.67 +/- 0.72 0.000% * 0.0534% (0.15 0.02 0.02) = 0.000% Distance limit 2.82 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 = 156.3: HG2 LYS+ 33 - HN LYS+ 33 3.54 +/- 0.41 99.989% * 98.5846% (0.61 4.34 156.28) = 100.000% kept HG2 LYS+ 106 - HN LYS+ 33 18.60 +/- 1.22 0.006% * 0.7234% (0.97 0.02 0.02) = 0.000% QG LYS+ 81 - HN LYS+ 33 19.14 +/- 0.31 0.005% * 0.6920% (0.92 0.02 0.02) = 0.000% Distance limit 3.58 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 = 0.37, support = 5.37, residual support = 149.7: HG3 LYS+ 33 - HN LYS+ 33 3.02 +/- 1.20 84.659% * 74.8576% (0.38 5.51 156.28) = 95.791% kept HB2 LEU 31 - HN LYS+ 33 4.94 +/- 0.12 14.712% * 18.9083% (0.25 2.09 0.58) = 4.205% kept HB3 LEU 73 - HN LYS+ 33 9.24 +/- 0.42 0.341% * 0.3810% (0.53 0.02 0.02) = 0.002% HG LEU 98 - HN LYS+ 33 11.10 +/- 0.59 0.106% * 0.6281% (0.87 0.02 0.02) = 0.001% HB VAL 42 - HN LYS+ 33 10.90 +/- 0.25 0.112% * 0.3246% (0.45 0.02 0.02) = 0.001% QB ALA 84 - HN LYS+ 33 16.71 +/- 0.27 0.009% * 0.6850% (0.95 0.02 0.02) = 0.000% HB3 ASP- 44 - HN LYS+ 33 15.81 +/- 0.53 0.012% * 0.4392% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LYS+ 33 16.66 +/- 1.77 0.011% * 0.4100% (0.57 0.02 0.02) = 0.000% HB3 LEU 80 - HN LYS+ 33 15.41 +/- 0.32 0.015% * 0.2718% (0.38 0.02 0.02) = 0.000% HB2 LEU 63 - HN LYS+ 33 17.26 +/- 1.05 0.008% * 0.3525% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LYS+ 33 18.33 +/- 0.74 0.005% * 0.5534% (0.76 0.02 0.02) = 0.000% QB ALA 124 - HN LYS+ 33 18.57 +/- 1.19 0.005% * 0.5534% (0.76 0.02 0.02) = 0.000% HB3 PRO 93 - HN LYS+ 33 22.16 +/- 0.64 0.002% * 0.6988% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LYS+ 33 20.47 +/- 1.18 0.003% * 0.3246% (0.45 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LYS+ 33 29.27 +/- 0.58 0.000% * 0.4684% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN LYS+ 33 28.02 +/- 0.50 0.000% * 0.1433% (0.20 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 1101 (0.08, 7.95, 120.58 ppm): 3 chemical-shift based assignments, quality = 0.647, support = 0.581, residual support = 0.581: QD2 LEU 31 - HN LYS+ 33 4.90 +/- 0.14 99.379% * 90.6560% (0.65 0.58 0.58) = 99.967% kept QG2 VAL 83 - HN LYS+ 33 11.83 +/- 0.56 0.531% * 4.7810% (0.99 0.02 0.02) = 0.028% QD1 ILE 89 - HN LYS+ 33 15.88 +/- 0.71 0.091% * 4.5630% (0.95 0.02 0.02) = 0.005% Distance limit 4.48 A violated in 3 structures by 0.42 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 1114 (4.00, 8.36, 120.50 ppm): 11 chemical-shift based assignments, quality = 0.611, support = 1.97, residual support = 4.88: HA GLN 32 - HN ASN 35 3.28 +/- 0.08 74.364% * 31.7787% (0.38 2.16 7.59) = 60.995% kept HA LYS+ 33 - HN ASN 35 3.98 +/- 0.07 23.756% * 63.5907% (0.98 1.66 0.63) = 38.991% kept HA GLU- 29 - HN ASN 35 7.93 +/- 0.21 0.379% * 0.7808% (1.00 0.02 0.02) = 0.008% HB2 SER 37 - HN ASN 35 6.67 +/- 0.64 1.389% * 0.1207% (0.15 0.02 0.02) = 0.004% HA VAL 70 - HN ASN 35 9.93 +/- 0.31 0.100% * 0.5980% (0.76 0.02 0.02) = 0.002% HA VAL 18 - HN ASN 35 14.78 +/- 0.50 0.009% * 0.7756% (0.99 0.02 0.02) = 0.000% HB2 SER 82 - HN ASN 35 19.15 +/- 0.75 0.002% * 0.7552% (0.97 0.02 0.02) = 0.000% HA GLN 116 - HN ASN 35 24.43 +/- 0.56 0.000% * 0.5980% (0.76 0.02 0.02) = 0.000% HA ALA 88 - HN ASN 35 23.11 +/- 0.36 0.001% * 0.3217% (0.41 0.02 0.02) = 0.000% HA SER 48 - HN ASN 35 26.71 +/- 0.58 0.000% * 0.5062% (0.65 0.02 0.02) = 0.000% HD2 PRO 52 - HN ASN 35 28.57 +/- 0.63 0.000% * 0.1742% (0.22 0.02 0.02) = 0.000% Distance limit 3.75 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 = 0.958, support = 0.0199, residual support = 45.3: HA GLU- 36 - HN ASN 35 4.88 +/- 0.02 96.790% * 25.2403% (0.97 0.02 45.64) = 99.298% kept HA ASN 28 - HN ASN 35 8.66 +/- 0.23 3.158% * 5.1758% (0.20 0.02 0.02) = 0.664% HA ALA 124 - HN ASN 35 19.63 +/- 1.35 0.025% * 20.9424% (0.80 0.02 0.02) = 0.022% HA LYS+ 81 - HN ASN 35 22.10 +/- 0.29 0.011% * 26.0958% (1.00 0.02 0.02) = 0.012% HA LEU 115 - HN ASN 35 21.73 +/- 0.48 0.013% * 4.5804% (0.18 0.02 0.02) = 0.002% HA ARG+ 54 - HN ASN 35 27.77 +/- 1.20 0.003% * 17.9653% (0.69 0.02 0.02) = 0.002% Distance limit 3.97 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 = 0.309, support = 5.54, residual support = 54.2: O HB2 ASN 35 - HN ASN 35 2.31 +/- 0.36 99.459% * 94.9082% (0.31 5.54 54.16) = 99.994% kept QE LYS+ 33 - HN ASN 35 6.22 +/- 0.65 0.503% * 1.1072% (1.00 0.02 0.63) = 0.006% HB2 ASN 28 - HN ASN 35 9.87 +/- 0.20 0.026% * 1.0709% (0.97 0.02 0.02) = 0.000% HB2 ASN 69 - HN ASN 35 12.52 +/- 0.95 0.010% * 0.1943% (0.18 0.02 0.02) = 0.000% HB2 ASP- 86 - HN ASN 35 16.97 +/- 0.29 0.001% * 0.7178% (0.65 0.02 0.02) = 0.000% QE LYS+ 65 - HN ASN 35 20.45 +/- 1.03 0.000% * 0.9626% (0.87 0.02 0.02) = 0.000% HB2 ASP- 76 - HN ASN 35 20.54 +/- 0.73 0.000% * 0.2767% (0.25 0.02 0.02) = 0.000% HB2 ASP- 78 - HN ASN 35 25.03 +/- 0.63 0.000% * 0.7622% (0.69 0.02 0.02) = 0.000% Distance limit 3.08 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 = 3.27, residual support = 18.2: QB ALA 34 - HN ASN 35 2.88 +/- 0.06 98.958% * 97.9719% (0.92 3.27 18.24) = 99.997% kept HG3 LYS+ 38 - HN ASN 35 7.43 +/- 0.43 0.367% * 0.3673% (0.57 0.02 0.02) = 0.001% QG2 THR 39 - HN ASN 35 6.63 +/- 0.11 0.668% * 0.2003% (0.31 0.02 0.02) = 0.001% QG2 THR 23 - HN ASN 35 15.62 +/- 0.40 0.004% * 0.6360% (0.98 0.02 0.02) = 0.000% QG2 ILE 56 - HN ASN 35 19.17 +/- 0.98 0.001% * 0.4958% (0.76 0.02 0.02) = 0.000% QG2 THR 77 - HN ASN 35 17.75 +/- 0.30 0.002% * 0.1284% (0.20 0.02 0.02) = 0.000% QB ALA 91 - HN ASN 35 22.08 +/- 0.83 0.001% * 0.2003% (0.31 0.02 0.02) = 0.000% Distance limit 3.30 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 = 3.49, residual support = 103.9: O HB2 ASN 28 - HD21 ASN 28 4.09 +/- 0.02 97.023% * 97.7907% (0.97 3.49 103.93) = 99.984% kept HB2 ASP- 86 - HD21 ASN 28 7.62 +/- 0.55 2.595% * 0.5364% (0.92 0.02 0.02) = 0.015% QE LYS+ 33 - HD21 ASN 28 12.10 +/- 1.51 0.197% * 0.5212% (0.90 0.02 0.02) = 0.001% HB2 ASN 35 - HD21 ASN 28 12.16 +/- 0.60 0.147% * 0.3525% (0.61 0.02 0.02) = 0.001% HB2 ASP- 78 - HD21 ASN 28 15.50 +/- 0.54 0.034% * 0.2181% (0.38 0.02 0.02) = 0.000% QE LYS+ 65 - HD21 ASN 28 22.36 +/- 1.19 0.004% * 0.5811% (1.00 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.56 A, kept. Peak 1119 (2.73, 7.61, 111.81 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 3.23, residual support = 103.9: O HB3 ASN 28 - HD21 ASN 28 3.87 +/- 0.03 99.089% * 98.5715% (0.90 3.23 103.93) = 99.994% kept HG2 GLN 30 - HD21 ASN 28 8.55 +/- 0.44 0.902% * 0.6790% (1.00 0.02 8.36) = 0.006% QE LYS+ 121 - HD21 ASN 28 20.69 +/- 2.50 0.006% * 0.4941% (0.73 0.02 0.02) = 0.000% HB3 HIS 122 - HD21 ASN 28 20.91 +/- 0.62 0.004% * 0.2554% (0.38 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.15 A, kept. Peak 1120 (1.06, 7.61, 111.81 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 1.88, residual support = 13.3: QG2 VAL 24 - HD21 ASN 28 2.20 +/- 0.16 99.998% * 96.9445% (0.76 1.88 13.27) = 100.000% kept QG2 VAL 108 - HD21 ASN 28 14.99 +/- 0.91 0.001% * 0.3363% (0.25 0.02 0.02) = 0.000% HG LEU 63 - HD21 ASN 28 20.44 +/- 0.65 0.000% * 1.2095% (0.90 0.02 0.02) = 0.000% HB2 LEU 104 - HD21 ASN 28 19.00 +/- 0.53 0.000% * 0.2081% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 112 - HD21 ASN 28 27.69 +/- 1.17 0.000% * 1.3016% (0.97 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 1121 (4.49, 8.80, 115.33 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.33, residual support = 49.2: O HA TRP 27 - HN ASN 28 3.63 +/- 0.01 99.991% * 99.1625% (1.00 5.33 49.18) = 100.000% kept HA ALA 91 - HN ASN 28 18.72 +/- 1.27 0.006% * 0.3436% (0.92 0.02 0.02) = 0.000% HA VAL 107 - HN ASN 28 21.40 +/- 0.36 0.002% * 0.2980% (0.80 0.02 0.02) = 0.000% HA PRO 52 - HN ASN 28 25.82 +/- 0.59 0.001% * 0.1958% (0.53 0.02 0.02) = 0.000% Distance limit 4.42 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 = 5.1, residual support = 13.3: HA VAL 24 - HN ASN 28 4.09 +/- 0.11 99.959% * 99.3965% (0.92 5.10 13.27) = 100.000% kept HA LYS+ 38 - HN ASN 28 16.02 +/- 0.29 0.028% * 0.1736% (0.41 0.02 0.02) = 0.000% HA ALA 61 - HN ASN 28 19.50 +/- 0.70 0.009% * 0.1736% (0.41 0.02 0.02) = 0.000% HD2 PRO 68 - HN ASN 28 21.66 +/- 1.05 0.005% * 0.2562% (0.61 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.01 A, kept. Peak 1124 (3.57, 8.80, 115.33 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 5.59, residual support = 49.2: HB2 TRP 27 - HN ASN 28 2.89 +/- 0.14 99.986% * 99.2745% (0.80 5.59 49.18) = 100.000% kept HA THR 77 - HN ASN 28 12.78 +/- 0.38 0.014% * 0.3704% (0.84 0.02 0.02) = 0.000% HD2 PRO 93 - HN ASN 28 21.23 +/- 0.36 0.001% * 0.3551% (0.80 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 1125 (2.93, 8.80, 115.33 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 6.96, residual support = 103.9: O HB2 ASN 28 - HN ASN 28 2.81 +/- 0.06 99.842% * 98.8806% (0.97 6.96 103.93) = 100.000% kept QE LYS+ 33 - HN ASN 28 9.97 +/- 1.58 0.081% * 0.2641% (0.90 0.02 0.02) = 0.000% HB2 ASP- 86 - HN ASN 28 10.21 +/- 0.50 0.046% * 0.2718% (0.92 0.02 0.02) = 0.000% HB2 ASN 35 - HN ASN 28 11.12 +/- 0.56 0.027% * 0.1786% (0.61 0.02 0.02) = 0.000% HB2 ASP- 78 - HN ASN 28 16.45 +/- 0.68 0.003% * 0.1105% (0.38 0.02 0.02) = 0.000% QE LYS+ 65 - HN ASN 28 21.35 +/- 1.25 0.001% * 0.2945% (1.00 0.02 0.02) = 0.000% Distance limit 3.10 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 = 6.6, residual support = 103.9: O HB3 ASN 28 - HN ASN 28 3.52 +/- 0.02 96.035% * 99.2954% (0.90 6.60 103.93) = 99.986% kept HG2 GLN 30 - HN ASN 28 6.10 +/- 0.48 3.959% * 0.3349% (1.00 0.02 8.36) = 0.014% QE LYS+ 121 - HN ASN 28 20.92 +/- 2.67 0.003% * 0.2437% (0.73 0.02 0.02) = 0.000% HB3 HIS 122 - HN ASN 28 20.56 +/- 0.58 0.002% * 0.1260% (0.38 0.02 0.02) = 0.000% Distance limit 3.54 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 = 0.429, support = 3.03, residual support = 22.6: HG3 GLU- 29 - HN ASN 28 4.91 +/- 0.23 68.108% * 46.9652% (0.20 4.06 31.69) = 66.906% kept HB2 GLU- 25 - HN ASN 28 5.60 +/- 0.16 31.529% * 50.1764% (0.90 0.96 4.11) = 33.090% kept HB2 MET 96 - HN ASN 28 12.49 +/- 0.31 0.254% * 0.3613% (0.31 0.02 0.02) = 0.002% QG GLN 17 - HN ASN 28 16.56 +/- 1.51 0.055% * 0.9372% (0.80 0.02 0.02) = 0.001% HB VAL 70 - HN ASN 28 17.73 +/- 0.41 0.031% * 0.8499% (0.73 0.02 0.02) = 0.001% HB2 LYS+ 38 - HN ASN 28 18.56 +/- 0.20 0.023% * 0.7099% (0.61 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.13 A, kept. Peak 1128 (1.09, 8.80, 115.33 ppm): 5 chemical-shift based assignments, quality = 0.463, support = 3.44, residual support = 13.3: QG2 VAL 24 - HN ASN 28 3.96 +/- 0.15 86.448% * 60.1380% (0.45 3.62 13.27) = 90.870% kept QG1 VAL 24 - HN ASN 28 5.47 +/- 0.34 13.536% * 38.5867% (0.61 1.71 13.27) = 9.130% kept QG1 VAL 107 - HN ASN 28 18.13 +/- 0.23 0.010% * 0.6850% (0.92 0.02 0.02) = 0.000% HG LEU 63 - HN ASN 28 20.11 +/- 0.78 0.005% * 0.2290% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN ASN 28 28.72 +/- 1.18 0.001% * 0.3612% (0.49 0.02 0.02) = 0.000% Distance limit 4.44 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 = 0.672, support = 1.9, residual support = 0.987: QD2 LEU 80 - HN ASN 28 5.13 +/- 0.33 41.679% * 51.1651% (0.45 2.66 1.47) = 55.242% kept QG1 VAL 83 - HN ASN 28 5.19 +/- 0.28 38.732% * 41.9484% (1.00 0.98 0.41) = 42.089% kept QD1 LEU 73 - HN ASN 28 5.85 +/- 0.27 19.318% * 5.3263% (0.15 0.80 0.02) = 2.665% kept QG2 ILE 89 - HN ASN 28 12.80 +/- 0.56 0.172% * 0.4857% (0.57 0.02 0.02) = 0.002% QD1 LEU 104 - HN ASN 28 17.06 +/- 0.54 0.031% * 0.5893% (0.69 0.02 0.02) = 0.000% QD1 LEU 63 - HN ASN 28 15.29 +/- 0.46 0.059% * 0.1324% (0.15 0.02 0.02) = 0.000% QD2 LEU 115 - HN ASN 28 20.98 +/- 0.77 0.009% * 0.3527% (0.41 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 1130 (3.77, 7.73, 123.24 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 3.15, residual support = 22.9: HA VAL 24 - HN TRP 27 3.26 +/- 0.05 99.982% * 99.0588% (0.99 3.15 22.88) = 100.000% kept HA LYS+ 38 - HN TRP 27 17.83 +/- 0.28 0.004% * 0.4612% (0.73 0.02 0.02) = 0.000% HA VAL 24 - HN ALA 91 15.82 +/- 0.86 0.008% * 0.0778% (0.12 0.02 0.02) = 0.000% HA ALA 61 - HN TRP 27 18.68 +/- 0.66 0.003% * 0.1112% (0.18 0.02 0.02) = 0.000% HD2 PRO 68 - HN TRP 27 21.90 +/- 1.02 0.001% * 0.1960% (0.31 0.02 0.02) = 0.000% HA ALA 61 - HN ALA 91 20.04 +/- 0.75 0.002% * 0.0137% (0.02 0.02 0.02) = 0.000% HA LYS+ 38 - HN ALA 91 28.49 +/- 1.22 0.000% * 0.0570% (0.09 0.02 0.02) = 0.000% HD2 PRO 68 - HN ALA 91 27.43 +/- 1.68 0.000% * 0.0242% (0.04 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 1131 (3.56, 7.73, 123.24 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 5.18, residual support = 96.7: O HB2 TRP 27 - HN TRP 27 2.07 +/- 0.04 99.865% * 99.2935% (0.99 5.18 96.70) = 100.000% kept HD2 PRO 93 - HN ALA 91 7.27 +/- 0.37 0.057% * 0.0474% (0.12 0.02 0.02) = 0.000% HA THR 77 - HN ALA 91 6.95 +/- 0.36 0.074% * 0.0251% (0.07 0.02 0.02) = 0.000% HA THR 77 - HN TRP 27 11.92 +/- 0.40 0.003% * 0.2034% (0.53 0.02 0.02) = 0.000% HD2 PRO 93 - HN TRP 27 20.84 +/- 0.36 0.000% * 0.3832% (0.99 0.02 0.02) = 0.000% HB2 TRP 27 - HN ALA 91 16.37 +/- 0.84 0.000% * 0.0474% (0.12 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 1132 (2.99, 7.73, 123.24 ppm): 14 chemical-shift based assignments, quality = 0.991, support = 5.43, residual support = 96.7: O HB3 TRP 27 - HN TRP 27 2.97 +/- 0.09 99.952% * 98.7434% (0.99 5.43 96.70) = 100.000% kept QE LYS+ 106 - HN ALA 91 13.01 +/- 1.78 0.025% * 0.0275% (0.07 0.02 0.02) = 0.000% HB2 PHE 97 - HN TRP 27 19.10 +/- 0.25 0.001% * 0.3599% (0.98 0.02 0.02) = 0.000% QE LYS+ 106 - HN TRP 27 18.41 +/- 1.55 0.002% * 0.2227% (0.61 0.02 0.02) = 0.000% HB3 PHE 60 - HN TRP 27 17.41 +/- 1.14 0.003% * 0.1509% (0.41 0.02 0.02) = 0.000% QE LYS+ 99 - HN TRP 27 18.97 +/- 0.51 0.002% * 0.1932% (0.53 0.02 0.02) = 0.000% HB3 TRP 27 - HN ALA 91 15.75 +/- 0.81 0.005% * 0.0450% (0.12 0.02 0.02) = 0.000% QE LYS+ 38 - HN TRP 27 19.17 +/- 0.56 0.001% * 0.1021% (0.28 0.02 0.02) = 0.000% HB3 PHE 60 - HN ALA 91 15.96 +/- 0.98 0.005% * 0.0186% (0.05 0.02 0.02) = 0.000% HB2 PHE 97 - HN ALA 91 18.68 +/- 1.12 0.002% * 0.0445% (0.12 0.02 0.02) = 0.000% QE LYS+ 102 - HN TRP 27 19.64 +/- 1.09 0.001% * 0.0497% (0.14 0.02 0.02) = 0.000% QE LYS+ 99 - HN ALA 91 23.85 +/- 0.90 0.000% * 0.0239% (0.07 0.02 0.02) = 0.000% QE LYS+ 102 - HN ALA 91 21.93 +/- 1.68 0.001% * 0.0061% (0.02 0.02 0.02) = 0.000% QE LYS+ 38 - HN ALA 91 29.57 +/- 1.21 0.000% * 0.0126% (0.03 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 1133 (2.60, 7.73, 123.24 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 0.749, residual support = 1.5: HB3 CYS 21 - HN TRP 27 3.88 +/- 0.19 99.913% * 96.3519% (0.53 0.75 1.50) = 99.999% kept HG2 MET 96 - HN TRP 27 15.52 +/- 0.87 0.029% * 2.9641% (0.61 0.02 0.02) = 0.001% HG2 MET 96 - HN ALA 91 14.91 +/- 1.47 0.038% * 0.3663% (0.07 0.02 0.02) = 0.000% HB3 CYS 21 - HN ALA 91 16.21 +/- 0.82 0.021% * 0.3177% (0.07 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 1135 (1.50, 7.73, 123.24 ppm): 20 chemical-shift based assignments, quality = 0.98, support = 4.41, residual support = 22.0: QG2 THR 26 - HN TRP 27 2.90 +/- 0.17 99.924% * 97.5654% (0.98 4.41 22.03) = 100.000% kept HB2 LYS+ 74 - HN TRP 27 11.56 +/- 0.50 0.027% * 0.3618% (0.80 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN TRP 27 13.80 +/- 0.51 0.009% * 0.0791% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN TRP 27 21.33 +/- 1.48 0.001% * 0.4509% (1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HN ALA 91 14.99 +/- 0.81 0.006% * 0.0447% (0.10 0.02 0.02) = 0.000% HB3 LEU 40 - HN TRP 27 18.02 +/- 0.75 0.002% * 0.0894% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN ALA 91 12.89 +/- 1.18 0.017% * 0.0098% (0.02 0.02 0.02) = 0.000% QG2 THR 26 - HN ALA 91 16.79 +/- 0.65 0.003% * 0.0547% (0.12 0.02 0.02) = 0.000% QD LYS+ 66 - HN TRP 27 23.13 +/- 0.66 0.000% * 0.3453% (0.76 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN TRP 27 24.60 +/- 1.76 0.000% * 0.4509% (1.00 0.02 0.02) = 0.000% HG LEU 104 - HN TRP 27 20.36 +/- 0.44 0.001% * 0.1256% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN ALA 91 14.79 +/- 0.61 0.006% * 0.0110% (0.02 0.02 0.02) = 0.000% HB3 LYS+ 121 - HN TRP 27 24.61 +/- 1.20 0.000% * 0.1256% (0.28 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN ALA 91 22.35 +/- 1.09 0.001% * 0.0557% (0.12 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN TRP 27 25.58 +/- 0.42 0.000% * 0.0894% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN ALA 91 24.05 +/- 0.99 0.000% * 0.0557% (0.12 0.02 0.02) = 0.000% QD LYS+ 66 - HN ALA 91 24.37 +/- 1.18 0.000% * 0.0427% (0.09 0.02 0.02) = 0.000% HG LEU 104 - HN ALA 91 22.80 +/- 1.28 0.000% * 0.0155% (0.03 0.02 0.02) = 0.000% HB3 LYS+ 121 - HN ALA 91 22.75 +/- 1.02 0.000% * 0.0155% (0.03 0.02 0.02) = 0.000% HB3 LEU 40 - HN ALA 91 24.31 +/- 1.26 0.000% * 0.0110% (0.02 0.02 0.02) = 0.000% Distance limit 4.09 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 = 0.766, support = 2.41, residual support = 8.4: QD2 LEU 80 - HN TRP 27 3.91 +/- 0.27 80.285% * 60.5836% (0.76 2.49 8.28) = 94.538% kept QD1 LEU 73 - HN TRP 27 6.00 +/- 0.43 6.785% * 31.4676% (1.00 0.99 12.50) = 4.150% kept QG1 VAL 83 - HN TRP 27 5.41 +/- 0.34 12.033% * 5.6041% (0.15 1.14 4.01) = 1.311% kept QG2 VAL 41 - HN TRP 27 9.67 +/- 0.22 0.362% * 0.0862% (0.14 0.02 0.02) = 0.001% QD1 LEU 63 - HN TRP 27 15.43 +/- 0.43 0.022% * 0.6353% (1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HN ALA 91 11.63 +/- 0.77 0.136% * 0.0601% (0.09 0.02 0.02) = 0.000% QD2 LEU 63 - HN TRP 27 17.00 +/- 0.66 0.013% * 0.3862% (0.61 0.02 0.02) = 0.000% QG1 VAL 83 - HN ALA 91 10.56 +/- 0.65 0.244% * 0.0121% (0.02 0.02 0.02) = 0.000% QD1 LEU 104 - HN TRP 27 18.36 +/- 0.47 0.008% * 0.3350% (0.53 0.02 0.02) = 0.000% QD1 LEU 63 - HN ALA 91 14.79 +/- 0.84 0.031% * 0.0785% (0.12 0.02 0.02) = 0.000% QD1 LEU 73 - HN ALA 91 15.28 +/- 0.78 0.026% * 0.0785% (0.12 0.02 0.02) = 0.000% QD2 LEU 115 - HN TRP 27 20.92 +/- 0.76 0.004% * 0.5099% (0.80 0.02 0.02) = 0.000% QD2 LEU 115 - HN ALA 91 15.76 +/- 0.63 0.020% * 0.0630% (0.10 0.02 0.02) = 0.000% QD2 LEU 63 - HN ALA 91 17.10 +/- 0.78 0.013% * 0.0477% (0.07 0.02 0.02) = 0.000% QD1 LEU 104 - HN ALA 91 20.40 +/- 1.22 0.005% * 0.0414% (0.07 0.02 0.02) = 0.000% QG2 VAL 41 - HN ALA 91 16.76 +/- 1.10 0.015% * 0.0106% (0.02 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.02 A, kept. Peak 1137 (0.14, 7.73, 123.24 ppm): 4 chemical-shift based assignments, quality = 0.94, support = 0.0199, residual support = 1.86: QG2 VAL 75 - HN TRP 27 6.29 +/- 0.29 93.224% * 43.3149% (0.95 0.02 1.90) = 98.015% kept QG2 VAL 42 - HN TRP 27 13.27 +/- 0.69 1.126% * 45.6877% (1.00 0.02 0.02) = 1.248% kept QG2 VAL 75 - HN ALA 91 10.26 +/- 0.68 5.305% * 5.3521% (0.12 0.02 0.02) = 0.689% QG2 VAL 42 - HN ALA 91 16.19 +/- 1.07 0.346% * 5.6453% (0.12 0.02 0.02) = 0.047% Distance limit 4.36 A violated in 20 structures by 1.91 A, eliminated. Peak unassigned. Peak 1138 (4.49, 10.20, 129.00 ppm): 4 chemical-shift based assignments, quality = 0.989, support = 0.0198, residual support = 95.9: HA TRP 27 - HE1 TRP 27 6.31 +/- 0.06 99.041% * 30.5528% (1.00 0.02 96.70) = 99.141% kept HA ALA 91 - HE1 TRP 27 14.78 +/- 1.09 0.661% * 28.9660% (0.95 0.02 0.02) = 0.627% HA VAL 107 - HE1 TRP 27 17.17 +/- 0.51 0.247% * 25.5766% (0.84 0.02 0.02) = 0.207% HA PRO 52 - HE1 TRP 27 22.40 +/- 0.70 0.051% * 14.9047% (0.49 0.02 0.02) = 0.025% Distance limit 4.71 A violated in 20 structures by 1.59 A, eliminated. Peak unassigned. Peak 1139 (0.59, 10.20, 129.00 ppm): 7 chemical-shift based assignments, quality = 0.444, support = 0.926, residual support = 4.25: QG1 VAL 83 - HE1 TRP 27 2.35 +/- 0.44 97.961% * 21.2710% (0.41 0.90 4.01) = 94.371% kept QD2 LEU 80 - HE1 TRP 27 5.08 +/- 0.69 1.668% * 74.2890% (0.99 1.31 8.28) = 5.612% kept QD1 LEU 73 - HE1 TRP 27 6.44 +/- 0.21 0.360% * 0.9931% (0.87 0.02 12.50) = 0.016% QD1 LEU 63 - HE1 TRP 27 13.32 +/- 0.50 0.005% * 0.9931% (0.87 0.02 0.02) = 0.000% QD1 LEU 104 - HE1 TRP 27 15.19 +/- 0.64 0.002% * 0.9931% (0.87 0.02 0.02) = 0.000% QD2 LEU 115 - HE1 TRP 27 18.43 +/- 0.76 0.001% * 1.1423% (1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HE1 TRP 27 15.03 +/- 0.57 0.002% * 0.3183% (0.28 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 1140 (0.05, 10.20, 129.00 ppm): 2 chemical-shift based assignments, quality = 0.843, support = 0.968, residual support = 6.61: QG2 VAL 43 - HE1 TRP 27 4.34 +/- 0.47 72.387% * 57.8920% (0.99 0.75 4.42) = 78.280% kept QD2 LEU 31 - HE1 TRP 27 5.21 +/- 0.62 27.613% * 42.1080% (0.31 1.75 14.52) = 21.720% kept Distance limit 3.77 A violated in 2 structures by 0.28 A, kept. Peak 1141 (2.19, 8.12, 116.43 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 5.52, residual support = 28.6: HB2 GLU- 25 - HN THR 26 2.66 +/- 0.16 96.018% * 98.9447% (0.90 5.52 28.60) = 99.997% kept HG3 GLU- 29 - HN THR 26 4.71 +/- 0.38 3.977% * 0.0791% (0.20 0.02 1.93) = 0.003% QG GLN 17 - HN THR 26 16.74 +/- 1.51 0.002% * 0.3201% (0.80 0.02 0.02) = 0.000% HB2 MET 96 - HN THR 26 16.13 +/- 0.33 0.002% * 0.1234% (0.31 0.02 0.02) = 0.000% HB VAL 70 - HN THR 26 20.27 +/- 0.60 0.001% * 0.2903% (0.73 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN THR 26 21.50 +/- 0.18 0.000% * 0.2425% (0.61 0.02 0.02) = 0.000% Distance limit 3.47 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 = 28.6: HB3 GLU- 25 - HN THR 26 3.18 +/- 0.23 98.602% * 95.5108% (0.57 5.27 28.60) = 99.993% kept HG3 GLN 30 - HN THR 26 7.05 +/- 0.77 1.076% * 0.5345% (0.84 0.02 5.09) = 0.006% HB2 GLN 30 - HN THR 26 8.83 +/- 0.62 0.267% * 0.3367% (0.53 0.02 5.09) = 0.001% HB ILE 19 - HN THR 26 11.74 +/- 0.38 0.042% * 0.1266% (0.20 0.02 0.02) = 0.000% QB GLU- 15 - HN THR 26 16.68 +/- 1.18 0.005% * 0.4891% (0.76 0.02 0.02) = 0.000% HB2 GLN 17 - HN THR 26 17.81 +/- 0.58 0.003% * 0.4891% (0.76 0.02 0.02) = 0.000% HB3 GLU- 100 - HN THR 26 21.74 +/- 0.97 0.001% * 0.3881% (0.61 0.02 0.02) = 0.000% HB3 PRO 68 - HN THR 26 24.36 +/- 1.68 0.001% * 0.6385% (1.00 0.02 0.02) = 0.000% HB VAL 108 - HN THR 26 23.16 +/- 1.15 0.001% * 0.1975% (0.31 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN THR 26 29.68 +/- 0.38 0.000% * 0.5345% (0.84 0.02 0.02) = 0.000% HB ILE 119 - HN THR 26 27.94 +/- 0.53 0.000% * 0.3367% (0.53 0.02 0.02) = 0.000% QB GLU- 114 - HN THR 26 25.07 +/- 0.58 0.000% * 0.1596% (0.25 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN THR 26 27.39 +/- 1.08 0.000% * 0.1596% (0.25 0.02 0.02) = 0.000% HG2 PRO 68 - HN THR 26 25.18 +/- 0.70 0.000% * 0.0987% (0.15 0.02 0.02) = 0.000% Distance limit 3.86 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 = 35.6: QG2 THR 26 - HN THR 26 3.34 +/- 0.06 99.972% * 98.0842% (0.95 4.46 35.58) = 100.000% kept HB2 LYS+ 74 - HN THR 26 13.55 +/- 0.59 0.023% * 0.4610% (0.99 0.02 0.02) = 0.000% HB3 LEU 40 - HN THR 26 20.09 +/- 0.75 0.002% * 0.2085% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN THR 26 23.17 +/- 1.54 0.001% * 0.4172% (0.90 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN THR 26 27.10 +/- 1.79 0.000% * 0.3885% (0.84 0.02 0.02) = 0.000% QD LYS+ 66 - HN THR 26 24.97 +/- 0.65 0.001% * 0.2085% (0.45 0.02 0.02) = 0.000% QB ALA 120 - HN THR 26 25.98 +/- 0.41 0.000% * 0.1160% (0.25 0.02 0.02) = 0.000% HG LEU 115 - HN THR 26 27.49 +/- 1.08 0.000% * 0.1160% (0.25 0.02 0.02) = 0.000% Distance limit 3.69 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 = 0.594, support = 0.0196, residual support = 0.0196: HB2 LEU 31 - HN THR 26 9.49 +/- 0.26 40.339% * 11.0578% (0.69 0.02 0.02) = 46.805% kept HB3 LEU 80 - HN THR 26 9.15 +/- 0.37 49.981% * 8.4695% (0.53 0.02 0.02) = 44.418% kept QG2 THR 77 - HN THR 26 13.10 +/- 0.44 5.822% * 7.8357% (0.49 0.02 0.02) = 4.787% kept QB ALA 88 - HN THR 26 17.00 +/- 0.52 1.240% * 13.9639% (0.87 0.02 0.02) = 1.817% kept HB3 ASP- 44 - HN THR 26 16.52 +/- 0.69 1.491% * 4.9686% (0.31 0.02 0.02) = 0.777% HG2 LYS+ 38 - HN THR 26 20.28 +/- 0.29 0.424% * 16.0623% (1.00 0.02 0.02) = 0.714% HG2 LYS+ 99 - HN THR 26 22.69 +/- 0.60 0.217% * 15.5357% (0.97 0.02 0.02) = 0.354% HB2 LEU 63 - HN THR 26 21.15 +/- 0.80 0.335% * 6.6181% (0.41 0.02 0.02) = 0.233% HG2 LYS+ 111 - HN THR 26 29.28 +/- 0.52 0.047% * 12.3026% (0.76 0.02 0.02) = 0.060% QB ALA 124 - HN THR 26 25.76 +/- 1.01 0.104% * 3.1858% (0.20 0.02 0.02) = 0.035% Distance limit 4.43 A violated in 20 structures by 3.75 A, eliminated. Peak unassigned. Peak 1145 (3.76, 8.78, 120.28 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 5.63, residual support = 40.1: O HA VAL 24 - HN GLU- 25 3.63 +/- 0.02 99.994% * 99.4531% (0.92 5.63 40.07) = 100.000% kept HA LYS+ 38 - HN GLU- 25 20.63 +/- 0.29 0.003% * 0.1574% (0.41 0.02 0.02) = 0.000% HA ALA 61 - HN GLU- 25 22.35 +/- 0.64 0.002% * 0.1574% (0.41 0.02 0.02) = 0.000% HD2 PRO 68 - HN GLU- 25 25.80 +/- 1.02 0.001% * 0.2322% (0.61 0.02 0.02) = 0.000% Distance limit 4.10 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 = 6.2, residual support = 127.3: O HB2 GLU- 25 - HN GLU- 25 2.68 +/- 0.47 98.946% * 98.5960% (0.61 6.20 127.34) = 99.998% kept HG3 GLU- 29 - HN GLU- 25 6.58 +/- 0.75 0.682% * 0.2353% (0.45 0.02 0.15) = 0.002% HB3 GLU- 29 - HN GLU- 25 7.99 +/- 0.86 0.368% * 0.0810% (0.15 0.02 0.15) = 0.000% QG GLN 17 - HN GLU- 25 18.84 +/- 1.44 0.001% * 0.2554% (0.49 0.02 0.02) = 0.000% HB2 GLN 90 - HN GLU- 25 18.98 +/- 1.05 0.001% * 0.1459% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLU- 25 23.09 +/- 0.20 0.000% * 0.4706% (0.90 0.02 0.02) = 0.000% HB VAL 70 - HN GLU- 25 22.02 +/- 0.53 0.000% * 0.2157% (0.41 0.02 0.02) = 0.000% Distance limit 3.04 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 = 6.01, residual support = 127.3: O HB3 GLU- 25 - HN GLU- 25 2.59 +/- 0.66 99.819% * 96.0401% (0.57 6.01 127.34) = 99.999% kept HG3 GLN 30 - HN GLU- 25 9.47 +/- 0.83 0.112% * 0.4715% (0.84 0.02 0.02) = 0.001% HB2 GLN 30 - HN GLU- 25 10.88 +/- 0.62 0.055% * 0.2970% (0.53 0.02 0.02) = 0.000% HB ILE 19 - HN GLU- 25 13.96 +/- 0.32 0.009% * 0.1117% (0.20 0.02 0.02) = 0.000% QB GLU- 15 - HN GLU- 25 18.99 +/- 1.21 0.002% * 0.4314% (0.76 0.02 0.02) = 0.000% HB2 GLN 17 - HN GLU- 25 20.05 +/- 0.46 0.001% * 0.4314% (0.76 0.02 0.02) = 0.000% HB3 GLU- 100 - HN GLU- 25 22.65 +/- 0.94 0.000% * 0.3424% (0.61 0.02 0.02) = 0.000% HB3 PRO 68 - HN GLU- 25 26.54 +/- 1.53 0.000% * 0.5632% (1.00 0.02 0.02) = 0.000% HB VAL 108 - HN GLU- 25 22.77 +/- 1.23 0.000% * 0.1742% (0.31 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN GLU- 25 29.79 +/- 0.37 0.000% * 0.4715% (0.84 0.02 0.02) = 0.000% QB GLU- 114 - HN GLU- 25 25.23 +/- 0.49 0.000% * 0.1408% (0.25 0.02 0.02) = 0.000% HB ILE 119 - HN GLU- 25 29.01 +/- 0.51 0.000% * 0.2970% (0.53 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN GLU- 25 27.93 +/- 1.00 0.000% * 0.1408% (0.25 0.02 0.02) = 0.000% HG2 PRO 68 - HN GLU- 25 27.25 +/- 0.66 0.000% * 0.0871% (0.15 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.02 A, kept. Peak 1148 (1.29, 8.78, 120.28 ppm): 5 chemical-shift based assignments, quality = 0.726, support = 3.37, residual support = 6.48: QG2 THR 23 - HN GLU- 25 4.22 +/- 0.19 99.680% * 98.6591% (0.73 3.37 6.48) = 99.999% kept QG2 THR 77 - HN GLU- 25 12.52 +/- 0.43 0.155% * 0.5847% (0.73 0.02 0.02) = 0.001% QB ALA 34 - HN GLU- 25 13.25 +/- 0.25 0.108% * 0.3022% (0.38 0.02 0.02) = 0.000% QB ALA 88 - HN GLU- 25 15.50 +/- 0.61 0.044% * 0.2747% (0.34 0.02 0.02) = 0.000% QG2 ILE 56 - HN GLU- 25 18.89 +/- 1.06 0.013% * 0.1793% (0.22 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.07 A, kept. Peak 1149 (1.07, 8.78, 120.28 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 4.8, residual support = 40.1: QG2 VAL 24 - HN GLU- 25 3.42 +/- 0.35 99.997% * 99.2747% (0.97 4.80 40.07) = 100.000% kept HG LEU 63 - HN GLU- 25 23.81 +/- 0.77 0.001% * 0.3720% (0.87 0.02 0.02) = 0.000% QG1 VAL 107 - HN GLU- 25 21.10 +/- 0.26 0.002% * 0.1610% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 112 - HN GLU- 25 30.82 +/- 1.18 0.000% * 0.1923% (0.45 0.02 0.02) = 0.000% Distance limit 3.59 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 = 5.42, residual support = 127.3: HG2 GLU- 25 - HN GLU- 25 3.82 +/- 0.32 99.972% * 99.4468% (0.97 5.42 127.34) = 100.000% kept HB3 TRP 87 - HN GLU- 25 15.77 +/- 0.83 0.022% * 0.1173% (0.31 0.02 0.02) = 0.000% HB3 PHE 95 - HN GLU- 25 20.57 +/- 0.24 0.004% * 0.1850% (0.49 0.02 0.02) = 0.000% HG2 GLN 116 - HN GLU- 25 31.36 +/- 0.75 0.000% * 0.1562% (0.41 0.02 0.02) = 0.000% HG3 GLN 116 - HN GLU- 25 32.66 +/- 0.65 0.000% * 0.0948% (0.25 0.02 0.02) = 0.000% Distance limit 4.42 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 2.80 +/- 0.03 99.999% * 99.2921% (0.92 4.34 65.61) = 100.000% kept HA ALA 61 - HN VAL 24 21.23 +/- 0.64 0.001% * 0.2037% (0.41 0.02 0.02) = 0.000% HA LYS+ 38 - HN VAL 24 21.96 +/- 0.31 0.000% * 0.2037% (0.41 0.02 0.02) = 0.000% HD2 PRO 68 - HN VAL 24 25.76 +/- 1.00 0.000% * 0.3005% (0.61 0.02 0.02) = 0.000% Distance limit 3.67 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 2.40 +/- 0.20 99.853% * 98.7878% (0.95 4.68 65.61) = 100.000% kept HB3 GLU- 79 - HN VAL 24 7.61 +/- 0.78 0.139% * 0.0688% (0.15 0.02 0.02) = 0.000% QB GLN 32 - HN VAL 24 11.74 +/- 0.31 0.008% * 0.4000% (0.90 0.02 0.02) = 0.000% HG3 GLU- 100 - HN VAL 24 24.31 +/- 0.42 0.000% * 0.4371% (0.98 0.02 0.02) = 0.000% HB2 PRO 68 - HN VAL 24 26.38 +/- 1.34 0.000% * 0.3063% (0.69 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 1153 (1.29, 9.21, 123.27 ppm): 5 chemical-shift based assignments, quality = 0.726, support = 5.44, residual support = 25.3: QG2 THR 23 - HN VAL 24 3.45 +/- 0.15 99.832% * 99.1633% (0.73 5.44 25.33) = 99.999% kept QG2 THR 77 - HN VAL 24 10.74 +/- 0.46 0.119% * 0.3649% (0.73 0.02 0.02) = 0.000% QB ALA 34 - HN VAL 24 14.01 +/- 0.27 0.023% * 0.1886% (0.38 0.02 0.02) = 0.000% QB ALA 88 - HN VAL 24 14.45 +/- 0.59 0.019% * 0.1714% (0.34 0.02 0.02) = 0.000% QG2 ILE 56 - HN VAL 24 17.43 +/- 1.07 0.006% * 0.1119% (0.22 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 1154 (1.10, 9.21, 123.27 ppm): 6 chemical-shift based assignments, quality = 0.885, support = 4.11, residual support = 65.6: QG1 VAL 24 - HN VAL 24 2.16 +/- 0.30 94.378% * 77.1720% (0.90 4.09 65.61) = 98.339% kept QG2 VAL 24 - HN VAL 24 3.66 +/- 0.07 5.619% * 21.8968% (0.20 5.26 65.61) = 1.661% kept HB3 LEU 31 - HN VAL 24 12.82 +/- 0.31 0.003% * 0.0937% (0.22 0.02 0.02) = 0.000% QG1 VAL 107 - HN VAL 24 20.29 +/- 0.31 0.000% * 0.4171% (0.99 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN VAL 24 30.11 +/- 1.23 0.000% * 0.3370% (0.80 0.02 0.02) = 0.000% HG13 ILE 119 - HN VAL 24 26.08 +/- 0.54 0.000% * 0.0833% (0.20 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 1155 (0.58, 9.21, 123.27 ppm): 8 chemical-shift based assignments, quality = 0.764, support = 2.75, residual support = 8.77: QD2 LEU 80 - HN VAL 24 2.92 +/- 0.21 95.376% * 96.1413% (0.76 2.75 8.77) = 99.992% kept QG1 VAL 83 - HN VAL 24 5.18 +/- 0.55 4.498% * 0.1411% (0.15 0.02 0.95) = 0.007% QD1 LEU 73 - HN VAL 24 9.27 +/- 0.43 0.107% * 0.9127% (1.00 0.02 0.02) = 0.001% QD1 LEU 63 - HN VAL 24 17.69 +/- 0.40 0.002% * 0.9127% (1.00 0.02 0.02) = 0.000% QG2 VAL 41 - HN VAL 24 12.75 +/- 0.20 0.015% * 0.1238% (0.14 0.02 0.02) = 0.000% QD2 LEU 63 - HN VAL 24 19.53 +/- 0.50 0.001% * 0.5548% (0.61 0.02 0.02) = 0.000% QD2 LEU 115 - HN VAL 24 22.58 +/- 0.70 0.000% * 0.7324% (0.80 0.02 0.02) = 0.000% QD1 LEU 104 - HN VAL 24 21.19 +/- 0.57 0.001% * 0.4812% (0.53 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 1156 (3.49, 7.33, 104.59 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 5.08, residual support = 24.1: HB2 HIS 22 - HN THR 23 4.22 +/- 0.34 99.986% * 99.6157% (0.99 5.08 24.06) = 100.000% kept HA LEU 63 - HN THR 23 21.20 +/- 0.54 0.007% * 0.3307% (0.84 0.02 0.02) = 0.000% HA2 GLY 101 - HN THR 23 22.16 +/- 2.08 0.007% * 0.0536% (0.14 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.03 A, kept. Peak 1157 (3.23, 7.33, 104.59 ppm): 3 chemical-shift based assignments, quality = 0.764, support = 5.7, residual support = 24.1: HB3 HIS 22 - HN THR 23 3.65 +/- 0.34 99.992% * 99.7213% (0.76 5.70 24.06) = 100.000% kept HB2 PHE 95 - HN THR 23 18.99 +/- 0.41 0.006% * 0.0906% (0.20 0.02 0.02) = 0.000% HD3 ARG+ 54 - HN THR 23 23.22 +/- 1.99 0.002% * 0.1881% (0.41 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 1158 (2.58, 7.33, 104.59 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 1.99, residual support = 4.63: HB3 CYS 21 - HN THR 23 3.11 +/- 0.41 100.000% *100.0000% (1.00 1.99 4.63) = 100.000% kept Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 1159 (1.49, 7.33, 104.59 ppm): 8 chemical-shift based assignments, quality = 0.726, support = 2.12, residual support = 14.3: QG2 THR 26 - HN THR 23 2.66 +/- 0.21 99.958% * 94.9592% (0.73 2.12 14.25) = 99.999% kept HB2 LYS+ 74 - HN THR 23 10.15 +/- 0.64 0.040% * 1.1683% (0.95 0.02 0.02) = 0.000% HB3 LEU 40 - HN THR 23 19.91 +/- 0.89 0.001% * 0.8969% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN THR 23 20.53 +/- 1.65 0.001% * 0.7990% (0.65 0.02 0.02) = 0.000% QB ALA 120 - HN THR 23 24.61 +/- 0.45 0.000% * 0.6012% (0.49 0.02 0.02) = 0.000% HG LEU 115 - HN THR 23 24.82 +/- 1.23 0.000% * 0.6012% (0.49 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN THR 23 25.77 +/- 1.69 0.000% * 0.6993% (0.57 0.02 0.02) = 0.000% QD LYS+ 66 - HN THR 23 23.10 +/- 0.71 0.000% * 0.2750% (0.22 0.02 0.02) = 0.000% Distance limit 4.25 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 = 19.4: QG2 THR 23 - HN THR 23 3.52 +/- 0.26 99.793% * 97.7261% (0.41 4.80 19.40) = 99.998% kept QG2 THR 77 - HN THR 23 10.66 +/- 0.58 0.145% * 0.9551% (0.97 0.02 0.02) = 0.001% QB ALA 88 - HN THR 23 16.17 +/- 0.53 0.012% * 0.6403% (0.65 0.02 0.02) = 0.000% QB ALA 34 - HN THR 23 12.75 +/- 0.21 0.047% * 0.1527% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN THR 23 22.16 +/- 0.24 0.002% * 0.3055% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN THR 23 23.27 +/- 0.66 0.001% * 0.2203% (0.22 0.02 0.02) = 0.000% Distance limit 3.73 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 = 0.267, support = 1.96, residual support = 4.05: QD2 LEU 80 - HN THR 23 3.41 +/- 0.54 64.113% * 54.3367% (0.20 2.43 4.05) = 72.326% kept QD1 LEU 80 - HN THR 23 4.14 +/- 1.13 35.011% * 38.0426% (0.45 0.75 4.05) = 27.652% kept QD1 LEU 73 - HN THR 23 7.30 +/- 0.52 0.807% * 1.1905% (0.53 0.02 0.02) = 0.020% QG2 VAL 41 - HN THR 23 11.87 +/- 0.20 0.039% * 1.4638% (0.65 0.02 0.02) = 0.001% QD2 LEU 98 - HN THR 23 13.42 +/- 0.50 0.018% * 1.0145% (0.45 0.02 0.02) = 0.000% QD2 LEU 63 - HN THR 23 17.45 +/- 0.56 0.004% * 2.2577% (1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HN THR 23 15.72 +/- 0.50 0.007% * 1.1905% (0.53 0.02 0.02) = 0.000% QD2 LEU 115 - HN THR 23 20.72 +/- 0.84 0.001% * 0.5038% (0.22 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 1162 (3.23, 9.10, 120.75 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 3.44, residual support = 32.9: O HB3 HIS 22 - HN HIS 22 2.82 +/- 0.39 99.999% * 99.5716% (0.98 3.44 32.91) = 100.000% kept HD3 ARG+ 54 - HN HIS 22 22.31 +/- 2.15 0.001% * 0.4284% (0.73 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 1163 (1.62, 7.87, 121.30 ppm): 12 chemical-shift based assignments, quality = 0.263, support = 6.51, residual support = 160.5: HG3 ARG+ 54 - HN ARG+ 54 3.43 +/- 0.50 80.629% * 95.0043% (0.26 6.52 160.75) = 99.830% kept QB ALA 57 - HN ARG+ 54 4.80 +/- 0.53 15.575% * 0.8005% (0.72 0.02 0.02) = 0.162% QB ALA 57 - HN ASP- 62 6.04 +/- 0.24 3.411% * 0.1498% (0.14 0.02 0.02) = 0.007% HD2 LYS+ 74 - HN ARG+ 54 11.27 +/- 0.64 0.083% * 0.4696% (0.42 0.02 0.02) = 0.001% HD2 LYS+ 74 - HN ASP- 62 9.99 +/- 0.98 0.190% * 0.0879% (0.08 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN ARG+ 54 14.14 +/- 0.55 0.020% * 0.8388% (0.76 0.02 0.02) = 0.000% HB3 LEU 123 - HN ASP- 62 12.47 +/- 1.29 0.054% * 0.1921% (0.17 0.02 0.02) = 0.000% HG3 ARG+ 54 - HN ASP- 62 13.83 +/- 0.99 0.027% * 0.0545% (0.05 0.02 0.02) = 0.000% HB3 LEU 123 - HN ARG+ 54 22.92 +/- 1.31 0.001% * 1.0267% (0.93 0.02 0.02) = 0.000% QD LYS+ 33 - HN ASP- 62 18.06 +/- 1.85 0.005% * 0.1921% (0.17 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN ASP- 62 17.37 +/- 0.53 0.006% * 0.1569% (0.14 0.02 0.02) = 0.000% QD LYS+ 33 - HN ARG+ 54 24.57 +/- 1.40 0.001% * 1.0267% (0.93 0.02 0.02) = 0.000% Distance limit 4.15 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 = 3.41, residual support = 28.2: O HB2 CYS 21 - HN CYS 21 2.59 +/- 0.17 99.962% * 99.4019% (0.90 3.41 28.25) = 100.000% kept HB2 PHE 45 - HN CYS 21 10.67 +/- 0.36 0.023% * 0.1138% (0.18 0.02 0.02) = 0.000% QE LYS+ 111 - HN ILE 119 11.80 +/- 0.39 0.012% * 0.0634% (0.10 0.02 0.02) = 0.000% HB2 PHE 45 - HN ILE 119 15.34 +/- 0.57 0.003% * 0.0360% (0.06 0.02 0.02) = 0.000% HB2 CYS 21 - HN ILE 119 21.18 +/- 0.60 0.000% * 0.1842% (0.28 0.02 0.02) = 0.000% QE LYS+ 111 - HN CYS 21 21.61 +/- 0.48 0.000% * 0.2006% (0.31 0.02 0.02) = 0.000% Distance limit 3.33 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 = 28.2: O HB3 CYS 21 - HN CYS 21 3.53 +/- 0.15 99.937% * 98.9093% (0.53 3.32 28.25) = 100.000% kept HG2 MET 96 - HN CYS 21 14.63 +/- 0.66 0.021% * 0.6859% (0.61 0.02 0.02) = 0.000% HG2 MET 96 - HN ILE 119 13.16 +/- 0.62 0.040% * 0.2167% (0.19 0.02 0.02) = 0.000% HB3 CYS 21 - HN ILE 119 22.30 +/- 0.63 0.002% * 0.1880% (0.17 0.02 0.02) = 0.000% Distance limit 3.85 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 = 0.251, support = 0.0187, residual support = 0.157: HG LEU 123 - HN ILE 119 7.13 +/- 0.83 37.782% * 3.5886% (0.32 0.02 0.27) = 55.340% kept QB LYS+ 66 - HN ILE 119 8.04 +/- 0.78 19.774% * 2.1815% (0.19 0.02 0.02) = 17.607% kept HB3 ASP- 105 - HN ILE 119 7.20 +/- 0.44 33.392% * 1.1101% (0.10 0.02 0.02) = 15.130% kept HB VAL 41 - HN CYS 21 13.79 +/- 0.59 0.728% * 9.1141% (0.80 0.02 0.02) = 2.708% kept QB LYS+ 33 - HN CYS 21 11.08 +/- 0.48 2.594% * 2.5341% (0.22 0.02 0.02) = 2.683% kept HG3 PRO 68 - HN ILE 119 14.01 +/- 2.63 1.543% * 1.4786% (0.13 0.02 0.02) = 0.931% QB LYS+ 66 - HN CYS 21 16.44 +/- 0.39 0.245% * 6.9036% (0.61 0.02 0.02) = 0.691% HG12 ILE 103 - HN CYS 21 17.65 +/- 0.60 0.159% * 10.5070% (0.92 0.02 0.02) = 0.682% HB3 PRO 52 - HN ILE 119 15.70 +/- 1.53 0.349% * 3.5886% (0.32 0.02 0.02) = 0.511% HB3 PRO 52 - HN CYS 21 18.74 +/- 0.57 0.110% * 11.3569% (1.00 0.02 0.02) = 0.508% HG2 PRO 93 - HN CYS 21 15.97 +/- 0.76 0.298% * 3.8825% (0.34 0.02 0.02) = 0.472% HG12 ILE 103 - HN ILE 119 15.53 +/- 0.45 0.330% * 3.3201% (0.29 0.02 0.02) = 0.448% HB VAL 41 - HN ILE 119 15.48 +/- 0.59 0.345% * 2.8799% (0.25 0.02 0.02) = 0.405% HG2 ARG+ 54 - HN CYS 21 17.37 +/- 1.68 0.222% * 3.8825% (0.34 0.02 0.02) = 0.352% HG2 PRO 93 - HN ILE 119 13.83 +/- 0.52 0.671% * 1.2268% (0.11 0.02 0.02) = 0.336% HG LEU 123 - HN CYS 21 22.17 +/- 0.66 0.040% * 11.3569% (1.00 0.02 0.02) = 0.186% HG3 PRO 68 - HN CYS 21 19.23 +/- 0.57 0.097% * 4.6793% (0.41 0.02 0.02) = 0.186% HB ILE 103 - HN ILE 119 15.48 +/- 0.47 0.334% * 1.3499% (0.12 0.02 0.02) = 0.184% HB3 GLN 90 - HN CYS 21 17.51 +/- 0.55 0.168% * 1.9934% (0.18 0.02 0.02) = 0.137% HB ILE 103 - HN CYS 21 19.95 +/- 0.58 0.075% * 4.2718% (0.38 0.02 0.02) = 0.131% HB3 ASP- 105 - HN CYS 21 19.56 +/- 0.57 0.083% * 3.5131% (0.31 0.02 0.02) = 0.119% QB LYS+ 102 - HN ILE 119 15.53 +/- 0.44 0.336% * 0.6299% (0.06 0.02 0.02) = 0.086% HG2 ARG+ 54 - HN ILE 119 18.11 +/- 0.92 0.144% * 1.2268% (0.11 0.02 0.02) = 0.072% QB LYS+ 102 - HN CYS 21 20.06 +/- 0.65 0.075% * 1.9934% (0.18 0.02 0.02) = 0.061% QB LYS+ 33 - HN ILE 119 19.78 +/- 0.55 0.080% * 0.8007% (0.07 0.02 0.02) = 0.026% HB3 GLN 90 - HN ILE 119 23.93 +/- 0.39 0.025% * 0.6299% (0.06 0.02 0.02) = 0.006% Distance limit 3.52 A violated in 20 structures by 2.50 A, eliminated. Peak unassigned. Peak 1168 (1.13, 7.93, 121.01 ppm): 14 chemical-shift based assignments, quality = 0.629, support = 4.91, residual support = 98.0: QB ALA 20 - HN CYS 21 3.51 +/- 0.03 54.243% * 57.7117% (0.80 3.81 15.74) = 64.976% kept HG13 ILE 119 - HN ILE 119 3.74 +/- 0.81 41.487% * 40.6690% (0.31 6.95 250.57) = 35.020% kept QG2 VAL 107 - HN ILE 119 5.87 +/- 0.28 2.835% * 0.0266% (0.07 0.02 0.02) = 0.002% HG2 LYS+ 121 - HN ILE 119 7.06 +/- 0.18 0.841% * 0.0491% (0.13 0.02 0.37) = 0.001% QG1 VAL 24 - HN CYS 21 8.61 +/- 0.56 0.274% * 0.1167% (0.31 0.02 0.02) = 0.001% HB3 LEU 31 - HN CYS 21 11.87 +/- 0.47 0.038% * 0.3647% (0.97 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN ILE 119 9.09 +/- 0.99 0.261% * 0.0491% (0.13 0.02 0.02) = 0.000% HG13 ILE 119 - HN CYS 21 18.24 +/- 0.61 0.003% * 0.3705% (0.98 0.02 0.02) = 0.000% QG2 VAL 107 - HN CYS 21 14.38 +/- 0.43 0.012% * 0.0841% (0.22 0.02 0.02) = 0.000% QB ALA 20 - HN ILE 119 17.74 +/- 0.58 0.003% * 0.0956% (0.25 0.02 0.02) = 0.000% HB3 LEU 31 - HN ILE 119 20.05 +/- 0.69 0.002% * 0.1153% (0.30 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN CYS 21 22.54 +/- 1.31 0.001% * 0.1554% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN CYS 21 22.57 +/- 1.10 0.001% * 0.1554% (0.41 0.02 0.02) = 0.000% QG1 VAL 24 - HN ILE 119 22.51 +/- 0.88 0.001% * 0.0369% (0.10 0.02 0.02) = 0.000% Distance limit 3.46 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 = 0.486, support = 1.44, residual support = 2.47: QD2 LEU 73 - HN CYS 21 5.52 +/- 0.44 30.054% * 71.2552% (0.57 1.64 3.16) = 75.480% kept QD1 ILE 19 - HN CYS 21 5.18 +/- 0.43 42.792% * 15.1765% (0.22 0.89 0.36) = 22.890% kept QG2 VAL 18 - HN CYS 21 7.34 +/- 0.59 5.365% * 5.9792% (0.65 0.12 0.02) = 1.131% kept QG2 THR 46 - HN CYS 21 6.51 +/- 0.40 10.648% * 0.8084% (0.53 0.02 0.02) = 0.303% QG1 VAL 43 - HN CYS 21 8.61 +/- 0.32 1.913% * 1.3328% (0.87 0.02 0.02) = 0.090% HG LEU 31 - HN CYS 21 9.35 +/- 0.56 1.222% * 1.1157% (0.73 0.02 0.02) = 0.048% QD1 ILE 56 - HN ILE 119 6.95 +/- 0.28 6.951% * 0.1499% (0.10 0.02 0.02) = 0.037% QG1 VAL 41 - HN CYS 21 12.61 +/- 0.31 0.190% * 1.5061% (0.98 0.02 0.02) = 0.010% QG2 VAL 18 - HN ILE 119 11.98 +/- 0.52 0.268% * 0.3141% (0.20 0.02 0.02) = 0.003% QG1 VAL 43 - HN ILE 119 12.70 +/- 0.35 0.183% * 0.4211% (0.27 0.02 0.02) = 0.003% QG1 VAL 41 - HN ILE 119 13.93 +/- 0.35 0.105% * 0.4759% (0.31 0.02 0.02) = 0.002% QD1 ILE 56 - HN CYS 21 14.26 +/- 0.66 0.093% * 0.4742% (0.31 0.02 0.02) = 0.002% QD2 LEU 73 - HN ILE 119 14.00 +/- 0.98 0.118% * 0.2749% (0.18 0.02 0.02) = 0.001% QG2 THR 46 - HN ILE 119 15.21 +/- 0.77 0.066% * 0.2554% (0.17 0.02 0.02) = 0.001% HG LEU 31 - HN ILE 119 20.18 +/- 0.84 0.012% * 0.3526% (0.23 0.02 0.02) = 0.000% QD1 ILE 19 - HN ILE 119 18.17 +/- 0.41 0.021% * 0.1081% (0.07 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 1 structures by 0.30 A, kept. Peak 1170 (0.57, 7.93, 121.01 ppm): 16 chemical-shift based assignments, quality = 0.359, support = 3.13, residual support = 4.08: QD1 LEU 73 - HN CYS 21 5.26 +/- 0.50 9.828% * 54.5415% (0.53 3.60 3.16) = 46.201% kept QD2 LEU 115 - HN ILE 119 4.34 +/- 0.52 32.128% * 8.6650% (0.07 4.28 8.36) = 23.995% kept QD1 LEU 80 - HN CYS 21 5.86 +/- 1.48 11.186% * 17.5289% (0.45 1.36 2.38) = 16.900% kept QD2 LEU 80 - HN CYS 21 5.58 +/- 0.65 8.343% * 11.3334% (0.20 1.99 2.38) = 8.149% kept QD1 LEU 63 - HN ILE 119 5.33 +/- 0.45 8.719% * 5.7011% (0.17 1.19 0.35) = 4.284% kept QD2 LEU 63 - HN ILE 119 4.51 +/- 0.78 29.327% * 0.1815% (0.32 0.02 0.35) = 0.459% QG2 VAL 41 - HN CYS 21 10.21 +/- 0.30 0.177% * 0.3724% (0.65 0.02 0.02) = 0.006% QD1 LEU 63 - HN CYS 21 11.43 +/- 0.56 0.091% * 0.3029% (0.53 0.02 0.02) = 0.002% QD2 LEU 63 - HN CYS 21 13.21 +/- 0.57 0.039% * 0.5744% (1.00 0.02 0.02) = 0.002% QD2 LEU 98 - HN CYS 21 11.87 +/- 0.50 0.074% * 0.2581% (0.45 0.02 0.02) = 0.002% QG2 VAL 41 - HN ILE 119 14.09 +/- 0.36 0.024% * 0.1177% (0.20 0.02 0.02) = 0.000% QD2 LEU 98 - HN ILE 119 13.54 +/- 0.24 0.031% * 0.0816% (0.14 0.02 0.02) = 0.000% QD1 LEU 73 - HN ILE 119 15.32 +/- 0.58 0.016% * 0.0957% (0.17 0.02 0.02) = 0.000% QD2 LEU 115 - HN CYS 21 16.31 +/- 0.88 0.010% * 0.1282% (0.22 0.02 0.02) = 0.000% QD1 LEU 80 - HN ILE 119 20.15 +/- 1.06 0.003% * 0.0816% (0.14 0.02 0.02) = 0.000% QD2 LEU 80 - HN ILE 119 20.03 +/- 0.63 0.003% * 0.0360% (0.06 0.02 0.02) = 0.000% Distance limit 4.37 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 = 0.287, support = 5.38, residual support = 36.6: HN THR 118 - HN ILE 119 2.65 +/- 0.10 95.984% * 49.8855% (0.28 5.47 37.42) = 96.365% kept HN GLN 116 - HN ILE 119 4.56 +/- 0.13 3.744% * 48.1985% (0.53 2.79 14.48) = 3.632% kept HN GLU- 114 - HN ILE 119 7.51 +/- 0.19 0.191% * 0.6203% (0.95 0.02 0.02) = 0.002% HN PHE 60 - HN ILE 119 9.11 +/- 0.39 0.062% * 0.0887% (0.14 0.02 0.02) = 0.000% HN LEU 71 - HN ILE 119 14.10 +/- 0.61 0.004% * 0.6203% (0.95 0.02 0.02) = 0.000% HN LEU 71 - HN CYS 21 13.12 +/- 0.39 0.007% * 0.1960% (0.30 0.02 0.02) = 0.000% HN PHE 60 - HN CYS 21 13.45 +/- 0.95 0.007% * 0.0280% (0.04 0.02 0.02) = 0.000% HN GLU- 114 - HN CYS 21 22.57 +/- 0.57 0.000% * 0.1960% (0.30 0.02 0.02) = 0.000% HN GLN 116 - HN CYS 21 21.52 +/- 0.70 0.000% * 0.1090% (0.17 0.02 0.02) = 0.000% HN THR 118 - HN CYS 21 21.25 +/- 0.59 0.000% * 0.0576% (0.09 0.02 0.02) = 0.000% Distance limit 3.18 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 = 0.361, support = 2.8, residual support = 15.3: QE PHE 59 - HN ILE 119 3.19 +/- 0.48 92.894% * 24.2645% (0.22 2.97 17.04) = 82.081% kept HN HIS 122 - HN ILE 119 5.18 +/- 0.13 6.653% * 73.9408% (1.00 2.02 7.54) = 17.913% kept HN PHE 59 - HN ILE 119 8.27 +/- 0.28 0.410% * 0.4158% (0.57 0.02 17.04) = 0.006% HH2 TRP 87 - HN CYS 21 13.79 +/- 0.51 0.018% * 0.2316% (0.32 0.02 0.02) = 0.000% HH2 TRP 87 - HN ILE 119 19.48 +/- 0.62 0.002% * 0.7328% (1.00 0.02 0.02) = 0.000% HN PHE 59 - HN CYS 21 16.22 +/- 0.97 0.007% * 0.1314% (0.18 0.02 0.02) = 0.000% QE PHE 59 - HN CYS 21 14.39 +/- 0.84 0.015% * 0.0517% (0.07 0.02 0.02) = 0.000% HN HIS 122 - HN CYS 21 20.10 +/- 0.54 0.002% * 0.2316% (0.32 0.02 0.02) = 0.000% Distance limit 3.99 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 = 3.01, residual support = 15.7: HN ALA 20 - HN CYS 21 4.20 +/- 0.03 99.993% * 99.7903% (0.95 3.01 15.74) = 100.000% kept HN ALA 20 - HN ILE 119 20.83 +/- 0.56 0.007% * 0.2097% (0.30 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 1175 (7.42, 7.92, 121.27 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.97, residual support = 49.1: T HN ALA 120 - HN ILE 119 2.75 +/- 0.07 97.527% * 99.4047% (1.00 10.00 5.97 49.08) = 99.998% kept HE21 GLN 116 - HN ILE 119 5.34 +/- 0.76 2.404% * 0.0796% (0.80 1.00 0.02 14.48) = 0.002% HN ALA 57 - HN ILE 119 11.94 +/- 0.59 0.016% * 0.0722% (0.73 1.00 0.02 0.02) = 0.000% HN ALA 124 - HN ILE 119 10.64 +/- 0.30 0.030% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% T HN ALA 120 - HN CYS 21 22.17 +/- 0.55 0.000% * 0.3141% (0.32 10.00 0.02 0.02) = 0.000% HE21 GLN 17 - HN CYS 21 12.92 +/- 1.79 0.017% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% HN ALA 57 - HN CYS 21 15.68 +/- 1.02 0.003% * 0.0228% (0.23 1.00 0.02 0.02) = 0.000% HE21 GLN 17 - HN ILE 119 20.02 +/- 1.36 0.001% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HE21 GLN 116 - HN CYS 21 22.87 +/- 1.54 0.000% * 0.0252% (0.25 1.00 0.02 0.02) = 0.000% HE21 GLN 90 - HN CYS 21 18.80 +/- 1.56 0.001% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HE21 GLN 90 - HN ILE 119 25.50 +/- 1.70 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HN ALA 124 - HN CYS 21 23.74 +/- 0.94 0.000% * 0.0078% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 3.23 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 = 5.4, residual support = 37.4: HB THR 118 - HN ILE 119 3.12 +/- 0.11 99.932% * 98.0824% (0.98 5.40 37.42) = 100.000% kept HB3 SER 82 - HN CYS 21 11.87 +/- 0.50 0.034% * 0.0482% (0.13 0.02 0.02) = 0.000% HA ILE 89 - HN CYS 21 15.52 +/- 0.55 0.007% * 0.1051% (0.28 0.02 0.02) = 0.000% HB THR 39 - HN CYS 21 15.07 +/- 0.47 0.008% * 0.0895% (0.24 0.02 0.02) = 0.000% HB THR 39 - HN ILE 119 18.26 +/- 0.43 0.003% * 0.2833% (0.76 0.02 0.02) = 0.000% QB SER 13 - HN CYS 21 16.03 +/- 1.37 0.007% * 0.0851% (0.23 0.02 0.02) = 0.000% HA ILE 89 - HN ILE 119 20.12 +/- 0.56 0.001% * 0.3325% (0.90 0.02 0.02) = 0.000% HB3 SER 37 - HN CYS 21 16.80 +/- 0.60 0.004% * 0.1051% (0.28 0.02 0.02) = 0.000% HB3 SER 37 - HN ILE 119 21.43 +/- 0.50 0.001% * 0.3325% (0.90 0.02 0.02) = 0.000% HB THR 118 - HN CYS 21 19.22 +/- 0.66 0.002% * 0.1148% (0.31 0.02 0.02) = 0.000% QB SER 13 - HN ILE 119 22.92 +/- 1.39 0.001% * 0.2692% (0.73 0.02 0.02) = 0.000% HB3 SER 82 - HN ILE 119 26.68 +/- 0.55 0.000% * 0.1524% (0.41 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 1178 (2.26, 7.92, 121.27 ppm): 20 chemical-shift based assignments, quality = 0.897, support = 7.49, residual support = 250.6: HG12 ILE 119 - HN ILE 119 2.95 +/- 0.43 98.251% * 97.6259% (0.90 7.49 250.57) = 99.999% kept HB2 ASP- 44 - HN CYS 21 7.61 +/- 0.64 0.515% * 0.0824% (0.28 0.02 0.02) = 0.000% HB2 ASP- 105 - HN ILE 119 6.91 +/- 0.46 0.837% * 0.0393% (0.14 0.02 0.02) = 0.000% HB3 PHE 72 - HN CYS 21 9.02 +/- 0.59 0.158% * 0.0886% (0.30 0.02 0.02) = 0.000% HB3 PHE 72 - HN ILE 119 13.10 +/- 0.90 0.020% * 0.2805% (0.97 0.02 0.02) = 0.000% QG GLU- 14 - HN CYS 21 11.28 +/- 1.50 0.066% * 0.0848% (0.29 0.02 0.02) = 0.000% HB2 ASP- 44 - HN ILE 119 12.98 +/- 0.63 0.020% * 0.2607% (0.90 0.02 0.02) = 0.000% HB2 GLU- 29 - HN CYS 21 10.39 +/- 0.95 0.079% * 0.0483% (0.17 0.02 0.02) = 0.000% QG GLU- 15 - HN CYS 21 12.58 +/- 1.34 0.030% * 0.0736% (0.25 0.02 0.02) = 0.000% QG GLN 90 - HN CYS 21 15.42 +/- 1.09 0.007% * 0.0910% (0.31 0.02 0.02) = 0.000% QG GLU- 15 - HN ILE 119 18.08 +/- 1.33 0.003% * 0.2328% (0.80 0.02 0.02) = 0.000% HG3 MET 92 - HN ILE 119 18.69 +/- 0.81 0.002% * 0.1195% (0.41 0.02 0.02) = 0.000% QG GLU- 14 - HN ILE 119 21.28 +/- 0.86 0.001% * 0.2683% (0.92 0.02 0.02) = 0.000% QG GLN 90 - HN ILE 119 21.53 +/- 1.06 0.001% * 0.2881% (0.99 0.02 0.02) = 0.000% HG12 ILE 119 - HN CYS 21 18.38 +/- 1.02 0.003% * 0.0824% (0.28 0.02 0.02) = 0.000% HG3 MET 92 - HN CYS 21 17.79 +/- 1.09 0.003% * 0.0378% (0.13 0.02 0.02) = 0.000% QB MET 11 - HN CYS 21 20.76 +/- 2.99 0.003% * 0.0313% (0.11 0.02 0.02) = 0.000% HB2 GLU- 29 - HN ILE 119 26.23 +/- 0.87 0.000% * 0.1529% (0.53 0.02 0.02) = 0.000% QB MET 11 - HN ILE 119 26.90 +/- 2.60 0.000% * 0.0992% (0.34 0.02 0.02) = 0.000% HB2 ASP- 105 - HN CYS 21 19.63 +/- 0.47 0.001% * 0.0124% (0.04 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.10 A, kept. Peak 1179 (2.04, 7.92, 121.27 ppm): 24 chemical-shift based assignments, quality = 0.923, support = 7.53, residual support = 250.6: O HB ILE 119 - HN ILE 119 2.17 +/- 0.21 99.779% * 97.4797% (0.92 7.53 250.57) = 100.000% kept HG3 GLN 30 - HN CYS 21 7.26 +/- 0.74 0.102% * 0.0878% (0.31 0.02 0.02) = 0.000% HB2 GLN 30 - HN CYS 21 7.52 +/- 0.48 0.077% * 0.0818% (0.29 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN ILE 119 9.64 +/- 0.48 0.015% * 0.1152% (0.41 0.02 0.02) = 0.000% HB VAL 108 - HN ILE 119 12.54 +/- 0.33 0.003% * 0.2035% (0.73 0.02 0.02) = 0.000% HB3 PRO 68 - HN ILE 119 14.80 +/- 1.94 0.002% * 0.2035% (0.73 0.02 0.02) = 0.000% HB2 GLN 17 - HN CYS 21 10.50 +/- 0.34 0.009% * 0.0302% (0.11 0.02 0.02) = 0.000% HB2 PRO 93 - HN ILE 119 14.21 +/- 0.41 0.001% * 0.0956% (0.34 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN ILE 119 17.38 +/- 0.71 0.000% * 0.1813% (0.65 0.02 0.02) = 0.000% QB GLU- 15 - HN CYS 21 12.97 +/- 0.59 0.003% * 0.0302% (0.11 0.02 0.02) = 0.000% HB2 PRO 93 - HN CYS 21 13.18 +/- 0.81 0.002% * 0.0302% (0.11 0.02 0.02) = 0.000% HB3 GLU- 25 - HN CYS 21 12.01 +/- 0.30 0.004% * 0.0175% (0.06 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ILE 119 20.24 +/- 0.28 0.000% * 0.2705% (0.97 0.02 0.02) = 0.000% HB2 GLN 30 - HN ILE 119 20.27 +/- 0.68 0.000% * 0.2588% (0.92 0.02 0.02) = 0.000% HB2 GLN 17 - HN ILE 119 18.04 +/- 0.78 0.000% * 0.0956% (0.34 0.02 0.02) = 0.000% QB GLU- 15 - HN ILE 119 18.03 +/- 0.86 0.000% * 0.0956% (0.34 0.02 0.02) = 0.000% HG3 GLN 30 - HN ILE 119 22.49 +/- 0.84 0.000% * 0.2778% (0.99 0.02 0.02) = 0.000% HB VAL 108 - HN CYS 21 17.88 +/- 1.18 0.000% * 0.0643% (0.23 0.02 0.02) = 0.000% HB3 PRO 68 - HN CYS 21 18.62 +/- 1.80 0.000% * 0.0643% (0.23 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN CYS 21 18.87 +/- 1.19 0.000% * 0.0573% (0.20 0.02 0.02) = 0.000% HB ILE 119 - HN CYS 21 20.56 +/- 0.65 0.000% * 0.0818% (0.29 0.02 0.02) = 0.000% HB3 GLU- 100 - HN CYS 21 21.63 +/- 0.96 0.000% * 0.0855% (0.30 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN CYS 21 22.63 +/- 0.54 0.000% * 0.0364% (0.13 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ILE 119 29.70 +/- 0.45 0.000% * 0.0555% (0.20 0.02 0.02) = 0.000% Distance limit 2.93 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 = 0.885, support = 6.5, residual support = 219.0: HG13 ILE 119 - HN ILE 119 3.74 +/- 0.81 37.950% * 84.5742% (0.99 6.95 250.57) = 86.732% kept QB ALA 20 - HN CYS 21 3.51 +/- 0.03 45.153% * 8.9767% (0.19 3.81 15.74) = 10.953% kept QG1 VAL 107 - HN ILE 119 4.28 +/- 0.23 15.701% * 5.4514% (0.20 2.24 0.02) = 2.313% kept HG2 LYS+ 121 - HN ILE 119 7.06 +/- 0.18 0.701% * 0.0612% (0.25 0.02 0.37) = 0.001% HD3 LYS+ 112 - HN ILE 119 9.09 +/- 0.99 0.220% * 0.1490% (0.61 0.02 0.02) = 0.001% QG1 VAL 24 - HN CYS 21 8.61 +/- 0.56 0.229% * 0.0378% (0.15 0.02 0.02) = 0.000% HB3 LEU 31 - HN CYS 21 11.87 +/- 0.47 0.032% * 0.0774% (0.32 0.02 0.02) = 0.000% QB ALA 20 - HN ILE 119 17.74 +/- 0.58 0.003% * 0.1490% (0.61 0.02 0.02) = 0.000% HB3 LEU 31 - HN ILE 119 20.05 +/- 0.69 0.001% * 0.2451% (1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HN CYS 21 18.24 +/- 0.61 0.002% * 0.0769% (0.31 0.02 0.02) = 0.000% QG1 VAL 107 - HN CYS 21 15.27 +/- 0.41 0.007% * 0.0154% (0.06 0.02 0.02) = 0.000% QG1 VAL 24 - HN ILE 119 22.51 +/- 0.88 0.001% * 0.1196% (0.49 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN CYS 21 22.54 +/- 1.31 0.001% * 0.0471% (0.19 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN CYS 21 22.57 +/- 1.10 0.001% * 0.0194% (0.08 0.02 0.02) = 0.000% Distance limit 3.38 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 = 0.509, support = 0.0196, residual support = 4.08: HG3 LYS+ 74 - HN CYS 21 5.69 +/- 0.59 51.915% * 3.7747% (0.23 0.02 9.81) = 36.167% kept QD1 LEU 67 - HN ILE 119 9.11 +/- 2.70 11.880% * 15.1858% (0.92 0.02 0.02) = 33.298% kept HB VAL 75 - HN CYS 21 6.30 +/- 0.49 28.816% * 3.9726% (0.24 0.02 2.48) = 21.128% kept QD2 LEU 40 - HN ILE 119 9.88 +/- 0.17 1.783% * 15.5616% (0.95 0.02 0.02) = 5.120% kept QG2 ILE 103 - HN ILE 119 11.05 +/- 0.47 0.921% * 13.7407% (0.84 0.02 0.02) = 2.335% kept QD2 LEU 71 - HN CYS 21 9.12 +/- 0.70 3.304% * 1.2962% (0.08 0.02 0.02) = 0.790% QD1 LEU 67 - HN CYS 21 13.24 +/- 1.36 0.369% * 4.7985% (0.29 0.02 0.02) = 0.326% QD2 LEU 40 - HN CYS 21 14.51 +/- 0.59 0.186% * 4.9173% (0.30 0.02 0.02) = 0.169% QD1 ILE 103 - HN ILE 119 13.33 +/- 0.52 0.308% * 2.8810% (0.18 0.02 0.02) = 0.164% HG3 LYS+ 74 - HN ILE 119 17.18 +/- 1.00 0.072% * 11.9456% (0.73 0.02 0.02) = 0.158% HB VAL 75 - HN ILE 119 17.87 +/- 0.99 0.056% * 12.5720% (0.76 0.02 0.02) = 0.130% QD2 LEU 71 - HN ILE 119 14.94 +/- 0.50 0.152% * 4.1020% (0.25 0.02 0.02) = 0.115% QG2 ILE 103 - HN CYS 21 16.18 +/- 0.55 0.092% * 4.3419% (0.26 0.02 0.02) = 0.074% QD1 ILE 103 - HN CYS 21 15.07 +/- 0.62 0.146% * 0.9104% (0.06 0.02 0.02) = 0.025% Distance limit 3.44 A violated in 20 structures by 1.61 A, eliminated. Peak unassigned. Peak 1182 (0.21, 7.92, 121.27 ppm): 2 chemical-shift based assignments, quality = 0.566, support = 6.48, residual support = 37.4: QG2 THR 118 - HN ILE 119 3.41 +/- 0.38 99.982% * 99.9026% (0.57 6.48 37.42) = 100.000% kept QG2 THR 118 - HN CYS 21 14.80 +/- 0.44 0.018% * 0.0974% (0.18 0.02 0.02) = 0.000% Distance limit 4.17 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 = 0.805, support = 3.36, residual support = 43.9: QB ALA 120 - HN ILE 119 4.30 +/- 0.08 58.647% * 62.6881% (0.80 3.73 49.08) = 87.294% kept HG LEU 115 - HN ILE 119 5.49 +/- 0.69 17.225% * 16.4211% (0.80 0.98 8.36) = 6.716% kept HB3 LEU 115 - HN ILE 119 5.33 +/- 0.48 17.878% * 12.9912% (0.95 0.65 8.36) = 5.515% kept HG LEU 73 - HN CYS 21 6.96 +/- 0.52 3.630% * 5.3744% (0.15 1.67 3.16) = 0.463% QG LYS+ 66 - HN ILE 119 7.97 +/- 0.60 1.617% * 0.1294% (0.31 0.02 0.02) = 0.005% HG LEU 67 - HN ILE 119 11.81 +/- 3.14 0.429% * 0.4157% (0.99 0.02 0.02) = 0.004% HG LEU 40 - HN ILE 119 11.75 +/- 0.79 0.157% * 0.3967% (0.95 0.02 0.02) = 0.001% HB3 LEU 40 - HN ILE 119 13.03 +/- 0.57 0.079% * 0.2375% (0.57 0.02 0.02) = 0.000% HB3 LEU 67 - HN ILE 119 12.26 +/- 2.06 0.178% * 0.0735% (0.18 0.02 0.02) = 0.000% HG LEU 73 - HN ILE 119 16.31 +/- 0.58 0.020% * 0.2041% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ILE 119 18.53 +/- 1.65 0.012% * 0.2544% (0.61 0.02 0.02) = 0.000% HG LEU 40 - HN CYS 21 16.12 +/- 1.07 0.023% * 0.1254% (0.30 0.02 0.02) = 0.000% HG LEU 67 - HN CYS 21 16.76 +/- 1.48 0.020% * 0.1314% (0.31 0.02 0.02) = 0.000% HB3 LEU 115 - HN CYS 21 17.60 +/- 0.70 0.013% * 0.1254% (0.30 0.02 0.02) = 0.000% HB3 LEU 40 - HN CYS 21 16.36 +/- 1.00 0.021% * 0.0750% (0.18 0.02 0.02) = 0.000% HG LEU 115 - HN CYS 21 19.64 +/- 1.29 0.007% * 0.1061% (0.25 0.02 0.02) = 0.000% QG LYS+ 66 - HN CYS 21 16.90 +/- 0.63 0.016% * 0.0409% (0.10 0.02 0.02) = 0.000% QB ALA 120 - HN CYS 21 20.44 +/- 0.45 0.005% * 0.1061% (0.25 0.02 0.02) = 0.000% HB3 LEU 67 - HN CYS 21 16.28 +/- 0.98 0.022% * 0.0232% (0.06 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN CYS 21 22.88 +/- 0.99 0.003% * 0.0804% (0.19 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.16 A, kept. Peak 1184 (0.13, 7.93, 121.01 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 1.73, residual support = 2.48: QG2 VAL 75 - HN CYS 21 4.28 +/- 0.20 97.765% * 98.2267% (1.00 1.73 2.48) = 99.989% kept QG2 VAL 42 - HN ILE 119 8.50 +/- 0.54 1.741% * 0.3397% (0.30 0.02 0.02) = 0.006% QG2 VAL 42 - HN CYS 21 10.94 +/- 0.85 0.441% * 1.0752% (0.95 0.02 0.02) = 0.005% QG2 VAL 75 - HN ILE 119 15.16 +/- 0.54 0.052% * 0.3584% (0.32 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.08 A, kept. Peak 1185 (1.15, 8.71, 131.46 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 3.74, residual support = 15.2: O QB ALA 20 - HN ALA 20 2.30 +/- 0.07 99.996% * 98.1193% (0.84 3.74 15.25) = 100.000% kept QG2 VAL 107 - HN ALA 20 15.84 +/- 0.44 0.001% * 0.5636% (0.90 0.02 0.02) = 0.000% HB3 LEU 31 - HN ALA 20 13.84 +/- 0.37 0.002% * 0.1940% (0.31 0.02 0.02) = 0.000% HG13 ILE 119 - HN ALA 20 18.24 +/- 0.68 0.000% * 0.2144% (0.34 0.02 0.02) = 0.000% HG13 ILE 103 - HN ALA 20 19.56 +/- 0.46 0.000% * 0.2817% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN ALA 20 23.45 +/- 1.22 0.000% * 0.6270% (1.00 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 1186 (0.69, 8.71, 131.46 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 3.69, residual support = 25.6: QG2 ILE 19 - HN ALA 20 2.67 +/- 0.21 99.996% * 99.7557% (0.99 3.69 25.57) = 100.000% kept QD1 LEU 98 - HN ALA 20 14.63 +/- 0.63 0.004% * 0.2443% (0.45 0.02 0.02) = 0.000% Distance limit 3.65 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 = 5.73, residual support = 168.8: O HB ILE 19 - HN ILE 19 2.15 +/- 0.13 99.673% * 97.9514% (0.97 5.73 168.83) = 99.999% kept HB2 GLN 17 - HN ILE 19 5.83 +/- 0.25 0.286% * 0.2574% (0.73 0.02 0.02) = 0.001% QB GLU- 15 - HN ILE 19 8.33 +/- 0.60 0.033% * 0.2574% (0.73 0.02 0.02) = 0.000% HG2 PRO 68 - HN ILE 19 13.36 +/- 0.73 0.002% * 0.3273% (0.92 0.02 0.02) = 0.000% HB3 PRO 68 - HN ILE 19 12.65 +/- 1.80 0.004% * 0.1209% (0.34 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ILE 19 16.28 +/- 0.49 0.001% * 0.3179% (0.90 0.02 0.02) = 0.000% QB GLU- 114 - HN ILE 19 17.86 +/- 0.67 0.000% * 0.3514% (0.99 0.02 0.02) = 0.000% HG3 PRO 58 - HN ILE 19 16.32 +/- 0.76 0.001% * 0.0986% (0.28 0.02 0.02) = 0.000% HB2 LEU 115 - HN ILE 19 16.49 +/- 0.82 0.001% * 0.0884% (0.25 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN ILE 19 21.51 +/- 0.45 0.000% * 0.2293% (0.65 0.02 0.02) = 0.000% Distance limit 3.30 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 = 0.724, support = 5.74, residual support = 158.3: HG12 ILE 19 - HN ILE 19 3.86 +/- 0.26 71.577% * 74.0662% (0.73 6.05 168.83) = 93.615% kept HG LEU 73 - HN ILE 19 5.09 +/- 0.46 16.596% * 18.7189% (0.80 1.39 5.43) = 5.486% kept HB3 LYS+ 74 - HN ILE 19 5.51 +/- 0.43 10.102% * 4.9967% (0.18 1.69 9.67) = 0.891% QB ALA 61 - HN ILE 19 8.26 +/- 0.65 0.879% * 0.3253% (0.97 0.02 0.02) = 0.005% HB3 LEU 67 - HN ILE 19 10.57 +/- 1.17 0.226% * 0.3371% (1.00 0.02 0.02) = 0.001% QG LYS+ 66 - HN ILE 19 12.16 +/- 0.55 0.078% * 0.3189% (0.95 0.02 0.02) = 0.000% HG LEU 80 - HN ILE 19 12.18 +/- 0.84 0.084% * 0.2816% (0.84 0.02 0.02) = 0.000% HG LEU 67 - HN ILE 19 11.17 +/- 1.95 0.275% * 0.0750% (0.22 0.02 0.02) = 0.000% HG LEU 40 - HN ILE 19 12.33 +/- 0.97 0.075% * 0.1040% (0.31 0.02 0.02) = 0.000% QB ALA 110 - HN ILE 19 15.07 +/- 0.75 0.022% * 0.2699% (0.80 0.02 0.02) = 0.000% HB2 LEU 80 - HN ILE 19 12.91 +/- 0.57 0.055% * 0.1040% (0.31 0.02 0.02) = 0.000% HB3 LEU 115 - HN ILE 19 15.33 +/- 0.50 0.019% * 0.1040% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ILE 19 18.55 +/- 2.38 0.009% * 0.0667% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ILE 19 21.40 +/- 0.97 0.003% * 0.2315% (0.69 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.11 A, kept. Peak 1189 (1.24, 8.93, 131.32 ppm): 11 chemical-shift based assignments, quality = 0.965, support = 5.73, residual support = 168.8: HG13 ILE 19 - HN ILE 19 3.77 +/- 0.19 93.363% * 97.9363% (0.97 5.73 168.83) = 99.977% kept HG2 LYS+ 74 - HN ILE 19 7.30 +/- 0.84 2.888% * 0.3513% (0.99 0.02 9.67) = 0.011% HG LEU 71 - HN ILE 19 7.58 +/- 1.22 2.565% * 0.3474% (0.98 0.02 0.02) = 0.010% QG2 THR 39 - HN ILE 19 9.15 +/- 0.55 0.515% * 0.2435% (0.69 0.02 0.02) = 0.001% QB ALA 34 - HN ILE 19 9.19 +/- 0.43 0.482% * 0.0480% (0.14 0.02 0.02) = 0.000% QG2 ILE 56 - HN ILE 19 11.38 +/- 0.96 0.143% * 0.0884% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN ILE 19 17.06 +/- 1.09 0.012% * 0.3536% (1.00 0.02 0.02) = 0.000% QB ALA 91 - HN ILE 19 16.56 +/- 0.41 0.014% * 0.2435% (0.69 0.02 0.02) = 0.000% HG12 ILE 89 - HN ILE 19 17.51 +/- 0.76 0.010% * 0.1330% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ILE 19 18.99 +/- 0.57 0.006% * 0.1457% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 111 - HN ILE 19 21.79 +/- 0.51 0.003% * 0.1094% (0.31 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.07 A, kept. Peak 1190 (0.84, 8.93, 131.32 ppm): 6 chemical-shift based assignments, quality = 0.341, support = 4.82, residual support = 22.3: QG1 VAL 18 - HN ILE 19 2.59 +/- 0.30 98.367% * 96.3704% (0.34 4.82 22.31) = 99.986% kept QD1 LEU 71 - HN ILE 19 6.28 +/- 1.26 1.572% * 0.8053% (0.69 0.02 0.02) = 0.013% QG1 VAL 70 - HN ILE 19 9.54 +/- 1.06 0.052% * 0.5256% (0.45 0.02 0.02) = 0.000% QD1 LEU 123 - HN ILE 19 13.76 +/- 0.96 0.005% * 0.8053% (0.69 0.02 0.02) = 0.000% QD2 LEU 123 - HN ILE 19 15.02 +/- 0.75 0.003% * 0.3619% (0.31 0.02 0.02) = 0.000% HB3 LEU 104 - HN ILE 19 18.13 +/- 0.51 0.001% * 1.1315% (0.97 0.02 0.02) = 0.000% Distance limit 3.36 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 = 0.777, support = 4.44, residual support = 48.0: QG2 VAL 18 - HN ILE 19 4.02 +/- 0.25 21.559% * 57.3385% (0.97 4.83 22.31) = 65.800% kept QD1 ILE 19 - HN ILE 19 4.46 +/- 0.07 9.598% * 37.6842% (0.57 5.41 168.83) = 19.253% kept QD2 LEU 73 - HN ILE 19 3.20 +/- 0.77 68.346% * 4.1073% (0.22 1.50 5.43) = 14.942% kept QG1 VAL 43 - HN ILE 19 8.60 +/- 0.43 0.219% * 0.2438% (0.99 0.02 0.02) = 0.003% QG2 THR 46 - HN ILE 19 8.93 +/- 0.48 0.173% * 0.2206% (0.90 0.02 0.02) = 0.002% QG1 VAL 41 - HN ILE 19 10.90 +/- 0.31 0.045% * 0.2206% (0.90 0.02 0.02) = 0.001% HG LEU 31 - HN ILE 19 10.60 +/- 0.44 0.056% * 0.0839% (0.34 0.02 0.02) = 0.000% QD2 LEU 104 - HN ILE 19 15.94 +/- 0.42 0.005% * 0.1011% (0.41 0.02 0.02) = 0.000% Distance limit 3.44 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 = 0.707, support = 4.29, residual support = 25.0: HG12 ILE 19 - HN ALA 20 4.27 +/- 0.61 66.195% * 88.8666% (0.73 4.39 25.57) = 96.474% kept HB3 LYS+ 74 - HN ALA 20 4.96 +/- 0.38 30.425% * 7.0190% (0.18 1.44 8.20) = 3.502% kept HG LEU 73 - HN ALA 20 7.93 +/- 0.50 2.163% * 0.4463% (0.80 0.02 0.02) = 0.016% QB ALA 61 - HN ALA 20 10.21 +/- 0.73 0.453% * 0.5380% (0.97 0.02 0.02) = 0.004% HG LEU 80 - HN ALA 20 10.67 +/- 0.81 0.353% * 0.4656% (0.84 0.02 0.02) = 0.003% HB2 LEU 80 - HN ALA 20 11.53 +/- 0.67 0.217% * 0.1720% (0.31 0.02 0.02) = 0.001% HB3 LEU 67 - HN ALA 20 14.85 +/- 1.24 0.045% * 0.5574% (1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HN ALA 20 15.69 +/- 0.57 0.030% * 0.5273% (0.95 0.02 0.02) = 0.000% QB ALA 110 - HN ALA 20 16.56 +/- 0.66 0.022% * 0.4463% (0.80 0.02 0.02) = 0.000% HG LEU 67 - HN ALA 20 15.34 +/- 2.29 0.057% * 0.1241% (0.22 0.02 0.02) = 0.000% HG LEU 40 - HN ALA 20 16.55 +/- 0.94 0.022% * 0.1720% (0.31 0.02 0.02) = 0.000% HB3 LEU 115 - HN ALA 20 18.63 +/- 0.61 0.011% * 0.1720% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ALA 20 24.73 +/- 0.85 0.002% * 0.3829% (0.69 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ALA 20 22.72 +/- 2.39 0.004% * 0.1103% (0.20 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.01 A, kept. Peak 1193 (1.43, 7.93, 121.01 ppm): 28 chemical-shift based assignments, quality = 0.252, support = 2.61, residual support = 8.75: HB3 LYS+ 74 - HN CYS 21 3.58 +/- 0.43 77.252% * 11.8674% (0.18 2.76 9.81) = 85.549% kept HG LEU 73 - HN CYS 21 6.96 +/- 0.52 1.985% * 32.7897% (0.80 1.67 3.16) = 6.074% kept HG12 ILE 19 - HN CYS 21 7.14 +/- 0.23 1.351% * 43.3623% (0.73 2.43 0.36) = 5.465% kept HG LEU 80 - HN CYS 21 6.69 +/- 0.84 2.607% * 6.3487% (0.84 0.31 2.38) = 1.544% kept HB3 LEU 115 - HN ILE 119 5.33 +/- 0.48 8.962% * 1.5697% (0.10 0.65 8.36) = 1.313% kept HB2 LEU 80 - HN CYS 21 7.45 +/- 0.65 1.212% * 0.1517% (0.31 0.02 2.38) = 0.017% HD3 LYS+ 121 - HN ILE 119 5.78 +/- 0.23 4.992% * 0.0307% (0.06 0.02 0.37) = 0.014% QG LYS+ 66 - HN ILE 119 7.97 +/- 0.60 0.815% * 0.1469% (0.30 0.02 0.02) = 0.011% QB ALA 61 - HN CYS 21 11.30 +/- 0.73 0.100% * 0.4743% (0.97 0.02 0.02) = 0.004% QB ALA 61 - HN ILE 119 10.66 +/- 0.42 0.131% * 0.1499% (0.30 0.02 0.02) = 0.002% QB ALA 110 - HN ILE 119 10.72 +/- 0.47 0.119% * 0.1244% (0.25 0.02 0.02) = 0.001% HB3 LEU 67 - HN ILE 119 12.26 +/- 2.06 0.090% * 0.1553% (0.32 0.02 0.02) = 0.001% HG LEU 67 - HN ILE 119 11.81 +/- 3.14 0.216% * 0.0346% (0.07 0.02 0.02) = 0.001% QB ALA 110 - HN CYS 21 14.98 +/- 0.54 0.017% * 0.3936% (0.80 0.02 0.02) = 0.001% HB3 LEU 67 - HN CYS 21 16.28 +/- 0.98 0.009% * 0.4915% (1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HN CYS 21 16.90 +/- 0.63 0.008% * 0.4649% (0.95 0.02 0.02) = 0.000% HG LEU 40 - HN ILE 119 11.75 +/- 0.79 0.079% * 0.0479% (0.10 0.02 0.02) = 0.000% HG LEU 40 - HN CYS 21 16.12 +/- 1.07 0.011% * 0.1517% (0.31 0.02 0.02) = 0.000% HG LEU 73 - HN ILE 119 16.31 +/- 0.58 0.010% * 0.1244% (0.25 0.02 0.02) = 0.000% HB3 LEU 115 - HN CYS 21 17.60 +/- 0.70 0.007% * 0.1517% (0.31 0.02 0.02) = 0.000% HG LEU 67 - HN CYS 21 16.76 +/- 1.48 0.008% * 0.1094% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ILE 119 18.53 +/- 1.65 0.005% * 0.1067% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN CYS 21 22.88 +/- 0.99 0.001% * 0.3376% (0.69 0.02 0.02) = 0.000% HG12 ILE 19 - HN ILE 119 20.13 +/- 0.53 0.003% * 0.1128% (0.23 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN CYS 21 21.68 +/- 2.38 0.002% * 0.0973% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ILE 119 17.88 +/- 0.73 0.006% * 0.0272% (0.06 0.02 0.02) = 0.000% HG LEU 80 - HN ILE 119 23.08 +/- 1.00 0.001% * 0.1297% (0.26 0.02 0.02) = 0.000% HB2 LEU 80 - HN ILE 119 22.72 +/- 0.81 0.001% * 0.0479% (0.10 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.01 A, kept. Peak 1194 (2.19, 7.45, 112.50 ppm): 7 chemical-shift based assignments, quality = 0.485, support = 3.17, residual support = 83.7: O QG GLN 17 - HE21 GLN 17 2.22 +/- 0.09 99.996% * 97.5025% (0.48 3.17 83.71) = 100.000% kept HB VAL 70 - HE21 GLN 17 13.13 +/- 1.18 0.003% * 0.5433% (0.43 0.02 0.02) = 0.000% HB2 LYS+ 38 - HE21 GLN 17 21.72 +/- 2.38 0.000% * 0.6504% (0.51 0.02 0.02) = 0.000% HB2 GLU- 25 - HE21 GLN 17 22.00 +/- 2.21 0.000% * 0.7172% (0.57 0.02 0.02) = 0.000% HG3 GLU- 29 - HE21 GLN 17 19.38 +/- 2.37 0.000% * 0.2490% (0.20 0.02 0.02) = 0.000% HB2 MET 96 - HE21 GLN 17 19.28 +/- 1.14 0.000% * 0.1994% (0.16 0.02 0.02) = 0.000% HB2 GLN 90 - HE21 GLN 17 28.15 +/- 1.80 0.000% * 0.1382% (0.11 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 1195 (8.26, 7.69, 115.83 ppm): 2 chemical-shift based assignments, quality = 0.726, support = 5.65, residual support = 51.1: T HN VAL 18 - HN GLN 17 4.41 +/- 0.04 98.765% * 99.9055% (0.73 10.00 5.65 51.13) = 99.999% kept HN SER 13 - HN GLN 17 9.82 +/- 1.26 1.235% * 0.0945% (0.69 1.00 0.02 0.02) = 0.001% Distance limit 4.13 A violated in 0 structures by 0.28 A, kept. Peak 1196 (7.68, 8.27, 122.56 ppm): 3 chemical-shift based assignments, quality = 0.891, support = 5.65, residual support = 51.1: T HN GLN 17 - HN VAL 18 4.41 +/- 0.04 99.865% * 99.7850% (0.89 10.00 5.65 51.13) = 100.000% kept HD21 ASN 69 - HN VAL 18 13.74 +/- 1.17 0.128% * 0.1079% (0.96 1.00 0.02 0.02) = 0.000% HN TRP 87 - HN VAL 18 21.54 +/- 0.74 0.008% * 0.1071% (0.96 1.00 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.12 A, kept. Peak 1197 (8.46, 8.93, 131.32 ppm): 5 chemical-shift based assignments, quality = 0.411, support = 3.9, residual support = 9.67: T HN LYS+ 74 - HN ILE 19 4.10 +/- 0.29 99.695% * 99.4791% (0.41 10.00 3.90 9.67) = 99.999% kept HN THR 46 - HN ILE 19 11.39 +/- 0.49 0.230% * 0.2021% (0.84 1.00 0.02 0.02) = 0.000% HN MET 92 - HN ILE 19 17.90 +/- 1.49 0.018% * 0.2335% (0.97 1.00 0.02 0.02) = 0.000% HN MET 11 - HN ILE 19 19.71 +/- 3.11 0.052% * 0.0373% (0.15 1.00 0.02 0.02) = 0.000% HN ASP- 113 - HN ILE 19 21.81 +/- 0.49 0.005% * 0.0479% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.01 A, kept. Peak 1198 (8.11, 9.21, 123.27 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 2.88, residual support = 2.87: HN THR 26 - HN VAL 24 4.28 +/- 0.10 95.354% * 99.4355% (0.87 2.88 2.87) = 99.992% kept HN LEU 80 - HN VAL 24 7.26 +/- 0.55 4.600% * 0.1577% (0.20 0.02 8.77) = 0.008% HN ALA 34 - HN VAL 24 15.61 +/- 0.16 0.041% * 0.1078% (0.14 0.02 0.02) = 0.000% HN CYS 53 - HN VAL 24 21.83 +/- 0.74 0.006% * 0.2990% (0.38 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.01 A, kept. Peak 1199 (7.33, 9.21, 123.27 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 4.38, residual support = 25.3: HN THR 23 - HN VAL 24 4.35 +/- 0.07 96.663% * 98.2421% (0.98 4.38 25.33) = 99.991% kept HE3 TRP 27 - HN VAL 24 8.35 +/- 0.12 1.949% * 0.3497% (0.76 0.02 22.88) = 0.007% HD2 HIS 22 - HN VAL 24 8.92 +/- 0.33 1.342% * 0.1019% (0.22 0.02 0.02) = 0.001% QE PHE 95 - HN VAL 24 17.59 +/- 0.72 0.023% * 0.4536% (0.99 0.02 0.02) = 0.000% HD1 TRP 49 - HN VAL 24 18.40 +/- 0.70 0.017% * 0.1561% (0.34 0.02 0.02) = 0.000% QD PHE 55 - HN VAL 24 24.77 +/- 0.78 0.003% * 0.3822% (0.84 0.02 0.02) = 0.000% HN LEU 67 - HN VAL 24 24.31 +/- 0.33 0.003% * 0.3143% (0.69 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.02 A, kept. Peak 1200 (10.58, 10.20, 129.00 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 0.75, residual support = 6.21: HE1 TRP 87 - HE1 TRP 27 3.94 +/- 0.58 100.000% *100.0000% (0.53 0.75 6.21) = 100.000% kept Distance limit 3.92 A violated in 4 structures by 0.25 A, kept. Peak 1202 (8.08, 8.36, 120.50 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 3.9, residual support = 18.2: T HN ALA 34 - HN ASN 35 2.72 +/- 0.02 97.184% * 98.9220% (0.98 10.00 3.90 18.24) = 99.998% kept HN GLN 32 - HN ASN 35 4.91 +/- 0.09 2.815% * 0.0531% (0.53 1.00 0.02 7.59) = 0.002% T HN LEU 80 - HN ASN 35 19.89 +/- 0.26 0.001% * 0.9316% (0.92 10.00 0.02 0.02) = 0.000% HN SER 85 - HN ASN 35 20.96 +/- 0.22 0.000% * 0.0200% (0.20 1.00 0.02 0.02) = 0.000% HN CYS 53 - HN ASN 35 27.25 +/- 0.58 0.000% * 0.0733% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 1203 (7.91, 7.76, 119.36 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 3.97, residual support = 18.7: T HN SER 37 - HN GLU- 36 2.47 +/- 0.07 99.999% * 99.7690% (0.98 10.00 3.97 18.66) = 100.000% kept HN CYS 21 - HN GLU- 36 16.44 +/- 0.34 0.001% * 0.0418% (0.41 1.00 0.02 0.02) = 0.000% HN ILE 89 - HN GLU- 36 23.22 +/- 0.35 0.000% * 0.1009% (0.99 1.00 0.02 0.02) = 0.000% HN ILE 119 - HN GLU- 36 23.21 +/- 0.42 0.000% * 0.0883% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 3.51 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 = 5.51, residual support = 23.2: T HN LYS+ 38 - HN THR 39 2.74 +/- 0.03 99.962% * 99.8693% (1.00 10.00 5.51 23.22) = 100.000% kept HN LEU 31 - HN THR 39 10.25 +/- 0.15 0.037% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% HN ASP- 62 - HN THR 39 19.75 +/- 0.66 0.001% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% HN ARG+ 54 - HN THR 39 28.66 +/- 0.73 0.000% * 0.0688% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 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 2.78 +/- 0.21 99.849% * 99.8546% (0.76 4.00 16.41) = 100.000% kept HN PHE 72 - HN VAL 43 8.33 +/- 0.22 0.151% * 0.1454% (0.22 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 1206 (8.97, 8.78, 123.55 ppm): 3 chemical-shift based assignments, quality = 0.375, support = 3.77, residual support = 6.22: HN LEU 73 - HN ASP- 44 3.59 +/- 0.32 96.762% * 66.0799% (0.38 3.80 6.32) = 98.391% kept HN VAL 42 - HN ASP- 44 6.46 +/- 0.19 3.167% * 32.9953% (0.38 1.90 0.02) = 1.608% kept HN LYS+ 106 - HN ASP- 44 12.21 +/- 0.33 0.071% * 0.9248% (1.00 0.02 0.02) = 0.001% Distance limit 4.11 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 = 5.98, residual support = 38.2: HN VAL 42 - HN VAL 43 4.30 +/- 0.09 80.304% * 71.8255% (0.38 6.30 40.92) = 91.739% kept HN LEU 73 - HN VAL 43 5.50 +/- 0.21 18.820% * 27.5682% (0.38 2.42 7.61) = 8.252% kept HN LYS+ 106 - HN VAL 43 9.18 +/- 0.29 0.876% * 0.6063% (1.00 0.02 0.02) = 0.008% Distance limit 4.12 A violated in 0 structures by 0.05 A, kept. Peak 1208 (7.58, 8.78, 123.55 ppm): 5 chemical-shift based assignments, quality = 0.843, support = 0.02, residual support = 0.02: HN ALA 84 - HN ASP- 44 11.23 +/- 0.39 31.267% * 23.7147% (1.00 0.02 0.02) = 38.486% kept HN LEU 63 - HN ASP- 44 10.60 +/- 0.41 43.407% * 15.3753% (0.65 0.02 0.02) = 34.640% kept HN LYS+ 111 - HN ASP- 44 13.54 +/- 0.35 10.018% * 23.7147% (1.00 0.02 0.02) = 12.331% kept HN ILE 56 - HN ASP- 44 13.08 +/- 0.83 12.807% * 18.1638% (0.76 0.02 0.02) = 12.074% kept HE21 GLN 32 - HN ASP- 44 17.19 +/- 0.79 2.501% * 19.0315% (0.80 0.02 0.02) = 2.471% kept Distance limit 4.10 A violated in 20 structures by 5.11 A, eliminated. Peak unassigned. Peak 1209 (7.26, 8.78, 123.55 ppm): 5 chemical-shift based assignments, quality = 0.53, support = 0.02, residual support = 0.372: QD PHE 60 - HN ASP- 44 5.79 +/- 0.64 86.442% * 13.9289% (0.41 0.02 0.49) = 75.390% kept QE PHE 59 - HN ASP- 44 8.62 +/- 0.83 11.114% * 31.2761% (0.92 0.02 0.02) = 21.764% kept HN PHE 59 - HN ASP- 44 11.97 +/- 0.83 1.172% * 19.1819% (0.57 0.02 0.02) = 1.408% kept HN LYS+ 66 - HN ASP- 44 13.29 +/- 0.34 0.648% * 30.3855% (0.90 0.02 0.02) = 1.233% kept HN LYS+ 81 - HN ASP- 44 13.42 +/- 0.28 0.624% * 5.2277% (0.15 0.02 0.02) = 0.204% Distance limit 4.38 A violated in 17 structures by 1.27 A, eliminated. Peak unassigned. Peak 1210 (7.68, 7.86, 120.86 ppm): 3 chemical-shift based assignments, quality = 0.652, support = 0.02, residual support = 0.02: HN GLN 17 - HN ASP- 62 10.78 +/- 0.63 84.777% * 29.1578% (0.63 0.02 0.02) = 81.884% kept HD21 ASN 69 - HN ASP- 62 14.71 +/- 0.90 14.093% * 36.0114% (0.77 0.02 0.02) = 16.811% kept HN TRP 87 - HN ASP- 62 22.35 +/- 0.44 1.130% * 34.8308% (0.75 0.02 0.02) = 1.304% kept Distance limit 3.31 A violated in 20 structures by 7.17 A, eliminated. Peak unassigned. Peak 1211 (7.57, 7.86, 120.86 ppm): 5 chemical-shift based assignments, quality = 0.324, support = 5.87, residual support = 42.5: T HN LEU 63 - HN ASP- 62 2.58 +/- 0.11 99.951% * 98.0197% (0.32 10.00 5.87 42.55) = 99.999% kept T HN ILE 56 - HN ASP- 62 9.57 +/- 0.37 0.041% * 1.2712% (0.42 10.00 0.02 0.02) = 0.001% HN LYS+ 111 - HN ASP- 62 12.61 +/- 0.54 0.008% * 0.2265% (0.75 1.00 0.02 0.02) = 0.000% HN ALA 84 - HN ASP- 62 21.70 +/- 0.52 0.000% * 0.2265% (0.75 1.00 0.02 0.02) = 0.000% HE21 GLN 32 - HN ASP- 62 26.11 +/- 0.87 0.000% * 0.2560% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.15 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 7.66 +/- 0.31 97.996% * 48.0011% (0.92 0.02 0.02) = 97.833% kept HN ALA 110 - HN LEU 73 14.71 +/- 0.36 2.004% * 51.9989% (1.00 0.02 0.02) = 2.167% kept Distance limit 3.87 A violated in 20 structures by 3.76 A, eliminated. Peak unassigned. Peak 1213 (8.51, 9.10, 128.88 ppm): 4 chemical-shift based assignments, quality = 0.404, support = 3.85, residual support = 20.5: HN VAL 75 - HN ASP- 76 4.29 +/- 0.13 72.771% * 48.7394% (0.28 4.63 27.21) = 71.984% kept HN ASP- 78 - HN ASP- 76 5.06 +/- 0.13 27.221% * 50.7109% (0.73 1.85 3.20) = 28.016% kept HN LYS+ 112 - HN ASP- 76 20.57 +/- 0.53 0.006% * 0.3393% (0.45 0.02 0.02) = 0.000% HN MET 11 - HN ASP- 76 28.47 +/- 3.83 0.002% * 0.2104% (0.28 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 1214 (7.57, 8.49, 124.18 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 5.34, residual support = 26.6: T HN LYS+ 111 - HN LYS+ 112 4.26 +/- 0.13 95.825% * 99.6886% (0.87 10.00 5.34 26.58) = 99.998% kept HN ILE 56 - HN LYS+ 112 7.31 +/- 0.50 4.031% * 0.0559% (0.49 1.00 0.02 5.52) = 0.002% HN LEU 63 - HN LYS+ 112 12.76 +/- 0.63 0.139% * 0.0431% (0.38 1.00 0.02 0.02) = 0.000% HN ALA 84 - HN LYS+ 112 22.50 +/- 0.56 0.005% * 0.0997% (0.87 1.00 0.02 0.02) = 0.000% HE21 GLN 32 - HN LYS+ 112 33.18 +/- 0.83 0.000% * 0.1126% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 4.44 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 = 0.349, support = 0.0199, residual support = 0.0199: QD PHE 55 - HN GLN 116 7.37 +/- 0.58 87.155% * 11.5373% (0.28 0.02 0.02) = 77.812% kept QD PHE 60 - HN GLN 116 10.85 +/- 0.87 9.610% * 26.8436% (0.65 0.02 0.02) = 19.962% kept HN LYS+ 66 - HN GLN 116 13.11 +/- 0.56 3.054% * 8.2119% (0.20 0.02 0.02) = 1.941% kept HE3 TRP 27 - HN GLN 116 21.84 +/- 0.45 0.136% * 14.1544% (0.34 0.02 0.02) = 0.149% HN LYS+ 81 - HN GLN 116 26.29 +/- 0.48 0.045% * 39.2529% (0.95 0.02 0.02) = 0.136% Distance limit 4.17 A violated in 20 structures by 3.03 A, eliminated. Peak unassigned. Peak 1216 (3.69, 7.43, 118.69 ppm): 7 chemical-shift based assignments, quality = 0.778, support = 4.89, residual support = 40.5: O HA ILE 119 - HN ALA 120 3.62 +/- 0.02 74.717% * 60.6349% (0.80 5.10 49.08) = 82.272% kept HA THR 118 - HN ALA 120 4.36 +/- 0.27 25.226% * 38.7000% (0.67 3.89 0.72) = 17.728% kept HD3 PRO 58 - HN ALA 120 12.42 +/- 0.28 0.046% * 0.0542% (0.18 0.02 0.02) = 0.000% HA2 GLY 109 - HN ALA 120 16.73 +/- 0.30 0.008% * 0.1126% (0.38 0.02 0.02) = 0.000% HA VAL 75 - HN ALA 120 21.70 +/- 0.45 0.002% * 0.1126% (0.38 0.02 0.02) = 0.000% HA ALA 84 - HN ALA 120 23.84 +/- 0.66 0.001% * 0.1662% (0.56 0.02 0.02) = 0.000% HB2 TRP 49 - HN ALA 120 26.48 +/- 0.63 0.000% * 0.2194% (0.74 0.02 0.02) = 0.000% Distance limit 3.95 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 = 1.04, residual support = 5.54: HA SER 117 - HN ALA 120 3.51 +/- 0.13 99.858% * 96.4982% (0.92 1.04 5.54) = 99.999% kept HA ASP- 62 - HN ALA 120 10.83 +/- 0.55 0.121% * 0.9818% (0.49 0.02 0.02) = 0.001% HA ALA 57 - HN ALA 120 14.65 +/- 0.33 0.019% * 0.7672% (0.38 0.02 0.02) = 0.000% HB THR 26 - HN ALA 120 28.70 +/- 0.56 0.000% * 1.4261% (0.71 0.02 0.02) = 0.000% HA1 GLY 51 - HN ALA 120 22.97 +/- 0.64 0.001% * 0.3268% (0.16 0.02 0.02) = 0.000% Distance limit 3.90 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 = 4.11, residual support = 123.6: O HG3 GLN 116 - HE21 GLN 116 3.43 +/- 0.28 99.993% * 99.1286% (0.69 4.11 123.60) = 100.000% kept HG3 MET 96 - HE21 GLN 116 17.96 +/- 0.65 0.005% * 0.1564% (0.22 0.02 0.02) = 0.000% HB3 TRP 87 - HE21 GLN 116 22.84 +/- 0.80 0.001% * 0.4262% (0.61 0.02 0.02) = 0.000% HG2 GLU- 36 - HE21 GLN 116 29.11 +/- 1.76 0.000% * 0.2889% (0.41 0.02 0.02) = 0.000% Distance limit 4.46 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 = 0.563, support = 3.45, residual support = 90.4: HG LEU 115 - HE21 GLN 116 5.38 +/- 1.34 43.548% * 23.9333% (0.41 3.56 104.14) = 58.258% kept HB3 LEU 115 - HE21 GLN 116 7.02 +/- 1.04 7.406% * 68.8558% (0.95 4.46 104.14) = 28.505% kept QB ALA 120 - HE21 GLN 116 5.61 +/- 1.26 44.201% * 5.3363% (0.41 0.79 0.02) = 13.184% kept QG LYS+ 66 - HE21 GLN 116 8.12 +/- 1.41 3.381% * 0.2244% (0.69 0.02 0.02) = 0.042% QB ALA 61 - HE21 GLN 116 10.42 +/- 1.34 0.604% * 0.1115% (0.34 0.02 0.02) = 0.004% HG LEU 67 - HE21 GLN 116 14.36 +/- 3.38 0.168% * 0.2834% (0.87 0.02 0.02) = 0.003% QB ALA 110 - HE21 GLN 116 10.87 +/- 1.26 0.528% * 0.0572% (0.18 0.02 0.02) = 0.002% HB3 LEU 67 - HE21 GLN 116 14.83 +/- 2.23 0.084% * 0.1590% (0.49 0.02 0.02) = 0.001% HG LEU 40 - HE21 GLN 116 16.30 +/- 1.34 0.038% * 0.3091% (0.95 0.02 0.02) = 0.001% HG LEU 73 - HE21 GLN 116 19.88 +/- 1.11 0.010% * 0.2834% (0.87 0.02 0.02) = 0.000% HB3 LEU 40 - HE21 GLN 116 17.30 +/- 0.96 0.024% * 0.0727% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 102 - HE21 GLN 116 23.52 +/- 1.94 0.005% * 0.3091% (0.95 0.02 0.02) = 0.000% HG LEU 80 - HE21 GLN 116 26.20 +/- 1.49 0.002% * 0.0647% (0.20 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.05 A, kept. Peak 1220 (2.02, 8.66, 115.11 ppm): 12 chemical-shift based assignments, quality = 0.485, support = 1.36, residual support = 0.775: QB GLU- 114 - HN SER 117 4.92 +/- 0.16 46.170% * 63.7479% (0.61 1.28 0.92) = 70.422% kept HB ILE 119 - HN SER 117 4.89 +/- 0.27 48.423% * 25.3467% (0.20 1.56 0.43) = 29.367% kept HB2 LYS+ 111 - HN SER 117 7.13 +/- 0.54 5.309% * 1.6433% (1.00 0.02 0.02) = 0.209% HG2 PRO 68 - HN SER 117 17.30 +/- 2.55 0.043% * 0.7384% (0.45 0.02 0.02) = 0.001% HB3 PRO 68 - HN SER 117 18.48 +/- 1.98 0.023% * 1.3756% (0.84 0.02 0.02) = 0.001% HB2 GLN 17 - HN SER 117 21.30 +/- 0.83 0.007% * 1.6433% (1.00 0.02 0.02) = 0.000% QB GLU- 15 - HN SER 117 21.42 +/- 0.84 0.007% * 1.6433% (1.00 0.02 0.02) = 0.000% HB ILE 19 - HN SER 117 21.72 +/- 0.41 0.006% * 0.8665% (0.53 0.02 0.02) = 0.000% HB3 GLU- 100 - HN SER 117 23.17 +/- 0.29 0.004% * 0.4107% (0.25 0.02 0.02) = 0.000% HG3 GLN 30 - HN SER 117 25.79 +/- 0.80 0.002% * 0.7384% (0.45 0.02 0.02) = 0.000% HB2 GLN 30 - HN SER 117 23.61 +/- 0.61 0.004% * 0.3259% (0.20 0.02 0.02) = 0.000% HB3 GLU- 25 - HN SER 117 32.45 +/- 0.37 0.001% * 1.5203% (0.92 0.02 0.02) = 0.000% Distance limit 4.49 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 = 0.859, support = 2.5, residual support = 2.91: HG LEU 115 - HN SER 117 5.20 +/- 0.51 45.038% * 35.6549% (0.84 2.65 2.27) = 53.564% kept HB3 LEU 115 - HN SER 117 6.07 +/- 0.22 17.114% * 47.3293% (0.92 3.18 2.27) = 27.018% kept QB ALA 120 - HN SER 117 5.33 +/- 0.13 36.979% * 15.7394% (0.84 1.17 5.54) = 19.414% kept QG LYS+ 66 - HN SER 117 10.80 +/- 0.58 0.557% * 0.0897% (0.28 0.02 0.02) = 0.002% HG LEU 67 - HN SER 117 15.59 +/- 3.11 0.109% * 0.3162% (0.98 0.02 0.02) = 0.001% HG LEU 40 - HN SER 117 15.22 +/- 0.71 0.071% * 0.2978% (0.92 0.02 0.02) = 0.001% HB3 LEU 40 - HN SER 117 16.62 +/- 0.50 0.041% * 0.1957% (0.61 0.02 0.02) = 0.000% HB3 LEU 67 - HN SER 117 16.08 +/- 1.99 0.061% * 0.0498% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN SER 117 20.47 +/- 1.82 0.014% * 0.1826% (0.57 0.02 0.02) = 0.000% HG LEU 73 - HN SER 117 19.58 +/- 0.61 0.016% * 0.1446% (0.45 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.07 A, kept. Peak 1222 (2.99, 9.38, 128.74 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 3.15, residual support = 18.8: HB2 PHE 97 - HN LEU 104 3.68 +/- 0.37 94.241% * 98.2043% (1.00 3.15 18.80) = 99.976% kept QE LYS+ 106 - HN LEU 104 7.21 +/- 1.11 3.672% * 0.4778% (0.76 0.02 0.02) = 0.019% QE LYS+ 99 - HN LEU 104 7.48 +/- 0.73 2.034% * 0.2347% (0.38 0.02 18.75) = 0.005% HB3 PHE 60 - HN LEU 104 16.04 +/- 1.24 0.018% * 0.3540% (0.57 0.02 0.02) = 0.000% HB3 TRP 27 - HN LEU 104 17.75 +/- 0.43 0.009% * 0.6197% (0.99 0.02 0.02) = 0.000% QE LYS+ 38 - HN LEU 104 14.96 +/- 0.85 0.026% * 0.1095% (0.18 0.02 0.02) = 0.000% Distance limit 4.49 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 = 0.935, support = 5.43, residual support = 36.6: HG12 ILE 103 - HN LEU 104 4.52 +/- 0.24 68.594% * 83.2856% (0.97 5.66 39.03) = 93.655% kept QB LYS+ 102 - HN LEU 104 5.44 +/- 0.44 25.319% * 15.2152% (0.49 2.05 0.28) = 6.316% kept HB VAL 41 - HN LEU 104 7.03 +/- 0.70 5.574% * 0.3049% (1.00 0.02 0.02) = 0.028% HB2 LEU 71 - HN LEU 104 11.14 +/- 0.44 0.310% * 0.1040% (0.34 0.02 0.02) = 0.001% QB LYS+ 66 - HN LEU 104 13.96 +/- 0.44 0.079% * 0.2884% (0.95 0.02 0.02) = 0.000% HG LEU 123 - HN LEU 104 14.08 +/- 0.61 0.078% * 0.2330% (0.76 0.02 0.02) = 0.000% HG2 PRO 93 - HN LEU 104 18.10 +/- 0.47 0.017% * 0.2214% (0.73 0.02 0.02) = 0.000% QB LYS+ 65 - HN LEU 104 17.29 +/- 0.36 0.022% * 0.1144% (0.38 0.02 0.02) = 0.000% HB3 PRO 52 - HN LEU 104 21.22 +/- 0.91 0.007% * 0.2330% (0.76 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.02 A, kept. Peak 1224 (1.41, 8.62, 122.05 ppm): 11 chemical-shift based assignments, quality = 0.606, support = 1.24, residual support = 23.5: QB LEU 98 - HN ILE 103 4.15 +/- 0.30 99.723% * 84.7738% (0.61 1.24 23.46) = 99.994% kept HD3 LYS+ 121 - HN ILE 103 12.47 +/- 1.60 0.184% * 2.0246% (0.90 0.02 0.02) = 0.004% QB ALA 110 - HN ILE 103 17.93 +/- 0.49 0.016% * 1.8077% (0.80 0.02 0.02) = 0.000% HB2 LEU 80 - HN ILE 103 19.63 +/- 0.71 0.010% * 2.2128% (0.98 0.02 0.02) = 0.000% HG LEU 80 - HN ILE 103 19.42 +/- 1.26 0.011% * 1.7253% (0.76 0.02 0.02) = 0.000% HB3 LEU 67 - HN ILE 103 18.14 +/- 2.51 0.020% * 0.9281% (0.41 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ILE 103 20.54 +/- 0.37 0.007% * 1.9583% (0.87 0.02 0.02) = 0.000% QB ALA 61 - HN ILE 103 19.56 +/- 0.44 0.010% * 1.2781% (0.57 0.02 0.02) = 0.000% HG12 ILE 19 - HN ILE 103 21.18 +/- 0.73 0.006% * 1.9583% (0.87 0.02 0.02) = 0.000% QG LYS+ 66 - HN ILE 103 19.12 +/- 0.38 0.011% * 0.5629% (0.25 0.02 0.02) = 0.000% QB ALA 12 - HN ILE 103 26.02 +/- 1.54 0.002% * 0.7701% (0.34 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.08 A, kept. Peak 1225 (0.73, 8.62, 122.05 ppm): 7 chemical-shift based assignments, quality = 0.839, support = 5.37, residual support = 35.4: QD2 LEU 104 - HN ILE 103 4.35 +/- 0.54 42.897% * 79.8873% (1.00 5.65 39.03) = 76.715% kept QD1 LEU 98 - HN ILE 103 4.13 +/- 0.47 53.789% * 19.3332% (0.31 4.43 23.46) = 23.280% kept QG1 VAL 41 - HN ILE 103 7.00 +/- 0.44 2.281% * 0.0559% (0.20 0.02 0.02) = 0.003% QG1 VAL 43 - HN ILE 103 8.12 +/- 0.49 1.009% * 0.0964% (0.34 0.02 0.02) = 0.002% QD1 ILE 19 - HN ILE 103 17.98 +/- 0.39 0.008% * 0.2728% (0.97 0.02 0.02) = 0.000% QG2 VAL 18 - HN ILE 103 17.40 +/- 0.43 0.009% * 0.1601% (0.57 0.02 0.02) = 0.000% QG2 THR 46 - HN ILE 103 18.15 +/- 0.65 0.008% * 0.1942% (0.69 0.02 0.02) = 0.000% Distance limit 4.41 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 = 6.88, residual support = 216.2: QD1 LEU 104 - HN LEU 104 4.07 +/- 0.25 95.540% * 97.1241% (0.41 6.88 216.21) = 99.984% kept QD1 LEU 63 - HN LEU 104 9.05 +/- 0.48 0.898% * 0.6627% (0.97 0.02 0.02) = 0.006% QD2 LEU 63 - HN LEU 104 9.18 +/- 0.47 0.796% * 0.4986% (0.73 0.02 0.02) = 0.004% QG2 VAL 41 - HN LEU 104 7.65 +/- 0.53 2.456% * 0.1359% (0.20 0.02 0.02) = 0.004% QD1 LEU 73 - HN LEU 104 11.63 +/- 0.74 0.197% * 0.6627% (0.97 0.02 0.02) = 0.001% QD2 LEU 115 - HN LEU 104 13.22 +/- 0.55 0.090% * 0.4717% (0.69 0.02 0.02) = 0.000% QD2 LEU 80 - HN LEU 104 16.54 +/- 0.68 0.023% * 0.4442% (0.65 0.02 0.02) = 0.000% Distance limit 4.43 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 = 0.681, support = 3.74, residual support = 14.1: QD1 LEU 98 - HN ASP- 105 4.37 +/- 0.27 50.204% * 65.1848% (0.95 2.29 1.52) = 65.607% kept QD2 LEU 104 - HN ASP- 105 4.37 +/- 0.07 49.765% * 34.4738% (0.18 6.53 38.00) = 34.393% kept QG2 ILE 19 - HN ASP- 105 15.01 +/- 0.48 0.031% * 0.3414% (0.57 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 1228 (1.38, 8.97, 118.18 ppm): 15 chemical-shift based assignments, quality = 0.897, support = 4.03, residual support = 135.7: HG3 LYS+ 106 - HN LYS+ 106 2.96 +/- 0.46 97.722% * 95.5479% (0.90 4.03 135.72) = 99.997% kept HD3 LYS+ 121 - HN LYS+ 106 6.51 +/- 1.06 1.872% * 0.0925% (0.18 0.02 0.02) = 0.002% QB LEU 98 - HN LYS+ 106 9.30 +/- 0.25 0.142% * 0.2172% (0.41 0.02 0.02) = 0.000% HB VAL 42 - HN LYS+ 106 11.50 +/- 0.31 0.042% * 0.5271% (1.00 0.02 0.02) = 0.000% HG LEU 98 - HN LYS+ 106 9.40 +/- 0.50 0.128% * 0.1176% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LYS+ 106 12.82 +/- 1.26 0.026% * 0.5236% (0.99 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LYS+ 106 14.29 +/- 0.40 0.011% * 0.5098% (0.97 0.02 0.02) = 0.000% HB3 PRO 93 - HN LYS+ 106 12.35 +/- 0.37 0.027% * 0.1802% (0.34 0.02 0.02) = 0.000% HB3 LEU 73 - HN LYS+ 106 17.04 +/- 0.45 0.004% * 0.5271% (1.00 0.02 0.02) = 0.000% QB ALA 84 - HN LYS+ 106 15.33 +/- 0.63 0.007% * 0.1631% (0.31 0.02 0.02) = 0.000% QB ALA 124 - HN LYS+ 106 14.09 +/- 0.53 0.013% * 0.0815% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LYS+ 106 19.83 +/- 0.76 0.001% * 0.5271% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LYS+ 106 20.79 +/- 0.50 0.001% * 0.5178% (0.98 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LYS+ 106 18.12 +/- 0.43 0.003% * 0.1045% (0.20 0.02 0.02) = 0.000% QB ALA 12 - HN LYS+ 106 26.40 +/- 1.27 0.000% * 0.3629% (0.69 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 1229 (1.08, 8.97, 118.18 ppm): 6 chemical-shift based assignments, quality = 0.526, support = 2.84, residual support = 25.4: QG1 VAL 107 - HN LYS+ 106 3.95 +/- 0.25 99.691% * 97.0400% (0.53 2.84 25.38) = 99.998% kept HG LEU 63 - HN LYS+ 106 11.09 +/- 0.52 0.213% * 0.9431% (0.73 0.02 0.02) = 0.002% HG3 LYS+ 112 - HN LYS+ 106 14.92 +/- 0.64 0.037% * 0.4009% (0.31 0.02 0.02) = 0.000% QG2 VAL 24 - HN LYS+ 106 17.99 +/- 0.64 0.012% * 1.1266% (0.87 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN LYS+ 106 15.01 +/- 0.76 0.037% * 0.2004% (0.15 0.02 0.02) = 0.000% QG1 VAL 24 - HN LYS+ 106 19.02 +/- 0.98 0.009% * 0.2891% (0.22 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 1230 (0.90, 9.14, 128.89 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 4.2, residual support = 60.3: QG1 VAL 108 - HN VAL 108 3.62 +/- 0.06 99.866% * 99.3901% (0.98 4.20 60.31) = 100.000% kept QD1 LEU 40 - HN VAL 108 12.22 +/- 0.41 0.070% * 0.2352% (0.49 0.02 0.02) = 0.000% HB3 LEU 63 - HN VAL 108 13.05 +/- 0.76 0.049% * 0.2542% (0.53 0.02 0.02) = 0.000% QD2 LEU 67 - HN VAL 108 16.34 +/- 1.96 0.015% * 0.1205% (0.25 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 1231 (0.63, 7.72, 122.85 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 2.97, residual support = 7.85: QG2 ILE 89 - HN ALA 91 3.20 +/- 0.80 92.174% * 97.0462% (1.00 2.98 7.87) = 99.792% kept QG1 VAL 83 - HN TRP 27 5.41 +/- 0.34 7.686% * 2.4173% (0.07 1.14 4.01) = 0.207% QG1 VAL 83 - HN ALA 91 10.56 +/- 0.65 0.099% * 0.3430% (0.53 0.02 0.02) = 0.000% QG2 ILE 89 - HN TRP 27 12.75 +/- 0.61 0.035% * 0.0805% (0.12 0.02 0.02) = 0.000% QD1 LEU 104 - HN ALA 91 20.40 +/- 1.22 0.002% * 0.1006% (0.15 0.02 0.02) = 0.000% QD1 LEU 104 - HN TRP 27 18.36 +/- 0.47 0.004% * 0.0124% (0.02 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.18 A, kept. Peak 1232 (1.26, 10.11, 128.03 ppm): 10 chemical-shift based assignments, quality = 0.448, support = 5.32, residual support = 40.3: HG3 LYS+ 99 - HN GLU- 100 3.71 +/- 0.33 77.990% * 94.9814% (0.45 5.33 40.41) = 99.819% kept QB ALA 34 - HN GLU- 100 4.87 +/- 0.50 17.190% * 0.5771% (0.73 0.02 0.02) = 0.134% QG2 THR 39 - HN GLU- 100 6.59 +/- 0.59 2.639% * 0.7518% (0.95 0.02 0.02) = 0.027% HG3 LYS+ 38 - HN GLU- 100 7.29 +/- 0.78 1.849% * 0.7877% (0.99 0.02 0.02) = 0.020% HG LEU 71 - HN GLU- 100 9.56 +/- 1.03 0.308% * 0.2983% (0.38 0.02 0.02) = 0.001% HG13 ILE 19 - HN GLU- 100 17.00 +/- 1.11 0.009% * 0.5141% (0.65 0.02 0.02) = 0.000% QG2 ILE 56 - HN GLU- 100 18.27 +/- 0.92 0.006% * 0.7128% (0.90 0.02 0.02) = 0.000% QB ALA 91 - HN GLU- 100 22.35 +/- 1.43 0.002% * 0.7518% (0.95 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN GLU- 100 19.67 +/- 0.78 0.004% * 0.3267% (0.41 0.02 0.02) = 0.000% QG2 THR 23 - HN GLU- 100 20.28 +/- 0.50 0.003% * 0.2983% (0.38 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.03 A, kept. Peak 1233 (1.37, 7.29, 121.74 ppm): 15 chemical-shift based assignments, quality = 0.566, support = 0.75, residual support = 4.99: QB ALA 84 - HN LYS+ 81 4.42 +/- 0.08 99.665% * 70.7750% (0.57 0.75 4.99) = 99.990% kept HB3 LEU 73 - HN LYS+ 81 13.59 +/- 0.41 0.121% * 3.0773% (0.92 0.02 0.02) = 0.005% HB3 PRO 93 - HN LYS+ 81 16.01 +/- 0.64 0.046% * 2.0219% (0.61 0.02 0.02) = 0.001% HB3 ASP- 44 - HN LYS+ 81 14.69 +/- 0.34 0.076% * 0.7422% (0.22 0.02 0.02) = 0.001% HB VAL 42 - HN LYS+ 81 19.18 +/- 0.43 0.015% * 2.8917% (0.87 0.02 0.02) = 0.001% HG3 LYS+ 106 - HN LYS+ 81 20.97 +/- 0.90 0.009% * 3.3336% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LYS+ 81 20.57 +/- 1.68 0.011% * 2.6693% (0.80 0.02 0.02) = 0.000% HG LEU 98 - HN LYS+ 81 18.87 +/- 0.35 0.017% * 1.4946% (0.45 0.02 0.02) = 0.000% QB LEU 98 - HN LYS+ 81 18.45 +/- 0.39 0.019% * 0.6597% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LYS+ 81 25.31 +/- 1.24 0.003% * 2.8917% (0.87 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LYS+ 81 26.39 +/- 0.63 0.002% * 3.2676% (0.98 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LYS+ 81 26.40 +/- 1.05 0.002% * 3.1535% (0.95 0.02 0.02) = 0.000% QB ALA 12 - HN LYS+ 81 25.13 +/- 2.09 0.003% * 1.3705% (0.41 0.02 0.02) = 0.000% HB2 LEU 63 - HN LYS+ 81 21.46 +/- 0.58 0.008% * 0.5144% (0.15 0.02 0.02) = 0.000% QB ALA 124 - HN LYS+ 81 28.38 +/- 0.70 0.001% * 1.1371% (0.34 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.38 A, kept. Peak 1234 (0.08, 7.91, 118.70 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 5.85, residual support = 214.3: QD1 ILE 89 - HN ILE 89 3.36 +/- 0.43 92.274% * 99.3802% (0.92 5.85 214.40) = 99.969% kept QG2 VAL 83 - HN ILE 89 5.30 +/- 0.50 7.680% * 0.3671% (1.00 0.02 0.02) = 0.031% QD2 LEU 31 - HN ILE 89 12.28 +/- 0.33 0.046% * 0.2527% (0.69 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.02 A, kept. Peak 1235 (1.34, 7.91, 118.70 ppm): 12 chemical-shift based assignments, quality = 0.396, support = 3.08, residual support = 9.64: QB ALA 84 - HN ILE 89 3.43 +/- 0.52 61.072% * 37.5624% (0.45 2.10 12.64) = 51.374% kept QB ALA 88 - HN ILE 89 3.65 +/- 0.23 38.669% * 56.1464% (0.34 4.12 6.46) = 48.622% kept HB3 LEU 80 - HN ILE 89 9.18 +/- 0.96 0.198% * 0.7837% (0.98 0.02 0.02) = 0.003% HB3 ASP- 44 - HN ILE 89 13.00 +/- 0.48 0.018% * 0.6679% (0.84 0.02 0.02) = 0.000% HB3 PRO 93 - HN ILE 89 12.44 +/- 0.26 0.023% * 0.3287% (0.41 0.02 0.02) = 0.000% HB2 LEU 31 - HN ILE 89 15.83 +/- 0.34 0.005% * 0.7978% (1.00 0.02 0.02) = 0.000% HG LEU 98 - HN ILE 89 14.82 +/- 0.46 0.008% * 0.4527% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN ILE 89 16.86 +/- 0.85 0.004% * 0.7837% (0.98 0.02 0.02) = 0.000% HB2 LEU 63 - HN ILE 89 19.49 +/- 0.49 0.002% * 0.7381% (0.92 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN ILE 89 23.39 +/- 0.56 0.001% * 0.6402% (0.80 0.02 0.02) = 0.000% QB ALA 124 - HN ILE 89 25.31 +/- 0.60 0.000% * 0.5492% (0.69 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN ILE 89 26.75 +/- 0.65 0.000% * 0.5492% (0.69 0.02 0.02) = 0.000% Distance limit 3.55 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 = 0.609, support = 4.18, residual support = 35.3: QB ALA 91 - HN GLN 90 4.78 +/- 0.28 47.942% * 61.2108% (0.84 3.04 32.13) = 61.330% kept HG12 ILE 89 - HN GLN 90 4.74 +/- 0.52 51.514% * 35.9165% (0.25 5.98 40.31) = 38.667% kept QG2 ILE 56 - HN GLN 90 11.19 +/- 0.96 0.333% * 0.1808% (0.38 0.02 0.02) = 0.001% HG2 LYS+ 74 - HN GLN 90 13.09 +/- 1.67 0.133% * 0.4447% (0.92 0.02 0.02) = 0.001% HG3 LYS+ 111 - HN GLN 90 15.82 +/- 1.16 0.043% * 0.0953% (0.20 0.02 0.02) = 0.000% HG13 ILE 19 - HN GLN 90 21.81 +/- 1.39 0.005% * 0.4817% (1.00 0.02 0.02) = 0.000% HG LEU 71 - HN GLN 90 21.86 +/- 1.83 0.006% * 0.4320% (0.90 0.02 0.02) = 0.000% QG2 THR 39 - HN GLN 90 21.50 +/- 1.00 0.006% * 0.4024% (0.84 0.02 0.02) = 0.000% QB ALA 34 - HN GLN 90 18.42 +/- 0.88 0.015% * 0.1072% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN GLN 90 25.78 +/- 0.86 0.002% * 0.4557% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN GLN 90 30.21 +/- 1.37 0.001% * 0.2727% (0.57 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.02 A, kept. Peak 1237 (2.24, 7.39, 112.01 ppm): 11 chemical-shift based assignments, quality = 0.341, support = 3.03, residual support = 95.2: O QG GLN 90 - HE21 GLN 90 2.21 +/- 0.11 99.751% * 90.6130% (0.34 3.03 95.24) = 99.995% kept HG3 MET 92 - HE21 GLN 90 9.33 +/- 3.01 0.246% * 1.7531% (1.00 0.02 0.10) = 0.005% HB3 ASP- 76 - HE21 GLN 90 13.58 +/- 1.25 0.002% * 0.9925% (0.57 0.02 0.02) = 0.000% HB2 ASP- 44 - HE21 GLN 90 17.65 +/- 1.14 0.000% * 0.3469% (0.20 0.02 0.02) = 0.000% HB2 GLU- 29 - HE21 GLN 90 24.06 +/- 2.60 0.000% * 1.7183% (0.98 0.02 0.02) = 0.000% HB2 ASP- 105 - HE21 GLN 90 22.50 +/- 1.36 0.000% * 1.4037% (0.80 0.02 0.02) = 0.000% HG12 ILE 119 - HE21 GLN 90 25.06 +/- 1.74 0.000% * 1.2042% (0.69 0.02 0.02) = 0.000% HB3 PHE 72 - HE21 GLN 90 23.32 +/- 1.14 0.000% * 0.4874% (0.28 0.02 0.02) = 0.000% HG2 GLU- 100 - HE21 GLN 90 30.69 +/- 2.19 0.000% * 0.8533% (0.49 0.02 0.02) = 0.000% QG GLU- 14 - HE21 GLN 90 27.66 +/- 1.90 0.000% * 0.3903% (0.22 0.02 0.02) = 0.000% QG GLU- 15 - HE21 GLN 90 27.94 +/- 2.05 0.000% * 0.2372% (0.14 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 1238 (2.15, 8.62, 127.39 ppm): 7 chemical-shift based assignments, quality = 0.726, support = 5.59, residual support = 95.2: O HB2 GLN 90 - HN GLN 90 3.20 +/- 0.70 99.865% * 98.2060% (0.73 5.59 95.24) = 99.999% kept HB3 GLU- 79 - HN GLN 90 11.85 +/- 1.34 0.129% * 0.4740% (0.98 0.02 0.02) = 0.001% HB3 GLU- 29 - HN GLN 90 22.30 +/- 1.31 0.002% * 0.4337% (0.90 0.02 0.02) = 0.000% HG3 GLU- 29 - HN GLN 90 21.52 +/- 1.27 0.002% * 0.2544% (0.53 0.02 0.02) = 0.000% QB GLU- 36 - HN GLN 90 24.66 +/- 0.96 0.001% * 0.4825% (1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HN GLN 90 26.59 +/- 0.82 0.001% * 0.0746% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLN 90 29.95 +/- 1.05 0.000% * 0.0746% (0.15 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 1239 (0.77, 9.36, 127.59 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 5.53, residual support = 40.0: QD2 LEU 73 - HN PHE 72 2.88 +/- 0.56 96.194% * 98.5638% (0.87 5.53 40.05) = 99.993% kept QG2 VAL 18 - HN PHE 72 5.93 +/- 0.51 2.706% * 0.1403% (0.34 0.02 6.25) = 0.004% QG1 VAL 43 - HN PHE 72 7.45 +/- 0.36 0.601% * 0.2328% (0.57 0.02 0.02) = 0.001% QG1 VAL 41 - HN PHE 72 8.01 +/- 0.24 0.323% * 0.3143% (0.76 0.02 0.02) = 0.001% HG LEU 31 - HN PHE 72 9.86 +/- 0.70 0.119% * 0.3969% (0.97 0.02 0.02) = 0.000% QG2 THR 46 - HN PHE 72 11.57 +/- 0.34 0.042% * 0.1025% (0.25 0.02 0.02) = 0.000% QD1 ILE 56 - HN PHE 72 13.31 +/- 0.64 0.014% * 0.2494% (0.61 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 1240 (0.40, 9.36, 127.59 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 2.56, residual support = 42.2: QB ALA 64 - HN PHE 72 4.52 +/- 0.43 99.946% * 99.8633% (1.00 2.56 42.25) = 100.000% kept QB ALA 47 - HN PHE 72 16.22 +/- 0.34 0.054% * 0.1367% (0.18 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 1 structures by 0.22 A, kept. Peak 1241 (2.00, 8.48, 121.30 ppm): 10 chemical-shift based assignments, quality = 0.707, support = 2.61, residual support = 9.67: HB ILE 19 - HN LYS+ 74 4.61 +/- 0.25 97.368% * 95.9634% (0.71 2.61 9.67) = 99.987% kept HB2 GLN 17 - HN LYS+ 74 9.00 +/- 0.35 1.849% * 0.4465% (0.43 0.02 0.02) = 0.009% QB GLU- 15 - HN LYS+ 74 11.76 +/- 0.68 0.374% * 0.4465% (0.43 0.02 0.02) = 0.002% HB3 GLU- 25 - HN LYS+ 74 14.14 +/- 0.48 0.123% * 0.5894% (0.57 0.02 0.02) = 0.001% HG2 PRO 68 - HN LYS+ 74 16.78 +/- 0.76 0.046% * 0.7215% (0.69 0.02 0.02) = 0.000% QB GLU- 114 - HN LYS+ 74 17.16 +/- 0.66 0.040% * 0.7345% (0.71 0.02 0.02) = 0.000% HG3 PRO 58 - HN LYS+ 74 16.51 +/- 1.17 0.059% * 0.2763% (0.27 0.02 0.02) = 0.000% HB2 LEU 115 - HN LYS+ 74 16.07 +/- 0.63 0.059% * 0.2511% (0.24 0.02 0.02) = 0.000% HB3 PRO 68 - HN LYS+ 74 16.26 +/- 1.49 0.068% * 0.1835% (0.18 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN LYS+ 74 20.47 +/- 0.48 0.014% * 0.3873% (0.37 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 1 structures by 0.21 A, kept. Peak 1242 (0.60, 8.48, 121.30 ppm): 7 chemical-shift based assignments, quality = 0.373, support = 5.35, residual support = 40.2: QD1 LEU 73 - HN LYS+ 74 4.67 +/- 0.19 86.829% * 97.0881% (0.37 5.36 40.21) = 99.916% kept QD2 LEU 80 - HN LYS+ 74 7.30 +/- 0.70 7.364% * 0.6177% (0.64 0.02 0.02) = 0.054% QG1 VAL 83 - HN LYS+ 74 8.23 +/- 0.46 3.174% * 0.5264% (0.54 0.02 0.02) = 0.020% QD1 LEU 63 - HN LYS+ 74 9.09 +/- 0.58 1.788% * 0.3624% (0.37 0.02 0.02) = 0.008% QG2 ILE 89 - HN LYS+ 74 10.64 +/- 0.38 0.650% * 0.1206% (0.12 0.02 0.02) = 0.001% QD2 LEU 115 - HN LYS+ 74 14.16 +/- 0.93 0.125% * 0.5975% (0.61 0.02 0.02) = 0.001% QD1 LEU 104 - HN LYS+ 74 15.39 +/- 0.45 0.070% * 0.6873% (0.71 0.02 0.02) = 0.001% Distance limit 4.45 A violated in 0 structures by 0.25 A, kept. Peak 1243 (1.33, 8.52, 119.25 ppm): 12 chemical-shift based assignments, quality = 0.345, support = 4.55, residual support = 28.2: QG2 THR 77 - HN ASP- 78 3.98 +/- 0.10 79.207% * 77.7415% (0.34 4.61 28.63) = 98.663% kept HB3 LEU 80 - HN ASP- 78 6.42 +/- 0.41 4.998% * 16.1870% (0.69 0.48 0.27) = 1.296% kept QB ALA 84 - HN ASP- 78 5.27 +/- 0.31 15.493% * 0.1526% (0.15 0.02 0.02) = 0.038% QB ALA 88 - HN ASP- 78 11.47 +/- 0.35 0.142% * 0.7182% (0.73 0.02 0.02) = 0.002% HB3 ASP- 44 - HN ASP- 78 11.68 +/- 0.37 0.128% * 0.4434% (0.45 0.02 0.02) = 0.001% HB2 LEU 31 - HN ASP- 78 17.83 +/- 0.33 0.010% * 0.8262% (0.84 0.02 0.02) = 0.000% HB2 LEU 63 - HN ASP- 78 18.34 +/- 0.44 0.009% * 0.5600% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN ASP- 78 19.93 +/- 0.95 0.005% * 0.8870% (0.90 0.02 0.02) = 0.000% HG LEU 98 - HN ASP- 78 18.89 +/- 0.33 0.007% * 0.2202% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN ASP- 78 27.02 +/- 0.56 0.001% * 0.9891% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN ASP- 78 29.23 +/- 0.34 0.001% * 0.9695% (0.98 0.02 0.02) = 0.000% QB ALA 124 - HN ASP- 78 26.77 +/- 0.60 0.001% * 0.3053% (0.31 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 1244 (0.36, 8.52, 119.25 ppm): 3 chemical-shift based assignments, quality = 0.921, support = 0.02, residual support = 0.02: QB ALA 47 - HN ASP- 78 4.78 +/- 0.46 99.789% * 32.6601% (0.92 0.02 0.02) = 99.777% kept QG1 VAL 42 - HN ASP- 78 13.88 +/- 0.54 0.192% * 34.6797% (0.98 0.02 0.02) = 0.204% HG2 LYS+ 112 - HN ASP- 78 20.59 +/- 1.35 0.019% * 32.6601% (0.92 0.02 0.02) = 0.019% Distance limit 4.39 A violated in 8 structures by 0.45 A, eliminated. Peak unassigned. Peak 1245 (4.26, 8.52, 119.25 ppm): 10 chemical-shift based assignments, quality = 0.615, support = 4.27, residual support = 24.1: HB THR 77 - HN ASP- 78 4.12 +/- 0.10 74.754% * 37.3909% (0.45 4.61 28.63) = 64.956% kept HA GLU- 79 - HN ASP- 78 4.96 +/- 0.04 24.766% * 60.8842% (0.92 3.64 15.74) = 35.041% kept HA SER 85 - HN ASP- 78 11.01 +/- 0.49 0.216% * 0.1623% (0.45 0.02 0.02) = 0.001% HA1 GLY 51 - HN ASP- 78 13.51 +/- 1.20 0.072% * 0.3611% (1.00 0.02 0.02) = 0.001% HA ASP- 44 - HN ASP- 78 11.84 +/- 0.19 0.134% * 0.1358% (0.38 0.02 0.02) = 0.000% HA ALA 57 - HN ASP- 78 14.07 +/- 0.90 0.051% * 0.3246% (0.90 0.02 0.02) = 0.000% HA ILE 103 - HN ASP- 78 21.92 +/- 0.43 0.003% * 0.2049% (0.57 0.02 0.02) = 0.000% HA THR 39 - HN ASP- 78 26.01 +/- 0.28 0.001% * 0.3493% (0.97 0.02 0.02) = 0.000% HA MET 11 - HN ASP- 78 32.20 +/- 3.53 0.001% * 0.1235% (0.34 0.02 0.02) = 0.000% HA SER 117 - HN ASP- 78 26.42 +/- 0.58 0.001% * 0.0634% (0.18 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 1246 (4.83, 8.52, 119.25 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.57, residual support = 38.4: O HA ASP- 78 - HN ASP- 78 2.84 +/- 0.02 99.423% * 99.1976% (1.00 4.57 38.41) = 99.999% kept HA LEU 80 - HN ASP- 78 6.80 +/- 0.12 0.528% * 0.2112% (0.49 0.02 0.27) = 0.001% HA THR 23 - HN ASP- 78 10.77 +/- 0.87 0.038% * 0.3763% (0.87 0.02 0.02) = 0.000% HB THR 23 - HN ASP- 78 13.40 +/- 0.92 0.010% * 0.1480% (0.34 0.02 0.02) = 0.000% HA ASP- 105 - HN ASP- 78 22.54 +/- 0.51 0.000% * 0.0669% (0.15 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 1248 (3.69, 7.92, 121.27 ppm): 12 chemical-shift based assignments, quality = 0.995, support = 7.95, residual support = 220.7: O HA ILE 119 - HN ILE 119 2.78 +/- 0.04 74.180% * 58.6035% (1.00 8.27 250.57) = 85.981% kept O HA THR 118 - HN ILE 119 3.54 +/- 0.02 17.376% * 40.7884% (0.97 5.97 37.42) = 14.018% kept HA VAL 75 - HN CYS 21 4.11 +/- 0.38 8.426% * 0.0078% (0.06 0.02 2.48) = 0.001% HA2 GLY 109 - HN ILE 119 14.11 +/- 0.33 0.004% * 0.1029% (0.73 0.02 0.02) = 0.000% HA ALA 84 - HN CYS 21 12.37 +/- 0.37 0.010% * 0.0402% (0.28 0.02 0.02) = 0.000% HA ALA 84 - HN ILE 119 21.40 +/- 0.61 0.000% * 0.1271% (0.90 0.02 0.02) = 0.000% HB2 TRP 49 - HN CYS 21 18.28 +/- 0.58 0.001% * 0.0444% (0.31 0.02 0.02) = 0.000% HA ILE 119 - HN CYS 21 18.61 +/- 0.53 0.001% * 0.0448% (0.32 0.02 0.02) = 0.000% HB2 TRP 49 - HN ILE 119 23.82 +/- 0.64 0.000% * 0.1404% (0.99 0.02 0.02) = 0.000% HA2 GLY 109 - HN CYS 21 19.38 +/- 0.55 0.001% * 0.0325% (0.23 0.02 0.02) = 0.000% HA THR 118 - HN CYS 21 20.87 +/- 0.50 0.000% * 0.0432% (0.30 0.02 0.02) = 0.000% HA VAL 75 - HN ILE 119 19.51 +/- 0.47 0.001% * 0.0248% (0.18 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 1249 (3.82, 7.87, 121.30 ppm): 12 chemical-shift based assignments, quality = 0.723, support = 5.22, residual support = 28.9: HB2 CYS 53 - HN ARG+ 54 3.22 +/- 0.28 91.563% * 98.0382% (0.72 5.22 28.89) = 99.983% kept HD3 PRO 52 - HN ARG+ 54 5.22 +/- 0.11 5.462% * 0.1365% (0.26 0.02 0.02) = 0.008% HD2 PRO 58 - HN ARG+ 54 6.76 +/- 0.76 1.551% * 0.4533% (0.87 0.02 0.02) = 0.008% HD2 PRO 58 - HN ASP- 62 6.61 +/- 0.24 1.383% * 0.0848% (0.16 0.02 0.02) = 0.001% HB2 CYS 53 - HN ASP- 62 12.47 +/- 0.86 0.030% * 0.0702% (0.14 0.02 0.02) = 0.000% HA VAL 83 - HN ARG+ 54 20.55 +/- 0.69 0.002% * 0.4260% (0.82 0.02 0.02) = 0.000% HD3 PRO 52 - HN ASP- 62 16.89 +/- 0.47 0.005% * 0.0255% (0.05 0.02 0.02) = 0.000% HA GLU- 100 - HN ASP- 62 21.93 +/- 0.79 0.001% * 0.0767% (0.15 0.02 0.02) = 0.000% HA GLN 30 - HN ARG+ 54 24.96 +/- 0.96 0.000% * 0.1675% (0.32 0.02 0.02) = 0.000% HA VAL 83 - HN ASP- 62 22.10 +/- 0.56 0.001% * 0.0797% (0.15 0.02 0.02) = 0.000% HA GLN 30 - HN ASP- 62 19.24 +/- 0.79 0.002% * 0.0313% (0.06 0.02 0.02) = 0.000% HA GLU- 100 - HN ARG+ 54 29.49 +/- 0.84 0.000% * 0.4102% (0.79 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.06 A, kept. Peak 1250 (0.76, 7.72, 117.18 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 1.43, residual support = 3.4: QG2 VAL 18 - HN ALA 61 4.33 +/- 0.42 97.092% * 93.9903% (0.95 1.43 3.40) = 99.970% kept QG2 THR 46 - HN ALA 61 8.84 +/- 0.73 1.590% * 1.2083% (0.87 0.02 0.02) = 0.021% QG1 VAL 43 - HN ALA 61 12.08 +/- 0.63 0.230% * 1.3898% (1.00 0.02 0.02) = 0.004% QD2 LEU 73 - HN ALA 61 9.94 +/- 1.04 0.770% * 0.3473% (0.25 0.02 0.02) = 0.003% QD1 ILE 19 - HN ALA 61 12.24 +/- 0.50 0.198% * 0.7328% (0.53 0.02 0.02) = 0.002% QG1 VAL 41 - HN ALA 61 15.02 +/- 0.58 0.062% * 1.2858% (0.92 0.02 0.02) = 0.001% QD2 LEU 104 - HN ALA 61 16.66 +/- 0.58 0.035% * 0.5228% (0.38 0.02 0.02) = 0.000% HG LEU 31 - HN ALA 61 17.61 +/- 1.07 0.023% * 0.5228% (0.38 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.10 A, kept. Peak 1251 (2.15, 8.36, 120.50 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 4.39, residual support = 45.6: QB GLU- 36 - HN ASN 35 4.05 +/- 0.06 97.132% * 98.1783% (0.92 4.39 45.64) = 99.993% kept HB3 GLU- 29 - HN ASN 35 9.59 +/- 0.49 0.578% * 0.4803% (0.99 0.02 0.02) = 0.003% HB2 LYS+ 38 - HN ASN 35 7.76 +/- 0.11 1.975% * 0.1347% (0.28 0.02 0.02) = 0.003% HG3 GLU- 29 - HN ASN 35 10.69 +/- 0.56 0.308% * 0.3518% (0.73 0.02 0.02) = 0.001% HB3 GLU- 79 - HN ASN 35 20.60 +/- 0.64 0.006% * 0.4203% (0.87 0.02 0.02) = 0.000% HB2 GLN 90 - HN ASN 35 26.72 +/- 0.44 0.001% * 0.4345% (0.90 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 1252 (2.30, 8.48, 122.27 ppm): 10 chemical-shift based assignments, quality = 0.687, support = 3.0, residual support = 44.9: O QB MET 11 - HN MET 11 2.89 +/- 0.39 99.850% * 95.9228% (0.69 3.00 44.88) = 100.000% kept QG GLU- 15 - HN MET 11 11.87 +/- 2.09 0.080% * 0.2321% (0.25 0.02 0.02) = 0.000% QG GLU- 14 - HN MET 11 10.91 +/- 1.36 0.066% * 0.1436% (0.15 0.02 0.02) = 0.000% HG3 GLU- 36 - HN MET 11 21.19 +/- 4.22 0.003% * 0.8075% (0.87 0.02 0.02) = 0.000% HB2 GLU- 79 - HN MET 11 29.98 +/- 4.13 0.000% * 0.6760% (0.73 0.02 0.02) = 0.000% HB2 ASP- 44 - HN MET 11 26.03 +/- 3.42 0.001% * 0.1630% (0.18 0.02 0.02) = 0.000% QG GLU- 114 - HN MET 11 32.30 +/- 3.43 0.000% * 0.7455% (0.80 0.02 0.02) = 0.000% HG3 GLU- 25 - HN MET 11 29.28 +/- 4.09 0.000% * 0.1842% (0.20 0.02 0.02) = 0.000% HG2 MET 92 - HN MET 11 38.65 +/- 3.97 0.000% * 0.8075% (0.87 0.02 0.02) = 0.000% HG2 PRO 52 - HN MET 11 37.19 +/- 3.86 0.000% * 0.3176% (0.34 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 1253 (2.08, 8.48, 122.27 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 3.31, residual support = 44.9: HG2 MET 11 - HN MET 11 3.76 +/- 0.57 99.771% * 97.3782% (0.92 3.31 44.88) = 99.999% kept HB2 GLU- 14 - HN MET 11 11.38 +/- 1.33 0.196% * 0.6025% (0.95 0.02 0.02) = 0.001% HB2 PRO 68 - HN MET 11 17.70 +/- 4.16 0.026% * 0.3100% (0.49 0.02 0.02) = 0.000% QB GLN 32 - HN MET 11 21.92 +/- 3.18 0.005% * 0.1771% (0.28 0.02 0.02) = 0.000% HG2 PRO 58 - HN MET 11 30.18 +/- 3.80 0.001% * 0.6243% (0.98 0.02 0.02) = 0.000% HG3 PRO 52 - HN MET 11 37.77 +/- 4.48 0.000% * 0.6243% (0.98 0.02 0.02) = 0.000% HB2 PRO 93 - HN MET 11 32.44 +/- 4.04 0.001% * 0.1418% (0.22 0.02 0.02) = 0.000% HB VAL 24 - HN MET 11 30.77 +/- 3.84 0.001% * 0.1418% (0.22 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.01 A, kept. Peak 1254 (1.91, 8.48, 122.27 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 3.31, residual support = 44.9: HG3 MET 11 - HN MET 11 2.96 +/- 0.58 99.855% * 98.0255% (0.92 3.31 44.88) = 99.999% kept HB3 GLU- 14 - HN MET 11 11.27 +/- 1.63 0.140% * 0.4900% (0.76 0.02 0.02) = 0.001% HB3 GLN 30 - HN MET 11 22.64 +/- 3.15 0.002% * 0.2187% (0.34 0.02 0.02) = 0.000% HB3 PRO 58 - HN MET 11 28.30 +/- 3.97 0.001% * 0.4404% (0.69 0.02 0.02) = 0.000% HB2 LEU 40 - HN MET 11 23.46 +/- 2.69 0.001% * 0.0989% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN MET 11 24.79 +/- 3.39 0.001% * 0.1269% (0.20 0.02 0.02) = 0.000% HB3 MET 96 - HN MET 11 30.89 +/- 3.12 0.000% * 0.2875% (0.45 0.02 0.02) = 0.000% HB2 MET 92 - HN MET 11 37.21 +/- 4.01 0.000% * 0.3121% (0.49 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.01 A, kept. Peak 1255 (1.55, 8.48, 122.27 ppm): 7 chemical-shift based assignments, quality = 0.905, support = 0.0198, residual support = 0.0198: HG2 LYS+ 33 - HN MET 11 19.62 +/- 2.91 66.440% * 22.9200% (1.00 0.02 0.02) = 78.753% kept HD3 LYS+ 74 - HN MET 11 26.28 +/- 4.10 16.011% * 12.0587% (0.53 0.02 0.02) = 9.985% kept QG LYS+ 81 - HN MET 11 31.43 +/- 3.53 4.103% * 19.1444% (0.84 0.02 0.02) = 4.062% kept HG LEU 104 - HN MET 11 30.18 +/- 2.86 5.316% * 8.6021% (0.38 0.02 0.02) = 2.365% kept HG2 LYS+ 106 - HN MET 11 34.77 +/- 3.12 2.189% * 17.5161% (0.76 0.02 0.02) = 1.983% kept HB3 LYS+ 121 - HN MET 11 31.70 +/- 3.03 4.361% * 8.6021% (0.38 0.02 0.02) = 1.940% kept HB3 LYS+ 111 - HN MET 11 37.31 +/- 3.56 1.580% * 11.1564% (0.49 0.02 0.02) = 0.912% Distance limit 4.19 A violated in 20 structures by 13.98 A, eliminated. Peak unassigned. Peak 1256 (2.08, 8.37, 125.10 ppm): 8 chemical-shift based assignments, quality = 0.72, support = 3.59, residual support = 12.1: HG2 MET 11 - HN ALA 12 3.79 +/- 0.58 98.666% * 97.8430% (0.72 3.59 12.13) = 99.993% kept HB2 GLU- 14 - HN ALA 12 8.64 +/- 1.25 1.283% * 0.5438% (0.72 0.02 0.02) = 0.007% HB2 PRO 68 - HN ALA 12 15.90 +/- 3.64 0.048% * 0.1515% (0.20 0.02 0.02) = 0.000% HG2 PRO 58 - HN ALA 12 28.22 +/- 2.27 0.001% * 0.5342% (0.71 0.02 0.02) = 0.000% HB2 PRO 93 - HN ALA 12 30.20 +/- 2.39 0.001% * 0.2241% (0.30 0.02 0.02) = 0.000% HG3 PRO 52 - HN ALA 12 35.60 +/- 3.01 0.000% * 0.5342% (0.71 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN ALA 12 31.90 +/- 1.83 0.000% * 0.0954% (0.13 0.02 0.02) = 0.000% HB VAL 108 - HN ALA 12 34.41 +/- 1.88 0.000% * 0.0738% (0.10 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.01 A, kept. Peak 1257 (1.39, 8.37, 125.10 ppm): 13 chemical-shift based assignments, quality = 0.681, support = 2.3, residual support = 12.3: O QB ALA 12 - HN ALA 12 2.62 +/- 0.31 99.992% * 93.3820% (0.68 2.30 12.33) = 100.000% kept HG3 LYS+ 33 - HN ALA 12 17.85 +/- 3.62 0.004% * 0.8123% (0.68 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN ALA 12 18.04 +/- 2.65 0.002% * 0.7701% (0.65 0.02 0.02) = 0.000% HB3 LEU 73 - HN ALA 12 20.02 +/- 2.40 0.001% * 0.7172% (0.60 0.02 0.02) = 0.000% HB VAL 42 - HN ALA 12 21.51 +/- 1.89 0.000% * 0.7701% (0.65 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ALA 12 21.48 +/- 2.52 0.000% * 0.3850% (0.32 0.02 0.02) = 0.000% QB LEU 98 - HN ALA 12 24.06 +/- 2.25 0.000% * 0.6235% (0.52 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ALA 12 32.75 +/- 3.42 0.000% * 0.6876% (0.58 0.02 0.02) = 0.000% HB2 LEU 80 - HN ALA 12 28.15 +/- 2.83 0.000% * 0.2387% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ALA 12 32.04 +/- 2.00 0.000% * 0.5208% (0.44 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ALA 12 30.66 +/- 3.26 0.000% * 0.3530% (0.30 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ALA 12 34.26 +/- 2.01 0.000% * 0.6235% (0.52 0.02 0.02) = 0.000% HB3 PRO 93 - HN ALA 12 30.51 +/- 2.35 0.000% * 0.1162% (0.10 0.02 0.02) = 0.000% Distance limit 3.35 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 = 5.13: QB ALA 12 - HN SER 13 2.67 +/- 0.55 99.951% * 91.5358% (0.95 1.76 5.13) = 100.000% kept HG3 LYS+ 33 - HN SER 13 15.57 +/- 2.66 0.014% * 1.0389% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN SER 13 15.31 +/- 2.02 0.014% * 0.9849% (0.90 0.02 0.02) = 0.000% HB3 LEU 73 - HN SER 13 16.88 +/- 1.96 0.008% * 0.9173% (0.84 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN SER 13 18.19 +/- 2.01 0.007% * 0.4924% (0.45 0.02 0.02) = 0.000% HB VAL 42 - HN SER 13 18.63 +/- 1.48 0.003% * 0.9849% (0.90 0.02 0.02) = 0.000% QB LEU 98 - HN SER 13 21.86 +/- 1.79 0.001% * 0.7975% (0.73 0.02 0.02) = 0.000% HB2 LEU 80 - HN SER 13 25.12 +/- 2.18 0.001% * 0.3053% (0.28 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN SER 13 28.20 +/- 2.85 0.000% * 0.4515% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN SER 13 30.69 +/- 2.64 0.000% * 0.8794% (0.80 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN SER 13 29.32 +/- 1.63 0.000% * 0.6661% (0.61 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN SER 13 31.53 +/- 1.68 0.000% * 0.7975% (0.73 0.02 0.02) = 0.000% HB3 PRO 93 - HN SER 13 27.39 +/- 1.96 0.000% * 0.1486% (0.14 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 1259 (3.88, 8.32, 122.30 ppm): 6 chemical-shift based assignments, quality = 0.451, support = 2.47, residual support = 6.65: QB SER 13 - HN GLU- 14 3.14 +/- 0.64 99.918% * 95.5764% (0.45 2.47 6.65) = 99.999% kept HB3 SER 37 - HN GLU- 14 13.60 +/- 2.44 0.046% * 0.9996% (0.58 0.02 0.02) = 0.000% HB THR 39 - HN GLU- 14 13.90 +/- 2.07 0.034% * 0.8221% (0.48 0.02 0.02) = 0.000% HB THR 118 - HN GLU- 14 25.17 +/- 0.90 0.001% * 1.1941% (0.70 0.02 0.02) = 0.000% HB3 SER 82 - HN GLU- 14 26.05 +/- 2.17 0.001% * 0.4082% (0.24 0.02 0.02) = 0.000% HA ILE 89 - HN GLU- 14 29.82 +/- 1.58 0.000% * 0.9996% (0.58 0.02 0.02) = 0.000% Distance limit 4.53 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 = 0.52, support = 3.83, residual support = 42.8: QG GLU- 14 - HN GLU- 14 3.69 +/- 0.72 72.420% * 72.3988% (0.53 4.09 48.00) = 88.692% kept QG GLU- 15 - HN GLU- 14 4.92 +/- 0.96 26.548% * 25.1770% (0.42 1.79 1.72) = 11.306% kept QB MET 11 - HN GLU- 14 8.14 +/- 0.86 0.955% * 0.0917% (0.14 0.02 0.02) = 0.001% HB3 PHE 72 - HN GLU- 14 13.16 +/- 1.26 0.049% * 0.3872% (0.58 0.02 0.02) = 0.000% HB2 GLU- 29 - HN GLU- 14 16.51 +/- 2.76 0.018% * 0.3366% (0.51 0.02 0.02) = 0.000% HB2 ASP- 44 - HN GLU- 14 18.07 +/- 1.25 0.006% * 0.3366% (0.51 0.02 0.02) = 0.000% HG12 ILE 119 - HN GLU- 14 22.26 +/- 1.52 0.002% * 0.4595% (0.69 0.02 0.02) = 0.000% QG GLN 90 - HN GLU- 14 28.75 +/- 1.61 0.000% * 0.4157% (0.62 0.02 0.02) = 0.000% HB2 ASP- 105 - HN GLU- 14 25.96 +/- 1.15 0.001% * 0.1156% (0.17 0.02 0.02) = 0.000% HG3 MET 92 - HN GLU- 14 31.12 +/- 1.68 0.000% * 0.2812% (0.42 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.01 A, kept. Peak 1261 (2.08, 8.32, 122.30 ppm): 8 chemical-shift based assignments, quality = 0.695, support = 3.86, residual support = 48.0: O HB2 GLU- 14 - HN GLU- 14 3.12 +/- 0.60 99.526% * 97.9829% (0.70 3.86 48.00) = 99.998% kept HG2 MET 11 - HN GLU- 14 9.18 +/- 1.20 0.284% * 0.5094% (0.70 0.02 0.02) = 0.001% HB2 PRO 68 - HN GLU- 14 12.58 +/- 3.63 0.187% * 0.1416% (0.19 0.02 0.02) = 0.000% HG2 PRO 58 - HN GLU- 14 23.79 +/- 1.07 0.001% * 0.4993% (0.68 0.02 0.02) = 0.000% HB2 PRO 93 - HN GLU- 14 24.87 +/- 1.46 0.001% * 0.2094% (0.29 0.02 0.02) = 0.000% HG3 PRO 52 - HN GLU- 14 30.43 +/- 1.94 0.000% * 0.4993% (0.68 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN GLU- 14 27.39 +/- 1.13 0.000% * 0.0892% (0.12 0.02 0.02) = 0.000% HB VAL 108 - HN GLU- 14 28.99 +/- 1.41 0.000% * 0.0689% (0.09 0.02 0.02) = 0.000% Distance limit 3.90 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 = 3.87, residual support = 48.0: O HB3 GLU- 14 - HN GLU- 14 3.02 +/- 0.30 99.835% * 98.4609% (0.62 3.87 48.00) = 99.999% kept HG3 MET 11 - HN GLU- 14 9.53 +/- 0.88 0.160% * 0.4123% (0.51 0.02 0.02) = 0.001% HB2 LEU 40 - HN GLU- 14 17.05 +/- 1.56 0.004% * 0.4339% (0.53 0.02 0.02) = 0.000% HB3 MET 96 - HN GLU- 14 23.08 +/- 1.49 0.001% * 0.5665% (0.70 0.02 0.02) = 0.000% HB3 ARG+ 54 - HN GLU- 14 27.70 +/- 1.17 0.000% * 0.1264% (0.16 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 1263 (2.20, 7.69, 115.83 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 5.63, residual support = 83.7: QG GLN 17 - HN GLN 17 2.96 +/- 0.58 99.692% * 98.8404% (1.00 5.63 83.71) = 99.999% kept HB VAL 70 - HN GLN 17 8.72 +/- 0.98 0.289% * 0.3451% (0.98 0.02 0.02) = 0.001% HB2 MET 96 - HN GLN 17 15.85 +/- 0.78 0.007% * 0.2277% (0.65 0.02 0.02) = 0.000% HB2 GLU- 25 - HN GLN 17 20.26 +/- 0.97 0.002% * 0.3489% (0.99 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLN 17 17.21 +/- 1.56 0.005% * 0.0979% (0.28 0.02 0.02) = 0.000% HG2 GLU- 100 - HN GLN 17 18.57 +/- 1.91 0.003% * 0.0784% (0.22 0.02 0.02) = 0.000% HB3 ASP- 76 - HN GLN 17 18.00 +/- 0.59 0.003% * 0.0617% (0.18 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.02 A, kept. Peak 1264 (2.01, 7.69, 115.83 ppm): 9 chemical-shift based assignments, quality = 0.923, support = 4.7, residual support = 68.3: O HB2 GLN 17 - HN GLN 17 3.80 +/- 0.12 59.874% * 70.6042% (0.92 5.29 83.71) = 81.424% kept QB GLU- 15 - HN GLN 17 4.23 +/- 0.37 34.481% * 27.9366% (0.92 2.09 0.70) = 18.554% kept HB ILE 19 - HN GLN 17 6.52 +/- 0.72 2.946% * 0.2314% (0.80 0.02 0.02) = 0.013% HB3 PRO 68 - HN GLN 17 8.63 +/- 2.84 2.236% * 0.1636% (0.57 0.02 0.02) = 0.007% HG2 PRO 68 - HN GLN 17 9.84 +/- 1.69 0.352% * 0.2099% (0.73 0.02 0.02) = 0.001% HG3 GLN 30 - HN GLN 17 11.67 +/- 1.60 0.105% * 0.0644% (0.22 0.02 0.02) = 0.000% QB GLU- 114 - HN GLN 17 19.90 +/- 0.82 0.003% * 0.2507% (0.87 0.02 0.02) = 0.000% HB3 GLU- 25 - HN GLN 17 20.72 +/- 1.22 0.002% * 0.2884% (1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN GLN 17 23.85 +/- 0.76 0.001% * 0.2507% (0.87 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 1265 (1.79, 7.69, 115.83 ppm): 9 chemical-shift based assignments, quality = 0.98, support = 5.29, residual support = 83.7: O HB3 GLN 17 - HN GLN 17 2.98 +/- 0.36 99.246% * 98.6154% (0.98 5.29 83.71) = 99.998% kept QB LYS+ 65 - HN GLN 17 7.76 +/- 0.84 0.498% * 0.2761% (0.73 0.02 0.02) = 0.001% HB2 LEU 71 - HN GLN 17 9.81 +/- 1.23 0.127% * 0.2906% (0.76 0.02 0.02) = 0.000% QB LYS+ 66 - HN GLN 17 9.66 +/- 0.56 0.117% * 0.0666% (0.18 0.02 0.02) = 0.000% HB VAL 43 - HN GLN 17 15.45 +/- 0.89 0.006% * 0.1057% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 99 - HN GLN 17 18.10 +/- 1.05 0.002% * 0.1427% (0.38 0.02 0.02) = 0.000% QB LYS+ 102 - HN GLN 17 20.54 +/- 1.30 0.001% * 0.2306% (0.61 0.02 0.02) = 0.000% HG2 PRO 93 - HN GLN 17 20.43 +/- 1.09 0.001% * 0.1427% (0.38 0.02 0.02) = 0.000% QD LYS+ 81 - HN GLN 17 22.59 +/- 0.58 0.001% * 0.1297% (0.34 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.01 A, kept. Peak 1266 (2.01, 8.66, 110.73 ppm): 12 chemical-shift based assignments, quality = 0.975, support = 2.57, residual support = 7.56: QB GLU- 15 - HN GLY 16 2.49 +/- 0.55 95.950% * 95.2340% (0.98 2.57 7.57) = 99.974% kept HB3 PRO 68 - HN GLY 16 7.54 +/- 2.66 2.481% * 0.5943% (0.78 0.02 0.02) = 0.016% HB2 GLN 17 - HN GLY 16 6.12 +/- 0.13 0.811% * 0.7422% (0.98 0.02 18.38) = 0.007% HB ILE 19 - HN GLY 16 7.67 +/- 0.90 0.380% * 0.4202% (0.55 0.02 0.02) = 0.002% HG2 PRO 68 - HN GLY 16 8.89 +/- 1.67 0.226% * 0.3613% (0.47 0.02 0.02) = 0.001% HB2 GLN 30 - HN GLY 16 11.05 +/- 1.90 0.109% * 0.1300% (0.17 0.02 0.02) = 0.000% HG3 GLN 30 - HN GLY 16 12.11 +/- 1.90 0.037% * 0.3051% (0.40 0.02 0.02) = 0.000% HB3 GLU- 25 - HN GLY 16 21.37 +/- 1.70 0.001% * 0.7021% (0.92 0.02 0.02) = 0.000% HB3 GLU- 100 - HN GLY 16 18.86 +/- 2.13 0.002% * 0.1652% (0.22 0.02 0.02) = 0.000% QB GLU- 114 - HN GLY 16 20.48 +/- 0.91 0.001% * 0.4801% (0.63 0.02 0.02) = 0.000% HB ILE 119 - HN GLY 16 16.99 +/- 0.85 0.002% * 0.1300% (0.17 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN GLY 16 24.78 +/- 0.80 0.000% * 0.7356% (0.97 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 1267 (2.19, 8.27, 122.56 ppm): 6 chemical-shift based assignments, quality = 0.701, support = 5.81, residual support = 51.1: QG GLN 17 - HN VAL 18 3.52 +/- 0.24 99.732% * 98.7514% (0.70 5.81 51.13) = 99.999% kept HB VAL 70 - HN VAL 18 10.02 +/- 0.71 0.227% * 0.3028% (0.62 0.02 0.02) = 0.001% HB2 MET 96 - HN VAL 18 14.58 +/- 0.79 0.024% * 0.1167% (0.24 0.02 0.02) = 0.000% HB2 GLU- 25 - HN VAL 18 19.92 +/- 0.43 0.003% * 0.3909% (0.81 0.02 0.02) = 0.000% HG3 GLU- 29 - HN VAL 18 17.47 +/- 1.54 0.009% * 0.1167% (0.24 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN VAL 18 19.99 +/- 0.87 0.003% * 0.3215% (0.66 0.02 0.02) = 0.000% Distance limit 4.24 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 = 78.2: O HB VAL 18 - HN VAL 18 2.64 +/- 0.45 99.073% * 97.8725% (0.70 4.99 78.23) = 99.998% kept HB ILE 19 - HN VAL 18 6.28 +/- 0.23 0.721% * 0.1202% (0.21 0.02 22.31) = 0.001% HB2 LEU 67 - HN VAL 18 8.78 +/- 1.19 0.167% * 0.5109% (0.91 0.02 0.02) = 0.001% HG3 PRO 58 - HN VAL 18 13.92 +/- 0.63 0.008% * 0.4986% (0.89 0.02 0.02) = 0.000% HG2 PRO 68 - HN VAL 18 11.80 +/- 1.55 0.024% * 0.1502% (0.27 0.02 0.02) = 0.000% HB2 LEU 115 - HN VAL 18 15.85 +/- 1.32 0.004% * 0.5109% (0.91 0.02 0.02) = 0.000% HB3 ARG+ 54 - HN VAL 18 17.22 +/- 1.00 0.002% * 0.2421% (0.43 0.02 0.02) = 0.000% QB GLU- 114 - HN VAL 18 17.96 +/- 1.07 0.002% * 0.0946% (0.17 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.04 A, kept. Peak 1269 (1.81, 8.27, 122.56 ppm): 10 chemical-shift based assignments, quality = 0.329, support = 5.47, residual support = 51.1: HB3 GLN 17 - HN VAL 18 3.73 +/- 0.04 97.050% * 93.7826% (0.33 5.47 51.13) = 99.971% kept QB LYS+ 65 - HN VAL 18 7.03 +/- 0.53 2.437% * 0.9011% (0.87 0.02 0.02) = 0.024% QB LYS+ 66 - HN VAL 18 9.85 +/- 0.33 0.294% * 0.8392% (0.81 0.02 0.02) = 0.003% HB2 LEU 71 - HN VAL 18 10.96 +/- 0.38 0.155% * 0.8715% (0.84 0.02 0.02) = 0.001% HG2 PRO 93 - HN VAL 18 16.84 +/- 1.32 0.013% * 0.9958% (0.96 0.02 0.02) = 0.000% HB VAL 41 - HN VAL 18 15.42 +/- 0.49 0.020% * 0.6500% (0.62 0.02 0.02) = 0.000% HG LEU 123 - HN VAL 18 15.99 +/- 0.81 0.017% * 0.2505% (0.24 0.02 0.02) = 0.000% QB LYS+ 102 - HN VAL 18 21.04 +/- 0.79 0.003% * 0.9696% (0.93 0.02 0.02) = 0.000% HG12 ILE 103 - HN VAL 18 20.13 +/- 0.87 0.004% * 0.4891% (0.47 0.02 0.02) = 0.000% HB3 PRO 52 - HN VAL 18 19.13 +/- 1.16 0.006% * 0.2505% (0.24 0.02 0.02) = 0.000% Distance limit 3.89 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 = 5.27, residual support = 78.2: QG2 VAL 18 - HN VAL 18 2.18 +/- 0.54 99.443% * 98.2998% (0.91 5.27 78.23) = 99.999% kept QD1 ILE 19 - HN VAL 18 7.09 +/- 0.41 0.236% * 0.2073% (0.51 0.02 22.31) = 0.000% QD2 LEU 73 - HN VAL 18 6.80 +/- 0.61 0.277% * 0.0983% (0.24 0.02 0.02) = 0.000% QG2 THR 46 - HN VAL 18 9.82 +/- 0.80 0.029% * 0.3418% (0.84 0.02 0.02) = 0.000% QG1 VAL 43 - HN VAL 18 11.60 +/- 0.50 0.009% * 0.3932% (0.96 0.02 0.02) = 0.000% QG1 VAL 41 - HN VAL 18 13.58 +/- 0.34 0.004% * 0.3638% (0.89 0.02 0.02) = 0.000% HG LEU 31 - HN VAL 18 14.92 +/- 0.54 0.002% * 0.1479% (0.36 0.02 0.02) = 0.000% QD2 LEU 104 - HN VAL 18 17.64 +/- 0.67 0.001% * 0.1479% (0.36 0.02 0.02) = 0.000% Distance limit 3.32 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 = 8.61: QB ALA 64 - HN VAL 18 3.33 +/- 0.30 99.961% * 99.8615% (0.84 2.25 8.61) = 100.000% kept QD1 LEU 115 - HN VAL 18 12.46 +/- 0.80 0.039% * 0.1385% (0.13 0.02 0.02) = 0.000% Distance limit 4.15 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 = 0.435, support = 4.22, residual support = 16.2: HN PHE 59 - HN PHE 60 2.90 +/- 0.10 88.183% * 78.2571% (0.44 4.26 16.40) = 97.805% kept QE PHE 59 - HN THR 118 4.40 +/- 0.50 8.785% * 17.5565% (0.16 2.64 5.75) = 2.186% kept QE PHE 59 - HN PHE 60 5.69 +/- 0.63 2.097% * 0.2356% (0.28 0.02 16.40) = 0.007% HN HIS 122 - HN THR 118 6.56 +/- 0.16 0.674% * 0.1758% (0.21 0.02 4.25) = 0.002% HN PHE 59 - HN THR 118 9.50 +/- 0.50 0.079% * 0.2076% (0.25 0.02 5.75) = 0.000% HN LYS+ 66 - HN PHE 60 8.67 +/- 0.27 0.125% * 0.0680% (0.08 0.02 0.02) = 0.000% HN HIS 122 - HN PHE 60 11.72 +/- 0.47 0.021% * 0.3110% (0.37 0.02 0.02) = 0.000% HN LYS+ 66 - HN GLU- 15 12.43 +/- 0.90 0.016% * 0.1458% (0.18 0.02 0.02) = 0.000% QE PHE 59 - HN GLU- 15 17.38 +/- 0.89 0.002% * 0.5048% (0.61 0.02 0.02) = 0.000% HN PHE 59 - HN GLU- 15 19.16 +/- 0.89 0.001% * 0.7873% (0.95 0.02 0.02) = 0.000% HN HIS 122 - HN GLU- 15 19.94 +/- 1.33 0.001% * 0.6664% (0.80 0.02 0.02) = 0.000% HN LYS+ 66 - HN THR 118 12.91 +/- 0.62 0.012% * 0.0384% (0.05 0.02 0.02) = 0.000% HH2 TRP 87 - HN PHE 60 18.25 +/- 0.81 0.002% * 0.2821% (0.34 0.02 0.02) = 0.000% HH2 TRP 87 - HN GLU- 15 23.04 +/- 1.78 0.000% * 0.6043% (0.73 0.02 0.02) = 0.000% HH2 TRP 87 - HN THR 118 19.05 +/- 0.71 0.001% * 0.1594% (0.19 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 1273 (7.72, 8.20, 120.98 ppm): 18 chemical-shift based assignments, quality = 0.467, support = 5.28, residual support = 41.9: HN ALA 61 - HN PHE 60 2.76 +/- 0.12 99.965% * 95.0237% (0.47 5.28 41.87) = 100.000% kept HN ALA 61 - HN GLU- 15 14.96 +/- 0.92 0.004% * 0.7718% (1.00 0.02 0.02) = 0.000% HN ALA 61 - HN THR 118 12.62 +/- 0.42 0.011% * 0.2035% (0.26 0.02 0.02) = 0.000% HN TRP 27 - HN GLU- 15 17.38 +/- 1.44 0.002% * 0.5898% (0.76 0.02 0.02) = 0.000% HN THR 39 - HN GLU- 15 14.75 +/- 2.14 0.007% * 0.1527% (0.20 0.02 0.02) = 0.000% HN ALA 91 - HN PHE 60 16.63 +/- 0.66 0.002% * 0.3570% (0.46 0.02 0.02) = 0.000% HE3 TRP 87 - HN PHE 60 18.40 +/- 0.71 0.001% * 0.3124% (0.40 0.02 0.02) = 0.000% HN TRP 27 - HN PHE 60 19.63 +/- 0.85 0.001% * 0.2753% (0.36 0.02 0.02) = 0.000% HE3 TRP 87 - HN THR 118 18.36 +/- 0.66 0.001% * 0.1766% (0.23 0.02 0.02) = 0.000% HN ALA 91 - HN THR 118 20.19 +/- 0.82 0.001% * 0.2017% (0.26 0.02 0.02) = 0.000% HD1 TRP 87 - HN PHE 60 16.70 +/- 0.61 0.002% * 0.0631% (0.08 0.02 0.02) = 0.000% HE3 TRP 87 - HN GLU- 15 26.05 +/- 1.61 0.000% * 0.6695% (0.87 0.02 0.02) = 0.000% HN ALA 91 - HN GLU- 15 28.17 +/- 1.03 0.000% * 0.7650% (0.99 0.02 0.02) = 0.000% HN THR 39 - HN PHE 60 20.02 +/- 0.87 0.001% * 0.0713% (0.09 0.02 0.02) = 0.000% HD1 TRP 87 - HN THR 118 19.33 +/- 0.59 0.001% * 0.0356% (0.05 0.02 0.02) = 0.000% HD1 TRP 87 - HN GLU- 15 24.39 +/- 1.27 0.000% * 0.1352% (0.18 0.02 0.02) = 0.000% HN TRP 27 - HN THR 118 25.44 +/- 0.37 0.000% * 0.1556% (0.20 0.02 0.02) = 0.000% HN THR 39 - HN THR 118 20.96 +/- 0.35 0.001% * 0.0403% (0.05 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 1274 (2.97, 8.20, 120.98 ppm): 15 chemical-shift based assignments, quality = 0.467, support = 4.64, residual support = 69.8: O HB3 PHE 60 - HN PHE 60 2.72 +/- 0.36 99.740% * 95.5119% (0.47 4.64 69.81) = 99.999% kept QE LYS+ 106 - HN THR 118 9.66 +/- 0.90 0.082% * 0.2202% (0.25 0.02 2.40) = 0.000% HB2 PHE 97 - HN THR 118 8.61 +/- 0.32 0.126% * 0.1225% (0.14 0.02 0.02) = 0.000% HB3 PHE 60 - HN GLU- 15 15.38 +/- 0.98 0.005% * 0.8826% (1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HN PHE 60 13.43 +/- 0.86 0.010% * 0.3897% (0.44 0.02 0.02) = 0.000% HB2 PHE 97 - HN PHE 60 12.26 +/- 0.80 0.017% * 0.2167% (0.25 0.02 0.02) = 0.000% HB3 PHE 60 - HN THR 118 12.47 +/- 0.65 0.013% * 0.2328% (0.26 0.02 0.02) = 0.000% HB3 TRP 27 - HN GLU- 15 16.99 +/- 1.36 0.002% * 0.4296% (0.49 0.02 0.02) = 0.000% HB3 TRP 27 - HN PHE 60 16.96 +/- 0.88 0.002% * 0.2005% (0.23 0.02 0.02) = 0.000% HB2 ASN 35 - HN GLU- 15 18.56 +/- 2.36 0.001% * 0.2201% (0.25 0.02 0.02) = 0.000% HB2 PHE 97 - HN GLU- 15 20.77 +/- 1.17 0.001% * 0.4644% (0.53 0.02 0.02) = 0.000% QE LYS+ 106 - HN GLU- 15 23.60 +/- 1.40 0.000% * 0.8349% (0.95 0.02 0.02) = 0.000% HB2 ASN 35 - HN PHE 60 22.05 +/- 1.11 0.000% * 0.1027% (0.12 0.02 0.02) = 0.000% HB3 TRP 27 - HN THR 118 22.84 +/- 0.41 0.000% * 0.1133% (0.13 0.02 0.02) = 0.000% HB2 ASN 35 - HN THR 118 23.04 +/- 0.65 0.000% * 0.0580% (0.07 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 1275 (3.15, 8.20, 120.98 ppm): 6 chemical-shift based assignments, quality = 0.39, support = 4.0, residual support = 16.4: HB3 PHE 59 - HN PHE 60 3.56 +/- 0.30 98.613% * 96.9620% (0.39 4.00 16.40) = 99.996% kept HB3 PHE 59 - HN THR 118 7.57 +/- 0.54 1.375% * 0.2741% (0.22 0.02 5.75) = 0.004% HB3 PHE 59 - HN GLU- 15 19.93 +/- 0.94 0.004% * 1.0395% (0.84 0.02 0.02) = 0.000% HB3 TRP 49 - HN PHE 60 17.65 +/- 0.60 0.008% * 0.4651% (0.37 0.02 0.02) = 0.000% HB3 TRP 49 - HN GLU- 15 28.63 +/- 1.25 0.000% * 0.9965% (0.80 0.02 0.02) = 0.000% HB3 TRP 49 - HN THR 118 24.41 +/- 0.51 0.001% * 0.2628% (0.21 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.12 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 = 3.05, residual support = 6.48: T HN SER 117 - HN THR 118 2.61 +/- 0.14 99.977% * 97.7507% (0.17 10.00 3.05 6.48) = 100.000% kept T HN SER 117 - HN PHE 60 11.24 +/- 0.45 0.017% * 1.7701% (0.30 10.00 0.02 0.02) = 0.000% HN GLY 16 - HN PHE 60 13.87 +/- 0.45 0.005% * 0.1969% (0.34 1.00 0.02 0.02) = 0.000% HN GLY 16 - HN THR 118 19.83 +/- 0.82 0.001% * 0.1088% (0.19 1.00 0.02 0.02) = 0.000% HN SER 82 - HN PHE 60 21.11 +/- 0.69 0.000% * 0.1117% (0.19 1.00 0.02 0.02) = 0.000% HN SER 82 - HN THR 118 26.39 +/- 0.54 0.000% * 0.0617% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 3.15 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 = 4.28, residual support = 35.0: QG2 THR 118 - HN THR 118 3.58 +/- 0.10 98.689% * 99.1612% (0.13 4.28 34.96) = 99.989% kept QG2 THR 118 - HN PHE 60 7.44 +/- 0.45 1.311% * 0.8388% (0.23 0.02 0.02) = 0.011% Distance limit 3.94 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 = 4.18, residual support = 50.4: O HA PHE 60 - HN PHE 60 2.81 +/- 0.04 14.115% * 77.5638% (0.22 4.64 69.81) = 48.868% kept O HB THR 118 - HN THR 118 2.16 +/- 0.16 67.238% * 15.1239% (0.05 3.81 34.96) = 45.392% kept QB SER 117 - HN THR 118 2.76 +/- 0.34 18.625% * 6.9040% (0.03 3.13 6.48) = 5.740% kept HB THR 118 - HN PHE 60 9.07 +/- 0.55 0.014% * 0.1438% (0.09 0.02 0.02) = 0.000% HA PHE 60 - HN THR 118 10.62 +/- 0.52 0.005% * 0.1847% (0.12 0.02 0.02) = 0.000% QB SER 117 - HN PHE 60 11.85 +/- 0.39 0.003% * 0.0798% (0.05 0.02 0.02) = 0.000% Distance limit 3.01 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 = 3.73, residual support = 34.5: O HA THR 118 - HN THR 118 2.81 +/- 0.03 87.785% * 34.8646% (0.14 3.71 34.96) = 94.288% kept HA ILE 119 - HN THR 118 5.16 +/- 0.09 2.295% * 57.1804% (0.17 5.18 37.42) = 4.043% kept HD3 PRO 58 - HN PHE 60 4.10 +/- 0.24 9.700% * 5.5771% (0.06 1.43 0.02) = 1.667% kept HA ILE 119 - HN PHE 60 8.30 +/- 0.39 0.139% * 0.3996% (0.30 0.02 0.02) = 0.002% HA THR 118 - HN PHE 60 11.43 +/- 0.42 0.020% * 0.3405% (0.26 0.02 0.02) = 0.000% HA2 GLY 109 - HN PHE 60 12.65 +/- 0.57 0.011% * 0.1998% (0.15 0.02 0.02) = 0.000% HA VAL 75 - HN PHE 60 13.04 +/- 0.91 0.010% * 0.1672% (0.13 0.02 0.02) = 0.000% HA2 GLY 109 - HN THR 118 12.66 +/- 0.28 0.011% * 0.1103% (0.08 0.02 0.02) = 0.000% HD3 PRO 58 - HN THR 118 11.11 +/- 0.57 0.025% * 0.0431% (0.03 0.02 0.02) = 0.000% HB2 TRP 49 - HN PHE 60 17.10 +/- 0.79 0.002% * 0.3722% (0.28 0.02 0.02) = 0.000% HA ALA 84 - HN PHE 60 17.20 +/- 0.54 0.002% * 0.2882% (0.22 0.02 0.02) = 0.000% HA ALA 84 - HN THR 118 20.82 +/- 0.68 0.001% * 0.1592% (0.12 0.02 0.02) = 0.000% HA VAL 75 - HN THR 118 20.00 +/- 0.44 0.001% * 0.0923% (0.07 0.02 0.02) = 0.000% HB2 TRP 49 - HN THR 118 23.52 +/- 0.64 0.000% * 0.2055% (0.16 0.02 0.02) = 0.000% Distance limit 3.38 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 = 0.951, support = 0.0199, residual support = 15.6: O HA PHE 59 - HN PHE 60 3.60 +/- 0.05 80.809% * 16.0661% (0.99 0.02 16.40) = 95.076% kept HA ILE 56 - HN PHE 60 4.87 +/- 0.54 16.007% * 2.4844% (0.15 0.02 0.02) = 2.912% kept HA ASP- 113 - HN THR 118 6.60 +/- 0.29 2.247% * 7.8708% (0.48 0.02 0.02) = 1.295% kept HA PHE 59 - HN THR 118 8.08 +/- 0.39 0.679% * 12.9479% (0.80 0.02 5.75) = 0.644% HA ASP- 113 - HN PHE 60 12.46 +/- 0.56 0.049% * 9.7663% (0.60 0.02 0.02) = 0.035% HA ILE 56 - HN THR 118 10.31 +/- 0.68 0.162% * 2.0022% (0.12 0.02 0.02) = 0.024% HA LYS+ 99 - HN THR 118 15.54 +/- 0.23 0.013% * 3.6080% (0.22 0.02 0.02) = 0.003% HA PHE 59 - HN GLU- 15 18.12 +/- 0.97 0.005% * 6.3895% (0.39 0.02 0.02) = 0.002% HA TRP 87 - HN PHE 60 19.75 +/- 0.64 0.003% * 9.7663% (0.60 0.02 0.02) = 0.002% HA LYS+ 99 - HN PHE 60 17.61 +/- 0.86 0.006% * 4.4769% (0.28 0.02 0.02) = 0.002% HA TRP 87 - HN THR 118 20.29 +/- 0.66 0.003% * 7.8708% (0.48 0.02 0.02) = 0.001% HA LYS+ 99 - HN GLU- 15 19.01 +/- 1.64 0.004% * 1.7805% (0.11 0.02 0.02) = 0.001% HA ASN 35 - HN GLU- 15 18.17 +/- 2.17 0.007% * 1.1215% (0.07 0.02 0.02) = 0.001% HA ASN 35 - HN PHE 60 21.84 +/- 0.93 0.002% * 2.8199% (0.17 0.02 0.02) = 0.000% HA ASN 35 - HN THR 118 22.16 +/- 0.38 0.002% * 2.2726% (0.14 0.02 0.02) = 0.000% HA ILE 56 - HN GLU- 15 21.66 +/- 0.98 0.002% * 0.9881% (0.06 0.02 0.02) = 0.000% HA TRP 87 - HN GLU- 15 28.10 +/- 1.44 0.000% * 3.8841% (0.24 0.02 0.02) = 0.000% HA ASP- 113 - HN GLU- 15 28.09 +/- 1.07 0.000% * 3.8841% (0.24 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.49 A, kept. Peak 1283 (3.91, 8.18, 120.93 ppm): 15 chemical-shift based assignments, quality = 0.82, support = 4.29, residual support = 55.4: O HA PHE 60 - HN PHE 60 2.81 +/- 0.04 45.991% * 78.9730% (0.96 4.64 69.81) = 77.194% kept QB SER 117 - HN THR 118 2.76 +/- 0.34 53.701% * 19.9813% (0.36 3.13 6.48) = 22.805% kept HA LYS+ 121 - HN THR 118 6.65 +/- 0.16 0.260% * 0.0498% (0.14 0.02 9.70) = 0.000% HA PHE 60 - HN THR 118 10.62 +/- 0.52 0.017% * 0.2745% (0.77 0.02 0.02) = 0.000% QB SER 117 - HN PHE 60 11.85 +/- 0.39 0.008% * 0.1582% (0.44 0.02 0.02) = 0.000% HB THR 94 - HN PHE 60 11.32 +/- 0.51 0.011% * 0.0478% (0.13 0.02 0.02) = 0.000% HA PHE 60 - HN GLU- 15 15.12 +/- 0.89 0.002% * 0.1355% (0.38 0.02 0.02) = 0.000% HA2 GLY 51 - HN PHE 60 13.78 +/- 0.38 0.003% * 0.0786% (0.22 0.02 0.02) = 0.000% HA LYS+ 121 - HN PHE 60 14.57 +/- 0.41 0.002% * 0.0618% (0.17 0.02 0.02) = 0.000% HB THR 94 - HN THR 118 13.73 +/- 0.42 0.003% * 0.0385% (0.11 0.02 0.02) = 0.000% HA2 GLY 51 - HN THR 118 20.20 +/- 0.52 0.000% * 0.0633% (0.18 0.02 0.02) = 0.000% QB SER 117 - HN GLU- 15 23.80 +/- 0.96 0.000% * 0.0629% (0.18 0.02 0.02) = 0.000% HA LYS+ 121 - HN GLU- 15 23.37 +/- 1.38 0.000% * 0.0246% (0.07 0.02 0.02) = 0.000% HB THR 94 - HN GLU- 15 23.46 +/- 1.09 0.000% * 0.0190% (0.05 0.02 0.02) = 0.000% HA2 GLY 51 - HN GLU- 15 27.34 +/- 1.24 0.000% * 0.0312% (0.09 0.02 0.02) = 0.000% Distance limit 3.05 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 = 0.408, support = 2.81, residual support = 11.3: QG GLU- 14 - HN GLU- 15 3.43 +/- 0.78 43.805% * 16.9873% (0.36 2.46 1.72) = 43.798% kept QG GLU- 15 - HN GLU- 15 3.30 +/- 0.70 47.056% * 13.8318% (0.32 2.31 10.21) = 38.309% kept HG12 ILE 119 - HN THR 118 5.10 +/- 0.68 4.737% * 64.0096% (0.72 4.72 37.42) = 17.848% kept HG12 ILE 119 - HN PHE 60 6.73 +/- 0.62 1.020% * 0.3368% (0.89 0.02 0.02) = 0.020% HB2 ASP- 44 - HN PHE 60 7.03 +/- 0.94 0.596% * 0.3368% (0.89 0.02 0.49) = 0.012% HB3 PHE 72 - HN PHE 60 8.30 +/- 1.08 0.266% * 0.3625% (0.96 0.02 8.47) = 0.006% HB2 ASP- 105 - HN THR 118 5.74 +/- 0.46 2.063% * 0.0410% (0.11 0.02 5.08) = 0.005% HB3 PHE 72 - HN GLU- 15 10.46 +/- 1.24 0.105% * 0.1442% (0.38 0.02 0.02) = 0.001% QB MET 11 - HN GLU- 15 9.96 +/- 1.30 0.274% * 0.0510% (0.13 0.02 0.02) = 0.001% HB2 ASP- 44 - HN THR 118 13.76 +/- 0.55 0.010% * 0.2715% (0.72 0.02 0.02) = 0.000% QG GLU- 15 - HN PHE 60 14.95 +/- 0.88 0.008% * 0.3007% (0.79 0.02 0.02) = 0.000% HB3 PHE 72 - HN THR 118 14.77 +/- 0.92 0.007% * 0.2921% (0.77 0.02 0.02) = 0.000% QG GLU- 14 - HN PHE 60 16.37 +/- 1.18 0.004% * 0.3467% (0.91 0.02 0.02) = 0.000% HG3 MET 92 - HN PHE 60 14.86 +/- 0.91 0.007% * 0.1544% (0.41 0.02 0.02) = 0.000% HB2 ASP- 105 - HN PHE 60 12.46 +/- 0.63 0.019% * 0.0508% (0.13 0.02 0.02) = 0.000% QG GLN 90 - HN PHE 60 17.80 +/- 0.88 0.002% * 0.3723% (0.98 0.02 0.02) = 0.000% HB2 ASP- 44 - HN GLU- 15 15.58 +/- 0.96 0.006% * 0.1340% (0.35 0.02 0.02) = 0.000% HB2 GLU- 29 - HN GLU- 15 16.10 +/- 2.03 0.005% * 0.0786% (0.21 0.02 0.02) = 0.000% QG GLU- 15 - HN THR 118 19.95 +/- 1.29 0.001% * 0.2424% (0.64 0.02 0.02) = 0.000% QG GLN 90 - HN THR 118 20.66 +/- 1.15 0.001% * 0.3000% (0.79 0.02 0.02) = 0.000% HG3 MET 92 - HN THR 118 17.63 +/- 0.78 0.002% * 0.1244% (0.33 0.02 0.02) = 0.000% HG12 ILE 119 - HN GLU- 15 19.54 +/- 1.69 0.002% * 0.1340% (0.35 0.02 0.02) = 0.000% QG GLU- 14 - HN THR 118 23.07 +/- 0.91 0.000% * 0.2794% (0.74 0.02 0.02) = 0.000% QB MET 11 - HN PHE 60 23.49 +/- 2.48 0.001% * 0.1281% (0.34 0.02 0.02) = 0.000% HB2 GLU- 29 - HN PHE 60 21.91 +/- 1.37 0.001% * 0.1976% (0.52 0.02 0.02) = 0.000% QG GLN 90 - HN GLU- 15 26.92 +/- 1.16 0.000% * 0.1480% (0.39 0.02 0.02) = 0.000% HB2 GLU- 29 - HN THR 118 27.11 +/- 0.76 0.000% * 0.1592% (0.42 0.02 0.02) = 0.000% QB MET 11 - HN THR 118 28.96 +/- 2.60 0.000% * 0.1032% (0.27 0.02 0.02) = 0.000% HB2 ASP- 105 - HN GLU- 15 23.52 +/- 1.04 0.000% * 0.0202% (0.05 0.02 0.02) = 0.000% HG3 MET 92 - HN GLU- 15 28.72 +/- 1.31 0.000% * 0.0614% (0.16 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.01 A, kept. Peak 1287 (1.99, 8.18, 120.93 ppm): 30 chemical-shift based assignments, quality = 0.241, support = 1.68, residual support = 6.56: O QB GLU- 15 - HN GLU- 15 2.95 +/- 0.38 83.811% * 7.3394% (0.06 2.13 10.21) = 63.013% kept QB GLU- 114 - HN THR 118 4.48 +/- 0.43 10.113% * 27.5558% (0.48 1.01 0.42) = 28.547% kept HB2 LEU 115 - HN THR 118 5.56 +/- 0.27 2.182% * 21.1753% (0.69 0.54 0.02) = 4.732% kept HG3 PRO 58 - HN PHE 60 6.27 +/- 0.27 1.045% * 33.6211% (0.89 0.67 0.02) = 3.598% kept HB2 LEU 115 - HN PHE 60 6.87 +/- 0.76 0.690% * 0.9729% (0.86 0.02 0.02) = 0.069% HB2 GLN 17 - HN GLU- 15 6.70 +/- 0.89 1.229% * 0.0688% (0.06 0.02 0.70) = 0.009% HB VAL 18 - HN PHE 60 8.10 +/- 0.81 0.288% * 0.2797% (0.25 0.02 3.09) = 0.008% HB ILE 19 - HN GLU- 15 8.71 +/- 1.13 0.241% * 0.3064% (0.27 0.02 0.02) = 0.008% QB GLU- 114 - HN PHE 60 10.35 +/- 0.74 0.061% * 0.6803% (0.60 0.02 0.02) = 0.004% HB2 LEU 67 - HN PHE 60 10.80 +/- 0.86 0.046% * 0.5459% (0.48 0.02 0.02) = 0.003% HG3 PRO 58 - HN THR 118 12.09 +/- 0.82 0.025% * 0.8107% (0.72 0.02 0.02) = 0.002% HB2 LEU 67 - HN GLU- 15 11.02 +/- 1.81 0.073% * 0.2171% (0.19 0.02 0.02) = 0.002% HG2 PRO 68 - HN GLU- 15 12.24 +/- 2.27 0.037% * 0.3409% (0.30 0.02 0.02) = 0.001% HB ILE 19 - HN PHE 60 12.76 +/- 0.69 0.016% * 0.7704% (0.68 0.02 0.02) = 0.001% HG2 PRO 68 - HN PHE 60 14.10 +/- 1.40 0.011% * 0.8572% (0.76 0.02 0.02) = 0.001% HB VAL 18 - HN GLU- 15 10.31 +/- 0.80 0.066% * 0.1112% (0.10 0.02 0.02) = 0.001% HB2 GLN 17 - HN PHE 60 11.45 +/- 0.86 0.031% * 0.1731% (0.15 0.02 0.02) = 0.001% HB2 LEU 67 - HN THR 118 13.85 +/- 2.03 0.012% * 0.4400% (0.39 0.02 0.02) = 0.001% HG2 PRO 68 - HN THR 118 16.09 +/- 2.63 0.007% * 0.6908% (0.61 0.02 0.02) = 0.000% QB GLU- 15 - HN PHE 60 14.92 +/- 0.54 0.006% * 0.1731% (0.15 0.02 0.02) = 0.000% HB VAL 18 - HN THR 118 16.64 +/- 1.52 0.003% * 0.2254% (0.20 0.02 0.02) = 0.000% HB ILE 19 - HN THR 118 19.83 +/- 0.37 0.001% * 0.6209% (0.55 0.02 0.02) = 0.000% HG3 PRO 58 - HN GLU- 15 21.32 +/- 0.98 0.001% * 0.4000% (0.35 0.02 0.02) = 0.000% HB2 LEU 115 - HN GLU- 15 22.94 +/- 1.21 0.000% * 0.3869% (0.34 0.02 0.02) = 0.000% QB GLU- 15 - HN THR 118 19.96 +/- 0.81 0.001% * 0.1395% (0.12 0.02 0.02) = 0.000% HB2 GLN 17 - HN THR 118 20.06 +/- 0.79 0.001% * 0.1395% (0.12 0.02 0.02) = 0.000% HB3 GLU- 25 - HN GLU- 15 20.93 +/- 1.86 0.001% * 0.1240% (0.11 0.02 0.02) = 0.000% QB GLU- 114 - HN GLU- 15 23.88 +/- 0.96 0.000% * 0.2706% (0.24 0.02 0.02) = 0.000% HB3 GLU- 25 - HN PHE 60 24.68 +/- 0.83 0.000% * 0.3118% (0.28 0.02 0.02) = 0.000% HB3 GLU- 25 - HN THR 118 30.24 +/- 0.36 0.000% * 0.2513% (0.22 0.02 0.02) = 0.000% Distance limit 3.26 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 = 0.132, support = 0.0192, residual support = 0.147: QG1 ILE 56 - HN PHE 60 4.42 +/- 0.71 89.310% * 0.7483% (0.09 0.02 0.02) = 77.489% kept QD LYS+ 106 - HN THR 118 9.39 +/- 1.31 2.083% * 1.7847% (0.22 0.02 2.40) = 4.310% kept HG3 PRO 93 - HN PHE 60 9.46 +/- 0.69 1.130% * 2.8896% (0.36 0.02 0.02) = 3.788% kept HD2 LYS+ 111 - HN THR 118 9.51 +/- 0.37 1.221% * 2.0944% (0.26 0.02 0.02) = 2.964% kept HB2 LEU 123 - HN THR 118 9.45 +/- 0.73 1.273% * 1.7109% (0.21 0.02 0.02) = 2.526% kept HB2 LEU 73 - HN PHE 60 11.94 +/- 1.01 0.412% * 3.6490% (0.45 0.02 1.47) = 1.745% kept HB2 LEU 73 - HN GLU- 15 13.51 +/- 1.36 0.185% * 7.8187% (0.97 0.02 0.02) = 1.675% kept QG1 ILE 56 - HN THR 118 8.32 +/- 0.55 3.203% * 0.4228% (0.05 0.02 0.02) = 1.571% kept HB3 MET 92 - HN PHE 60 13.00 +/- 0.75 0.181% * 3.7811% (0.47 0.02 0.02) = 0.793% QD LYS+ 106 - HN PHE 60 13.43 +/- 0.60 0.160% * 3.1583% (0.39 0.02 0.02) = 0.586% HD2 LYS+ 111 - HN PHE 60 13.63 +/- 0.51 0.128% * 3.7063% (0.46 0.02 0.02) = 0.548% HB2 LEU 123 - HN PHE 60 14.05 +/- 0.94 0.123% * 3.0277% (0.37 0.02 0.02) = 0.432% QD LYS+ 99 - HN THR 118 13.01 +/- 0.67 0.194% * 1.7109% (0.21 0.02 0.02) = 0.384% QD LYS+ 99 - HN GLU- 15 18.27 +/- 1.68 0.027% * 6.4873% (0.80 0.02 0.02) = 0.205% QD LYS+ 99 - HN PHE 60 16.39 +/- 0.86 0.051% * 3.0277% (0.37 0.02 0.02) = 0.177% HG3 PRO 93 - HN THR 118 14.63 +/- 0.44 0.084% * 1.6329% (0.20 0.02 0.02) = 0.159% HB3 MET 92 - HN THR 118 15.73 +/- 0.71 0.058% * 2.1367% (0.26 0.02 0.02) = 0.143% HB2 LEU 123 - HN GLU- 15 20.46 +/- 1.80 0.014% * 6.4873% (0.80 0.02 0.02) = 0.108% QD LYS+ 38 - HN GLU- 15 17.80 +/- 2.10 0.039% * 1.8037% (0.22 0.02 0.02) = 0.082% HB2 LEU 73 - HN THR 118 17.80 +/- 0.48 0.028% * 2.0621% (0.25 0.02 0.02) = 0.068% QD LYS+ 102 - HN THR 118 16.46 +/- 1.24 0.038% * 1.2097% (0.15 0.02 0.02) = 0.053% QD LYS+ 106 - HN GLU- 15 23.15 +/- 1.33 0.006% * 6.7671% (0.84 0.02 0.02) = 0.045% HG3 PRO 93 - HN GLU- 15 24.27 +/- 1.23 0.004% * 6.1915% (0.76 0.02 0.02) = 0.029% QD LYS+ 102 - HN PHE 60 20.62 +/- 0.95 0.011% * 2.1407% (0.26 0.02 0.02) = 0.028% QG1 ILE 56 - HN GLU- 15 19.31 +/- 1.10 0.015% * 1.6033% (0.20 0.02 0.02) = 0.027% QD LYS+ 102 - HN GLU- 15 24.44 +/- 1.69 0.005% * 4.5868% (0.57 0.02 0.02) = 0.025% HB3 MET 92 - HN GLU- 15 27.21 +/- 0.99 0.002% * 8.1017% (1.00 0.02 0.02) = 0.020% HD2 LYS+ 111 - HN GLU- 15 30.17 +/- 1.05 0.001% * 7.9413% (0.98 0.02 0.02) = 0.010% QD LYS+ 38 - HN PHE 60 22.62 +/- 0.78 0.007% * 0.8418% (0.10 0.02 0.02) = 0.007% QD LYS+ 38 - HN THR 118 21.86 +/- 0.52 0.008% * 0.4757% (0.06 0.02 0.02) = 0.004% Distance limit 4.16 A violated in 9 structures by 0.40 A, eliminated. Peak unassigned. Peak 1289 (1.41, 8.20, 120.98 ppm): 33 chemical-shift based assignments, quality = 0.244, support = 2.64, residual support = 41.6: QB ALA 61 - HN PHE 60 4.33 +/- 0.10 59.410% * 72.5451% (0.25 2.66 41.87) = 99.310% kept HD3 LYS+ 121 - HN THR 118 5.15 +/- 0.65 24.800% * 0.5409% (0.24 0.02 9.70) = 0.309% HG12 ILE 19 - HN GLU- 15 7.16 +/- 1.14 4.518% * 1.8558% (0.84 0.02 0.02) = 0.193% QB ALA 12 - HN GLU- 15 7.11 +/- 1.03 4.997% * 0.8338% (0.38 0.02 0.02) = 0.096% QB ALA 110 - HN PHE 60 7.71 +/- 0.80 2.380% * 0.7924% (0.36 0.02 0.02) = 0.043% HB3 LYS+ 74 - HN PHE 60 10.30 +/- 1.12 0.421% * 0.9299% (0.42 0.02 0.02) = 0.009% HB3 LEU 67 - HN GLU- 15 11.18 +/- 1.90 0.453% * 0.8338% (0.38 0.02 0.02) = 0.009% QG LYS+ 66 - HN PHE 60 8.27 +/- 0.73 1.318% * 0.2309% (0.10 0.02 0.02) = 0.007% QB ALA 61 - HN GLU- 15 11.54 +/- 1.02 0.207% * 1.1689% (0.53 0.02 0.02) = 0.006% QB ALA 110 - HN THR 118 10.17 +/- 0.30 0.361% * 0.4478% (0.20 0.02 0.02) = 0.004% HB3 LYS+ 74 - HN GLU- 15 13.71 +/- 0.92 0.067% * 1.9925% (0.90 0.02 0.02) = 0.003% HD3 LYS+ 121 - HN PHE 60 13.20 +/- 1.40 0.105% * 0.9572% (0.43 0.02 0.02) = 0.002% HB3 LEU 67 - HN PHE 60 12.08 +/- 0.87 0.138% * 0.3892% (0.18 0.02 0.02) = 0.001% QG LYS+ 66 - HN THR 118 10.34 +/- 0.54 0.337% * 0.1305% (0.06 0.02 0.02) = 0.001% HG12 ILE 19 - HN PHE 60 14.41 +/- 0.81 0.045% * 0.8661% (0.39 0.02 0.02) = 0.001% QB ALA 61 - HN THR 118 12.24 +/- 0.45 0.121% * 0.3083% (0.14 0.02 0.02) = 0.001% QG LYS+ 66 - HN GLU- 15 13.53 +/- 0.85 0.072% * 0.4946% (0.22 0.02 0.02) = 0.001% QB LEU 98 - HN PHE 60 14.97 +/- 0.84 0.036% * 0.6708% (0.30 0.02 0.02) = 0.001% QB LEU 98 - HN THR 118 13.70 +/- 0.19 0.059% * 0.3791% (0.17 0.02 0.02) = 0.001% HB2 LEU 80 - HN PHE 60 16.87 +/- 1.30 0.019% * 1.0277% (0.46 0.02 0.02) = 0.000% QB LEU 98 - HN GLU- 15 17.94 +/- 1.51 0.013% * 1.4373% (0.65 0.02 0.02) = 0.000% HB3 LEU 67 - HN THR 118 14.48 +/- 2.16 0.058% * 0.2199% (0.10 0.02 0.02) = 0.000% HG LEU 80 - HN PHE 60 17.30 +/- 1.29 0.016% * 0.7530% (0.34 0.02 0.02) = 0.000% HG LEU 80 - HN GLU- 15 19.88 +/- 1.21 0.007% * 1.6133% (0.73 0.02 0.02) = 0.000% HB2 LEU 80 - HN GLU- 15 20.94 +/- 0.97 0.005% * 2.2021% (0.99 0.02 0.02) = 0.000% QB ALA 110 - HN GLU- 15 21.35 +/- 1.09 0.004% * 1.6979% (0.76 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN GLU- 15 23.66 +/- 2.38 0.003% * 2.0509% (0.92 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN THR 118 18.94 +/- 0.67 0.009% * 0.5255% (0.24 0.02 0.02) = 0.000% QB ALA 12 - HN PHE 60 19.94 +/- 1.63 0.008% * 0.3892% (0.18 0.02 0.02) = 0.000% HG12 ILE 19 - HN THR 118 21.78 +/- 0.43 0.004% * 0.4894% (0.22 0.02 0.02) = 0.000% HB2 LEU 80 - HN THR 118 22.85 +/- 0.86 0.003% * 0.5808% (0.26 0.02 0.02) = 0.000% HG LEU 80 - HN THR 118 23.35 +/- 1.00 0.003% * 0.4255% (0.19 0.02 0.02) = 0.000% QB ALA 12 - HN THR 118 25.47 +/- 1.56 0.002% * 0.2199% (0.10 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.06 A, kept. Peak 1291 (1.28, 8.08, 121.56 ppm): 14 chemical-shift based assignments, quality = 0.895, support = 3.69, residual support = 25.2: O QB ALA 34 - HN ALA 34 1.98 +/- 0.07 99.467% * 96.2046% (0.89 3.69 25.22) = 99.999% kept QG2 THR 39 - HN ALA 34 5.56 +/- 0.25 0.211% * 0.1615% (0.28 0.02 9.84) = 0.000% QG2 THR 77 - HN LEU 80 5.41 +/- 0.17 0.249% * 0.1159% (0.20 0.02 0.02) = 0.000% QG2 THR 23 - HN LEU 80 7.45 +/- 0.79 0.048% * 0.5158% (0.89 0.02 4.05) = 0.000% HG3 LYS+ 38 - HN ALA 34 9.25 +/- 0.37 0.010% * 0.3057% (0.52 0.02 0.02) = 0.000% QB ALA 91 - HN LEU 80 9.49 +/- 1.25 0.011% * 0.1447% (0.25 0.02 0.02) = 0.000% QG2 ILE 56 - HN LEU 80 12.58 +/- 1.23 0.002% * 0.3779% (0.65 0.02 0.02) = 0.000% QG2 THR 23 - HN ALA 34 14.32 +/- 0.40 0.001% * 0.5759% (0.99 0.02 0.02) = 0.000% QB ALA 34 - HN LEU 80 15.47 +/- 0.26 0.000% * 0.4667% (0.80 0.02 0.02) = 0.000% QG2 ILE 56 - HN ALA 34 17.58 +/- 1.02 0.000% * 0.4219% (0.72 0.02 0.02) = 0.000% QG2 THR 77 - HN ALA 34 16.44 +/- 0.28 0.000% * 0.1294% (0.22 0.02 0.02) = 0.000% QG2 THR 39 - HN LEU 80 18.32 +/- 0.47 0.000% * 0.1447% (0.25 0.02 0.02) = 0.000% QB ALA 91 - HN ALA 34 20.88 +/- 0.62 0.000% * 0.1615% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN LEU 80 27.05 +/- 0.54 0.000% * 0.2738% (0.47 0.02 0.02) = 0.000% Distance limit 2.76 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 = 3.54, residual support = 25.5: O HA ALA 34 - HN ALA 34 2.76 +/- 0.01 95.906% * 45.5242% (0.56 3.50 25.22) = 96.243% kept HA LYS+ 81 - HN LEU 80 4.82 +/- 0.11 3.396% * 50.1400% (0.47 4.63 32.78) = 3.754% kept HA GLU- 36 - HN ALA 34 6.78 +/- 0.06 0.433% * 0.1890% (0.41 0.02 0.02) = 0.002% HA ASN 28 - HN ALA 34 7.90 +/- 0.25 0.178% * 0.3514% (0.76 0.02 0.02) = 0.001% HA1 GLY 101 - HN ALA 34 10.38 +/- 2.19 0.068% * 0.1726% (0.37 0.02 0.02) = 0.000% HA ASN 28 - HN LEU 80 12.16 +/- 0.30 0.013% * 0.3147% (0.68 0.02 1.47) = 0.000% HA ARG+ 54 - HN LEU 80 17.09 +/- 1.16 0.002% * 0.4037% (0.88 0.02 0.02) = 0.000% HA ALA 124 - HN ALA 34 19.23 +/- 1.32 0.001% * 0.4244% (0.92 0.02 0.02) = 0.000% HA LEU 115 - HN ALA 34 20.41 +/- 0.48 0.001% * 0.3339% (0.72 0.02 0.02) = 0.000% HA LEU 115 - HN LEU 80 20.99 +/- 0.65 0.001% * 0.2990% (0.65 0.02 0.02) = 0.000% HA ALA 34 - HN LEU 80 20.32 +/- 0.33 0.001% * 0.2331% (0.51 0.02 0.02) = 0.000% HA LYS+ 81 - HN ALA 34 20.80 +/- 0.33 0.001% * 0.2419% (0.52 0.02 0.02) = 0.000% HA ARG+ 54 - HN ALA 34 25.55 +/- 1.23 0.000% * 0.4507% (0.98 0.02 0.02) = 0.000% HA1 GLY 101 - HN LEU 80 22.81 +/- 2.44 0.000% * 0.1546% (0.34 0.02 0.02) = 0.000% HA GLU- 36 - HN LEU 80 24.04 +/- 0.25 0.000% * 0.1693% (0.37 0.02 0.02) = 0.000% HA GLU- 114 - HN ALA 34 24.01 +/- 0.62 0.000% * 0.1146% (0.25 0.02 0.02) = 0.000% HA GLU- 114 - HN LEU 80 24.49 +/- 0.56 0.000% * 0.1027% (0.22 0.02 0.02) = 0.000% HA ALA 124 - HN LEU 80 30.63 +/- 0.86 0.000% * 0.3802% (0.82 0.02 0.02) = 0.000% Distance limit 3.29 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 = 0.948, support = 6.7, residual support = 40.6: O HA LYS+ 33 - HN ALA 34 3.62 +/- 0.01 73.451% * 78.1481% (0.99 6.83 43.27) = 93.710% kept HA GLN 32 - HN ALA 34 4.50 +/- 0.13 20.237% * 19.0036% (0.34 4.82 0.58) = 6.279% kept HA GLU- 29 - HN ALA 34 7.36 +/- 0.19 1.057% * 0.2290% (0.99 0.02 0.02) = 0.004% HB2 SER 82 - HN LEU 80 7.43 +/- 0.59 1.120% * 0.1958% (0.85 0.02 0.32) = 0.004% HB2 SER 37 - HN ALA 34 6.45 +/- 0.75 3.288% * 0.0405% (0.17 0.02 0.02) = 0.002% HA VAL 70 - HN ALA 34 8.53 +/- 0.32 0.448% * 0.1850% (0.80 0.02 0.02) = 0.001% HA SER 48 - HN LEU 80 9.72 +/- 0.78 0.227% * 0.1255% (0.54 0.02 0.02) = 0.000% HA VAL 18 - HN ALA 34 12.17 +/- 0.50 0.053% * 0.2265% (0.98 0.02 0.02) = 0.000% HA ALA 88 - HN LEU 80 11.93 +/- 0.40 0.059% * 0.0777% (0.34 0.02 0.02) = 0.000% HA VAL 18 - HN LEU 80 15.05 +/- 0.31 0.014% * 0.2028% (0.88 0.02 0.02) = 0.000% HA GLU- 29 - HN LEU 80 15.43 +/- 0.36 0.012% * 0.2051% (0.89 0.02 0.02) = 0.000% HB2 SER 82 - HN ALA 34 18.31 +/- 0.73 0.005% * 0.2186% (0.94 0.02 0.02) = 0.000% HD2 PRO 52 - HN LEU 80 15.14 +/- 1.12 0.016% * 0.0410% (0.18 0.02 0.02) = 0.000% HA LYS+ 33 - HN LEU 80 20.06 +/- 0.31 0.003% * 0.2051% (0.89 0.02 0.02) = 0.000% HA GLN 32 - HN LEU 80 18.44 +/- 0.29 0.004% * 0.0706% (0.30 0.02 0.02) = 0.000% HA VAL 70 - HN LEU 80 21.32 +/- 0.22 0.002% * 0.1657% (0.72 0.02 0.02) = 0.000% HA GLN 116 - HN ALA 34 23.00 +/- 0.58 0.001% * 0.1850% (0.80 0.02 0.02) = 0.000% HA GLN 116 - HN LEU 80 24.70 +/- 0.69 0.001% * 0.1657% (0.72 0.02 0.02) = 0.000% HA ALA 88 - HN ALA 34 22.50 +/- 0.33 0.001% * 0.0867% (0.37 0.02 0.02) = 0.000% HA SER 48 - HN ALA 34 24.56 +/- 0.63 0.001% * 0.1401% (0.61 0.02 0.02) = 0.000% HB2 SER 37 - HN LEU 80 23.99 +/- 0.93 0.001% * 0.0362% (0.16 0.02 0.02) = 0.000% HD2 PRO 52 - HN ALA 34 26.69 +/- 0.65 0.000% * 0.0457% (0.20 0.02 0.02) = 0.000% Distance limit 3.88 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 = 5.71, residual support = 42.7: HG3 LYS+ 33 - HN ALA 34 3.57 +/- 0.25 88.499% * 83.6279% (0.76 5.77 43.27) = 98.749% kept QB ALA 84 - HN LEU 80 5.31 +/- 0.20 9.172% * 10.1736% (0.54 0.99 0.02) = 1.245% kept HB VAL 42 - HN ALA 34 8.87 +/- 0.28 0.404% * 0.3169% (0.83 0.02 0.02) = 0.002% HB3 LEU 73 - HN ALA 34 9.12 +/- 0.52 0.342% * 0.3403% (0.89 0.02 0.02) = 0.002% HG LEU 98 - HN ALA 34 9.29 +/- 0.64 0.329% * 0.1847% (0.49 0.02 0.02) = 0.001% QB LEU 98 - HN ALA 34 7.94 +/- 0.52 0.861% * 0.0664% (0.17 0.02 0.02) = 0.001% HB3 LEU 73 - HN LEU 80 10.67 +/- 0.37 0.133% * 0.3048% (0.80 0.02 0.02) = 0.001% HG3 LYS+ 102 - HN ALA 34 14.92 +/- 1.70 0.023% * 0.3502% (0.92 0.02 0.02) = 0.000% HB3 PRO 93 - HN LEU 80 13.82 +/- 0.93 0.030% * 0.2198% (0.58 0.02 0.02) = 0.000% HB3 ASP- 44 - HN LEU 80 11.80 +/- 0.47 0.073% * 0.0847% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ALA 34 16.52 +/- 0.71 0.010% * 0.3786% (1.00 0.02 0.02) = 0.000% HB VAL 42 - HN LEU 80 16.49 +/- 0.45 0.010% * 0.2838% (0.75 0.02 0.02) = 0.000% QB ALA 12 - HN ALA 34 15.90 +/- 1.83 0.015% * 0.1424% (0.37 0.02 0.02) = 0.000% HB3 ASP- 44 - HN ALA 34 14.73 +/- 0.48 0.020% * 0.0946% (0.25 0.02 0.02) = 0.000% QB ALA 84 - HN ALA 34 16.99 +/- 0.29 0.008% * 0.2301% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LEU 80 18.45 +/- 1.55 0.006% * 0.2597% (0.68 0.02 0.02) = 0.000% QB ALA 124 - HN ALA 34 16.36 +/- 1.20 0.012% * 0.1424% (0.37 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN ALA 34 18.99 +/- 0.98 0.004% * 0.3169% (0.83 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LEU 80 19.52 +/- 1.02 0.004% * 0.3391% (0.89 0.02 0.02) = 0.000% HG LEU 98 - HN LEU 80 17.12 +/- 0.41 0.008% * 0.1654% (0.44 0.02 0.02) = 0.000% HB2 LEU 63 - HN ALA 34 15.40 +/- 0.99 0.015% * 0.0664% (0.17 0.02 0.02) = 0.000% HB3 PRO 93 - HN ALA 34 21.10 +/- 0.62 0.002% * 0.2454% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LEU 80 21.90 +/- 1.28 0.002% * 0.2838% (0.75 0.02 0.02) = 0.000% QB LEU 98 - HN LEU 80 17.02 +/- 0.38 0.008% * 0.0595% (0.16 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LEU 80 24.11 +/- 0.72 0.001% * 0.3280% (0.86 0.02 0.02) = 0.000% HB2 LEU 63 - HN LEU 80 18.38 +/- 0.66 0.005% * 0.0595% (0.16 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LEU 80 25.36 +/- 0.93 0.001% * 0.3137% (0.82 0.02 0.02) = 0.000% QB ALA 12 - HN LEU 80 22.67 +/- 2.00 0.002% * 0.1275% (0.34 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ALA 34 27.51 +/- 0.56 0.000% * 0.3662% (0.96 0.02 0.02) = 0.000% QB ALA 124 - HN LEU 80 26.13 +/- 0.72 0.001% * 0.1275% (0.34 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 3 structures by 0.33 A, kept. Peak 1295 (1.87, 8.08, 121.56 ppm): 26 chemical-shift based assignments, quality = 0.725, support = 6.08, residual support = 43.1: QB LYS+ 33 - HN ALA 34 2.72 +/- 0.22 97.627% * 54.1786% (0.72 6.10 43.27) = 98.896% kept QB LYS+ 81 - HN LEU 80 5.59 +/- 0.08 1.399% * 42.0797% (0.78 4.43 32.78) = 1.101% kept HB3 GLN 30 - HN ALA 34 6.23 +/- 0.37 0.835% * 0.1680% (0.69 0.02 0.24) = 0.003% HB3 LYS+ 38 - HN ALA 34 9.11 +/- 0.25 0.074% * 0.2121% (0.87 0.02 0.02) = 0.000% HB3 GLN 90 - HN LEU 80 11.41 +/- 0.45 0.019% * 0.1754% (0.72 0.02 0.02) = 0.000% HB3 GLN 30 - HN LEU 80 12.36 +/- 0.39 0.012% * 0.1505% (0.61 0.02 0.02) = 0.000% HB2 MET 92 - HN LEU 80 13.30 +/- 1.23 0.008% * 0.1152% (0.47 0.02 0.02) = 0.000% QB LYS+ 106 - HN ALA 34 15.29 +/- 0.62 0.003% * 0.2193% (0.89 0.02 0.02) = 0.000% QB LYS+ 106 - HN LEU 80 15.95 +/- 0.61 0.003% * 0.1965% (0.80 0.02 0.02) = 0.000% HB ILE 103 - HN ALA 34 15.00 +/- 0.50 0.004% * 0.1287% (0.52 0.02 0.02) = 0.000% HG3 PRO 68 - HN ALA 34 15.10 +/- 0.78 0.004% * 0.1190% (0.49 0.02 0.02) = 0.000% HB ILE 56 - HN LEU 80 17.04 +/- 1.20 0.002% * 0.2114% (0.86 0.02 0.02) = 0.000% QB LYS+ 33 - HN LEU 80 16.39 +/- 0.47 0.002% * 0.1591% (0.65 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ALA 34 16.67 +/- 0.49 0.002% * 0.1483% (0.61 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LEU 80 17.54 +/- 1.73 0.002% * 0.1240% (0.51 0.02 0.02) = 0.000% QB LYS+ 81 - HN ALA 34 19.94 +/- 0.26 0.001% * 0.2121% (0.87 0.02 0.02) = 0.000% HB ILE 56 - HN ALA 34 22.93 +/- 0.63 0.000% * 0.2360% (0.96 0.02 0.02) = 0.000% HB ILE 103 - HN LEU 80 21.17 +/- 0.67 0.000% * 0.1152% (0.47 0.02 0.02) = 0.000% HB3 ASP- 105 - HN LEU 80 22.28 +/- 0.60 0.000% * 0.1329% (0.54 0.02 0.02) = 0.000% HB2 MET 92 - HN ALA 34 23.45 +/- 0.93 0.000% * 0.1287% (0.52 0.02 0.02) = 0.000% HB3 PRO 58 - HN LEU 80 21.81 +/- 1.02 0.000% * 0.0747% (0.30 0.02 0.02) = 0.000% HB3 GLN 90 - HN ALA 34 25.56 +/- 0.70 0.000% * 0.1958% (0.80 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LEU 80 26.58 +/- 0.31 0.000% * 0.1900% (0.78 0.02 0.02) = 0.000% HB3 PRO 58 - HN ALA 34 23.84 +/- 0.84 0.000% * 0.0834% (0.34 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ALA 34 27.17 +/- 1.41 0.000% * 0.1385% (0.56 0.02 0.02) = 0.000% HG3 PRO 68 - HN LEU 80 25.99 +/- 0.88 0.000% * 0.1066% (0.44 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 1296 (4.83, 8.09, 121.65 ppm): 10 chemical-shift based assignments, quality = 0.504, support = 7.59, residual support = 83.1: O HA LEU 80 - HN LEU 80 2.87 +/- 0.03 96.888% * 58.3646% (0.50 7.66 84.31) = 98.573% kept HA ASP- 78 - HN LEU 80 5.49 +/- 0.16 2.015% * 40.5042% (0.94 2.80 0.27) = 1.422% kept HA THR 23 - HN LEU 80 6.63 +/- 0.88 0.975% * 0.2599% (0.85 0.02 4.05) = 0.004% HB THR 23 - HN LEU 80 9.21 +/- 0.89 0.110% * 0.1088% (0.36 0.02 4.05) = 0.000% HA THR 23 - HN ALA 34 16.11 +/- 0.14 0.003% * 0.2149% (0.70 0.02 0.02) = 0.000% HB THR 23 - HN ALA 34 15.22 +/- 0.48 0.004% * 0.0899% (0.29 0.02 0.02) = 0.000% HA LEU 80 - HN ALA 34 17.78 +/- 0.46 0.002% * 0.1260% (0.41 0.02 0.02) = 0.000% HA ASP- 78 - HN ALA 34 23.32 +/- 0.23 0.000% * 0.2390% (0.78 0.02 0.02) = 0.000% HA ASP- 105 - HN ALA 34 17.58 +/- 0.45 0.002% * 0.0420% (0.14 0.02 0.02) = 0.000% HA ASP- 105 - HN LEU 80 22.32 +/- 0.51 0.000% * 0.0507% (0.17 0.02 0.02) = 0.000% Distance limit 3.82 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 = 5.2, residual support = 46.2: O HA GLU- 79 - HN LEU 80 3.64 +/- 0.00 94.487% * 95.8521% (0.76 5.20 46.21) = 99.988% kept HA THR 39 - HN ALA 34 7.14 +/- 0.25 1.713% * 0.3300% (0.68 0.02 9.84) = 0.006% HB THR 77 - HN LEU 80 6.36 +/- 0.24 3.427% * 0.1420% (0.29 0.02 0.02) = 0.005% HA SER 85 - HN LEU 80 10.60 +/- 0.22 0.157% * 0.1420% (0.29 0.02 0.02) = 0.000% HA ASP- 44 - HN LEU 80 11.65 +/- 0.30 0.089% * 0.1147% (0.24 0.02 0.02) = 0.000% HA ILE 103 - HN ALA 34 12.75 +/- 0.45 0.053% * 0.1564% (0.32 0.02 0.02) = 0.000% HA ALA 57 - HN LEU 80 15.78 +/- 1.10 0.016% * 0.4510% (0.93 0.02 0.02) = 0.000% HA1 GLY 51 - HN LEU 80 17.48 +/- 1.21 0.009% * 0.4353% (0.89 0.02 0.02) = 0.000% HA ASP- 44 - HN ALA 34 14.05 +/- 0.29 0.029% * 0.0949% (0.20 0.02 0.02) = 0.000% HA ALA 57 - HN ALA 34 20.75 +/- 0.98 0.003% * 0.3729% (0.77 0.02 0.02) = 0.000% HA GLU- 79 - HN ALA 34 21.23 +/- 0.38 0.002% * 0.3046% (0.63 0.02 0.02) = 0.000% HA ILE 103 - HN LEU 80 20.54 +/- 0.45 0.003% * 0.1892% (0.39 0.02 0.02) = 0.000% HA THR 39 - HN LEU 80 23.64 +/- 0.35 0.001% * 0.3991% (0.82 0.02 0.02) = 0.000% HA MET 11 - HN ALA 34 21.36 +/- 2.93 0.004% * 0.0847% (0.17 0.02 0.02) = 0.000% HB THR 77 - HN ALA 34 21.44 +/- 0.24 0.002% * 0.1174% (0.24 0.02 0.02) = 0.000% HA SER 85 - HN ALA 34 21.89 +/- 0.21 0.002% * 0.1174% (0.24 0.02 0.02) = 0.000% HA SER 117 - HN ALA 34 23.58 +/- 0.47 0.001% * 0.1058% (0.22 0.02 0.02) = 0.000% HA1 GLY 51 - HN ALA 34 29.55 +/- 0.72 0.000% * 0.3599% (0.74 0.02 0.02) = 0.000% HA SER 117 - HN LEU 80 27.29 +/- 0.53 0.001% * 0.1279% (0.26 0.02 0.02) = 0.000% HA MET 11 - HN LEU 80 30.11 +/- 3.54 0.001% * 0.1024% (0.21 0.02 0.02) = 0.000% Distance limit 4.10 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 = 5.24, residual support = 46.2: HB3 GLU- 79 - HN LEU 80 2.25 +/- 0.36 98.400% * 96.5624% (0.79 5.24 46.21) = 99.995% kept QB GLU- 36 - HN ALA 34 5.01 +/- 0.21 1.444% * 0.3269% (0.70 0.02 0.02) = 0.005% HB3 GLU- 29 - HN ALA 34 8.49 +/- 0.53 0.046% * 0.3637% (0.78 0.02 0.02) = 0.000% HG3 GLU- 29 - HN ALA 34 9.69 +/- 0.90 0.057% * 0.2785% (0.60 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN ALA 34 8.94 +/- 0.19 0.037% * 0.1125% (0.24 0.02 0.02) = 0.000% HB2 GLN 90 - HN LEU 80 11.30 +/- 0.75 0.009% * 0.4069% (0.87 0.02 0.02) = 0.000% HB3 GLU- 29 - HN LEU 80 15.01 +/- 0.62 0.002% * 0.4398% (0.94 0.02 0.02) = 0.000% HG3 GLU- 29 - HN LEU 80 14.15 +/- 0.53 0.003% * 0.3369% (0.72 0.02 0.02) = 0.000% QB GLU- 36 - HN LEU 80 20.00 +/- 0.32 0.000% * 0.3953% (0.85 0.02 0.02) = 0.000% HB3 GLU- 79 - HN ALA 34 18.69 +/- 0.59 0.000% * 0.3044% (0.65 0.02 0.02) = 0.000% HB2 GLN 90 - HN ALA 34 25.56 +/- 0.38 0.000% * 0.3365% (0.72 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN LEU 80 26.77 +/- 0.27 0.000% * 0.1361% (0.29 0.02 0.02) = 0.000% Distance limit 3.47 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 = 3.9, residual support = 18.2: T HN ASN 35 - HN ALA 34 2.72 +/- 0.02 99.989% * 98.7794% (0.80 10.00 3.90 18.24) = 100.000% kept T HN ASN 35 - HN LEU 80 19.89 +/- 0.26 0.001% * 0.8847% (0.72 10.00 0.02 0.02) = 0.000% HN PHE 97 - HN ALA 34 13.27 +/- 0.33 0.008% * 0.0275% (0.22 1.00 0.02 0.02) = 0.000% HN ALA 12 - HN ALA 34 19.90 +/- 3.02 0.001% * 0.1223% (0.99 1.00 0.02 0.02) = 0.000% HN PHE 97 - HN LEU 80 17.92 +/- 0.37 0.001% * 0.0246% (0.20 1.00 0.02 0.02) = 0.000% HN ALA 12 - HN LEU 80 28.44 +/- 2.89 0.000% * 0.1095% (0.89 1.00 0.02 0.02) = 0.000% HN LEU 115 - HN LEU 80 22.00 +/- 0.54 0.000% * 0.0246% (0.20 1.00 0.02 0.02) = 0.000% HN LEU 115 - HN ALA 34 22.97 +/- 0.53 0.000% * 0.0275% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 1301 (7.29, 8.08, 121.56 ppm): 10 chemical-shift based assignments, quality = 0.892, support = 5.11, residual support = 32.8: HN LYS+ 81 - HN LEU 80 3.51 +/- 0.10 99.214% * 98.3408% (0.89 5.11 32.78) = 99.999% kept HE3 TRP 27 - HN ALA 34 8.87 +/- 0.21 0.394% * 0.0958% (0.22 0.02 0.02) = 0.000% HE3 TRP 27 - HN LEU 80 9.33 +/- 0.34 0.293% * 0.0858% (0.20 0.02 8.28) = 0.000% QD PHE 60 - HN LEU 80 12.54 +/- 0.54 0.051% * 0.3087% (0.72 0.02 0.02) = 0.000% QD PHE 60 - HN ALA 34 13.82 +/- 1.00 0.031% * 0.3447% (0.80 0.02 0.02) = 0.000% HN LYS+ 81 - HN ALA 34 20.19 +/- 0.35 0.003% * 0.4295% (1.00 0.02 0.02) = 0.000% HN LYS+ 66 - HN ALA 34 16.73 +/- 0.50 0.009% * 0.1329% (0.31 0.02 0.02) = 0.000% QD PHE 55 - HN LEU 80 19.22 +/- 0.92 0.004% * 0.0675% (0.16 0.02 0.02) = 0.000% HN LYS+ 66 - HN LEU 80 22.50 +/- 0.35 0.001% * 0.1190% (0.28 0.02 0.02) = 0.000% QD PHE 55 - HN ALA 34 24.38 +/- 0.84 0.001% * 0.0754% (0.17 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 1302 (3.85, 8.08, 121.56 ppm): 18 chemical-shift based assignments, quality = 0.661, support = 1.28, residual support = 7.0: HB THR 39 - HN ALA 34 4.50 +/- 0.26 49.777% * 44.6415% (0.61 1.50 9.84) = 70.405% kept HA GLN 30 - HN ALA 34 5.00 +/- 0.32 27.655% * 31.0840% (0.80 0.79 0.24) = 27.236% kept HB3 SER 82 - HN LEU 80 6.87 +/- 0.42 3.978% * 16.6611% (0.82 0.41 0.32) = 2.100% kept HB3 SER 37 - HN ALA 34 5.41 +/- 0.55 18.127% * 0.4400% (0.45 0.02 0.02) = 0.253% HA ILE 89 - HN LEU 80 11.02 +/- 0.39 0.228% * 0.3941% (0.40 0.02 0.02) = 0.003% QB SER 13 - HN ALA 34 15.15 +/- 2.65 0.068% * 0.6348% (0.65 0.02 0.02) = 0.001% HA GLN 30 - HN LEU 80 15.02 +/- 0.39 0.035% * 0.7038% (0.72 0.02 0.02) = 0.001% HB2 CYS 53 - HN LEU 80 13.60 +/- 0.91 0.069% * 0.3299% (0.34 0.02 0.02) = 0.001% HD3 PRO 52 - HN LEU 80 16.59 +/- 1.28 0.022% * 0.7624% (0.78 0.02 0.02) = 0.001% HB3 SER 82 - HN ALA 34 17.70 +/- 0.48 0.013% * 0.9059% (0.92 0.02 0.02) = 0.000% HB THR 39 - HN LEU 80 21.19 +/- 0.39 0.004% * 0.5331% (0.54 0.02 0.02) = 0.000% QB SER 13 - HN LEU 80 22.68 +/- 1.46 0.003% * 0.5686% (0.58 0.02 0.02) = 0.000% HA ILE 89 - HN ALA 34 21.50 +/- 0.64 0.004% * 0.4400% (0.45 0.02 0.02) = 0.000% HB THR 118 - HN ALA 34 19.55 +/- 0.50 0.007% * 0.1514% (0.15 0.02 0.02) = 0.000% HB3 SER 37 - HN LEU 80 23.02 +/- 0.53 0.003% * 0.3941% (0.40 0.02 0.02) = 0.000% HB2 CYS 53 - HN ALA 34 23.93 +/- 0.95 0.002% * 0.3683% (0.37 0.02 0.02) = 0.000% HD3 PRO 52 - HN ALA 34 28.29 +/- 0.63 0.001% * 0.8513% (0.87 0.02 0.02) = 0.000% HB THR 118 - HN LEU 80 21.82 +/- 0.59 0.004% * 0.1356% (0.14 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.01 A, kept. Peak 1303 (3.60, 8.08, 121.56 ppm): 4 chemical-shift based assignments, quality = 0.746, support = 1.19, residual support = 3.43: HA LEU 31 - HN ALA 34 3.31 +/- 0.18 75.993% * 86.9164% (0.76 1.23 3.57) = 96.116% kept HA THR 77 - HN LEU 80 4.03 +/- 0.24 23.997% * 11.1215% (0.34 0.36 0.02) = 3.884% kept HA LEU 31 - HN LEU 80 15.27 +/- 0.27 0.008% * 1.2673% (0.68 0.02 0.02) = 0.000% HA THR 77 - HN ALA 34 19.46 +/- 0.22 0.002% * 0.6948% (0.37 0.02 0.02) = 0.000% Distance limit 3.43 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 = 0.398, support = 2.78, residual support = 0.267: HA ASP- 78 - HN LEU 80 5.49 +/- 0.16 33.343% * 95.8142% (0.40 2.80 0.27) = 99.259% kept HA VAL 41 - HN ALA 34 5.26 +/- 0.33 45.429% * 0.2983% (0.17 0.02 11.32) = 0.421% HA PHE 45 - HN LEU 80 7.53 +/- 0.32 5.149% * 1.0479% (0.61 0.02 0.02) = 0.168% HA THR 23 - HN LEU 80 6.63 +/- 0.88 15.932% * 0.3019% (0.18 0.02 4.05) = 0.149% HA PHE 45 - HN ALA 34 15.82 +/- 0.34 0.058% * 1.1699% (0.69 0.02 0.02) = 0.002% HA THR 23 - HN ALA 34 16.11 +/- 0.14 0.052% * 0.3371% (0.20 0.02 0.02) = 0.001% HA VAL 41 - HN LEU 80 17.44 +/- 0.25 0.032% * 0.2672% (0.16 0.02 0.02) = 0.000% HA ASP- 78 - HN ALA 34 23.32 +/- 0.23 0.006% * 0.7636% (0.45 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 20 structures by 1.58 A, eliminated. Peak unassigned. Peak 1305 (2.91, 8.08, 121.56 ppm): 14 chemical-shift based assignments, quality = 0.699, support = 3.13, residual support = 13.2: HB2 ASP- 76 - HN LEU 80 3.90 +/- 0.34 74.112% * 27.9268% (0.75 2.45 3.26) = 68.387% kept QE LYS+ 33 - HN ALA 34 5.05 +/- 0.46 18.222% * 41.8952% (0.52 5.23 43.27) = 25.224% kept HB2 ASP- 78 - HN LEU 80 5.90 +/- 0.41 6.760% * 28.5874% (0.88 2.14 0.27) = 6.386% kept HB2 ASN 28 - HN ALA 34 9.50 +/- 0.20 0.372% * 0.1251% (0.41 0.02 0.02) = 0.002% HB2 ASN 69 - HN ALA 34 11.48 +/- 0.87 0.133% * 0.2210% (0.72 0.02 0.02) = 0.001% HB2 ASP- 86 - HN LEU 80 9.85 +/- 0.45 0.306% * 0.0369% (0.12 0.02 0.02) = 0.000% HB2 ASN 28 - HN LEU 80 13.24 +/- 0.33 0.050% * 0.1121% (0.37 0.02 1.47) = 0.000% HB2 ASP- 76 - HN ALA 34 18.45 +/- 0.75 0.007% * 0.2542% (0.83 0.02 0.02) = 0.000% QE LYS+ 33 - HN LEU 80 17.40 +/- 1.19 0.010% * 0.1434% (0.47 0.02 0.02) = 0.000% QE LYS+ 65 - HN ALA 34 18.32 +/- 1.08 0.008% * 0.0846% (0.28 0.02 0.02) = 0.000% HB2 ASP- 86 - HN ALA 34 16.45 +/- 0.24 0.014% * 0.0412% (0.14 0.02 0.02) = 0.000% HB2 ASP- 78 - HN ALA 34 23.13 +/- 0.65 0.002% * 0.2983% (0.98 0.02 0.02) = 0.000% QE LYS+ 65 - HN LEU 80 20.06 +/- 1.26 0.004% * 0.0758% (0.25 0.02 0.02) = 0.000% HB2 ASN 69 - HN LEU 80 25.60 +/- 0.61 0.001% * 0.1980% (0.65 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 1306 (2.33, 8.08, 121.56 ppm): 14 chemical-shift based assignments, quality = 0.435, support = 5.11, residual support = 46.2: HB2 GLU- 79 - HN LEU 80 3.31 +/- 0.45 98.386% * 94.2635% (0.44 5.11 46.21) = 99.995% kept HG3 GLU- 36 - HN ALA 34 6.85 +/- 0.23 1.528% * 0.2889% (0.34 0.02 0.02) = 0.005% HG3 GLU- 25 - HN LEU 80 13.95 +/- 0.58 0.022% * 0.7435% (0.88 0.02 0.02) = 0.000% HG3 GLU- 25 - HN ALA 34 15.05 +/- 0.24 0.013% * 0.8302% (0.98 0.02 0.02) = 0.000% HG2 PRO 52 - HN LEU 80 15.77 +/- 1.23 0.012% * 0.6580% (0.78 0.02 0.02) = 0.000% HG2 MET 92 - HN LEU 80 13.61 +/- 1.26 0.027% * 0.2588% (0.30 0.02 0.02) = 0.000% HB2 GLU- 79 - HN ALA 34 19.88 +/- 0.56 0.002% * 0.4122% (0.49 0.02 0.02) = 0.000% QG GLU- 114 - HN LEU 80 19.67 +/- 0.98 0.003% * 0.3119% (0.37 0.02 0.02) = 0.000% QG GLU- 114 - HN ALA 34 20.94 +/- 0.75 0.002% * 0.3482% (0.41 0.02 0.02) = 0.000% HB2 PRO 58 - HN LEU 80 21.81 +/- 0.94 0.001% * 0.2847% (0.34 0.02 0.02) = 0.000% HG2 PRO 52 - HN ALA 34 26.41 +/- 0.83 0.000% * 0.7346% (0.87 0.02 0.02) = 0.000% HB2 PRO 58 - HN ALA 34 23.05 +/- 0.81 0.001% * 0.3179% (0.37 0.02 0.02) = 0.000% HG3 GLU- 36 - HN LEU 80 23.43 +/- 0.67 0.001% * 0.2588% (0.30 0.02 0.02) = 0.000% HG2 MET 92 - HN ALA 34 25.30 +/- 0.70 0.001% * 0.2889% (0.34 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.04 A, kept. Peak 1307 (2.14, 8.08, 121.56 ppm): 16 chemical-shift based assignments, quality = 0.775, support = 5.24, residual support = 46.2: HB3 GLU- 79 - HN LEU 80 2.25 +/- 0.36 97.368% * 97.1849% (0.78 5.24 46.21) = 99.993% kept QB GLU- 36 - HN ALA 34 5.01 +/- 0.21 1.388% * 0.3819% (0.80 0.02 0.02) = 0.006% QB GLN 32 - HN ALA 34 5.12 +/- 0.15 1.051% * 0.0835% (0.17 0.02 0.58) = 0.001% HB3 GLU- 29 - HN ALA 34 8.49 +/- 0.53 0.045% * 0.2322% (0.49 0.02 0.02) = 0.000% HB VAL 24 - HN LEU 80 8.21 +/- 0.64 0.059% * 0.0951% (0.20 0.02 8.77) = 0.000% HG3 GLU- 29 - HN ALA 34 9.69 +/- 0.90 0.055% * 0.0835% (0.17 0.02 0.02) = 0.000% HG3 GLU- 100 - HN ALA 34 10.29 +/- 0.55 0.016% * 0.2322% (0.49 0.02 0.02) = 0.000% HB2 GLN 90 - HN LEU 80 11.30 +/- 0.75 0.009% * 0.1319% (0.28 0.02 0.02) = 0.000% HB3 GLU- 29 - HN LEU 80 15.01 +/- 0.62 0.002% * 0.2080% (0.44 0.02 0.02) = 0.000% HG3 GLU- 29 - HN LEU 80 14.15 +/- 0.53 0.003% * 0.0748% (0.16 0.02 0.02) = 0.000% HB3 GLU- 79 - HN ALA 34 18.69 +/- 0.59 0.000% * 0.4137% (0.87 0.02 0.02) = 0.000% HB VAL 24 - HN ALA 34 15.61 +/- 0.32 0.001% * 0.1062% (0.22 0.02 0.02) = 0.000% QB GLU- 36 - HN LEU 80 20.00 +/- 0.32 0.000% * 0.3421% (0.72 0.02 0.02) = 0.000% QB GLN 32 - HN LEU 80 15.85 +/- 0.37 0.001% * 0.0748% (0.16 0.02 0.02) = 0.000% HG3 GLU- 100 - HN LEU 80 25.49 +/- 0.35 0.000% * 0.2080% (0.44 0.02 0.02) = 0.000% HB2 GLN 90 - HN ALA 34 25.56 +/- 0.38 0.000% * 0.1472% (0.31 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 1308 (0.43, 8.08, 121.56 ppm): 4 chemical-shift based assignments, quality = 0.683, support = 0.273, residual support = 0.546: QG1 VAL 75 - HN LEU 80 4.12 +/- 0.54 99.798% * 78.8133% (0.68 0.27 0.55) = 99.983% kept QG1 VAL 75 - HN ALA 34 12.69 +/- 0.23 0.160% * 6.4401% (0.76 0.02 0.02) = 0.013% QD1 LEU 115 - HN LEU 80 17.02 +/- 0.54 0.028% * 6.9675% (0.82 0.02 0.02) = 0.002% QD1 LEU 115 - HN ALA 34 18.81 +/- 0.87 0.015% * 7.7791% (0.92 0.02 0.02) = 0.001% Distance limit 4.45 A violated in 3 structures by 0.14 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1309 (0.57, 8.08, 121.56 ppm): 18 chemical-shift based assignments, quality = 0.277, support = 6.62, residual support = 76.5: QD1 LEU 80 - HN LEU 80 3.12 +/- 0.86 56.780% * 26.1033% (0.18 7.28 84.31) = 52.251% kept QD2 LEU 80 - HN LEU 80 3.82 +/- 0.23 18.422% * 57.0299% (0.40 7.02 84.31) = 37.039% kept QG2 VAL 41 - HN ALA 34 3.89 +/- 0.67 21.956% * 13.7971% (0.34 2.00 11.32) = 10.680% kept QD1 LEU 73 - HN ALA 34 5.34 +/- 0.51 2.380% * 0.3378% (0.83 0.02 0.02) = 0.028% QD2 LEU 98 - HN ALA 34 7.46 +/- 0.44 0.310% * 0.0800% (0.20 0.02 0.02) = 0.001% QD1 LEU 73 - HN LEU 80 9.95 +/- 0.34 0.053% * 0.3026% (0.75 0.02 0.02) = 0.001% QD1 LEU 63 - HN ALA 34 12.52 +/- 0.63 0.014% * 0.3378% (0.83 0.02 0.02) = 0.000% QD2 LEU 63 - HN ALA 34 12.82 +/- 1.03 0.013% * 0.3627% (0.89 0.02 0.02) = 0.000% QD2 LEU 80 - HN ALA 34 12.20 +/- 0.42 0.013% * 0.1813% (0.45 0.02 0.02) = 0.000% QD1 LEU 104 - HN ALA 34 11.44 +/- 0.48 0.023% * 0.1009% (0.25 0.02 0.02) = 0.000% QD1 LEU 63 - HN LEU 80 14.92 +/- 0.43 0.005% * 0.3026% (0.75 0.02 0.02) = 0.000% QG2 VAL 41 - HN LEU 80 13.65 +/- 0.24 0.007% * 0.1236% (0.30 0.02 0.02) = 0.000% QD1 LEU 80 - HN ALA 34 13.14 +/- 0.91 0.011% * 0.0800% (0.20 0.02 0.02) = 0.000% QD2 LEU 63 - HN LEU 80 17.13 +/- 0.42 0.002% * 0.3249% (0.80 0.02 0.02) = 0.000% QD2 LEU 98 - HN LEU 80 13.80 +/- 0.39 0.007% * 0.0717% (0.18 0.02 0.02) = 0.000% QD2 LEU 115 - HN ALA 34 18.93 +/- 0.89 0.001% * 0.1969% (0.49 0.02 0.02) = 0.000% QD2 LEU 115 - HN LEU 80 18.54 +/- 0.70 0.001% * 0.1763% (0.44 0.02 0.02) = 0.000% QD1 LEU 104 - HN LEU 80 20.59 +/- 0.59 0.001% * 0.0903% (0.22 0.02 0.02) = 0.000% Distance limit 3.88 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 = 0.718, support = 0.02, residual support = 0.02: QD2 LEU 123 - HN ALA 34 16.94 +/- 0.82 26.808% * 31.5414% (1.00 0.02 0.02) = 54.217% kept HB3 LEU 104 - HN ALA 34 15.34 +/- 0.46 47.805% * 7.0378% (0.22 0.02 0.02) = 21.572% kept HG3 LYS+ 121 - HN ALA 34 18.44 +/- 0.88 16.303% * 14.1725% (0.45 0.02 0.02) = 14.815% kept QD2 LEU 123 - HN LEU 80 23.97 +/- 0.74 3.307% * 28.2508% (0.89 0.02 0.02) = 5.991% kept HG3 LYS+ 121 - HN LEU 80 24.93 +/- 0.62 2.612% * 12.6939% (0.40 0.02 0.02) = 2.126% kept HB3 LEU 104 - HN LEU 80 24.14 +/- 0.40 3.164% * 6.3036% (0.20 0.02 0.02) = 1.279% kept Distance limit 4.27 A violated in 20 structures by 9.27 A, eliminated. Peak unassigned. Peak 1311 (1.87, 8.09, 121.65 ppm): 26 chemical-shift based assignments, quality = 0.743, support = 6.08, residual support = 43.1: QB LYS+ 33 - HN ALA 34 2.72 +/- 0.22 97.627% * 50.2356% (0.74 6.10 43.27) = 98.688% kept QB LYS+ 81 - HN LEU 80 5.59 +/- 0.08 1.399% * 46.5216% (0.94 4.43 32.78) = 1.310% kept HB3 GLN 30 - HN ALA 34 6.23 +/- 0.37 0.835% * 0.0716% (0.32 0.02 0.24) = 0.001% HB3 LYS+ 38 - HN ALA 34 9.11 +/- 0.25 0.074% * 0.1056% (0.47 0.02 0.02) = 0.000% HB3 GLN 90 - HN LEU 80 11.41 +/- 0.45 0.019% * 0.2064% (0.93 0.02 0.02) = 0.000% HB3 GLN 30 - HN LEU 80 12.36 +/- 0.39 0.012% * 0.0866% (0.39 0.02 0.02) = 0.000% QB LYS+ 106 - HN ALA 34 15.29 +/- 0.62 0.003% * 0.1741% (0.78 0.02 0.02) = 0.000% QB LYS+ 106 - HN LEU 80 15.95 +/- 0.61 0.003% * 0.2105% (0.95 0.02 0.02) = 0.000% HB ILE 103 - HN ALA 34 15.00 +/- 0.50 0.004% * 0.1394% (0.63 0.02 0.02) = 0.000% HG3 PRO 68 - HN ALA 34 15.10 +/- 0.78 0.004% * 0.1330% (0.60 0.02 0.02) = 0.000% HB2 MET 92 - HN LEU 80 13.30 +/- 1.23 0.008% * 0.0585% (0.26 0.02 0.02) = 0.000% QB LYS+ 33 - HN LEU 80 16.39 +/- 0.47 0.002% * 0.1992% (0.89 0.02 0.02) = 0.000% HB ILE 56 - HN LEU 80 17.04 +/- 1.20 0.002% * 0.1609% (0.72 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ALA 34 16.67 +/- 0.49 0.002% * 0.1510% (0.68 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LEU 80 17.54 +/- 1.73 0.002% * 0.1759% (0.79 0.02 0.02) = 0.000% QB LYS+ 81 - HN ALA 34 19.94 +/- 0.26 0.001% * 0.1737% (0.78 0.02 0.02) = 0.000% HB ILE 103 - HN LEU 80 21.17 +/- 0.67 0.000% * 0.1686% (0.76 0.02 0.02) = 0.000% HB3 ASP- 105 - HN LEU 80 22.28 +/- 0.60 0.000% * 0.1826% (0.82 0.02 0.02) = 0.000% HB ILE 56 - HN ALA 34 22.93 +/- 0.63 0.000% * 0.1330% (0.60 0.02 0.02) = 0.000% HB3 GLN 90 - HN ALA 34 25.56 +/- 0.70 0.000% * 0.1706% (0.77 0.02 0.02) = 0.000% HG3 PRO 68 - HN LEU 80 25.99 +/- 0.88 0.000% * 0.1609% (0.72 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ALA 34 27.17 +/- 1.41 0.000% * 0.1454% (0.65 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LEU 80 26.58 +/- 0.31 0.000% * 0.1277% (0.57 0.02 0.02) = 0.000% HB3 PRO 58 - HN LEU 80 21.81 +/- 1.02 0.000% * 0.0325% (0.15 0.02 0.02) = 0.000% HB2 MET 92 - HN ALA 34 23.45 +/- 0.93 0.000% * 0.0484% (0.22 0.02 0.02) = 0.000% HB3 PRO 58 - HN ALA 34 23.84 +/- 0.84 0.000% * 0.0269% (0.12 0.02 0.02) = 0.000% Distance limit 3.37 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 = 3.69, residual support = 25.2: O QB ALA 34 - HN ALA 34 1.98 +/- 0.07 99.678% * 91.6259% (0.24 3.69 25.22) = 99.995% kept QG2 THR 77 - HN LEU 80 5.41 +/- 0.17 0.250% * 1.5572% (0.76 0.02 0.02) = 0.004% QG2 THR 23 - HN LEU 80 7.45 +/- 0.79 0.048% * 1.2581% (0.61 0.02 4.05) = 0.001% HG2 LYS+ 38 - HN ALA 34 8.33 +/- 0.31 0.019% * 0.2481% (0.12 0.02 0.02) = 0.000% QB ALA 88 - HN LEU 80 11.80 +/- 0.32 0.002% * 0.7995% (0.39 0.02 0.02) = 0.000% QG2 THR 23 - HN ALA 34 14.32 +/- 0.40 0.001% * 1.0402% (0.51 0.02 0.02) = 0.000% QG2 ILE 56 - HN LEU 80 12.58 +/- 1.23 0.002% * 0.3406% (0.17 0.02 0.02) = 0.000% QG2 THR 77 - HN ALA 34 16.44 +/- 0.28 0.000% * 1.2875% (0.63 0.02 0.02) = 0.000% QB ALA 34 - HN LEU 80 15.47 +/- 0.26 0.000% * 0.6002% (0.29 0.02 0.02) = 0.000% QB ALA 88 - HN ALA 34 19.44 +/- 0.33 0.000% * 0.6610% (0.32 0.02 0.02) = 0.000% QG2 ILE 56 - HN ALA 34 17.58 +/- 1.02 0.000% * 0.2816% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN LEU 80 26.22 +/- 0.35 0.000% * 0.3001% (0.15 0.02 0.02) = 0.000% Distance limit 2.94 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 = 0.498, support = 6.32, residual support = 84.3: O HB2 LEU 80 - HN LEU 80 2.75 +/- 0.56 78.024% * 22.4724% (0.26 5.93 84.31) = 52.509% kept HG LEU 80 - HN LEU 80 3.99 +/- 0.76 21.515% * 73.7049% (0.76 6.75 84.31) = 47.489% kept HG LEU 73 - HN ALA 34 7.18 +/- 0.29 0.254% * 0.1884% (0.65 0.02 0.02) = 0.001% HG12 ILE 19 - HN ALA 34 10.35 +/- 1.09 0.030% * 0.1549% (0.54 0.02 0.02) = 0.000% HG LEU 40 - HN ALA 34 9.55 +/- 0.88 0.057% * 0.0769% (0.27 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LEU 80 8.93 +/- 0.39 0.068% * 0.0421% (0.15 0.02 0.02) = 0.000% HG LEU 73 - HN LEU 80 12.93 +/- 0.29 0.008% * 0.2279% (0.79 0.02 0.02) = 0.000% HB3 LEU 67 - HN ALA 34 13.24 +/- 0.98 0.007% * 0.2251% (0.78 0.02 0.02) = 0.000% QB ALA 110 - HN LEU 80 14.57 +/- 0.57 0.004% * 0.2085% (0.72 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ALA 34 14.41 +/- 1.36 0.005% * 0.1638% (0.57 0.02 0.02) = 0.000% QB ALA 61 - HN LEU 80 15.42 +/- 0.61 0.003% * 0.2581% (0.89 0.02 0.02) = 0.000% HG12 ILE 19 - HN LEU 80 14.76 +/- 0.29 0.003% * 0.1874% (0.65 0.02 0.02) = 0.000% HG LEU 80 - HN ALA 34 14.86 +/- 0.78 0.003% * 0.1806% (0.63 0.02 0.02) = 0.000% QB ALA 61 - HN ALA 34 16.30 +/- 0.61 0.002% * 0.2134% (0.74 0.02 0.02) = 0.000% QG LYS+ 66 - HN ALA 34 17.16 +/- 0.64 0.001% * 0.2177% (0.75 0.02 0.02) = 0.000% HG LEU 67 - HN ALA 34 13.98 +/- 1.08 0.005% * 0.0562% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ALA 34 14.51 +/- 0.50 0.004% * 0.0348% (0.12 0.02 0.02) = 0.000% HB2 LEU 80 - HN ALA 34 16.16 +/- 0.28 0.002% * 0.0627% (0.22 0.02 0.02) = 0.000% QG LYS+ 66 - HN LEU 80 21.95 +/- 0.74 0.000% * 0.2633% (0.91 0.02 0.02) = 0.000% QB ALA 110 - HN ALA 34 20.62 +/- 0.47 0.000% * 0.1724% (0.60 0.02 0.02) = 0.000% HB3 LEU 67 - HN LEU 80 22.78 +/- 1.03 0.000% * 0.2722% (0.94 0.02 0.02) = 0.000% HB3 LEU 115 - HN LEU 80 19.92 +/- 0.73 0.001% * 0.0931% (0.32 0.02 0.02) = 0.000% HG LEU 40 - HN LEU 80 21.13 +/- 1.04 0.000% * 0.0931% (0.32 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ALA 34 19.03 +/- 2.35 0.001% * 0.0395% (0.14 0.02 0.02) = 0.000% HB3 LEU 115 - HN ALA 34 20.68 +/- 0.61 0.000% * 0.0769% (0.27 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN LEU 80 25.28 +/- 0.96 0.000% * 0.1981% (0.69 0.02 0.02) = 0.000% HG LEU 67 - HN LEU 80 23.14 +/- 1.05 0.000% * 0.0680% (0.24 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN LEU 80 24.76 +/- 2.06 0.000% * 0.0478% (0.17 0.02 0.02) = 0.000% Distance limit 3.33 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 = 0.765, support = 1.41, residual support = 10.9: QG1 VAL 41 - HN ALA 34 4.52 +/- 0.14 64.181% * 63.7865% (0.78 1.44 11.32) = 94.925% kept HG LEU 31 - HN ALA 34 6.56 +/- 0.30 7.332% * 27.6777% (0.51 0.96 3.57) = 4.705% kept QG2 THR 46 - HN LEU 80 6.25 +/- 0.51 10.174% * 0.6522% (0.57 0.02 0.02) = 0.154% QD2 LEU 73 - HN ALA 34 6.16 +/- 0.60 11.609% * 0.4327% (0.38 0.02 0.02) = 0.116% QG1 VAL 43 - HN ALA 34 7.37 +/- 0.38 3.531% * 0.8207% (0.72 0.02 0.02) = 0.067% QD1 ILE 19 - HN ALA 34 8.52 +/- 0.42 1.487% * 0.2472% (0.22 0.02 0.02) = 0.009% QG1 VAL 43 - HN LEU 80 10.91 +/- 0.30 0.333% * 0.9926% (0.87 0.02 0.02) = 0.008% QD2 LEU 73 - HN LEU 80 11.09 +/- 0.42 0.306% * 0.5234% (0.46 0.02 0.02) = 0.004% QG2 VAL 18 - HN LEU 80 12.40 +/- 0.80 0.159% * 0.7808% (0.69 0.02 0.02) = 0.003% HG LEU 31 - HN LEU 80 12.48 +/- 0.45 0.150% * 0.6956% (0.61 0.02 0.02) = 0.002% QG2 VAL 18 - HN ALA 34 12.46 +/- 0.46 0.151% * 0.6456% (0.57 0.02 0.02) = 0.002% QD1 ILE 19 - HN LEU 80 11.38 +/- 0.61 0.266% * 0.2990% (0.26 0.02 0.02) = 0.002% QG1 VAL 41 - HN LEU 80 16.14 +/- 0.24 0.031% * 1.0729% (0.94 0.02 0.02) = 0.001% QD2 LEU 104 - HN ALA 34 11.94 +/- 0.36 0.191% * 0.1557% (0.14 0.02 0.02) = 0.001% QG2 THR 46 - HN ALA 34 15.72 +/- 0.38 0.037% * 0.5392% (0.47 0.02 0.02) = 0.000% QD1 ILE 56 - HN LEU 80 15.58 +/- 0.50 0.039% * 0.2681% (0.24 0.02 0.02) = 0.000% QD1 ILE 56 - HN ALA 34 18.46 +/- 0.54 0.014% * 0.2217% (0.20 0.02 0.02) = 0.000% QD2 LEU 104 - HN LEU 80 20.61 +/- 0.38 0.007% * 0.1883% (0.17 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.13 A, kept. Peak 1315 (0.59, 8.09, 121.65 ppm): 14 chemical-shift based assignments, quality = 0.848, support = 7.02, residual support = 84.3: QD2 LEU 80 - HN LEU 80 3.82 +/- 0.23 76.398% * 97.3600% (0.85 7.02 84.31) = 99.947% kept QD1 LEU 73 - HN ALA 34 5.34 +/- 0.51 11.818% * 0.2506% (0.77 0.02 0.02) = 0.040% QG1 VAL 83 - HN LEU 80 5.41 +/- 0.47 11.051% * 0.0771% (0.24 0.02 0.02) = 0.011% QD1 LEU 73 - HN LEU 80 9.95 +/- 0.34 0.261% * 0.3031% (0.93 0.02 0.02) = 0.001% QD1 LEU 104 - HN ALA 34 11.44 +/- 0.48 0.115% * 0.1756% (0.54 0.02 0.02) = 0.000% QD2 LEU 80 - HN ALA 34 12.20 +/- 0.42 0.078% * 0.2293% (0.70 0.02 0.02) = 0.000% QD1 LEU 63 - HN ALA 34 12.52 +/- 0.63 0.067% * 0.2506% (0.77 0.02 0.02) = 0.000% QD2 LEU 63 - HN ALA 34 12.82 +/- 1.03 0.060% * 0.1146% (0.35 0.02 0.02) = 0.000% QD1 LEU 63 - HN LEU 80 14.92 +/- 0.43 0.023% * 0.3031% (0.93 0.02 0.02) = 0.000% QG1 VAL 83 - HN ALA 34 11.53 +/- 0.24 0.105% * 0.0637% (0.20 0.02 0.02) = 0.000% QD2 LEU 115 - HN LEU 80 18.54 +/- 0.70 0.006% * 0.2854% (0.87 0.02 0.02) = 0.000% QD2 LEU 63 - HN LEU 80 17.13 +/- 0.42 0.010% * 0.1386% (0.42 0.02 0.02) = 0.000% QD2 LEU 115 - HN ALA 34 18.93 +/- 0.89 0.006% * 0.2360% (0.72 0.02 0.02) = 0.000% QD1 LEU 104 - HN LEU 80 20.59 +/- 0.59 0.003% * 0.2124% (0.65 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.06 A, kept. Peak 1316 (0.46, 8.09, 121.65 ppm): 4 chemical-shift based assignments, quality = 0.46, support = 0.273, residual support = 0.546: QG1 VAL 75 - HN LEU 80 4.12 +/- 0.54 99.798% * 87.3139% (0.46 0.27 0.55) = 99.988% kept QG1 VAL 75 - HN ALA 34 12.69 +/- 0.23 0.160% * 5.2836% (0.38 0.02 0.02) = 0.010% QD1 LEU 115 - HN LEU 80 17.02 +/- 0.54 0.028% * 4.0521% (0.29 0.02 0.02) = 0.001% QD1 LEU 115 - HN ALA 34 18.81 +/- 0.87 0.015% * 3.3503% (0.24 0.02 0.02) = 0.001% Distance limit 4.27 A violated in 4 structures by 0.17 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1317 (4.12, 8.09, 121.65 ppm): 20 chemical-shift based assignments, quality = 0.619, support = 3.52, residual support = 25.4: O HA ALA 34 - HN ALA 34 2.76 +/- 0.01 95.865% * 58.7181% (0.63 3.50 25.22) = 97.860% kept HA LYS+ 81 - HN LEU 80 4.82 +/- 0.11 3.395% * 36.2225% (0.29 4.63 32.78) = 2.138% kept HA ASN 28 - HN ALA 34 7.90 +/- 0.25 0.177% * 0.3966% (0.74 0.02 0.02) = 0.001% HA GLU- 36 - HN ALA 34 6.78 +/- 0.06 0.432% * 0.0934% (0.17 0.02 0.02) = 0.001% HA1 GLY 101 - HN ALA 34 10.38 +/- 2.19 0.068% * 0.2543% (0.47 0.02 0.02) = 0.000% HA ASN 28 - HN LEU 80 12.16 +/- 0.30 0.013% * 0.4797% (0.89 0.02 1.47) = 0.000% HA THR 26 - HN ALA 34 10.55 +/- 0.23 0.031% * 0.0734% (0.14 0.02 0.02) = 0.000% HA THR 26 - HN LEU 80 12.39 +/- 0.48 0.012% * 0.0888% (0.17 0.02 0.02) = 0.000% HA ARG+ 54 - HN LEU 80 17.09 +/- 1.16 0.002% * 0.4236% (0.79 0.02 0.02) = 0.000% HA ALA 124 - HN ALA 34 19.23 +/- 1.32 0.001% * 0.3045% (0.57 0.02 0.02) = 0.000% HA ALA 34 - HN LEU 80 20.32 +/- 0.33 0.001% * 0.4061% (0.76 0.02 0.02) = 0.000% HA LEU 115 - HN LEU 80 20.99 +/- 0.65 0.001% * 0.4681% (0.87 0.02 0.02) = 0.000% HA LEU 115 - HN ALA 34 20.41 +/- 0.48 0.001% * 0.3871% (0.72 0.02 0.02) = 0.000% HA1 GLY 101 - HN LEU 80 22.81 +/- 2.44 0.000% * 0.3076% (0.57 0.02 0.02) = 0.000% HA LYS+ 81 - HN ALA 34 20.80 +/- 0.33 0.001% * 0.1294% (0.24 0.02 0.02) = 0.000% HA ARG+ 54 - HN ALA 34 25.55 +/- 1.23 0.000% * 0.3502% (0.65 0.02 0.02) = 0.000% HA GLU- 114 - HN LEU 80 24.49 +/- 0.56 0.000% * 0.2274% (0.42 0.02 0.02) = 0.000% HA GLU- 114 - HN ALA 34 24.01 +/- 0.62 0.000% * 0.1880% (0.35 0.02 0.02) = 0.000% HA GLU- 36 - HN LEU 80 24.04 +/- 0.25 0.000% * 0.1129% (0.21 0.02 0.02) = 0.000% HA ALA 124 - HN LEU 80 30.63 +/- 0.86 0.000% * 0.3683% (0.69 0.02 0.02) = 0.000% Distance limit 3.59 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 = 1.18, residual support = 3.39: HA LEU 31 - HN ALA 34 3.31 +/- 0.18 75.993% * 83.3009% (0.60 1.23 3.57) = 94.826% kept HA THR 77 - HN LEU 80 4.03 +/- 0.24 23.997% * 14.3931% (0.36 0.36 0.02) = 5.174% kept HA LEU 31 - HN LEU 80 15.27 +/- 0.27 0.008% * 1.6401% (0.72 0.02 0.02) = 0.000% HA THR 77 - HN ALA 34 19.46 +/- 0.22 0.002% * 0.6659% (0.29 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 1319 (2.91, 8.09, 121.65 ppm): 14 chemical-shift based assignments, quality = 0.609, support = 3.34, residual support = 16.1: HB2 ASP- 76 - HN LEU 80 3.90 +/- 0.34 74.112% * 21.2469% (0.57 2.45 3.26) = 59.699% kept QE LYS+ 33 - HN ALA 34 5.05 +/- 0.46 18.222% * 47.2178% (0.60 5.23 43.27) = 32.620% kept HB2 ASP- 78 - HN LEU 80 5.90 +/- 0.41 6.760% * 29.9518% (0.93 2.14 0.27) = 7.677% kept HB2 ASN 28 - HN ALA 34 9.50 +/- 0.20 0.372% * 0.1528% (0.51 0.02 0.02) = 0.002% HB2 ASP- 86 - HN LEU 80 9.85 +/- 0.45 0.306% * 0.0794% (0.26 0.02 0.02) = 0.001% HB2 ASN 69 - HN ALA 34 11.48 +/- 0.87 0.133% * 0.1149% (0.38 0.02 0.02) = 0.001% HB2 ASN 28 - HN LEU 80 13.24 +/- 0.33 0.050% * 0.1848% (0.61 0.02 1.47) = 0.000% QE LYS+ 33 - HN LEU 80 17.40 +/- 1.19 0.010% * 0.2183% (0.72 0.02 0.02) = 0.000% HB2 ASP- 76 - HN ALA 34 18.45 +/- 0.75 0.007% * 0.1432% (0.47 0.02 0.02) = 0.000% HB2 ASP- 86 - HN ALA 34 16.45 +/- 0.24 0.014% * 0.0657% (0.22 0.02 0.02) = 0.000% QE LYS+ 65 - HN ALA 34 18.32 +/- 1.08 0.008% * 0.1149% (0.38 0.02 0.02) = 0.000% QE LYS+ 65 - HN LEU 80 20.06 +/- 1.26 0.004% * 0.1390% (0.46 0.02 0.02) = 0.000% HB2 ASP- 78 - HN ALA 34 23.13 +/- 0.65 0.002% * 0.2315% (0.77 0.02 0.02) = 0.000% HB2 ASN 69 - HN LEU 80 25.60 +/- 0.61 0.001% * 0.1390% (0.46 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 1320 (2.33, 8.09, 121.65 ppm): 14 chemical-shift based assignments, quality = 0.46, support = 5.11, residual support = 46.2: HB2 GLU- 79 - HN LEU 80 3.31 +/- 0.45 98.386% * 95.0579% (0.46 5.11 46.21) = 99.996% kept HG3 GLU- 36 - HN ALA 34 6.85 +/- 0.23 1.528% * 0.2157% (0.27 0.02 0.02) = 0.004% HG3 GLU- 25 - HN LEU 80 13.95 +/- 0.58 0.022% * 0.7498% (0.93 0.02 0.02) = 0.000% HG3 GLU- 25 - HN ALA 34 15.05 +/- 0.24 0.013% * 0.6200% (0.77 0.02 0.02) = 0.000% HG2 PRO 52 - HN LEU 80 15.77 +/- 1.23 0.012% * 0.6635% (0.82 0.02 0.02) = 0.000% HG2 MET 92 - HN LEU 80 13.61 +/- 1.26 0.027% * 0.2609% (0.32 0.02 0.02) = 0.000% QG GLU- 114 - HN LEU 80 19.67 +/- 0.98 0.003% * 0.3145% (0.39 0.02 0.02) = 0.000% HB2 GLU- 79 - HN ALA 34 19.88 +/- 0.56 0.002% * 0.3079% (0.38 0.02 0.02) = 0.000% QG GLU- 114 - HN ALA 34 20.94 +/- 0.75 0.002% * 0.2600% (0.32 0.02 0.02) = 0.000% HB2 PRO 58 - HN LEU 80 21.81 +/- 0.94 0.001% * 0.2871% (0.36 0.02 0.02) = 0.000% HG2 PRO 52 - HN ALA 34 26.41 +/- 0.83 0.000% * 0.5486% (0.68 0.02 0.02) = 0.000% HB2 PRO 58 - HN ALA 34 23.05 +/- 0.81 0.001% * 0.2374% (0.29 0.02 0.02) = 0.000% HG3 GLU- 36 - HN LEU 80 23.43 +/- 0.67 0.001% * 0.2609% (0.32 0.02 0.02) = 0.000% HG2 MET 92 - HN ALA 34 25.30 +/- 0.70 0.001% * 0.2157% (0.27 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.11 A, kept. Peak 1321 (4.01, 8.09, 121.65 ppm): 22 chemical-shift based assignments, quality = 0.753, support = 6.72, residual support = 41.1: O HA LYS+ 33 - HN ALA 34 3.62 +/- 0.01 73.451% * 80.7596% (0.78 6.83 43.27) = 94.852% kept HA GLN 32 - HN ALA 34 4.50 +/- 0.13 20.237% * 15.8658% (0.22 4.82 0.58) = 5.134% kept HB2 SER 82 - HN LEU 80 7.43 +/- 0.59 1.120% * 0.2567% (0.85 0.02 0.32) = 0.005% HA GLU- 29 - HN ALA 34 7.36 +/- 0.19 1.057% * 0.2284% (0.75 0.02 0.02) = 0.004% HB2 SER 37 - HN ALA 34 6.45 +/- 0.75 3.288% * 0.0527% (0.17 0.02 0.02) = 0.003% HA VAL 70 - HN ALA 34 8.53 +/- 0.32 0.448% * 0.2053% (0.68 0.02 0.02) = 0.001% HA SER 48 - HN LEU 80 9.72 +/- 0.78 0.227% * 0.1506% (0.50 0.02 0.02) = 0.001% HA VAL 18 - HN ALA 34 12.17 +/- 0.50 0.053% * 0.2239% (0.74 0.02 0.02) = 0.000% HA ALA 88 - HN LEU 80 11.93 +/- 0.40 0.059% * 0.0883% (0.29 0.02 0.02) = 0.000% HA VAL 18 - HN LEU 80 15.05 +/- 0.31 0.014% * 0.2708% (0.89 0.02 0.02) = 0.000% HA GLU- 29 - HN LEU 80 15.43 +/- 0.36 0.012% * 0.2762% (0.91 0.02 0.02) = 0.000% HB2 SER 82 - HN ALA 34 18.31 +/- 0.73 0.005% * 0.2122% (0.70 0.02 0.02) = 0.000% HA LYS+ 33 - HN LEU 80 20.06 +/- 0.31 0.003% * 0.2862% (0.95 0.02 0.02) = 0.000% HD2 PRO 52 - HN LEU 80 15.14 +/- 1.12 0.016% * 0.0442% (0.15 0.02 0.02) = 0.000% HA VAL 70 - HN LEU 80 21.32 +/- 0.22 0.002% * 0.2483% (0.82 0.02 0.02) = 0.000% HA GLN 32 - HN LEU 80 18.44 +/- 0.29 0.004% * 0.0796% (0.26 0.02 0.02) = 0.000% HA GLN 116 - HN ALA 34 23.00 +/- 0.58 0.001% * 0.2053% (0.68 0.02 0.02) = 0.000% HA GLN 116 - HN LEU 80 24.70 +/- 0.69 0.001% * 0.2483% (0.82 0.02 0.02) = 0.000% HA SER 48 - HN ALA 34 24.56 +/- 0.63 0.001% * 0.1245% (0.41 0.02 0.02) = 0.000% HA ALA 88 - HN ALA 34 22.50 +/- 0.33 0.001% * 0.0730% (0.24 0.02 0.02) = 0.000% HB2 SER 37 - HN LEU 80 23.99 +/- 0.93 0.001% * 0.0637% (0.21 0.02 0.02) = 0.000% HD2 PRO 52 - HN ALA 34 26.69 +/- 0.65 0.000% * 0.0365% (0.12 0.02 0.02) = 0.000% Distance limit 4.20 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 = 0.346, support = 0.0197, residual support = 0.128: HN GLN 30 - HN ALA 34 6.68 +/- 0.20 71.609% * 3.3143% (0.17 1.00 0.02 0.24) = 49.326% kept HN GLU- 29 - HN ALA 34 8.71 +/- 0.17 14.592% * 11.4785% (0.61 1.00 0.02 0.02) = 34.810% kept HN ASP- 86 - HN LEU 80 9.35 +/- 0.20 9.736% * 3.7738% (0.20 1.00 0.02 0.02) = 7.636% kept HN GLU- 29 - HN LEU 80 12.79 +/- 0.38 1.484% * 10.2810% (0.54 1.00 0.02 0.02) = 3.171% kept HN VAL 18 - HN ALA 34 14.63 +/- 0.57 0.678% * 13.7422% (0.72 1.00 0.02 0.02) = 1.936% kept T HN ASP- 86 - HN ALA 34 18.54 +/- 0.22 0.158% * 42.1332% (0.22 10.00 0.02 0.02) = 1.383% kept HN VAL 18 - HN LEU 80 16.36 +/- 0.61 0.341% * 12.3085% (0.65 1.00 0.02 0.02) = 0.872% HN GLN 30 - HN LEU 80 12.91 +/- 0.33 1.403% * 2.9685% (0.16 1.00 0.02 0.02) = 0.865% Distance limit 3.65 A violated in 20 structures by 2.68 A, eliminated. Peak unassigned. Peak 1323 (8.28, 8.09, 121.65 ppm): 8 chemical-shift based assignments, quality = 0.26, support = 0.02, residual support = 0.118: HN GLN 30 - HN ALA 34 6.68 +/- 0.20 71.609% * 2.6057% (0.11 1.00 0.02 0.24) = 44.549% kept HN GLU- 29 - HN ALA 34 8.71 +/- 0.17 14.592% * 10.1298% (0.41 1.00 0.02 0.02) = 35.290% kept HN ASP- 86 - HN LEU 80 9.35 +/- 0.20 9.736% * 4.0782% (0.17 1.00 0.02 0.02) = 9.480% kept HN GLU- 29 - HN LEU 80 12.79 +/- 0.38 1.484% * 12.2517% (0.50 1.00 0.02 0.02) = 4.340% kept HN VAL 18 - HN ALA 34 14.63 +/- 0.57 0.678% * 15.4172% (0.63 1.00 0.02 0.02) = 2.495% kept HN VAL 18 - HN LEU 80 16.36 +/- 0.61 0.341% * 18.6466% (0.76 1.00 0.02 0.02) = 1.518% kept T HN ASP- 86 - HN ALA 34 18.54 +/- 0.22 0.158% * 33.7193% (0.14 10.00 0.02 0.02) = 1.272% kept HN GLN 30 - HN LEU 80 12.91 +/- 0.33 1.403% * 3.1515% (0.13 1.00 0.02 0.02) = 1.055% kept Distance limit 3.62 A violated in 20 structures by 2.70 A, eliminated. Peak unassigned. Peak 1325 (8.38, 8.09, 121.65 ppm): 8 chemical-shift based assignments, quality = 0.537, support = 3.9, residual support = 18.2: T HN ASN 35 - HN ALA 34 2.72 +/- 0.02 99.989% * 98.3004% (0.54 10.00 3.90 18.24) = 100.000% kept T HN ASN 35 - HN LEU 80 19.89 +/- 0.26 0.001% * 1.1889% (0.65 10.00 0.02 0.02) = 0.000% HN PHE 97 - HN ALA 34 13.27 +/- 0.33 0.008% * 0.0442% (0.24 1.00 0.02 0.02) = 0.000% HN ALA 12 - HN ALA 34 19.90 +/- 3.02 0.001% * 0.1428% (0.78 1.00 0.02 0.02) = 0.000% HN PHE 97 - HN LEU 80 17.92 +/- 0.37 0.001% * 0.0534% (0.29 1.00 0.02 0.02) = 0.000% HN LEU 115 - HN LEU 80 22.00 +/- 0.54 0.000% * 0.0534% (0.29 1.00 0.02 0.02) = 0.000% HN ALA 12 - HN LEU 80 28.44 +/- 2.89 0.000% * 0.1727% (0.94 1.00 0.02 0.02) = 0.000% HN LEU 115 - HN ALA 34 22.97 +/- 0.53 0.000% * 0.0442% (0.24 1.00 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 1326 (7.29, 8.09, 121.65 ppm): 8 chemical-shift based assignments, quality = 0.938, support = 5.11, residual support = 32.8: HN LYS+ 81 - HN LEU 80 3.51 +/- 0.10 99.219% * 98.6411% (0.94 5.11 32.78) = 99.999% kept HE3 TRP 27 - HN ALA 34 8.87 +/- 0.21 0.394% * 0.0497% (0.12 0.02 0.02) = 0.000% QD PHE 60 - HN LEU 80 12.54 +/- 0.54 0.051% * 0.3491% (0.85 0.02 0.02) = 0.000% HE3 TRP 27 - HN LEU 80 9.33 +/- 0.34 0.293% * 0.0601% (0.15 0.02 8.28) = 0.000% QD PHE 60 - HN ALA 34 13.82 +/- 1.00 0.031% * 0.2887% (0.70 0.02 0.02) = 0.000% HN LYS+ 66 - HN ALA 34 16.73 +/- 0.50 0.009% * 0.1323% (0.32 0.02 0.02) = 0.000% HN LYS+ 81 - HN ALA 34 20.19 +/- 0.35 0.003% * 0.3190% (0.78 0.02 0.02) = 0.000% HN LYS+ 66 - HN LEU 80 22.50 +/- 0.35 0.001% * 0.1600% (0.39 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 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 : 689 with multiple volume contributions : 283 eliminated by violation filter : 51 Peaks: selected : 1103 without assignment : 64 with assignment : 1039 with unique assignment : 783 with multiple assignment : 256 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 : 910 Atoms with eliminated volume contribution > 2.5: HN ALA 34 2.6 HN ASP- 44 3.0 HN ASP- 62 2.7 HN LEU 80 3.4 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 = 0.614, support = 3.34, residual support = 46.9: O T HB2 GLU- 14 - HA GLU- 14 2.76 +/- 0.19 81.468% * 27.7351% (0.39 10.00 2.96 48.00) = 63.449% kept * O T HG2 MET 11 - HA MET 11 3.75 +/- 0.55 18.375% * 70.8328% (1.00 10.00 4.00 44.88) = 36.549% kept T HB2 GLU- 14 - HA MET 11 10.55 +/- 1.32 0.044% * 0.7068% (1.00 10.00 0.02 0.02) = 0.001% T HG2 MET 11 - HA GLU- 14 10.32 +/- 1.39 0.072% * 0.2780% (0.39 10.00 0.02 0.02) = 0.001% HB2 PRO 68 - HA GLU- 14 12.62 +/- 3.58 0.035% * 0.0077% (0.11 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA MET 11 17.02 +/- 3.80 0.004% * 0.0197% (0.28 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - HA GLU- 14 22.18 +/- 1.10 0.000% * 0.0272% (0.38 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HA GLU- 14 25.40 +/- 1.15 0.000% * 0.0487% (0.07 10.00 0.02 0.02) = 0.000% HG2 PRO 58 - HA MET 11 29.58 +/- 3.23 0.000% * 0.0694% (0.98 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HA MET 11 33.35 +/- 2.64 0.000% * 0.1241% (0.18 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA GLU- 14 23.14 +/- 1.55 0.000% * 0.0114% (0.16 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - HA GLU- 14 28.65 +/- 2.04 0.000% * 0.0272% (0.38 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA MET 11 31.80 +/- 3.36 0.000% * 0.0291% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - HA MET 11 37.15 +/- 3.95 0.000% * 0.0694% (0.98 1.00 0.02 0.02) = 0.000% HB VAL 108 - HA GLU- 14 27.77 +/- 1.46 0.000% * 0.0038% (0.05 1.00 0.02 0.02) = 0.000% HB VAL 108 - HA MET 11 35.94 +/- 2.61 0.000% * 0.0096% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.53 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 = 0.715, support = 3.53, residual support = 46.3: * O T HG3 MET 11 - HA MET 11 3.36 +/- 0.60 30.962% * 72.0852% (1.00 10.00 4.00 44.88) = 54.751% kept O T HB3 GLU- 14 - HA GLU- 14 2.83 +/- 0.21 68.929% * 26.7596% (0.37 10.00 2.96 48.00) = 45.247% kept T HB3 GLU- 14 - HA MET 11 10.45 +/- 1.56 0.061% * 0.6819% (0.95 10.00 0.02 0.02) = 0.001% T HG3 MET 11 - HA GLU- 14 10.68 +/- 1.14 0.038% * 0.2829% (0.39 10.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA GLU- 14 14.15 +/- 2.04 0.007% * 0.0050% (0.07 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HA GLU- 14 17.08 +/- 1.59 0.002% * 0.0087% (0.12 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HA MET 11 22.77 +/- 2.15 0.000% * 0.0222% (0.31 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA MET 11 21.91 +/- 3.14 0.001% * 0.0126% (0.18 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA GLU- 14 20.60 +/- 1.20 0.001% * 0.0127% (0.18 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HA GLU- 14 22.12 +/- 1.49 0.000% * 0.0194% (0.27 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA MET 11 27.72 +/- 3.45 0.000% * 0.0323% (0.45 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HA MET 11 30.18 +/- 2.61 0.000% * 0.0495% (0.69 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA GLU- 14 27.97 +/- 1.48 0.000% * 0.0079% (0.11 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA MET 11 36.54 +/- 3.39 0.000% * 0.0200% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 6 (4.29, 2.08, 30.22 ppm): 36 chemical-shift based assignments, quality = 0.659, support = 3.57, residual support = 45.8: * O T HA MET 11 - HG2 MET 11 3.75 +/- 0.55 17.698% * 80.1551% (1.00 10.00 4.00 44.88) = 59.283% kept O T HA GLU- 14 - HB2 GLU- 14 2.76 +/- 0.19 77.010% * 12.3401% (0.15 10.00 2.96 48.00) = 39.713% kept HA ALA 12 - HG2 MET 11 4.96 +/- 0.82 3.968% * 6.0442% (0.53 1.00 2.87 12.13) = 1.002% kept T HA GLU- 14 - HG2 MET 11 10.32 +/- 1.39 0.068% * 0.3295% (0.41 10.00 0.02 0.02) = 0.001% T HA MET 11 - HB2 GLU- 14 10.55 +/- 1.32 0.042% * 0.3002% (0.37 10.00 0.02 0.02) = 0.001% HA ALA 12 - HB2 GLU- 14 7.51 +/- 1.03 0.343% * 0.0158% (0.20 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 ARG+ 54 6.36 +/- 0.56 0.667% * 0.0029% (0.04 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB2 ARG+ 54 7.72 +/- 0.60 0.191% * 0.0012% (0.01 1.00 0.02 0.02) = 0.000% HA THR 39 - HB2 GLU- 14 15.57 +/- 2.07 0.003% * 0.0146% (0.18 1.00 0.02 0.02) = 0.000% HA THR 39 - HG2 MET 11 21.01 +/- 3.38 0.001% * 0.0390% (0.49 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB2 GLU- 14 19.13 +/- 2.09 0.001% * 0.0299% (0.37 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB2 ARG+ 54 15.38 +/- 0.90 0.003% * 0.0077% (0.10 1.00 0.02 0.02) = 0.000% HB THR 77 - HB2 ARG+ 54 16.66 +/- 0.69 0.002% * 0.0076% (0.09 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HG2 MET 11 27.89 +/- 2.69 0.000% * 0.0800% (1.00 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 GLU- 14 24.04 +/- 2.01 0.000% * 0.0277% (0.35 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HB2 GLU- 14 22.59 +/- 2.18 0.000% * 0.0170% (0.21 1.00 0.02 0.02) = 0.000% T HA GLU- 14 - HB2 ARG+ 54 25.40 +/- 1.15 0.000% * 0.0319% (0.04 10.00 0.02 0.02) = 0.000% HB THR 77 - HB2 GLU- 14 25.45 +/- 2.25 0.000% * 0.0294% (0.37 1.00 0.02 0.02) = 0.000% HA ILE 103 - HG2 MET 11 31.45 +/- 2.94 0.000% * 0.0740% (0.92 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB2 GLU- 14 19.90 +/- 1.72 0.001% * 0.0046% (0.06 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HB2 ARG+ 54 20.15 +/- 1.04 0.001% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% T HA MET 11 - HB2 ARG+ 54 33.35 +/- 2.64 0.000% * 0.0775% (0.10 10.00 0.02 0.02) = 0.000% HA GLU- 79 - HG2 MET 11 31.77 +/- 3.35 0.000% * 0.0454% (0.57 1.00 0.02 0.02) = 0.000% HA SER 85 - HB2 GLU- 14 29.31 +/- 2.34 0.000% * 0.0294% (0.37 1.00 0.02 0.02) = 0.000% HB THR 77 - HG2 MET 11 34.74 +/- 3.06 0.000% * 0.0786% (0.98 1.00 0.02 0.02) = 0.000% HA SER 85 - HB2 ARG+ 54 23.62 +/- 0.75 0.000% * 0.0076% (0.09 1.00 0.02 0.02) = 0.000% HA ALA 57 - HG2 MET 11 27.35 +/- 2.89 0.000% * 0.0124% (0.15 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB2 GLU- 14 27.89 +/- 2.33 0.000% * 0.0146% (0.18 1.00 0.02 0.02) = 0.000% HA SER 85 - HG2 MET 11 38.64 +/- 3.31 0.000% * 0.0786% (0.98 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 ARG+ 54 25.77 +/- 0.72 0.000% * 0.0072% (0.09 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 GLU- 14 29.63 +/- 2.32 0.000% * 0.0113% (0.14 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HG2 MET 11 37.08 +/- 3.42 0.000% * 0.0390% (0.49 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HG2 MET 11 37.38 +/- 3.11 0.000% * 0.0301% (0.38 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB2 ARG+ 54 26.17 +/- 0.64 0.000% * 0.0038% (0.05 1.00 0.02 0.02) = 0.000% HA THR 39 - HB2 ARG+ 54 29.12 +/- 1.04 0.000% * 0.0038% (0.05 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB2 ARG+ 54 30.74 +/- 1.85 0.000% * 0.0041% (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 7 (2.29, 2.08, 30.22 ppm): 33 chemical-shift based assignments, quality = 0.883, support = 3.3, residual support = 44.9: * O T QB MET 11 - HG2 MET 11 2.29 +/- 0.14 54.946% * 66.1248% (1.00 10.00 3.31 44.88) = 85.025% kept O T QG GLU- 14 - HB2 GLU- 14 2.40 +/- 0.15 42.574% * 14.0193% (0.21 10.00 3.33 48.00) = 13.968% kept T QG GLU- 15 - HB2 GLU- 14 5.22 +/- 1.05 2.393% * 17.9811% (0.27 10.00 2.26 1.72) = 1.007% kept T QG GLU- 15 - HG2 MET 11 11.09 +/- 1.90 0.044% * 0.4802% (0.73 10.00 0.02 0.02) = 0.000% T QG GLU- 14 - HG2 MET 11 10.43 +/- 1.41 0.012% * 0.3744% (0.57 10.00 0.02 0.02) = 0.000% T QB MET 11 - HB2 GLU- 14 9.61 +/- 1.27 0.016% * 0.2476% (0.37 10.00 0.02 0.02) = 0.000% T HG3 GLU- 36 - HG2 MET 11 20.69 +/- 4.86 0.001% * 0.2482% (0.38 10.00 0.02 0.02) = 0.000% T HG3 GLU- 36 - HB2 GLU- 14 15.23 +/- 2.57 0.001% * 0.0929% (0.14 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 GLU- 14 12.11 +/- 1.85 0.006% * 0.0121% (0.18 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 GLU- 14 16.64 +/- 2.06 0.001% * 0.0150% (0.23 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HG2 MET 11 20.39 +/- 2.64 0.000% * 0.0322% (0.49 1.00 0.02 0.02) = 0.000% T HG12 ILE 119 - HB2 ARG+ 54 15.60 +/- 0.71 0.001% * 0.0099% (0.01 10.00 0.02 0.02) = 0.000% HG2 MET 92 - HB2 ARG+ 54 13.38 +/- 1.72 0.002% * 0.0024% (0.04 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 ARG+ 54 14.74 +/- 1.01 0.001% * 0.0039% (0.06 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HB2 ARG+ 54 13.59 +/- 0.99 0.001% * 0.0020% (0.03 1.00 0.02 0.02) = 0.000% T QG GLU- 15 - HB2 ARG+ 54 22.86 +/- 1.30 0.000% * 0.0464% (0.07 10.00 0.02 0.02) = 0.000% T QG GLU- 14 - HB2 ARG+ 54 22.69 +/- 1.55 0.000% * 0.0362% (0.05 10.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HG2 MET 11 25.49 +/- 2.67 0.000% * 0.0401% (0.61 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB2 ARG+ 54 17.46 +/- 1.11 0.000% * 0.0026% (0.04 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HB2 GLU- 14 20.44 +/- 2.25 0.000% * 0.0062% (0.09 1.00 0.02 0.02) = 0.000% T QB MET 11 - HB2 ARG+ 54 29.88 +/- 2.27 0.000% * 0.0639% (0.10 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 ARG+ 54 17.85 +/- 1.23 0.000% * 0.0031% (0.05 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HB2 ARG+ 54 18.43 +/- 1.15 0.000% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 GLU- 14 21.96 +/- 1.83 0.000% * 0.0038% (0.06 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HG2 MET 11 29.62 +/- 3.37 0.000% * 0.0165% (0.25 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HB2 GLU- 14 25.42 +/- 2.14 0.000% * 0.0076% (0.12 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HG2 MET 11 28.15 +/- 3.02 0.000% * 0.0102% (0.15 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB2 GLU- 14 27.10 +/- 1.99 0.000% * 0.0102% (0.15 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HG2 MET 11 31.76 +/- 2.70 0.000% * 0.0204% (0.31 1.00 0.02 0.02) = 0.000% QG GLN 90 - HG2 MET 11 35.34 +/- 2.68 0.000% * 0.0272% (0.41 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HB2 GLU- 14 29.46 +/- 2.28 0.000% * 0.0093% (0.14 1.00 0.02 0.02) = 0.000% T HG3 GLU- 36 - HB2 ARG+ 54 34.22 +/- 1.14 0.000% * 0.0240% (0.04 10.00 0.02 0.02) = 0.000% HG2 MET 92 - HG2 MET 11 38.19 +/- 3.10 0.000% * 0.0248% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 9 (2.08, 2.08, 30.22 ppm): 3 diagonal assignments: * HG2 MET 11 - HG2 MET 11 (1.00) kept HB2 GLU- 14 - HB2 GLU- 14 (0.37) kept HB2 ARG+ 54 - HB2 ARG+ 54 (0.02) kept Peak 10 (1.92, 2.08, 30.22 ppm): 21 chemical-shift based assignments, quality = 0.831, support = 3.74, residual support = 45.7: * O T HG3 MET 11 - HG2 MET 11 1.75 +/- 0.00 49.995% * 72.5786% (1.00 10.00 4.00 44.88) = 73.842% kept O T HB3 GLU- 14 - HB2 GLU- 14 1.75 +/- 0.00 49.996% * 25.7103% (0.35 10.00 3.00 48.00) = 26.158% kept T HB3 GLU- 14 - HG2 MET 11 10.61 +/- 2.05 0.003% * 0.6866% (0.95 10.00 0.02 0.02) = 0.000% T HG3 MET 11 - HB2 GLU- 14 11.01 +/- 1.61 0.001% * 0.2718% (0.37 10.00 0.02 0.02) = 0.000% HB3 PRO 58 - HB2 ARG+ 54 9.34 +/- 1.27 0.003% * 0.0031% (0.04 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 GLU- 14 12.89 +/- 2.47 0.001% * 0.0048% (0.07 1.00 0.02 0.02) = 0.000% T HB3 PRO 58 - HB2 GLU- 14 21.94 +/- 1.54 0.000% * 0.1219% (0.17 10.00 0.02 0.02) = 0.000% T HB3 PRO 58 - HG2 MET 11 27.78 +/- 3.16 0.000% * 0.3254% (0.45 10.00 0.02 0.02) = 0.000% HB2 MET 92 - HB2 ARG+ 54 13.30 +/- 1.41 0.000% * 0.0020% (0.03 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HB2 GLU- 14 16.81 +/- 1.87 0.000% * 0.0084% (0.12 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HG2 MET 11 22.83 +/- 2.90 0.000% * 0.0224% (0.31 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HB2 GLU- 14 21.74 +/- 2.14 0.000% * 0.0187% (0.26 1.00 0.02 0.02) = 0.000% T HB3 GLU- 14 - HB2 ARG+ 54 26.56 +/- 1.61 0.000% * 0.0664% (0.09 10.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 MET 11 22.11 +/- 3.26 0.000% * 0.0127% (0.18 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HB2 ARG+ 54 19.48 +/- 0.74 0.000% * 0.0048% (0.07 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HG2 MET 11 30.32 +/- 2.79 0.000% * 0.0499% (0.69 1.00 0.02 0.02) = 0.000% T HB3 GLN 30 - HB2 ARG+ 54 24.44 +/- 1.18 0.000% * 0.0123% (0.02 10.00 0.02 0.02) = 0.000% T HG3 MET 11 - HB2 ARG+ 54 33.74 +/- 2.75 0.000% * 0.0702% (0.10 10.00 0.02 0.02) = 0.000% HB2 MET 92 - HB2 GLU- 14 28.03 +/- 2.18 0.000% * 0.0076% (0.10 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 MET 11 36.70 +/- 3.19 0.000% * 0.0202% (0.28 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HB2 ARG+ 54 25.75 +/- 1.11 0.000% * 0.0022% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 11 (4.29, 1.92, 30.22 ppm): 24 chemical-shift based assignments, quality = 0.792, support = 3.74, residual support = 45.3: * O T HA MET 11 - HG3 MET 11 3.36 +/- 0.60 29.590% * 80.7639% (1.00 10.00 4.00 44.88) = 75.094% kept O T HA GLU- 14 - HB3 GLU- 14 2.83 +/- 0.21 64.240% * 11.7880% (0.15 10.00 2.96 48.00) = 23.795% kept HA ALA 12 - HG3 MET 11 4.87 +/- 0.94 5.729% * 6.1629% (0.53 1.00 2.90 12.13) = 1.109% kept T HA MET 11 - HB3 GLU- 14 10.45 +/- 1.56 0.057% * 0.2867% (0.36 10.00 0.02 0.02) = 0.001% T HA GLU- 14 - HG3 MET 11 10.68 +/- 1.14 0.036% * 0.3320% (0.41 10.00 0.02 0.02) = 0.000% HA ALA 12 - HB3 GLU- 14 7.49 +/- 1.32 0.341% * 0.0151% (0.19 1.00 0.02 0.02) = 0.000% HA THR 39 - HB3 GLU- 14 15.55 +/- 1.88 0.003% * 0.0140% (0.17 1.00 0.02 0.02) = 0.000% HA THR 39 - HG3 MET 11 20.95 +/- 3.52 0.001% * 0.0393% (0.49 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB3 GLU- 14 19.19 +/- 1.91 0.001% * 0.0286% (0.35 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HG3 MET 11 28.06 +/- 2.87 0.000% * 0.0806% (1.00 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB3 GLU- 14 24.05 +/- 1.77 0.000% * 0.0265% (0.33 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HB3 GLU- 14 22.62 +/- 2.16 0.000% * 0.0162% (0.20 1.00 0.02 0.02) = 0.000% HB THR 77 - HB3 GLU- 14 25.49 +/- 2.20 0.000% * 0.0281% (0.35 1.00 0.02 0.02) = 0.000% HA ILE 103 - HG3 MET 11 31.48 +/- 3.14 0.000% * 0.0746% (0.92 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB3 GLU- 14 20.01 +/- 1.66 0.001% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HG3 MET 11 31.94 +/- 3.36 0.000% * 0.0457% (0.57 1.00 0.02 0.02) = 0.000% HB THR 77 - HG3 MET 11 34.92 +/- 3.17 0.000% * 0.0792% (0.98 1.00 0.02 0.02) = 0.000% HA SER 85 - HB3 GLU- 14 29.32 +/- 2.29 0.000% * 0.0281% (0.35 1.00 0.02 0.02) = 0.000% HA ALA 57 - HG3 MET 11 27.65 +/- 3.03 0.000% * 0.0125% (0.15 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB3 GLU- 14 27.88 +/- 2.30 0.000% * 0.0140% (0.17 1.00 0.02 0.02) = 0.000% HA SER 85 - HG3 MET 11 38.74 +/- 3.36 0.000% * 0.0792% (0.98 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HG3 MET 11 37.12 +/- 3.46 0.000% * 0.0393% (0.49 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB3 GLU- 14 29.71 +/- 2.09 0.000% * 0.0108% (0.13 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HG3 MET 11 37.70 +/- 3.30 0.000% * 0.0303% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.97 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 = 0.831, support = 3.3, residual support = 45.0: * O T QB MET 11 - HG3 MET 11 2.47 +/- 0.13 43.067% * 67.3911% (1.00 10.00 3.31 44.88) = 78.816% kept O T QG GLU- 14 - HB3 GLU- 14 2.37 +/- 0.15 54.281% * 13.5457% (0.20 10.00 3.33 48.00) = 19.967% kept T QG GLU- 15 - HB3 GLU- 14 5.03 +/- 0.97 2.578% * 17.3737% (0.26 10.00 2.14 1.72) = 1.216% kept T QG GLU- 15 - HG3 MET 11 11.32 +/- 1.86 0.032% * 0.4894% (0.73 10.00 0.02 0.02) = 0.000% T QB MET 11 - HB3 GLU- 14 9.52 +/- 1.57 0.025% * 0.2393% (0.36 10.00 0.02 0.02) = 0.000% T QG GLU- 14 - HG3 MET 11 10.69 +/- 1.06 0.008% * 0.3815% (0.57 10.00 0.02 0.02) = 0.000% T HG3 GLU- 36 - HG3 MET 11 20.48 +/- 4.99 0.001% * 0.2529% (0.38 10.00 0.02 0.02) = 0.000% T HG3 GLU- 36 - HB3 GLU- 14 15.12 +/- 2.51 0.001% * 0.0898% (0.13 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB3 GLU- 14 12.20 +/- 1.64 0.005% * 0.0116% (0.17 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB3 GLU- 14 16.71 +/- 1.90 0.001% * 0.0145% (0.22 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HG3 MET 11 20.59 +/- 2.74 0.000% * 0.0328% (0.49 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HG3 MET 11 25.68 +/- 2.83 0.000% * 0.0409% (0.61 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HB3 GLU- 14 20.48 +/- 2.23 0.000% * 0.0060% (0.09 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HG3 MET 11 29.81 +/- 3.41 0.000% * 0.0168% (0.25 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 GLU- 14 22.04 +/- 1.76 0.000% * 0.0037% (0.05 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HB3 GLU- 14 25.49 +/- 2.13 0.000% * 0.0074% (0.11 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB3 GLU- 14 27.11 +/- 2.00 0.000% * 0.0098% (0.15 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HG3 MET 11 28.40 +/- 3.12 0.000% * 0.0104% (0.15 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HG3 MET 11 31.96 +/- 2.80 0.000% * 0.0208% (0.31 1.00 0.02 0.02) = 0.000% QG GLN 90 - HG3 MET 11 35.49 +/- 2.78 0.000% * 0.0277% (0.41 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HB3 GLU- 14 29.53 +/- 2.12 0.000% * 0.0090% (0.13 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HG3 MET 11 38.42 +/- 3.24 0.000% * 0.0253% (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 14 (2.08, 1.92, 30.22 ppm): 16 chemical-shift based assignments, quality = 0.831, support = 3.74, residual support = 45.7: * O T HG2 MET 11 - HG3 MET 11 1.75 +/- 0.00 49.997% * 71.8618% (1.00 10.00 4.00 44.88) = 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 48.00) = 26.158% kept T HB2 GLU- 14 - HG3 MET 11 11.01 +/- 1.61 0.001% * 0.7170% (1.00 10.00 0.02 0.02) = 0.000% T HG2 MET 11 - HB3 GLU- 14 10.61 +/- 2.05 0.003% * 0.2551% (0.36 10.00 0.02 0.02) = 0.000% HB2 PRO 68 - HB3 GLU- 14 13.50 +/- 3.49 0.001% * 0.0071% (0.10 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HG3 MET 11 17.19 +/- 3.99 0.000% * 0.0200% (0.28 1.00 0.02 0.02) = 0.000% T HG2 PRO 58 - HG3 MET 11 29.96 +/- 3.05 0.000% * 0.7044% (0.98 10.00 0.02 0.02) = 0.000% T HG3 PRO 52 - HG3 MET 11 37.53 +/- 3.69 0.000% * 0.7044% (0.98 10.00 0.02 0.02) = 0.000% HG2 PRO 58 - HB3 GLU- 14 23.42 +/- 1.50 0.000% * 0.0250% (0.35 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HB3 GLU- 14 26.56 +/- 1.61 0.000% * 0.0447% (0.06 10.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HG3 MET 11 33.74 +/- 2.75 0.000% * 0.1259% (0.18 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HB3 GLU- 14 23.61 +/- 2.10 0.000% * 0.0105% (0.15 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - HB3 GLU- 14 29.21 +/- 2.59 0.000% * 0.0250% (0.35 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HG3 MET 11 32.16 +/- 3.31 0.000% * 0.0295% (0.41 1.00 0.02 0.02) = 0.000% HB VAL 108 - HB3 GLU- 14 27.84 +/- 1.98 0.000% * 0.0035% (0.05 1.00 0.02 0.02) = 0.000% HB VAL 108 - HG3 MET 11 36.23 +/- 2.83 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 = 0.886, support = 3.4, residual support = 45.2: * O T HA MET 11 - QB MET 11 2.32 +/- 0.15 46.098% * 78.5418% (1.00 10.00 3.37 44.88) = 86.895% kept O T HA GLU- 14 - QG GLU- 14 2.32 +/- 0.45 51.373% * 10.4787% (0.13 10.00 3.62 48.00) = 12.920% kept T HA GLU- 14 - QG GLU- 15 4.94 +/- 0.79 0.982% * 7.7845% (0.10 10.00 2.74 1.72) = 0.183% HA ALA 12 - QB MET 11 4.26 +/- 0.34 1.350% * 0.0413% (0.53 1.00 0.02 12.13) = 0.001% T HA GLU- 14 - QB MET 11 9.20 +/- 1.09 0.057% * 0.3229% (0.41 10.00 0.02 0.02) = 0.000% T HA MET 11 - QG GLU- 14 10.28 +/- 1.13 0.009% * 0.2549% (0.32 10.00 0.02 0.02) = 0.000% T HA MET 11 - QG GLU- 15 11.12 +/- 1.49 0.007% * 0.1894% (0.24 10.00 0.02 0.02) = 0.000% HA ALA 12 - QG GLU- 14 7.41 +/- 0.77 0.055% * 0.0134% (0.17 1.00 0.02 0.02) = 0.000% HA ALA 12 - QG GLU- 15 8.78 +/- 1.42 0.038% * 0.0100% (0.13 1.00 0.02 0.02) = 0.000% HA THR 39 - QG GLU- 15 10.19 +/- 2.01 0.013% * 0.0092% (0.12 1.00 0.02 0.02) = 0.000% T HA ASP- 44 - QG GLU- 14 16.56 +/- 1.37 0.000% * 0.2543% (0.32 10.00 0.02 0.02) = 0.000% T HA ASP- 44 - QG GLU- 15 15.34 +/- 1.46 0.001% * 0.1889% (0.24 10.00 0.02 0.02) = 0.000% HA THR 39 - HG3 GLU- 36 9.61 +/- 1.29 0.013% * 0.0048% (0.06 1.00 0.02 0.02) = 0.000% T HA ASP- 44 - QB MET 11 24.99 +/- 2.68 0.000% * 0.7837% (1.00 10.00 0.02 0.02) = 0.000% HA THR 39 - QG GLU- 14 14.39 +/- 1.89 0.002% * 0.0124% (0.16 1.00 0.02 0.02) = 0.000% T HA GLU- 79 - QB MET 11 28.57 +/- 3.06 0.000% * 0.4447% (0.57 10.00 0.02 0.02) = 0.000% HA THR 39 - QB MET 11 18.81 +/- 2.91 0.000% * 0.0382% (0.49 1.00 0.02 0.02) = 0.000% HA ILE 103 - QG GLU- 15 18.32 +/- 1.84 0.000% * 0.0175% (0.22 1.00 0.02 0.02) = 0.000% HA ILE 103 - QG GLU- 14 21.47 +/- 1.49 0.000% * 0.0235% (0.30 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QG GLU- 14 19.27 +/- 1.59 0.000% * 0.0144% (0.18 1.00 0.02 0.02) = 0.000% HA MET 11 - HG3 GLU- 36 20.50 +/- 4.09 0.000% * 0.0098% (0.12 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HG3 GLU- 36 16.88 +/- 2.55 0.001% * 0.0040% (0.05 1.00 0.02 0.02) = 0.000% HA ILE 103 - HG3 GLU- 36 18.05 +/- 0.41 0.000% * 0.0090% (0.12 1.00 0.02 0.02) = 0.000% HA ALA 12 - HG3 GLU- 36 18.86 +/- 3.63 0.000% * 0.0051% (0.07 1.00 0.02 0.02) = 0.000% HB THR 77 - QG GLU- 14 21.92 +/- 1.63 0.000% * 0.0250% (0.32 1.00 0.02 0.02) = 0.000% HA ILE 103 - QB MET 11 28.15 +/- 2.74 0.000% * 0.0725% (0.92 1.00 0.02 0.02) = 0.000% T HA GLU- 79 - HG3 GLU- 36 26.10 +/- 0.77 0.000% * 0.0554% (0.07 10.00 0.02 0.02) = 0.000% HA ALA 57 - QG GLU- 14 16.98 +/- 1.25 0.000% * 0.0039% (0.05 1.00 0.02 0.02) = 0.000% HA ALA 57 - QB MET 11 24.47 +/- 2.66 0.000% * 0.0121% (0.15 1.00 0.02 0.02) = 0.000% HB THR 77 - QB MET 11 31.17 +/- 2.91 0.000% * 0.0770% (0.98 1.00 0.02 0.02) = 0.000% HA ALA 57 - QG GLU- 15 16.49 +/- 0.94 0.000% * 0.0029% (0.04 1.00 0.02 0.02) = 0.000% HB THR 77 - QG GLU- 15 22.59 +/- 1.38 0.000% * 0.0186% (0.24 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HG3 GLU- 36 20.67 +/- 0.37 0.000% * 0.0098% (0.12 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QG GLU- 15 21.37 +/- 1.36 0.000% * 0.0107% (0.14 1.00 0.02 0.02) = 0.000% HA SER 85 - QG GLU- 14 25.55 +/- 1.67 0.000% * 0.0250% (0.32 1.00 0.02 0.02) = 0.000% HA SER 85 - QB MET 11 34.66 +/- 3.15 0.000% * 0.0770% (0.98 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QG GLU- 14 24.44 +/- 1.69 0.000% * 0.0124% (0.16 1.00 0.02 0.02) = 0.000% HA SER 85 - QG GLU- 15 25.70 +/- 1.77 0.000% * 0.0186% (0.24 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QG GLU- 15 24.16 +/- 2.03 0.000% * 0.0092% (0.12 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QB MET 11 33.27 +/- 3.23 0.000% * 0.0382% (0.49 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QB MET 11 33.46 +/- 2.92 0.000% * 0.0295% (0.38 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QG GLU- 14 25.50 +/- 1.80 0.000% * 0.0096% (0.12 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HG3 GLU- 36 23.61 +/- 1.12 0.000% * 0.0048% (0.06 1.00 0.02 0.02) = 0.000% HA SER 85 - HG3 GLU- 36 27.24 +/- 0.94 0.000% * 0.0096% (0.12 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QG GLU- 15 25.94 +/- 1.20 0.000% * 0.0071% (0.09 1.00 0.02 0.02) = 0.000% HB THR 77 - HG3 GLU- 36 27.39 +/- 0.61 0.000% * 0.0096% (0.12 1.00 0.02 0.02) = 0.000% HA ALA 57 - HG3 GLU- 36 26.85 +/- 1.06 0.000% * 0.0015% (0.02 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HG3 GLU- 36 35.92 +/- 0.76 0.000% * 0.0037% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 17 (2.29, 2.29, 36.10 ppm): 4 diagonal assignments: * QB MET 11 - QB MET 11 (1.00) kept QG GLU- 14 - QG GLU- 14 (0.18) kept QG GLU- 15 - QG GLU- 15 (0.18) kept HG3 GLU- 36 - HG3 GLU- 36 (0.05) kept Peak 19 (2.08, 2.29, 36.10 ppm): 32 chemical-shift based assignments, quality = 0.857, support = 3.29, residual support = 45.1: * O T HG2 MET 11 - QB MET 11 2.29 +/- 0.14 54.758% * 62.8007% (1.00 10.00 3.31 44.88) = 79.259% kept O T HB2 GLU- 14 - QG GLU- 14 2.40 +/- 0.15 42.477% * 20.3350% (0.32 10.00 3.33 48.00) = 19.908% kept T HB2 GLU- 14 - QG GLU- 15 5.22 +/- 1.05 2.391% * 15.1066% (0.24 10.00 2.26 1.72) = 0.832% T HB2 GLU- 14 - QB MET 11 9.61 +/- 1.27 0.016% * 0.6266% (1.00 10.00 0.02 0.02) = 0.000% T HG2 MET 11 - QG GLU- 15 11.09 +/- 1.90 0.044% * 0.1514% (0.24 10.00 0.02 0.02) = 0.000% T HG2 MET 11 - QG GLU- 14 10.43 +/- 1.41 0.012% * 0.2038% (0.32 10.00 0.02 0.02) = 0.000% HB2 PRO 68 - QG GLU- 15 8.04 +/- 2.64 0.292% * 0.0042% (0.07 1.00 0.02 0.02) = 0.000% T HB2 GLU- 14 - HG3 GLU- 36 15.23 +/- 2.57 0.001% * 0.0781% (0.12 10.00 0.02 0.02) = 0.000% T HG2 MET 11 - HG3 GLU- 36 20.69 +/- 4.86 0.001% * 0.0783% (0.12 10.00 0.02 0.02) = 0.000% HB2 PRO 68 - QB MET 11 15.19 +/- 3.60 0.002% * 0.0175% (0.28 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - QG GLU- 14 12.33 +/- 2.79 0.005% * 0.0057% (0.09 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - QG GLU- 15 18.74 +/- 0.87 0.000% * 0.0148% (0.24 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - QG GLU- 14 20.18 +/- 1.10 0.000% * 0.0200% (0.32 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - QG GLU- 14 22.69 +/- 1.55 0.000% * 0.0357% (0.06 10.00 0.02 0.02) = 0.000% HG2 PRO 58 - QB MET 11 26.46 +/- 2.74 0.000% * 0.0616% (0.98 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - QG GLU- 15 22.86 +/- 1.30 0.000% * 0.0265% (0.04 10.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - QB MET 11 29.88 +/- 2.27 0.000% * 0.1100% (0.18 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - QG GLU- 14 20.23 +/- 1.51 0.000% * 0.0084% (0.13 1.00 0.02 0.02) = 0.000% T HG2 PRO 58 - HG3 GLU- 36 29.67 +/- 1.03 0.000% * 0.0767% (0.12 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - QG GLU- 15 19.85 +/- 1.25 0.000% * 0.0062% (0.10 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HG3 GLU- 36 17.44 +/- 1.88 0.000% * 0.0022% (0.03 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - QG GLU- 14 25.20 +/- 2.14 0.000% * 0.0200% (0.32 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - QB MET 11 28.59 +/- 2.95 0.000% * 0.0258% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - QG GLU- 15 25.01 +/- 1.49 0.000% * 0.0148% (0.24 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - QB MET 11 33.33 +/- 3.40 0.000% * 0.0616% (0.98 1.00 0.02 0.02) = 0.000% T HG3 PRO 52 - HG3 GLU- 36 33.61 +/- 1.12 0.000% * 0.0767% (0.12 10.00 0.02 0.02) = 0.000% HB VAL 108 - QG GLU- 15 22.58 +/- 1.46 0.000% * 0.0020% (0.03 1.00 0.02 0.02) = 0.000% HB VAL 108 - QG GLU- 14 24.33 +/- 1.44 0.000% * 0.0028% (0.04 1.00 0.02 0.02) = 0.000% HB VAL 108 - QB MET 11 32.26 +/- 2.56 0.000% * 0.0085% (0.14 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HG3 GLU- 36 34.22 +/- 1.14 0.000% * 0.0137% (0.02 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HG3 GLU- 36 27.80 +/- 0.69 0.000% * 0.0032% (0.05 1.00 0.02 0.02) = 0.000% HB VAL 108 - HG3 GLU- 36 27.32 +/- 0.71 0.000% * 0.0011% (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 = 0.799, support = 3.29, residual support = 45.3: * O T HG3 MET 11 - QB MET 11 2.47 +/- 0.13 43.053% * 64.2177% (1.00 10.00 3.31 44.88) = 71.400% kept O T HB3 GLU- 14 - QG GLU- 14 2.37 +/- 0.15 54.262% * 19.7139% (0.31 10.00 3.33 48.00) = 27.625% kept T HB3 GLU- 14 - QG GLU- 15 5.03 +/- 0.97 2.577% * 14.6452% (0.23 10.00 2.14 1.72) = 0.975% T HB3 GLU- 14 - QB MET 11 9.52 +/- 1.57 0.025% * 0.6075% (0.95 10.00 0.02 0.02) = 0.000% T HG3 MET 11 - QG GLU- 15 11.32 +/- 1.86 0.032% * 0.1548% (0.24 10.00 0.02 0.02) = 0.000% T HG3 MET 11 - QG GLU- 14 10.69 +/- 1.06 0.008% * 0.2084% (0.32 10.00 0.02 0.02) = 0.000% T HB3 GLU- 14 - HG3 GLU- 36 15.12 +/- 2.51 0.001% * 0.0757% (0.12 10.00 0.02 0.02) = 0.000% T HG3 MET 11 - HG3 GLU- 36 20.48 +/- 4.99 0.001% * 0.0800% (0.12 10.00 0.02 0.02) = 0.000% HB3 GLN 30 - QG GLU- 14 11.26 +/- 1.95 0.011% * 0.0036% (0.06 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - QG GLU- 15 11.11 +/- 1.74 0.008% * 0.0048% (0.07 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QG GLU- 15 10.98 +/- 2.32 0.013% * 0.0027% (0.04 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 GLU- 36 11.41 +/- 0.35 0.004% * 0.0014% (0.02 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - QG GLU- 14 15.30 +/- 1.34 0.001% * 0.0064% (0.10 1.00 0.02 0.02) = 0.000% HB3 MET 96 - QG GLU- 15 17.21 +/- 1.68 0.000% * 0.0106% (0.17 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HG3 GLU- 36 13.44 +/- 1.07 0.002% * 0.0025% (0.04 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QB MET 11 19.90 +/- 3.09 0.000% * 0.0112% (0.18 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - QB MET 11 20.41 +/- 2.55 0.000% * 0.0198% (0.31 1.00 0.02 0.02) = 0.000% HB3 MET 96 - QG GLU- 14 19.08 +/- 1.45 0.000% * 0.0143% (0.22 1.00 0.02 0.02) = 0.000% T HB2 MET 92 - QG GLU- 14 24.33 +/- 1.52 0.000% * 0.0579% (0.09 10.00 0.02 0.02) = 0.000% T HB2 MET 92 - QG GLU- 15 23.86 +/- 1.36 0.000% * 0.0430% (0.07 10.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG GLU- 15 17.67 +/- 0.90 0.000% * 0.0069% (0.11 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG GLU- 14 18.94 +/- 1.16 0.000% * 0.0093% (0.15 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QB MET 11 24.78 +/- 2.92 0.000% * 0.0288% (0.45 1.00 0.02 0.02) = 0.000% HB3 MET 96 - QB MET 11 27.17 +/- 2.74 0.000% * 0.0441% (0.69 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HG3 GLU- 36 19.76 +/- 0.36 0.000% * 0.0055% (0.09 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QB MET 11 32.85 +/- 3.03 0.000% * 0.0179% (0.28 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG3 GLU- 36 29.57 +/- 1.11 0.000% * 0.0036% (0.06 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG3 GLU- 36 29.96 +/- 1.01 0.000% * 0.0022% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 26 (4.31, 4.31, 53.06 ppm): 1 diagonal assignment: * HA ALA 12 - HA ALA 12 (0.75) kept Peak 27 (1.39, 4.31, 53.06 ppm): 13 chemical-shift based assignments, quality = 0.821, support = 2.0, residual support = 12.3: * O T QB ALA 12 - HA ALA 12 2.13 +/- 0.02 99.997% * 99.1918% (0.82 10.00 2.00 12.33) = 100.000% kept HG3 LYS+ 33 - HA ALA 12 16.95 +/- 3.10 0.001% * 0.0992% (0.82 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA ALA 12 16.96 +/- 2.39 0.001% * 0.0940% (0.78 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA ALA 12 18.77 +/- 2.23 0.000% * 0.0876% (0.72 1.00 0.02 0.02) = 0.000% HB VAL 42 - HA ALA 12 20.40 +/- 1.83 0.000% * 0.0940% (0.78 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA ALA 12 20.17 +/- 2.39 0.000% * 0.0470% (0.39 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA ALA 12 23.22 +/- 2.11 0.000% * 0.0761% (0.63 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA ALA 12 26.93 +/- 2.62 0.000% * 0.0292% (0.24 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA ALA 12 31.98 +/- 3.18 0.000% * 0.0840% (0.69 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA ALA 12 29.73 +/- 3.36 0.000% * 0.0431% (0.36 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ALA 12 31.00 +/- 1.96 0.000% * 0.0636% (0.53 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ALA 12 33.23 +/- 2.03 0.000% * 0.0761% (0.63 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA ALA 12 29.31 +/- 2.32 0.000% * 0.0142% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 3.25 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 = 0.821, support = 2.0, residual support = 12.3: * O T HA ALA 12 - QB ALA 12 2.13 +/- 0.02 97.369% * 99.5569% (0.82 10.00 2.00 12.33) = 99.999% kept HA MET 11 - QB ALA 12 4.01 +/- 0.29 2.418% * 0.0286% (0.24 1.00 0.02 12.13) = 0.001% HA GLU- 14 - QB ALA 12 6.13 +/- 0.63 0.213% * 0.1086% (0.89 1.00 0.02 0.02) = 0.000% HA LEU 104 - QB ALA 12 25.67 +/- 1.52 0.000% * 0.1086% (0.89 1.00 0.02 0.02) = 0.000% HA ASP- 44 - QB ALA 12 20.99 +/- 1.24 0.000% * 0.0256% (0.21 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QB ALA 12 28.50 +/- 1.77 0.000% * 0.1029% (0.85 1.00 0.02 0.02) = 0.000% HB THR 77 - QB ALA 12 26.46 +/- 1.78 0.000% * 0.0201% (0.17 1.00 0.02 0.02) = 0.000% HA TRP 87 - QB ALA 12 28.84 +/- 1.55 0.000% * 0.0286% (0.24 1.00 0.02 0.02) = 0.000% HA SER 85 - QB ALA 12 29.75 +/- 1.79 0.000% * 0.0201% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 29 (1.39, 1.39, 19.22 ppm): 1 diagonal assignment: * QB ALA 12 - QB ALA 12 (0.89) kept Peak 30 (4.41, 4.41, 58.75 ppm): 3 diagonal assignments: * HA SER 13 - HA SER 13 (1.00) kept HA THR 46 - HA THR 46 (0.39) kept HA SER 37 - HA SER 37 (0.30) kept Peak 31 (3.86, 4.41, 58.75 ppm): 24 chemical-shift based assignments, quality = 0.926, support = 1.99, residual support = 10.1: * O T QB SER 13 - HA SER 13 2.47 +/- 0.13 74.555% * 64.1257% (1.00 10.00 1.93 7.37) = 85.130% kept O T HB3 SER 37 - HA SER 37 2.98 +/- 0.13 24.899% * 33.5377% (0.51 10.00 2.31 25.42) = 14.869% kept HB THR 39 - HA SER 37 5.83 +/- 0.22 0.452% * 0.0354% (0.53 1.00 0.02 3.57) = 0.000% T HB3 SER 37 - HA SER 13 14.82 +/- 2.53 0.003% * 0.6276% (0.95 10.00 0.02 0.02) = 0.000% T QB SER 13 - HA SER 37 14.92 +/- 3.12 0.004% * 0.3545% (0.53 10.00 0.02 0.02) = 0.000% HA ILE 89 - HA THR 46 9.32 +/- 0.64 0.029% * 0.0380% (0.57 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HA THR 46 8.79 +/- 0.55 0.040% * 0.0137% (0.21 1.00 0.02 0.02) = 0.000% HB THR 39 - HA SER 13 15.42 +/- 2.03 0.002% * 0.0662% (1.00 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA SER 37 10.90 +/- 0.28 0.010% * 0.0099% (0.15 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HA THR 46 14.64 +/- 0.41 0.002% * 0.0348% (0.52 1.00 0.02 0.02) = 0.000% T QB SER 13 - HA THR 46 22.96 +/- 1.34 0.000% * 0.4015% (0.61 10.00 0.02 0.02) = 0.000% HA GLN 30 - HA SER 13 15.30 +/- 2.67 0.002% * 0.0184% (0.28 1.00 0.02 0.02) = 0.000% HB THR 118 - HA THR 46 14.59 +/- 0.49 0.002% * 0.0244% (0.37 1.00 0.02 0.02) = 0.000% T HB3 SER 37 - HA THR 46 23.99 +/- 0.58 0.000% * 0.3798% (0.57 10.00 0.02 0.02) = 0.000% HB THR 39 - HA THR 46 21.25 +/- 0.50 0.000% * 0.0401% (0.60 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA THR 46 18.47 +/- 0.55 0.000% * 0.0112% (0.17 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HA SER 37 24.74 +/- 0.48 0.000% * 0.0308% (0.46 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HA SER 13 28.09 +/- 2.24 0.000% * 0.0576% (0.87 1.00 0.02 0.02) = 0.000% HB THR 118 - HA SER 37 23.68 +/- 0.45 0.000% * 0.0215% (0.32 1.00 0.02 0.02) = 0.000% HB THR 118 - HA SER 13 26.93 +/- 0.66 0.000% * 0.0402% (0.61 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA SER 37 28.55 +/- 0.72 0.000% * 0.0335% (0.51 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA SER 13 31.96 +/- 1.58 0.000% * 0.0628% (0.95 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HA SER 13 32.66 +/- 1.48 0.000% * 0.0226% (0.34 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HA SER 37 34.76 +/- 0.55 0.000% * 0.0121% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 32 (4.41, 3.86, 64.22 ppm): 22 chemical-shift based assignments, quality = 0.927, support = 1.99, residual support = 10.2: * O T HA SER 13 - QB SER 13 2.47 +/- 0.13 74.330% * 63.0953% (1.00 10.00 1.93 7.37) = 84.537% kept O T HA SER 37 - HB3 SER 37 2.98 +/- 0.13 24.831% * 34.5448% (0.53 10.00 2.31 25.42) = 15.462% kept HA GLU- 15 - QB SER 13 6.53 +/- 1.06 0.401% * 0.0653% (1.00 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB3 SER 37 6.28 +/- 0.42 0.305% * 0.0136% (0.21 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB3 SER 37 8.09 +/- 0.21 0.062% * 0.0577% (0.88 1.00 0.02 0.02) = 0.000% T HA SER 13 - HB3 SER 37 14.82 +/- 2.53 0.003% * 0.6102% (0.93 10.00 0.02 0.02) = 0.000% HA GLU- 15 - HB3 SER 37 11.36 +/- 2.16 0.022% * 0.0610% (0.93 1.00 0.02 0.02) = 0.000% T HA SER 37 - QB SER 13 14.92 +/- 3.12 0.004% * 0.3696% (0.57 10.00 0.02 0.02) = 0.000% HA GLN 17 - QB SER 13 10.18 +/- 1.12 0.020% * 0.0370% (0.57 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB3 SER 37 10.01 +/- 0.33 0.017% * 0.0083% (0.13 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB3 SER 37 15.32 +/- 1.44 0.002% * 0.0345% (0.53 1.00 0.02 0.02) = 0.000% T HA THR 46 - QB SER 13 22.96 +/- 1.34 0.000% * 0.4223% (0.65 10.00 0.02 0.02) = 0.000% HA LEU 40 - QB SER 13 17.55 +/- 2.10 0.001% * 0.0618% (0.95 1.00 0.02 0.02) = 0.000% T HA THR 46 - HB3 SER 37 23.99 +/- 0.58 0.000% * 0.3947% (0.60 10.00 0.02 0.02) = 0.000% HA PRO 58 - QB SER 13 19.15 +/- 1.39 0.000% * 0.0651% (1.00 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB3 SER 37 16.62 +/- 0.80 0.001% * 0.0208% (0.32 1.00 0.02 0.02) = 0.000% HA ASN 35 - QB SER 13 18.48 +/- 2.84 0.001% * 0.0145% (0.22 1.00 0.02 0.02) = 0.000% HA LEU 123 - QB SER 13 19.31 +/- 1.85 0.000% * 0.0223% (0.34 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB3 SER 37 23.35 +/- 0.85 0.000% * 0.0609% (0.93 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - QB SER 13 19.90 +/- 2.13 0.000% * 0.0088% (0.14 1.00 0.02 0.02) = 0.000% HA ILE 56 - QB SER 13 23.15 +/- 1.08 0.000% * 0.0163% (0.25 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB3 SER 37 25.28 +/- 1.09 0.000% * 0.0152% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 33 (3.86, 3.86, 64.22 ppm): 2 diagonal assignments: * QB SER 13 - QB SER 13 (1.00) kept HB3 SER 37 - HB3 SER 37 (0.88) kept Peak 34 (4.31, 4.31, 56.62 ppm): 2 diagonal assignments: * HA GLU- 14 - HA GLU- 14 (1.00) kept HA MET 11 - HA MET 11 (0.16) kept Peak 35 (2.08, 4.31, 56.62 ppm): 16 chemical-shift based assignments, quality = 0.951, support = 3.04, residual support = 47.7: * O T HB2 GLU- 14 - HA GLU- 14 2.76 +/- 0.19 81.465% * 70.8449% (1.00 10.00 2.96 48.00) = 91.884% kept O T HG2 MET 11 - HA MET 11 3.75 +/- 0.55 18.375% * 27.7398% (0.39 10.00 4.00 44.88) = 8.115% kept T HG2 MET 11 - HA GLU- 14 10.32 +/- 1.39 0.072% * 0.7069% (1.00 10.00 0.02 0.02) = 0.001% T HB2 GLU- 14 - HA MET 11 10.55 +/- 1.32 0.044% * 0.2780% (0.39 10.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA GLU- 14 12.62 +/- 3.58 0.035% * 0.0219% (0.31 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA MET 11 17.02 +/- 3.80 0.004% * 0.0086% (0.12 1.00 0.02 0.02) = 0.000% QB GLN 32 - HA GLU- 14 16.21 +/- 2.16 0.003% * 0.0109% (0.15 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - HA GLU- 14 22.18 +/- 1.10 0.000% * 0.0702% (0.99 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HA GLU- 14 25.40 +/- 1.15 0.000% * 0.1093% (0.15 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA GLU- 14 23.14 +/- 1.55 0.000% * 0.0266% (0.38 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - HA GLU- 14 28.65 +/- 2.04 0.000% * 0.0702% (0.99 1.00 0.02 0.02) = 0.000% QB GLN 32 - HA MET 11 21.31 +/- 3.26 0.001% * 0.0043% (0.06 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - HA MET 11 29.58 +/- 3.23 0.000% * 0.0276% (0.39 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HA MET 11 33.35 +/- 2.64 0.000% * 0.0429% (0.06 10.00 0.02 0.02) = 0.000% HG3 PRO 52 - HA MET 11 37.15 +/- 3.95 0.000% * 0.0276% (0.39 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA MET 11 31.80 +/- 3.36 0.000% * 0.0104% (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 36 (2.27, 4.31, 56.62 ppm): 18 chemical-shift based assignments, quality = 0.872, support = 3.57, residual support = 46.8: * O T QG GLU- 14 - HA GLU- 14 2.32 +/- 0.45 52.053% * 45.0668% (1.00 10.00 3.62 48.00) = 82.056% kept O T QB MET 11 - HA MET 11 2.32 +/- 0.15 46.856% * 10.0127% (0.22 10.00 3.37 44.88) = 16.411% kept T QG GLU- 15 - HA GLU- 14 4.94 +/- 0.79 1.007% * 43.4925% (0.97 10.00 2.74 1.72) = 1.532% kept T QB MET 11 - HA GLU- 14 9.20 +/- 1.09 0.059% * 0.2551% (0.57 10.00 0.02 0.02) = 0.001% T QG GLU- 14 - HA MET 11 10.28 +/- 1.13 0.009% * 0.1769% (0.39 10.00 0.02 0.02) = 0.000% T QG GLU- 15 - HA MET 11 11.12 +/- 1.49 0.007% * 0.1707% (0.38 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA GLU- 14 11.87 +/- 1.38 0.007% * 0.0447% (0.99 1.00 0.02 0.02) = 0.000% T HB2 ASP- 44 - HA GLU- 14 16.62 +/- 1.35 0.001% * 0.4497% (1.00 10.00 0.02 0.02) = 0.000% T HB2 ASP- 44 - HA MET 11 25.34 +/- 2.81 0.000% * 0.1765% (0.39 10.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA GLU- 14 16.35 +/- 2.12 0.001% * 0.0139% (0.31 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA MET 11 20.28 +/- 2.46 0.000% * 0.0175% (0.39 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA GLU- 14 21.15 +/- 1.59 0.000% * 0.0310% (0.69 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA GLU- 14 27.45 +/- 1.49 0.000% * 0.0435% (0.97 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA MET 11 22.83 +/- 3.84 0.000% * 0.0055% (0.12 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA MET 11 28.09 +/- 3.11 0.000% * 0.0121% (0.27 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA GLU- 14 29.49 +/- 1.71 0.000% * 0.0100% (0.22 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA MET 11 35.18 +/- 2.92 0.000% * 0.0171% (0.38 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA MET 11 38.10 +/- 3.51 0.000% * 0.0039% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 38 (4.31, 2.08, 30.50 ppm): 30 chemical-shift based assignments, quality = 0.969, support = 2.98, residual support = 47.8: * O T HA GLU- 14 - HB2 GLU- 14 2.76 +/- 0.19 77.702% * 81.8064% (1.00 10.00 2.96 48.00) = 96.335% kept O T HA MET 11 - HG2 MET 11 3.75 +/- 0.55 17.830% * 12.5943% (0.15 10.00 4.00 44.88) = 3.403% kept HA ALA 12 - HG2 MET 11 4.96 +/- 0.82 4.003% * 4.3038% (0.37 1.00 2.87 12.13) = 0.261% HA ALA 12 - HB2 GLU- 14 7.51 +/- 1.03 0.346% * 0.0802% (0.98 1.00 0.02 0.02) = 0.000% T HA GLU- 14 - HG2 MET 11 10.32 +/- 1.39 0.069% * 0.3063% (0.37 10.00 0.02 0.02) = 0.000% T HA MET 11 - HB2 GLU- 14 10.55 +/- 1.32 0.042% * 0.3363% (0.41 10.00 0.02 0.02) = 0.000% HA ASP- 44 - HB2 GLU- 14 19.13 +/- 2.09 0.001% * 0.0307% (0.38 1.00 0.02 0.02) = 0.000% T HA GLU- 14 - HB2 ARG+ 54 25.40 +/- 1.15 0.000% * 0.1203% (0.15 10.00 0.02 0.02) = 0.000% HA ASP- 44 - HB2 ARG+ 54 15.38 +/- 0.90 0.003% * 0.0045% (0.06 1.00 0.02 0.02) = 0.000% HA LEU 104 - HB2 GLU- 14 26.08 +/- 1.85 0.000% * 0.0655% (0.80 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB2 GLU- 14 27.89 +/- 2.33 0.000% * 0.0811% (0.99 1.00 0.02 0.02) = 0.000% HB THR 77 - HB2 ARG+ 54 16.66 +/- 0.69 0.002% * 0.0037% (0.05 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 GLU- 14 24.04 +/- 2.01 0.000% * 0.0182% (0.22 1.00 0.02 0.02) = 0.000% HB THR 77 - HB2 GLU- 14 25.45 +/- 2.25 0.000% * 0.0252% (0.31 1.00 0.02 0.02) = 0.000% HA SER 85 - HB2 GLU- 14 29.31 +/- 2.34 0.000% * 0.0252% (0.31 1.00 0.02 0.02) = 0.000% T HA MET 11 - HB2 ARG+ 54 33.35 +/- 2.64 0.000% * 0.0495% (0.06 10.00 0.02 0.02) = 0.000% HA ASP- 86 - HB2 ARG+ 54 26.17 +/- 0.64 0.000% * 0.0119% (0.15 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HG2 MET 11 27.89 +/- 2.69 0.000% * 0.0115% (0.14 1.00 0.02 0.02) = 0.000% HA LEU 104 - HB2 ARG+ 54 26.54 +/- 0.61 0.000% * 0.0096% (0.12 1.00 0.02 0.02) = 0.000% HA LEU 104 - HG2 MET 11 32.71 +/- 2.93 0.000% * 0.0245% (0.30 1.00 0.02 0.02) = 0.000% HA TRP 87 - HB2 GLU- 14 28.32 +/- 2.31 0.000% * 0.0111% (0.14 1.00 0.02 0.02) = 0.000% HA SER 85 - HB2 ARG+ 54 23.62 +/- 0.75 0.000% * 0.0037% (0.05 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB2 ARG+ 54 30.74 +/- 1.85 0.000% * 0.0118% (0.14 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HG2 MET 11 37.08 +/- 3.42 0.000% * 0.0304% (0.37 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 ARG+ 54 25.77 +/- 0.72 0.000% * 0.0027% (0.03 1.00 0.02 0.02) = 0.000% HA TRP 87 - HB2 ARG+ 54 23.82 +/- 0.62 0.000% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% HA ILE 103 - HG2 MET 11 31.45 +/- 2.94 0.000% * 0.0068% (0.08 1.00 0.02 0.02) = 0.000% HB THR 77 - HG2 MET 11 34.74 +/- 3.06 0.000% * 0.0095% (0.12 1.00 0.02 0.02) = 0.000% HA SER 85 - HG2 MET 11 38.64 +/- 3.31 0.000% * 0.0095% (0.12 1.00 0.02 0.02) = 0.000% HA TRP 87 - HG2 MET 11 37.39 +/- 3.23 0.000% * 0.0041% (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 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 = 0.836, support = 3.28, residual support = 45.5: * O T QG GLU- 14 - HB2 GLU- 14 2.40 +/- 0.15 42.575% * 45.4322% (1.00 10.00 3.33 48.00) = 75.309% kept O T QB MET 11 - HG2 MET 11 2.29 +/- 0.14 54.947% * 9.6322% (0.21 10.00 3.31 44.88) = 20.606% kept T QG GLU- 15 - HB2 GLU- 14 5.22 +/- 1.05 2.393% * 43.8452% (0.97 10.00 2.26 1.72) = 4.085% kept T QG GLU- 15 - HG2 MET 11 11.09 +/- 1.90 0.044% * 0.1642% (0.36 10.00 0.02 0.02) = 0.000% T QB MET 11 - HB2 GLU- 14 9.61 +/- 1.27 0.016% * 0.2572% (0.57 10.00 0.02 0.02) = 0.000% T QG GLU- 14 - HG2 MET 11 10.43 +/- 1.41 0.012% * 0.1701% (0.37 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 GLU- 14 12.11 +/- 1.85 0.006% * 0.0450% (0.99 1.00 0.02 0.02) = 0.000% T HG12 ILE 119 - HB2 ARG+ 54 15.60 +/- 0.71 0.001% * 0.0459% (0.10 10.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 GLU- 14 16.64 +/- 2.06 0.001% * 0.0453% (1.00 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 GLU- 14 14.64 +/- 2.31 0.001% * 0.0140% (0.31 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 ARG+ 54 14.74 +/- 1.01 0.001% * 0.0067% (0.15 1.00 0.02 0.02) = 0.000% T QG GLU- 14 - HB2 ARG+ 54 22.69 +/- 1.55 0.000% * 0.0668% (0.15 10.00 0.02 0.02) = 0.000% T QG GLU- 15 - HB2 ARG+ 54 22.86 +/- 1.30 0.000% * 0.0645% (0.14 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HG2 MET 11 20.39 +/- 2.64 0.000% * 0.0169% (0.37 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB2 ARG+ 54 13.13 +/- 1.56 0.002% * 0.0015% (0.03 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 GLU- 14 21.96 +/- 1.83 0.000% * 0.0312% (0.69 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB2 ARG+ 54 17.46 +/- 1.11 0.000% * 0.0064% (0.14 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 ARG+ 54 17.85 +/- 1.23 0.000% * 0.0066% (0.15 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HG2 MET 11 23.09 +/- 3.89 0.000% * 0.0053% (0.12 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB2 GLU- 14 27.10 +/- 1.99 0.000% * 0.0438% (0.97 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HG2 MET 11 25.49 +/- 2.67 0.000% * 0.0170% (0.37 1.00 0.02 0.02) = 0.000% T QB MET 11 - HB2 ARG+ 54 29.88 +/- 2.27 0.000% * 0.0378% (0.08 10.00 0.02 0.02) = 0.000% HG12 ILE 119 - HG2 MET 11 28.15 +/- 3.02 0.000% * 0.0117% (0.26 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB2 GLU- 14 29.61 +/- 2.51 0.000% * 0.0101% (0.22 1.00 0.02 0.02) = 0.000% QG GLN 90 - HG2 MET 11 35.34 +/- 2.68 0.000% * 0.0164% (0.36 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 ARG+ 54 28.97 +/- 1.45 0.000% * 0.0021% (0.05 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HG2 MET 11 38.29 +/- 3.18 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 = 0.907, support = 3.58, residual support = 47.0: * O T HA GLU- 14 - QG GLU- 14 2.32 +/- 0.45 51.386% * 49.0011% (1.00 10.00 3.62 48.00) = 87.985% kept O T HA MET 11 - QB MET 11 2.32 +/- 0.15 46.114% * 6.5375% (0.13 10.00 3.37 44.88) = 10.534% kept T HA GLU- 14 - QG GLU- 15 4.94 +/- 0.79 0.982% * 43.1135% (0.88 10.00 2.74 1.72) = 1.480% kept HA ALA 12 - QB MET 11 4.26 +/- 0.34 1.350% * 0.0156% (0.32 1.00 0.02 12.13) = 0.001% T HA GLU- 14 - QB MET 11 9.20 +/- 1.09 0.057% * 0.1590% (0.32 10.00 0.02 0.02) = 0.000% HA ALA 12 - QG GLU- 14 7.41 +/- 0.77 0.055% * 0.0480% (0.98 1.00 0.02 0.02) = 0.000% T HA MET 11 - QG GLU- 14 10.28 +/- 1.13 0.009% * 0.2014% (0.41 10.00 0.02 0.02) = 0.000% HA ALA 12 - QG GLU- 15 8.78 +/- 1.42 0.038% * 0.0423% (0.86 1.00 0.02 0.02) = 0.000% T HA MET 11 - QG GLU- 15 11.12 +/- 1.49 0.007% * 0.1772% (0.36 10.00 0.02 0.02) = 0.000% T HA ASP- 44 - QG GLU- 15 15.34 +/- 1.46 0.001% * 0.1618% (0.33 10.00 0.02 0.02) = 0.000% T HA ASP- 44 - QG GLU- 14 16.56 +/- 1.37 0.000% * 0.1839% (0.38 10.00 0.02 0.02) = 0.000% HA LEU 104 - QG GLU- 15 19.68 +/- 1.62 0.000% * 0.0345% (0.70 1.00 0.02 0.02) = 0.000% T HA ASP- 44 - QB MET 11 24.99 +/- 2.68 0.000% * 0.0597% (0.12 10.00 0.02 0.02) = 0.000% HA LEU 104 - QG GLU- 14 23.35 +/- 1.26 0.000% * 0.0392% (0.80 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QG GLU- 14 24.44 +/- 1.69 0.000% * 0.0486% (0.99 1.00 0.02 0.02) = 0.000% HA ILE 103 - QG GLU- 15 18.32 +/- 1.84 0.000% * 0.0096% (0.20 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QG GLU- 15 24.16 +/- 2.03 0.000% * 0.0427% (0.87 1.00 0.02 0.02) = 0.000% HB THR 77 - QG GLU- 14 21.92 +/- 1.63 0.000% * 0.0151% (0.31 1.00 0.02 0.02) = 0.000% HA ILE 103 - QG GLU- 14 21.47 +/- 1.49 0.000% * 0.0109% (0.22 1.00 0.02 0.02) = 0.000% HB THR 77 - QG GLU- 15 22.59 +/- 1.38 0.000% * 0.0133% (0.27 1.00 0.02 0.02) = 0.000% HA SER 85 - QG GLU- 14 25.55 +/- 1.67 0.000% * 0.0151% (0.31 1.00 0.02 0.02) = 0.000% HA SER 85 - QG GLU- 15 25.70 +/- 1.77 0.000% * 0.0133% (0.27 1.00 0.02 0.02) = 0.000% HA TRP 87 - QG GLU- 14 24.84 +/- 1.65 0.000% * 0.0066% (0.14 1.00 0.02 0.02) = 0.000% HA TRP 87 - QG GLU- 15 23.97 +/- 1.98 0.000% * 0.0058% (0.12 1.00 0.02 0.02) = 0.000% HA LEU 104 - QB MET 11 29.23 +/- 2.77 0.000% * 0.0127% (0.26 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QB MET 11 33.27 +/- 3.23 0.000% * 0.0158% (0.32 1.00 0.02 0.02) = 0.000% HB THR 77 - QB MET 11 31.17 +/- 2.91 0.000% * 0.0049% (0.10 1.00 0.02 0.02) = 0.000% HA ILE 103 - QB MET 11 28.15 +/- 2.74 0.000% * 0.0035% (0.07 1.00 0.02 0.02) = 0.000% HA SER 85 - QB MET 11 34.66 +/- 3.15 0.000% * 0.0049% (0.10 1.00 0.02 0.02) = 0.000% HA TRP 87 - QB MET 11 33.52 +/- 3.07 0.000% * 0.0022% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 44 (2.27, 2.27, 36.31 ppm): 3 diagonal assignments: * QG GLU- 14 - QG GLU- 14 (1.00) kept QG GLU- 15 - QG GLU- 15 (0.85) kept QB MET 11 - QB MET 11 (0.18) kept Peak 45 (1.92, 2.27, 36.31 ppm): 18 chemical-shift based assignments, quality = 0.865, support = 3.29, residual support = 45.9: * O T HB3 GLU- 14 - QG GLU- 14 2.37 +/- 0.15 54.280% * 45.1588% (1.00 10.00 3.33 48.00) = 77.799% kept O T HG3 MET 11 - QB MET 11 2.47 +/- 0.13 43.067% * 13.8631% (0.31 10.00 3.31 44.88) = 18.950% kept T HB3 GLU- 14 - QG GLU- 15 5.03 +/- 0.97 2.578% * 39.7329% (0.88 10.00 2.14 1.72) = 3.251% kept T HG3 MET 11 - QG GLU- 15 11.32 +/- 1.86 0.032% * 0.3759% (0.83 10.00 0.02 0.02) = 0.000% T HB3 GLU- 14 - QB MET 11 9.52 +/- 1.57 0.025% * 0.1466% (0.32 10.00 0.02 0.02) = 0.000% T HG3 MET 11 - QG GLU- 14 10.69 +/- 1.06 0.008% * 0.4272% (0.95 10.00 0.02 0.02) = 0.000% HB2 LEU 40 - QG GLU- 15 11.11 +/- 1.74 0.008% * 0.0193% (0.43 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - QG GLU- 14 15.30 +/- 1.34 0.001% * 0.0220% (0.49 1.00 0.02 0.02) = 0.000% HB3 MET 96 - QG GLU- 15 17.21 +/- 1.68 0.000% * 0.0345% (0.76 1.00 0.02 0.02) = 0.000% HB3 MET 96 - QG GLU- 14 19.08 +/- 1.45 0.000% * 0.0392% (0.87 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG GLU- 15 17.67 +/- 0.90 0.000% * 0.0110% (0.24 1.00 0.02 0.02) = 0.000% T HB2 MET 92 - QG GLU- 14 24.33 +/- 1.52 0.000% * 0.0697% (0.15 10.00 0.02 0.02) = 0.000% T HB2 MET 92 - QG GLU- 15 23.86 +/- 1.36 0.000% * 0.0613% (0.14 10.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG GLU- 14 18.94 +/- 1.16 0.000% * 0.0126% (0.28 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - QB MET 11 20.41 +/- 2.55 0.000% * 0.0071% (0.16 1.00 0.02 0.02) = 0.000% HB3 MET 96 - QB MET 11 27.17 +/- 2.74 0.000% * 0.0127% (0.28 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QB MET 11 24.78 +/- 2.92 0.000% * 0.0041% (0.09 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QB MET 11 32.85 +/- 3.03 0.000% * 0.0023% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 50 (4.41, 4.41, 56.54 ppm): 3 diagonal assignments: * HA GLU- 15 - HA GLU- 15 (1.00) kept HA LEU 40 - HA LEU 40 (0.76) kept HA ASN 35 - HA ASN 35 (0.04) kept Peak 51 (2.27, 4.41, 56.54 ppm): 27 chemical-shift based assignments, quality = 0.997, support = 2.19, residual support = 9.53: * O T QG GLU- 15 - HA GLU- 15 2.59 +/- 0.52 91.457% * 49.8424% (1.00 10.00 2.14 10.21) = 91.935% kept T QG GLU- 14 - HA GLU- 15 4.42 +/- 0.55 8.313% * 48.1014% (0.97 10.00 2.80 1.72) = 8.065% kept T QB MET 11 - HA GLU- 15 11.70 +/- 1.38 0.018% * 0.3619% (0.73 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA GLU- 15 8.41 +/- 1.00 0.117% * 0.0460% (0.92 1.00 0.02 0.02) = 0.000% T QG GLU- 15 - HA LEU 40 12.10 +/- 2.03 0.013% * 0.4031% (0.81 10.00 0.02 0.02) = 0.000% T QG GLU- 14 - HA LEU 40 16.00 +/- 1.69 0.003% * 0.3890% (0.78 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA LEU 40 11.00 +/- 0.46 0.024% * 0.0372% (0.75 1.00 0.02 0.02) = 0.000% T QG GLU- 15 - HA ASN 35 13.73 +/- 2.43 0.007% * 0.0924% (0.19 10.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA GLU- 15 13.63 +/- 0.67 0.006% * 0.0489% (0.98 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA LEU 40 13.54 +/- 0.48 0.007% * 0.0395% (0.79 1.00 0.02 0.02) = 0.000% T QG GLU- 14 - HA ASN 35 16.73 +/- 2.16 0.003% * 0.0892% (0.18 10.00 0.02 0.02) = 0.000% T QB MET 11 - HA LEU 40 21.50 +/- 2.78 0.001% * 0.2927% (0.59 10.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA LEU 40 14.62 +/- 0.82 0.004% * 0.0212% (0.43 1.00 0.02 0.02) = 0.000% T QB MET 11 - HA ASN 35 22.12 +/- 3.47 0.001% * 0.0671% (0.13 10.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA GLU- 15 14.84 +/- 1.86 0.005% * 0.0099% (0.20 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA GLU- 15 17.74 +/- 1.40 0.001% * 0.0262% (0.53 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA ASN 35 15.17 +/- 0.43 0.004% * 0.0085% (0.17 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA LEU 40 16.11 +/- 0.36 0.003% * 0.0080% (0.16 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA ASN 35 12.81 +/- 0.29 0.010% * 0.0018% (0.04 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA ASN 35 17.28 +/- 0.44 0.002% * 0.0091% (0.18 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA LEU 40 23.06 +/- 0.89 0.000% * 0.0350% (0.70 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA GLU- 15 25.36 +/- 1.13 0.000% * 0.0432% (0.87 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA ASN 35 21.23 +/- 0.78 0.000% * 0.0049% (0.10 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA ASN 35 24.38 +/- 1.04 0.000% * 0.0080% (0.16 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA LEU 40 24.63 +/- 0.71 0.000% * 0.0055% (0.11 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA GLU- 15 26.97 +/- 0.89 0.000% * 0.0067% (0.14 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA ASN 35 28.06 +/- 1.09 0.000% * 0.0013% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 52 (2.01, 4.41, 56.54 ppm): 36 chemical-shift based assignments, quality = 1.0, support = 3.13, residual support = 10.2: * O T QB GLU- 15 - HA GLU- 15 2.40 +/- 0.15 97.595% * 95.2027% (1.00 10.00 3.13 10.21) = 99.995% kept T HB2 GLN 17 - HA GLU- 15 6.14 +/- 0.25 0.382% * 0.9520% (1.00 10.00 0.02 0.70) = 0.004% T HB3 PRO 68 - HA GLU- 15 9.69 +/- 2.80 0.101% * 0.7623% (0.80 10.00 0.02 0.02) = 0.001% HB ILE 19 - HA GLU- 15 6.96 +/- 0.68 0.222% * 0.0539% (0.57 1.00 0.02 0.02) = 0.000% T QB GLU- 15 - HA LEU 40 12.33 +/- 1.55 0.008% * 0.7699% (0.81 10.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA ASN 35 5.57 +/- 1.09 1.315% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA LEU 40 6.91 +/- 0.82 0.236% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% T HB3 PRO 68 - HA LEU 40 12.63 +/- 1.07 0.006% * 0.6165% (0.65 10.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA GLU- 15 11.08 +/- 1.77 0.019% * 0.0463% (0.49 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA GLU- 15 10.77 +/- 1.69 0.021% * 0.0391% (0.41 1.00 0.02 0.02) = 0.000% T HB2 GLN 17 - HA LEU 40 16.76 +/- 0.83 0.001% * 0.7699% (0.81 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA GLU- 15 10.19 +/- 1.67 0.037% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA LEU 40 12.45 +/- 1.54 0.007% * 0.0375% (0.39 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA LEU 40 12.86 +/- 0.31 0.004% * 0.0436% (0.46 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA LEU 40 11.28 +/- 0.51 0.010% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA LEU 40 13.69 +/- 0.36 0.003% * 0.0317% (0.33 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA ASN 35 14.13 +/- 2.10 0.004% * 0.0177% (0.19 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HA LEU 40 16.42 +/- 0.77 0.001% * 0.0498% (0.52 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA ASN 35 10.67 +/- 0.41 0.014% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA ASN 35 12.40 +/- 0.35 0.006% * 0.0073% (0.08 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA GLU- 15 19.81 +/- 1.56 0.000% * 0.0901% (0.95 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA ASN 35 14.53 +/- 0.41 0.002% * 0.0100% (0.10 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA LEU 40 15.49 +/- 0.52 0.001% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA LEU 40 21.00 +/- 0.60 0.000% * 0.0728% (0.76 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA LEU 40 21.75 +/- 0.34 0.000% * 0.0763% (0.80 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA ASN 35 17.70 +/- 0.70 0.001% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HA GLU- 15 22.06 +/- 0.85 0.000% * 0.0616% (0.65 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA ASN 35 17.61 +/- 0.84 0.001% * 0.0141% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA GLU- 15 19.53 +/- 2.12 0.000% * 0.0212% (0.22 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA GLU- 15 19.24 +/- 0.80 0.000% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA ASN 35 19.96 +/- 1.06 0.000% * 0.0177% (0.19 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA ASN 35 17.89 +/- 1.30 0.001% * 0.0086% (0.09 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA GLU- 15 26.50 +/- 0.74 0.000% * 0.0944% (0.99 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HA ASN 35 21.62 +/- 0.81 0.000% * 0.0114% (0.12 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA ASN 35 27.51 +/- 0.44 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA ASN 35 22.30 +/- 0.56 0.000% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 53 (4.41, 2.27, 36.40 ppm): 33 chemical-shift based assignments, quality = 0.988, support = 2.18, residual support = 9.59: * O T HA GLU- 15 - QG GLU- 15 2.59 +/- 0.52 86.867% * 49.2341% (1.00 10.00 2.14 10.21) = 92.710% kept T HA GLU- 15 - QG GLU- 14 4.42 +/- 0.55 7.353% * 43.3186% (0.88 10.00 2.80 1.72) = 6.905% kept HA SER 13 - QG GLU- 14 5.21 +/- 0.63 3.107% * 5.6815% (0.88 1.00 2.62 6.65) = 0.383% HA SER 13 - QG GLU- 15 6.33 +/- 1.03 1.483% * 0.0492% (1.00 1.00 0.02 0.02) = 0.002% HA GLN 17 - QG GLU- 15 6.94 +/- 0.57 0.395% * 0.0279% (0.57 1.00 0.02 0.70) = 0.000% HA SER 13 - QB MET 11 6.42 +/- 0.71 0.521% * 0.0119% (0.24 1.00 0.02 0.02) = 0.000% T HA LEU 40 - QG GLU- 15 12.10 +/- 2.03 0.012% * 0.4657% (0.95 10.00 0.02 0.02) = 0.000% HA GLN 17 - QG GLU- 14 7.97 +/- 0.82 0.169% * 0.0245% (0.50 1.00 0.02 0.02) = 0.000% T HA GLU- 15 - QB MET 11 11.70 +/- 1.38 0.016% * 0.1187% (0.24 10.00 0.02 0.02) = 0.000% T HA LEU 40 - QG GLU- 14 16.00 +/- 1.69 0.003% * 0.4098% (0.83 10.00 0.02 0.02) = 0.000% HA SER 37 - QG GLU- 15 11.22 +/- 2.29 0.032% * 0.0279% (0.57 1.00 0.02 0.02) = 0.000% T HA ASN 35 - QG GLU- 15 13.73 +/- 2.43 0.006% * 0.1096% (0.22 10.00 0.02 0.02) = 0.000% T HA ASN 35 - QG GLU- 14 16.73 +/- 2.16 0.002% * 0.0964% (0.20 10.00 0.02 0.02) = 0.000% HA SER 37 - QG GLU- 14 14.45 +/- 2.26 0.007% * 0.0245% (0.50 1.00 0.02 0.02) = 0.000% HA PRO 58 - QG GLU- 15 15.85 +/- 0.89 0.003% * 0.0491% (1.00 1.00 0.02 0.02) = 0.000% HA LEU 123 - QG GLU- 15 14.70 +/- 1.50 0.005% * 0.0168% (0.34 1.00 0.02 0.02) = 0.000% HA PRO 58 - QG GLU- 14 17.03 +/- 1.14 0.002% * 0.0432% (0.88 1.00 0.02 0.02) = 0.000% T HA LEU 40 - QB MET 11 21.50 +/- 2.78 0.000% * 0.1123% (0.23 10.00 0.02 0.02) = 0.000% HA GLN 17 - QB MET 11 14.83 +/- 2.09 0.005% * 0.0067% (0.14 1.00 0.02 0.02) = 0.000% HA THR 46 - QG GLU- 14 18.86 +/- 1.60 0.001% * 0.0280% (0.57 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - QG GLU- 15 14.42 +/- 1.91 0.004% * 0.0067% (0.14 1.00 0.02 0.02) = 0.000% HA THR 46 - QG GLU- 15 19.01 +/- 1.14 0.001% * 0.0318% (0.65 1.00 0.02 0.02) = 0.000% HA SER 37 - QB MET 11 17.91 +/- 3.66 0.003% * 0.0067% (0.14 1.00 0.02 0.02) = 0.000% T HA ASN 35 - QB MET 11 22.12 +/- 3.47 0.001% * 0.0264% (0.05 10.00 0.02 0.02) = 0.000% HA LEU 123 - QG GLU- 14 19.05 +/- 1.08 0.001% * 0.0148% (0.30 1.00 0.02 0.02) = 0.000% HA ILE 56 - QG GLU- 15 19.21 +/- 1.08 0.001% * 0.0123% (0.25 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - QG GLU- 14 18.25 +/- 1.63 0.001% * 0.0059% (0.12 1.00 0.02 0.02) = 0.000% HA ILE 56 - QG GLU- 14 20.42 +/- 1.17 0.001% * 0.0108% (0.22 1.00 0.02 0.02) = 0.000% HA PRO 58 - QB MET 11 23.24 +/- 2.79 0.000% * 0.0118% (0.24 1.00 0.02 0.02) = 0.000% HA LEU 123 - QB MET 11 22.64 +/- 2.83 0.000% * 0.0040% (0.08 1.00 0.02 0.02) = 0.000% HA THR 46 - QB MET 11 27.66 +/- 3.11 0.000% * 0.0077% (0.16 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - QB MET 11 23.78 +/- 2.90 0.000% * 0.0016% (0.03 1.00 0.02 0.02) = 0.000% HA ILE 56 - QB MET 11 27.46 +/- 2.59 0.000% * 0.0030% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 55 (2.27, 2.27, 36.40 ppm): 3 diagonal assignments: * QG GLU- 15 - QG GLU- 15 (1.00) kept QG GLU- 14 - QG GLU- 14 (0.85) kept QB MET 11 - QB MET 11 (0.18) kept Peak 59 (4.04, 4.04, 45.84 ppm): 1 diagonal assignment: * HA1 GLY 16 - HA1 GLY 16 (1.00) kept Peak 60 (4.42, 4.42, 54.38 ppm): 1 diagonal assignment: * HA GLN 17 - HA GLN 17 (1.00) kept Peak 61 (2.01, 4.42, 54.38 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 83.7: * O T HB2 GLN 17 - HA GLN 17 2.58 +/- 0.09 98.953% * 97.7872% (1.00 10.00 4.00 83.71) = 99.993% kept T QB GLU- 15 - HA GLN 17 6.65 +/- 0.27 0.356% * 0.9779% (1.00 10.00 0.02 0.70) = 0.004% T HB3 PRO 68 - HA GLN 17 9.05 +/- 3.06 0.405% * 0.7830% (0.80 10.00 0.02 0.02) = 0.003% HB ILE 19 - HA GLN 17 7.52 +/- 0.48 0.189% * 0.0554% (0.57 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA GLN 17 9.92 +/- 1.99 0.075% * 0.0476% (0.49 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA GLN 17 13.24 +/- 1.32 0.008% * 0.0402% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA GLN 17 12.30 +/- 1.07 0.011% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HA GLN 17 18.55 +/- 0.95 0.001% * 0.0633% (0.65 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA GLN 17 15.16 +/- 0.76 0.003% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA GLN 17 22.01 +/- 1.01 0.000% * 0.0969% (0.99 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA GLN 17 21.96 +/- 0.77 0.000% * 0.0925% (0.95 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA GLN 17 21.60 +/- 1.45 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 62 (2.21, 4.42, 54.38 ppm): 7 chemical-shift based assignments, quality = 0.764, support = 4.31, residual support = 83.7: * O T QG GLN 17 - HA GLN 17 2.70 +/- 0.53 99.848% * 98.5118% (0.76 10.00 4.31 83.71) = 99.998% kept T HB VAL 70 - HA GLN 17 9.16 +/- 0.95 0.141% * 1.0767% (0.84 10.00 0.02 0.02) = 0.002% HB2 MET 96 - HA GLN 17 15.72 +/- 0.60 0.005% * 0.1278% (0.99 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA GLN 17 17.23 +/- 0.73 0.002% * 0.0730% (0.57 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA GLN 17 20.01 +/- 1.80 0.001% * 0.0834% (0.65 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA GLN 17 18.74 +/- 0.86 0.002% * 0.0440% (0.34 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HA GLN 17 21.51 +/- 0.60 0.001% * 0.0834% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.59 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 = 0.198, support = 3.57, residual support = 47.3: * O T HA GLN 17 - HB2 GLN 17 2.58 +/- 0.09 38.862% * 57.9333% (0.24 10.00 4.00 83.71) = 50.417% kept O T HA GLU- 15 - QB GLU- 15 2.40 +/- 0.15 60.132% * 36.8149% (0.15 10.00 3.13 10.21) = 49.573% kept T HA GLN 17 - HB3 PRO 68 9.05 +/- 3.06 0.150% * 1.4535% (0.61 10.00 0.02 0.02) = 0.005% T HA GLN 17 - QB GLU- 15 6.65 +/- 0.27 0.136% * 0.6503% (0.27 10.00 0.02 0.70) = 0.002% T HA GLU- 15 - HB2 GLN 17 6.14 +/- 0.25 0.228% * 0.3280% (0.14 10.00 0.02 0.70) = 0.002% T HA GLU- 15 - HB3 PRO 68 9.69 +/- 2.80 0.058% * 0.8229% (0.34 10.00 0.02 0.02) = 0.001% HA SER 13 - QB GLU- 15 5.76 +/- 0.53 0.384% * 0.0368% (0.15 1.00 0.02 0.02) = 0.000% T HA LEU 40 - HB3 PRO 68 12.63 +/- 1.07 0.004% * 0.5455% (0.23 10.00 0.02 0.02) = 0.000% T HA LEU 40 - QB GLU- 15 12.33 +/- 1.55 0.005% * 0.2441% (0.10 10.00 0.02 0.02) = 0.000% HA SER 37 - QB GLU- 15 11.47 +/- 2.25 0.013% * 0.0650% (0.27 1.00 0.02 0.02) = 0.000% HA SER 13 - HB3 PRO 68 13.59 +/- 3.31 0.005% * 0.0823% (0.34 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 GLN 17 11.13 +/- 1.08 0.008% * 0.0328% (0.14 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB2 GLN 17 11.76 +/- 0.94 0.005% * 0.0305% (0.13 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB3 PRO 68 14.25 +/- 0.74 0.002% * 0.0882% (0.37 1.00 0.02 0.02) = 0.000% HA SER 37 - HB3 PRO 68 15.61 +/- 0.86 0.001% * 0.1454% (0.61 1.00 0.02 0.02) = 0.000% T HA LEU 40 - HB2 GLN 17 16.76 +/- 0.83 0.001% * 0.2174% (0.09 10.00 0.02 0.02) = 0.000% HA VAL 42 - QB GLU- 15 13.31 +/- 1.07 0.002% * 0.0394% (0.16 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB3 PRO 68 14.83 +/- 0.96 0.001% * 0.0765% (0.32 1.00 0.02 0.02) = 0.000% HA THR 46 - HB2 GLN 17 15.60 +/- 1.51 0.001% * 0.0574% (0.24 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB2 GLN 17 14.41 +/- 0.45 0.001% * 0.0351% (0.15 1.00 0.02 0.02) = 0.000% HA PRO 58 - QB GLU- 15 15.70 +/- 0.85 0.001% * 0.0342% (0.14 1.00 0.02 0.02) = 0.000% HA SER 37 - HB2 GLN 17 19.03 +/- 1.51 0.000% * 0.0579% (0.24 1.00 0.02 0.02) = 0.000% HA THR 46 - QB GLU- 15 19.25 +/- 0.83 0.000% * 0.0645% (0.27 1.00 0.02 0.02) = 0.000% HA THR 46 - HB3 PRO 68 22.18 +/- 0.77 0.000% * 0.1441% (0.60 1.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 64 (2.01, 2.01, 31.84 ppm): 3 diagonal assignments: HB3 PRO 68 - HB3 PRO 68 (0.49) kept QB GLU- 15 - QB GLU- 15 (0.27) kept * HB2 GLN 17 - HB2 GLN 17 (0.24) kept Peak 65 (2.21, 2.01, 31.84 ppm): 21 chemical-shift based assignments, quality = 0.185, support = 4.31, residual support = 83.7: * O T QG GLN 17 - HB2 GLN 17 2.36 +/- 0.09 98.583% * 84.9728% (0.18 10.00 4.31 83.71) = 99.976% kept T QG GLN 17 - QB GLU- 15 5.49 +/- 0.63 0.842% * 0.9538% (0.21 10.00 0.02 0.70) = 0.010% T QG GLN 17 - HB3 PRO 68 9.20 +/- 3.02 0.309% * 2.1320% (0.46 10.00 0.02 0.02) = 0.008% T HB VAL 70 - HB3 PRO 68 6.98 +/- 0.62 0.198% * 2.3301% (0.51 10.00 0.02 1.05) = 0.006% T HB VAL 70 - QB GLU- 15 8.80 +/- 0.98 0.049% * 1.0424% (0.23 10.00 0.02 0.02) = 0.001% T HB VAL 70 - HB2 GLN 17 11.30 +/- 0.85 0.009% * 0.9287% (0.20 10.00 0.02 0.02) = 0.000% T HG2 GLU- 100 - HB3 PRO 68 16.25 +/- 1.32 0.001% * 1.8047% (0.39 10.00 0.02 0.02) = 0.000% T HG2 GLU- 100 - QB GLU- 15 15.53 +/- 2.09 0.002% * 0.8073% (0.18 10.00 0.02 0.02) = 0.000% T HB2 GLU- 25 - QB GLU- 15 18.52 +/- 1.22 0.000% * 0.8073% (0.18 10.00 0.02 0.02) = 0.000% T HB2 GLU- 25 - HB2 GLN 17 20.31 +/- 0.68 0.000% * 0.7193% (0.16 10.00 0.02 0.02) = 0.000% HB2 MET 96 - HB3 PRO 68 17.85 +/- 0.70 0.001% * 0.2765% (0.60 1.00 0.02 0.02) = 0.000% T HG2 GLU- 100 - HB2 GLN 17 21.57 +/- 1.74 0.000% * 0.7193% (0.16 10.00 0.02 0.02) = 0.000% HB2 MET 96 - QB GLU- 15 16.21 +/- 1.09 0.001% * 0.1237% (0.27 1.00 0.02 0.02) = 0.000% T HB2 GLU- 25 - HB3 PRO 68 26.56 +/- 1.54 0.000% * 1.8047% (0.39 10.00 0.02 0.02) = 0.000% HB2 MET 96 - HB2 GLN 17 16.58 +/- 0.59 0.001% * 0.1102% (0.24 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB2 GLN 17 15.95 +/- 0.95 0.001% * 0.0629% (0.14 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HB3 PRO 68 17.73 +/- 1.92 0.001% * 0.0952% (0.21 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - QB GLU- 15 19.17 +/- 0.75 0.000% * 0.0707% (0.15 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - QB GLU- 15 19.38 +/- 0.84 0.000% * 0.0426% (0.09 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 PRO 68 24.69 +/- 1.52 0.000% * 0.1579% (0.34 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HB2 GLN 17 20.50 +/- 0.87 0.000% * 0.0379% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.00 A, kept. Peak 66 (4.42, 2.21, 33.80 ppm): 16 chemical-shift based assignments, quality = 0.76, support = 4.29, residual support = 83.3: * O T HA GLN 17 - QG GLN 17 2.70 +/- 0.53 79.397% * 97.3202% (0.76 10.00 4.31 83.71) = 99.491% kept HA GLU- 15 - QG GLN 17 4.60 +/- 1.08 19.819% * 1.9925% (0.43 1.00 0.72 0.70) = 0.508% T HA GLN 17 - HB VAL 70 9.16 +/- 0.95 0.082% * 0.1993% (0.16 10.00 0.02 0.02) = 0.000% HA SER 13 - QG GLN 17 8.76 +/- 0.94 0.126% * 0.0551% (0.43 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB VAL 70 7.66 +/- 0.45 0.193% * 0.0121% (0.09 1.00 0.02 1.39) = 0.000% HA LEU 40 - HB VAL 70 7.07 +/- 0.34 0.277% * 0.0075% (0.06 1.00 0.02 33.62) = 0.000% HA PRO 58 - QG GLN 17 11.12 +/- 1.28 0.018% * 0.0512% (0.40 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB VAL 70 9.98 +/- 1.14 0.054% * 0.0113% (0.09 1.00 0.02 0.02) = 0.000% HA VAL 42 - QG GLN 17 13.48 +/- 0.76 0.008% * 0.0590% (0.46 1.00 0.02 0.02) = 0.000% HA THR 46 - QG GLN 17 15.32 +/- 1.19 0.003% * 0.0965% (0.76 1.00 0.02 0.02) = 0.000% HA SER 37 - QG GLN 17 16.52 +/- 1.94 0.003% * 0.0973% (0.76 1.00 0.02 0.02) = 0.000% HA LEU 40 - QG GLN 17 14.96 +/- 1.14 0.004% * 0.0365% (0.29 1.00 0.02 0.02) = 0.000% HA SER 37 - HB VAL 70 13.21 +/- 0.47 0.007% * 0.0199% (0.16 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB VAL 70 13.61 +/- 0.64 0.006% * 0.0105% (0.08 1.00 0.02 0.02) = 0.000% HA SER 13 - HB VAL 70 16.04 +/- 1.06 0.002% * 0.0113% (0.09 1.00 0.02 0.02) = 0.000% HA THR 46 - HB VAL 70 17.72 +/- 0.64 0.001% * 0.0198% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 67 (2.01, 2.21, 33.80 ppm): 24 chemical-shift based assignments, quality = 0.764, support = 4.31, residual support = 83.7: * O T HB2 GLN 17 - QG GLN 17 2.36 +/- 0.09 97.516% * 95.9708% (0.76 10.00 4.31 83.71) = 99.988% kept T QB GLU- 15 - QG GLN 17 5.49 +/- 0.63 0.829% * 0.9597% (0.76 10.00 0.02 0.70) = 0.008% T HB3 PRO 68 - QG GLN 17 9.20 +/- 3.02 0.308% * 0.7685% (0.61 10.00 0.02 0.02) = 0.003% T HB3 PRO 68 - HB VAL 70 6.98 +/- 0.62 0.195% * 0.1574% (0.13 10.00 0.02 1.05) = 0.000% HB ILE 19 - QG GLN 17 7.01 +/- 1.36 0.372% * 0.0543% (0.43 1.00 0.02 0.02) = 0.000% T QB GLU- 15 - HB VAL 70 8.80 +/- 0.98 0.048% * 0.1966% (0.16 10.00 0.02 0.02) = 0.000% HG2 PRO 68 - HB VAL 70 6.68 +/- 1.32 0.604% * 0.0096% (0.08 1.00 0.02 1.05) = 0.000% HG2 PRO 68 - QG GLN 17 10.16 +/- 2.13 0.051% * 0.0467% (0.37 1.00 0.02 0.02) = 0.000% T HB2 GLN 17 - HB VAL 70 11.30 +/- 0.85 0.009% * 0.1966% (0.16 10.00 0.02 0.02) = 0.000% HG3 GLN 30 - QG GLN 17 11.76 +/- 1.82 0.010% * 0.0395% (0.31 1.00 0.02 0.02) = 0.000% T HB3 GLU- 25 - QG GLN 17 19.35 +/- 1.69 0.000% * 0.9078% (0.72 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - QG GLN 17 11.31 +/- 1.78 0.015% * 0.0168% (0.13 1.00 0.02 0.02) = 0.000% HB ILE 19 - HB VAL 70 10.16 +/- 0.55 0.017% * 0.0111% (0.09 1.00 0.02 0.02) = 0.000% T HB3 GLU- 100 - HB VAL 70 13.75 +/- 0.90 0.003% * 0.0438% (0.03 10.00 0.02 0.02) = 0.000% T HB3 GLU- 100 - QG GLN 17 20.45 +/- 1.78 0.000% * 0.2137% (0.17 10.00 0.02 0.02) = 0.000% HB ILE 119 - HB VAL 70 11.36 +/- 0.91 0.009% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% QB GLU- 114 - QG GLN 17 18.42 +/- 0.76 0.000% * 0.0621% (0.49 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HB VAL 70 11.70 +/- 0.67 0.007% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% T HB3 GLU- 25 - HB VAL 70 22.72 +/- 0.87 0.000% * 0.1860% (0.15 10.00 0.02 0.02) = 0.000% HB ILE 119 - QG GLN 17 15.69 +/- 0.91 0.001% * 0.0168% (0.13 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HB VAL 70 13.89 +/- 0.71 0.003% * 0.0081% (0.06 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HB VAL 70 15.09 +/- 0.99 0.002% * 0.0127% (0.10 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - QG GLN 17 21.62 +/- 0.92 0.000% * 0.0951% (0.76 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB VAL 70 19.53 +/- 0.71 0.000% * 0.0195% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 2.45 A violated in 0 structures by 0.00 A, kept. Peak 68 (2.21, 2.21, 33.80 ppm): 2 diagonal assignments: * QG GLN 17 - QG GLN 17 (0.58) kept HB VAL 70 - HB VAL 70 (0.13) kept Peak 69 (4.00, 4.00, 62.64 ppm): 1 diagonal assignment: * HA VAL 18 - HA VAL 18 (1.00) kept Peak 70 (1.96, 4.00, 62.64 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.58, residual support = 78.2: * O T HB VAL 18 - HA VAL 18 2.60 +/- 0.34 99.825% * 99.6862% (1.00 10.00 3.58 78.23) = 100.000% kept HB2 LEU 67 - HA VAL 18 8.09 +/- 1.18 0.155% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HA VAL 18 12.25 +/- 1.01 0.011% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HA VAL 18 14.72 +/- 0.63 0.005% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HA VAL 18 15.32 +/- 0.91 0.003% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA VAL 18 17.91 +/- 0.95 0.001% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 71 (0.86, 4.00, 62.64 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.15, residual support = 78.2: * O T QG1 VAL 18 - HA VAL 18 2.62 +/- 0.16 99.130% * 98.7319% (1.00 10.00 4.15 78.23) = 99.998% kept T QG1 VAL 70 - HA VAL 18 8.72 +/- 1.21 0.172% * 0.9678% (0.98 10.00 0.02 0.02) = 0.002% QD1 LEU 71 - HA VAL 18 7.19 +/- 1.16 0.497% * 0.0825% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HA VAL 18 7.93 +/- 1.07 0.188% * 0.0678% (0.69 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HA VAL 18 12.38 +/- 0.96 0.010% * 0.0825% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HA VAL 18 17.70 +/- 0.68 0.001% * 0.0481% (0.49 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HA VAL 18 16.24 +/- 0.59 0.002% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.01 A, kept. Peak 72 (0.75, 4.00, 62.64 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.15, residual support = 78.2: * O T QG2 VAL 18 - HA VAL 18 2.67 +/- 0.52 98.609% * 98.4101% (1.00 10.00 4.15 78.23) = 99.999% kept QD1 ILE 19 - HA VAL 18 6.01 +/- 0.16 1.179% * 0.0715% (0.73 1.00 0.02 22.31) = 0.001% T QG1 VAL 41 - HA VAL 18 11.45 +/- 0.37 0.028% * 0.7521% (0.76 10.00 0.02 0.02) = 0.000% QG1 VAL 43 - HA VAL 18 9.43 +/- 0.46 0.088% * 0.0908% (0.92 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HA VAL 18 9.34 +/- 0.60 0.076% * 0.0965% (0.98 1.00 0.02 0.02) = 0.000% T QD2 LEU 104 - HA VAL 18 15.84 +/- 0.56 0.004% * 0.5572% (0.57 10.00 0.02 0.02) = 0.000% HG LEU 31 - HA VAL 18 12.33 +/- 0.50 0.016% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.12 A, kept. Peak 73 (4.00, 1.96, 32.56 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 3.58, residual support = 78.2: * O T HA VAL 18 - HB VAL 18 2.60 +/- 0.34 99.972% * 99.3791% (1.00 10.00 3.58 78.23) = 100.000% kept HA VAL 70 - HB VAL 18 11.28 +/- 1.40 0.015% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HA SER 48 - HB VAL 18 15.27 +/- 0.87 0.004% * 0.0722% (0.73 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HB VAL 18 16.38 +/- 0.92 0.002% * 0.0940% (0.95 1.00 0.02 0.02) = 0.000% HA GLN 116 - HB VAL 18 15.66 +/- 1.23 0.002% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HB VAL 18 17.11 +/- 0.68 0.001% * 0.0992% (1.00 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB VAL 18 20.31 +/- 1.02 0.001% * 0.0985% (0.99 1.00 0.02 0.02) = 0.000% HA GLN 32 - HB VAL 18 17.77 +/- 1.08 0.001% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HB VAL 18 17.17 +/- 1.12 0.002% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HA ALA 88 - HB VAL 18 22.51 +/- 1.19 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 74 (1.96, 1.96, 32.56 ppm): 1 diagonal assignment: * HB VAL 18 - HB VAL 18 (1.00) kept Peak 75 (0.86, 1.96, 32.56 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 78.2: * O T QG1 VAL 18 - HB VAL 18 2.13 +/- 0.01 99.833% * 99.5994% (1.00 10.00 3.44 78.23) = 100.000% kept HB3 LEU 63 - HB VAL 18 7.87 +/- 1.56 0.095% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - HB VAL 18 9.65 +/- 1.73 0.034% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HB VAL 18 8.83 +/- 1.31 0.033% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HB VAL 18 12.43 +/- 1.27 0.003% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HB VAL 18 18.30 +/- 2.00 0.000% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HB VAL 18 15.68 +/- 1.49 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.79 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 = 3.25, residual support = 78.2: * O T QG2 VAL 18 - HB VAL 18 2.11 +/- 0.01 99.901% * 98.4101% (1.00 10.00 3.25 78.23) = 100.000% kept QD1 ILE 19 - HB VAL 18 7.36 +/- 0.29 0.058% * 0.0715% (0.73 1.00 0.02 22.31) = 0.000% QG2 THR 46 - HB VAL 18 8.55 +/- 0.66 0.026% * 0.0965% (0.98 1.00 0.02 0.02) = 0.000% T QG1 VAL 41 - HB VAL 18 12.74 +/- 1.29 0.003% * 0.7521% (0.76 10.00 0.02 0.02) = 0.000% QG1 VAL 43 - HB VAL 18 10.21 +/- 1.31 0.011% * 0.0908% (0.92 1.00 0.02 0.02) = 0.000% T QD2 LEU 104 - HB VAL 18 16.57 +/- 1.61 0.001% * 0.5572% (0.57 10.00 0.02 0.02) = 0.000% HG LEU 31 - HB VAL 18 13.75 +/- 1.06 0.001% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 77 (4.00, 0.86, 22.91 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.15, residual support = 78.2: * O T HA VAL 18 - QG1 VAL 18 2.62 +/- 0.16 99.911% * 97.2871% (1.00 10.00 4.15 78.23) = 100.000% kept T HA VAL 70 - QG1 VAL 18 10.01 +/- 0.99 0.037% * 0.6683% (0.69 10.00 0.02 0.02) = 0.000% T HA SER 48 - QG1 VAL 18 11.33 +/- 0.70 0.018% * 0.7064% (0.73 10.00 0.02 0.02) = 0.000% T HB2 SER 82 - QG1 VAL 18 15.16 +/- 0.83 0.003% * 0.9643% (0.99 10.00 0.02 0.02) = 0.000% HA GLU- 29 - QG1 VAL 18 13.20 +/- 0.65 0.007% * 0.0971% (1.00 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QG1 VAL 18 13.26 +/- 0.81 0.007% * 0.0920% (0.95 1.00 0.02 0.02) = 0.000% HA GLN 116 - QG1 VAL 18 13.73 +/- 0.72 0.005% * 0.0668% (0.69 1.00 0.02 0.02) = 0.000% HA GLN 32 - QG1 VAL 18 14.08 +/- 0.88 0.005% * 0.0436% (0.45 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QG1 VAL 18 13.37 +/- 0.76 0.007% * 0.0270% (0.28 1.00 0.02 0.02) = 0.000% HA ALA 88 - QG1 VAL 18 17.21 +/- 0.91 0.001% * 0.0474% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 78 (1.96, 0.86, 22.91 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 78.2: * O T HB VAL 18 - QG1 VAL 18 2.13 +/- 0.01 99.955% * 99.6862% (1.00 10.00 3.44 78.23) = 100.000% kept HB2 LEU 67 - QG1 VAL 18 8.71 +/- 1.09 0.030% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - QG1 VAL 18 11.32 +/- 0.78 0.005% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - QG1 VAL 18 12.97 +/- 0.87 0.002% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - QG1 VAL 18 12.01 +/- 0.97 0.004% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - QG1 VAL 18 11.82 +/- 1.31 0.004% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.80 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 = 78.2: * O T QG2 VAL 18 - QG1 VAL 18 2.03 +/- 0.07 99.416% * 98.4101% (1.00 10.00 4.00 78.23) = 99.999% kept QG2 THR 46 - QG1 VAL 18 5.80 +/- 0.53 0.228% * 0.0965% (0.98 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - QG1 VAL 18 5.41 +/- 0.15 0.291% * 0.0715% (0.73 1.00 0.02 22.31) = 0.000% T QG1 VAL 41 - QG1 VAL 18 10.36 +/- 0.99 0.007% * 0.7521% (0.76 10.00 0.02 0.02) = 0.000% QG1 VAL 43 - QG1 VAL 18 7.71 +/- 0.98 0.049% * 0.0908% (0.92 1.00 0.02 0.02) = 0.000% T QD2 LEU 104 - QG1 VAL 18 13.84 +/- 1.08 0.001% * 0.5572% (0.57 10.00 0.02 0.02) = 0.000% HG LEU 31 - QG1 VAL 18 10.28 +/- 0.88 0.007% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 81 (4.00, 0.75, 22.78 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 4.15, residual support = 78.2: * O T HA VAL 18 - QG2 VAL 18 2.67 +/- 0.52 97.132% * 97.9277% (1.00 10.00 4.15 78.23) = 99.998% kept HA GLN 32 - QG1 VAL 41 5.93 +/- 0.31 1.346% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% HA VAL 70 - QG1 VAL 41 6.34 +/- 0.27 0.800% * 0.0514% (0.52 1.00 0.02 2.27) = 0.000% HA LYS+ 33 - QG1 VAL 41 7.21 +/- 0.16 0.391% * 0.0708% (0.72 1.00 0.02 0.02) = 0.000% T HA VAL 18 - QG1 VAL 41 11.45 +/- 0.37 0.027% * 0.7484% (0.76 10.00 0.02 0.02) = 0.000% HA GLU- 29 - QG1 VAL 41 9.53 +/- 0.30 0.075% * 0.0747% (0.76 1.00 0.02 0.02) = 0.000% HA VAL 70 - QG2 VAL 18 9.81 +/- 0.56 0.052% * 0.0673% (0.69 1.00 0.02 0.02) = 0.000% HA SER 48 - QG2 VAL 18 12.11 +/- 1.04 0.025% * 0.0711% (0.73 1.00 0.02 0.02) = 0.000% HA GLN 116 - QG2 VAL 18 12.43 +/- 0.53 0.014% * 0.0673% (0.69 1.00 0.02 0.02) = 0.000% HA VAL 70 - QD2 LEU 104 9.84 +/- 0.55 0.064% * 0.0103% (0.11 1.00 0.02 0.02) = 0.000% T HA VAL 18 - QD2 LEU 104 15.84 +/- 0.56 0.004% * 0.1505% (0.15 10.00 0.02 0.02) = 0.000% HA LYS+ 33 - QG2 VAL 18 14.40 +/- 0.54 0.006% * 0.0926% (0.95 1.00 0.02 0.02) = 0.000% HA GLU- 29 - QG2 VAL 18 14.94 +/- 0.46 0.005% * 0.0977% (1.00 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QG2 VAL 18 13.47 +/- 0.99 0.011% * 0.0272% (0.28 1.00 0.02 0.02) = 0.000% HB2 SER 82 - QG1 VAL 41 16.00 +/- 0.71 0.004% * 0.0742% (0.76 1.00 0.02 0.02) = 0.000% HB2 SER 82 - QG2 VAL 18 17.10 +/- 0.78 0.003% * 0.0971% (0.99 1.00 0.02 0.02) = 0.000% HA GLN 32 - QG2 VAL 18 15.48 +/- 0.40 0.004% * 0.0439% (0.45 1.00 0.02 0.02) = 0.000% HA GLN 116 - QG1 VAL 41 16.60 +/- 0.44 0.003% * 0.0514% (0.52 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QD2 LEU 104 14.43 +/- 0.35 0.006% * 0.0142% (0.15 1.00 0.02 0.02) = 0.000% HA GLN 32 - QD2 LEU 104 13.04 +/- 0.59 0.012% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% HA ALA 88 - QG1 VAL 41 17.37 +/- 0.35 0.002% * 0.0364% (0.37 1.00 0.02 0.02) = 0.000% HA GLN 116 - QD2 LEU 104 14.14 +/- 0.46 0.007% * 0.0103% (0.11 1.00 0.02 0.02) = 0.000% HA ALA 88 - QG2 VAL 18 18.61 +/- 0.79 0.001% * 0.0477% (0.49 1.00 0.02 0.02) = 0.000% HA GLU- 29 - QD2 LEU 104 16.76 +/- 0.58 0.003% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% HA SER 48 - QG1 VAL 41 20.90 +/- 0.31 0.001% * 0.0543% (0.55 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QG1 VAL 41 21.23 +/- 0.38 0.001% * 0.0208% (0.21 1.00 0.02 0.02) = 0.000% HB2 SER 82 - QD2 LEU 104 20.63 +/- 0.78 0.001% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 88 - QD2 LEU 104 18.97 +/- 0.52 0.001% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HA SER 48 - QD2 LEU 104 23.85 +/- 0.29 0.000% * 0.0109% (0.11 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QD2 LEU 104 21.96 +/- 0.33 0.000% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.01 A, kept. Peak 82 (1.96, 0.75, 22.78 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 3.25, residual support = 78.2: * O T HB VAL 18 - QG2 VAL 18 2.11 +/- 0.01 99.392% * 98.5012% (1.00 10.00 3.25 78.23) = 100.000% kept HB2 LEU 40 - QG1 VAL 41 5.19 +/- 0.11 0.455% * 0.0257% (0.26 1.00 0.02 13.91) = 0.000% HB2 LEU 67 - QG2 VAL 18 7.53 +/- 0.68 0.056% * 0.0883% (0.90 1.00 0.02 0.02) = 0.000% T HB VAL 18 - QG1 VAL 41 12.74 +/- 1.29 0.003% * 0.7528% (0.76 10.00 0.02 0.02) = 0.000% HB2 LEU 67 - QG1 VAL 41 10.64 +/- 1.15 0.007% * 0.0675% (0.69 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - QG2 VAL 18 9.93 +/- 0.48 0.010% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - QD2 LEU 104 7.42 +/- 0.54 0.060% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - QG2 VAL 18 11.24 +/- 0.73 0.005% * 0.0518% (0.53 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - QG2 VAL 18 12.46 +/- 0.70 0.003% * 0.0883% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - QG2 VAL 18 11.73 +/- 0.75 0.004% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% T HB VAL 18 - QD2 LEU 104 16.57 +/- 1.61 0.001% * 0.1514% (0.15 10.00 0.02 0.02) = 0.000% HB2 LEU 67 - QD2 LEU 104 12.72 +/- 2.01 0.003% * 0.0136% (0.14 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - QG1 VAL 41 15.71 +/- 0.66 0.001% * 0.0396% (0.40 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - QD2 LEU 104 14.04 +/- 0.55 0.001% * 0.0080% (0.08 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - QG1 VAL 41 19.44 +/- 0.64 0.000% * 0.0366% (0.37 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - QG1 VAL 41 22.50 +/- 0.69 0.000% * 0.0675% (0.69 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - QD2 LEU 104 19.30 +/- 0.59 0.000% * 0.0074% (0.07 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - QD2 LEU 104 23.22 +/- 0.60 0.000% * 0.0136% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.71 A violated in 0 structures by 0.00 A, kept. Peak 83 (0.86, 0.75, 22.78 ppm): 21 chemical-shift based assignments, quality = 0.987, support = 4.02, residual support = 80.2: * O T QG1 VAL 18 - QG2 VAL 18 2.03 +/- 0.07 82.428% * 90.9635% (1.00 10.00 4.00 78.23) = 98.556% kept O T HB3 LEU 104 - QD2 LEU 104 2.69 +/- 0.14 16.133% * 6.8036% (0.07 10.00 5.33 216.21) = 1.443% kept QD1 LEU 71 - QG1 VAL 41 4.53 +/- 0.70 1.064% * 0.0581% (0.64 1.00 0.02 4.00) = 0.001% HB3 LEU 63 - QG2 VAL 18 6.31 +/- 0.98 0.137% * 0.0625% (0.69 1.00 0.02 0.02) = 0.000% T HB3 LEU 104 - QG1 VAL 41 8.28 +/- 0.35 0.019% * 0.3384% (0.37 10.00 0.02 0.02) = 0.000% QG1 VAL 70 - QG1 VAL 41 6.52 +/- 0.48 0.084% * 0.0681% (0.75 1.00 0.02 2.27) = 0.000% T QG1 VAL 18 - QG1 VAL 41 10.36 +/- 0.99 0.006% * 0.6952% (0.76 10.00 0.02 0.02) = 0.000% QD1 LEU 71 - QG2 VAL 18 7.92 +/- 1.07 0.036% * 0.0760% (0.84 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - QG2 VAL 18 8.22 +/- 0.79 0.026% * 0.0892% (0.98 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QG2 VAL 18 10.14 +/- 0.78 0.006% * 0.0760% (0.84 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - QD2 LEU 104 7.85 +/- 0.84 0.030% * 0.0137% (0.15 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QG1 VAL 41 11.13 +/- 1.10 0.004% * 0.0581% (0.64 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - QG1 VAL 41 10.65 +/- 0.82 0.004% * 0.0478% (0.52 1.00 0.02 0.02) = 0.000% T HB3 LEU 104 - QG2 VAL 18 15.33 +/- 0.49 0.000% * 0.4428% (0.49 10.00 0.02 0.02) = 0.000% T QG1 VAL 18 - QD2 LEU 104 13.84 +/- 1.08 0.001% * 0.1398% (0.15 10.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD2 LEU 104 9.49 +/- 0.86 0.009% * 0.0117% (0.13 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD2 LEU 104 10.02 +/- 0.60 0.006% * 0.0117% (0.13 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - QG2 VAL 18 12.70 +/- 0.64 0.002% * 0.0180% (0.20 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - QD2 LEU 104 11.74 +/- 0.63 0.002% * 0.0096% (0.11 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - QG1 VAL 41 13.33 +/- 0.29 0.001% * 0.0138% (0.15 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - QD2 LEU 104 12.23 +/- 0.16 0.002% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 84 (0.75, 0.75, 22.78 ppm): 3 diagonal assignments: * QG2 VAL 18 - QG2 VAL 18 (1.00) kept QG1 VAL 41 - QG1 VAL 41 (0.58) kept QD2 LEU 104 - QD2 LEU 104 (0.09) kept Peak 85 (4.18, 4.18, 60.49 ppm): 1 diagonal assignment: * HA ILE 19 - HA ILE 19 (1.00) kept Peak 86 (2.00, 4.18, 60.49 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 168.8: * O T HB ILE 19 - HA ILE 19 2.88 +/- 0.06 97.808% * 98.7896% (1.00 10.00 5.75 168.83) = 99.999% kept HB2 GLN 17 - HA ILE 19 5.53 +/- 0.24 2.003% * 0.0559% (0.57 1.00 0.02 0.02) = 0.001% QB GLU- 15 - HA ILE 19 8.49 +/- 0.66 0.164% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% T HB3 GLU- 25 - HA ILE 19 15.47 +/- 0.52 0.004% * 0.7550% (0.76 10.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA ILE 19 15.17 +/- 1.00 0.005% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA ILE 19 14.25 +/- 2.23 0.011% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HA ILE 19 20.14 +/- 0.68 0.001% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HA ILE 19 17.91 +/- 0.72 0.002% * 0.0406% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HA ILE 19 18.86 +/- 0.82 0.001% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA ILE 19 23.82 +/- 0.46 0.000% * 0.0481% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.27 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 = 168.8: * O T HG12 ILE 19 - HA ILE 19 2.73 +/- 0.66 96.871% * 98.1529% (1.00 10.00 6.31 168.83) = 99.996% kept T HG LEU 73 - HA ILE 19 7.10 +/- 0.53 0.748% * 0.3348% (0.34 10.00 0.02 5.43) = 0.003% HB3 LYS+ 74 - HA ILE 19 5.73 +/- 0.39 2.175% * 0.0556% (0.57 1.00 0.02 9.67) = 0.001% T HG LEU 80 - HA ILE 19 12.17 +/- 0.78 0.027% * 0.9621% (0.98 10.00 0.02 0.02) = 0.000% QB ALA 61 - HA ILE 19 9.26 +/- 0.65 0.118% * 0.0851% (0.87 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HA ILE 19 12.74 +/- 1.34 0.023% * 0.0713% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA ILE 19 13.03 +/- 0.64 0.017% * 0.0750% (0.76 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HA ILE 19 14.01 +/- 0.50 0.009% * 0.0516% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 110 - HA ILE 19 16.52 +/- 0.67 0.004% * 0.0973% (0.99 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA ILE 19 15.12 +/- 0.51 0.006% * 0.0303% (0.31 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA ILE 19 21.39 +/- 2.39 0.001% * 0.0595% (0.61 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA ILE 19 23.79 +/- 0.89 0.000% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.01 A, kept. Peak 88 (1.25, 4.18, 60.49 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 168.8: * O T HG13 ILE 19 - HA ILE 19 2.58 +/- 0.65 99.531% * 98.2804% (1.00 10.00 5.75 168.83) = 99.999% kept T HG LEU 71 - HA ILE 19 9.29 +/- 1.09 0.066% * 0.8814% (0.90 10.00 0.02 0.02) = 0.001% HG2 LYS+ 74 - HA ILE 19 8.08 +/- 0.60 0.302% * 0.0907% (0.92 1.00 0.02 9.67) = 0.000% T QG2 ILE 56 - HA ILE 19 12.82 +/- 0.94 0.016% * 0.3689% (0.38 10.00 0.02 0.02) = 0.000% QG2 THR 39 - HA ILE 19 10.71 +/- 0.49 0.039% * 0.0821% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 34 - HA ILE 19 10.72 +/- 0.38 0.038% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% QB ALA 91 - HA ILE 19 17.29 +/- 0.71 0.003% * 0.0821% (0.84 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA ILE 19 19.54 +/- 1.06 0.001% * 0.0930% (0.95 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA ILE 19 20.54 +/- 0.58 0.001% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HA ILE 19 18.87 +/- 0.75 0.001% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HA ILE 19 23.92 +/- 0.47 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.01 A, kept. Peak 89 (0.74, 4.18, 60.49 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.66, residual support = 168.8: * T QD1 ILE 19 - HA ILE 19 3.01 +/- 0.14 95.399% * 99.6493% (1.00 10.00 4.66 168.83) = 99.997% kept QG2 VAL 18 - HA ILE 19 5.15 +/- 0.37 4.394% * 0.0724% (0.73 1.00 0.02 22.31) = 0.003% QG2 THR 46 - HA ILE 19 9.30 +/- 0.42 0.117% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HA ILE 19 10.40 +/- 0.40 0.060% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HA ILE 19 12.69 +/- 0.24 0.018% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HA ILE 19 18.18 +/- 0.38 0.002% * 0.0962% (0.97 1.00 0.02 0.02) = 0.000% QD1 LEU 98 - HA ILE 19 14.06 +/- 0.67 0.010% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 1 structures by 0.21 A, kept. Peak 90 (4.18, 2.00, 37.78 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 168.8: * O T HA ILE 19 - HB ILE 19 2.88 +/- 0.06 99.941% * 98.6066% (1.00 10.00 5.75 168.83) = 100.000% kept T HA GLU- 25 - HB ILE 19 13.93 +/- 0.32 0.008% * 0.9103% (0.92 10.00 0.02 0.02) = 0.000% HA THR 26 - HB ILE 19 10.41 +/- 0.44 0.047% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% T HA SER 82 - HB ILE 19 18.80 +/- 0.37 0.001% * 0.3701% (0.38 10.00 0.02 0.02) = 0.000% HA CYS 53 - HB ILE 19 17.08 +/- 0.59 0.002% * 0.0884% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 91 (2.00, 2.00, 37.78 ppm): 1 diagonal assignment: * HB ILE 19 - HB ILE 19 (1.00) kept Peak 92 (1.42, 2.00, 37.78 ppm): 12 chemical-shift based assignments, quality = 0.99, support = 5.26, residual support = 167.1: * O T HG12 ILE 19 - HB ILE 19 2.50 +/- 0.30 93.878% * 84.0133% (1.00 10.00 5.31 168.83) = 99.001% kept T HG LEU 73 - HB ILE 19 4.53 +/- 0.62 5.627% * 14.1432% (0.34 10.00 0.99 5.43) = 0.999% HB3 LYS+ 74 - HB ILE 19 6.52 +/- 0.39 0.417% * 0.0476% (0.57 1.00 0.02 9.67) = 0.000% T HB3 LEU 67 - HB ILE 19 11.40 +/- 1.12 0.016% * 0.6101% (0.73 10.00 0.02 0.02) = 0.000% T HG LEU 80 - HB ILE 19 11.70 +/- 0.74 0.010% * 0.8235% (0.98 10.00 0.02 0.02) = 0.000% QB ALA 61 - HB ILE 19 10.00 +/- 0.57 0.031% * 0.0729% (0.87 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HB ILE 19 12.70 +/- 0.44 0.007% * 0.0642% (0.76 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HB ILE 19 13.61 +/- 0.57 0.005% * 0.0442% (0.53 1.00 0.02 0.02) = 0.000% QB LEU 98 - HB ILE 19 12.71 +/- 0.54 0.007% * 0.0259% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 110 - HB ILE 19 16.51 +/- 0.63 0.001% * 0.0833% (0.99 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HB ILE 19 19.63 +/- 2.39 0.001% * 0.0510% (0.61 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HB ILE 19 21.08 +/- 0.93 0.000% * 0.0209% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 93 (1.25, 2.00, 37.78 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 168.8: * O T HG13 ILE 19 - HB ILE 19 2.52 +/- 0.27 98.805% * 97.6364% (1.00 10.00 5.00 168.83) = 99.991% kept T HG LEU 71 - HB ILE 19 6.53 +/- 1.12 0.934% * 0.8756% (0.90 10.00 0.02 0.02) = 0.008% T HG2 LYS+ 74 - HB ILE 19 8.52 +/- 0.68 0.076% * 0.9013% (0.92 10.00 0.02 9.67) = 0.001% QG2 THR 39 - HB ILE 19 8.63 +/- 0.48 0.079% * 0.0816% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 34 - HB ILE 19 8.32 +/- 0.37 0.095% * 0.0217% (0.22 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HB ILE 19 12.88 +/- 0.95 0.007% * 0.0366% (0.38 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HB ILE 19 16.88 +/- 1.00 0.001% * 0.0924% (0.95 1.00 0.02 0.02) = 0.000% QB ALA 91 - HB ILE 19 17.34 +/- 0.40 0.001% * 0.0816% (0.84 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HB ILE 19 17.85 +/- 0.53 0.001% * 0.0553% (0.57 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HB ILE 19 23.43 +/- 0.43 0.000% * 0.1932% (0.20 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - HB ILE 19 17.84 +/- 0.75 0.001% * 0.0243% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 94 (0.74, 2.00, 37.78 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.92, residual support = 168.8: * O T QD1 ILE 19 - HB ILE 19 3.01 +/- 0.08 97.450% * 99.6493% (1.00 10.00 3.92 168.83) = 99.998% kept QG2 VAL 18 - HB ILE 19 5.72 +/- 0.22 2.166% * 0.0724% (0.73 1.00 0.02 22.31) = 0.002% QG1 VAL 43 - HB ILE 19 8.44 +/- 0.44 0.215% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HB ILE 19 9.92 +/- 0.42 0.079% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HB ILE 19 10.32 +/- 0.23 0.061% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% QD1 LEU 98 - HB ILE 19 12.05 +/- 0.65 0.026% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HB ILE 19 16.05 +/- 0.34 0.004% * 0.0962% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 0 structures by 0.32 A, kept. Peak 95 (4.18, 1.42, 27.25 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 168.8: * O T HA ILE 19 - HG12 ILE 19 2.73 +/- 0.66 98.220% * 98.8520% (1.00 10.00 6.31 168.83) = 99.997% kept T HA ILE 19 - HG LEU 73 7.10 +/- 0.53 0.762% * 0.3228% (0.33 10.00 0.02 5.43) = 0.003% T HA ILE 19 - HG LEU 80 12.17 +/- 0.78 0.028% * 0.4055% (0.41 10.00 0.02 0.02) = 0.000% HA GLU- 25 - HG LEU 80 8.47 +/- 0.54 0.219% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HA SER 82 - HG LEU 80 7.52 +/- 0.88 0.484% * 0.0152% (0.15 1.00 0.02 0.32) = 0.000% HA THR 26 - HG12 ILE 19 10.54 +/- 0.62 0.067% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HA THR 26 - HG LEU 80 9.34 +/- 0.42 0.127% * 0.0101% (0.10 1.00 0.02 0.02) = 0.000% HA GLU- 25 - HG12 ILE 19 14.56 +/- 0.58 0.009% * 0.0913% (0.92 1.00 0.02 0.02) = 0.000% HA GLU- 25 - HG LEU 73 12.71 +/- 0.45 0.016% * 0.0298% (0.30 1.00 0.02 0.02) = 0.000% HA THR 26 - HG LEU 73 10.42 +/- 0.53 0.052% * 0.0080% (0.08 1.00 0.02 0.02) = 0.000% HA CYS 53 - HG LEU 80 16.52 +/- 1.18 0.005% * 0.0364% (0.37 1.00 0.02 0.02) = 0.000% HA CYS 53 - HG12 ILE 19 18.82 +/- 0.64 0.002% * 0.0887% (0.90 1.00 0.02 0.02) = 0.000% HA CYS 53 - HG LEU 73 16.40 +/- 0.59 0.004% * 0.0290% (0.29 1.00 0.02 0.02) = 0.000% HA SER 82 - HG12 ILE 19 20.27 +/- 0.48 0.001% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% HA SER 82 - HG LEU 73 16.80 +/- 0.52 0.003% * 0.0121% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 96 (2.00, 1.42, 27.25 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 168.8: * O T HB ILE 19 - HG12 ILE 19 2.50 +/- 0.30 93.270% * 98.3572% (1.00 10.00 5.31 168.83) = 99.980% kept T HB ILE 19 - HG LEU 73 4.53 +/- 0.62 5.580% * 0.3212% (0.33 10.00 0.02 5.43) = 0.020% HB2 GLN 17 - HG12 ILE 19 6.55 +/- 1.02 0.770% * 0.0557% (0.57 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG12 ILE 19 7.06 +/- 0.63 0.242% * 0.0557% (0.57 1.00 0.02 0.02) = 0.000% T HB ILE 19 - HG LEU 80 11.70 +/- 0.74 0.010% * 0.4034% (0.41 10.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG LEU 80 9.40 +/- 0.67 0.041% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG LEU 73 10.24 +/- 1.26 0.031% * 0.0182% (0.18 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG LEU 73 10.55 +/- 0.78 0.020% * 0.0182% (0.18 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG12 ILE 19 14.51 +/- 1.11 0.004% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG12 ILE 19 13.46 +/- 2.19 0.009% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG12 ILE 19 14.96 +/- 0.54 0.003% * 0.0752% (0.76 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG LEU 73 14.18 +/- 0.74 0.004% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG LEU 73 14.49 +/- 0.93 0.003% * 0.0318% (0.32 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG LEU 73 16.74 +/- 0.91 0.001% * 0.0318% (0.32 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG12 ILE 19 21.07 +/- 0.74 0.000% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG LEU 73 14.04 +/- 1.02 0.004% * 0.0072% (0.07 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG LEU 80 16.98 +/- 0.90 0.001% * 0.0228% (0.23 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HG12 ILE 19 19.75 +/- 0.93 0.001% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG LEU 80 18.07 +/- 1.10 0.001% * 0.0228% (0.23 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HG LEU 73 16.42 +/- 0.81 0.001% * 0.0121% (0.12 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG LEU 80 20.06 +/- 1.02 0.000% * 0.0400% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HG12 ILE 19 20.17 +/- 0.87 0.000% * 0.0369% (0.38 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HG LEU 73 18.47 +/- 0.89 0.001% * 0.0132% (0.13 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG12 ILE 19 25.21 +/- 0.48 0.000% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG LEU 73 20.89 +/- 0.55 0.000% * 0.0156% (0.16 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HG LEU 80 20.67 +/- 0.84 0.000% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG LEU 80 24.45 +/- 1.13 0.000% * 0.0400% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HG LEU 80 22.45 +/- 1.30 0.000% * 0.0166% (0.17 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG LEU 80 23.53 +/- 1.02 0.000% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG LEU 80 23.99 +/- 1.41 0.000% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 97 (1.42, 1.42, 27.25 ppm): 3 diagonal assignments: * HG12 ILE 19 - HG12 ILE 19 (1.00) kept HG LEU 80 - HG LEU 80 (0.40) kept HG LEU 73 - HG LEU 73 (0.11) kept Peak 98 (1.25, 1.42, 27.25 ppm): 33 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 168.8: * O T HG13 ILE 19 - HG12 ILE 19 1.75 +/- 0.00 98.836% * 96.9096% (1.00 10.00 5.31 168.83) = 99.997% kept T HG LEU 71 - HG LEU 73 4.78 +/- 1.26 0.944% * 0.2838% (0.29 10.00 0.02 0.02) = 0.003% T HG LEU 71 - HG12 ILE 19 7.64 +/- 1.57 0.032% * 0.8691% (0.90 10.00 0.02 0.02) = 0.000% T HG13 ILE 19 - HG LEU 73 6.77 +/- 0.84 0.045% * 0.3165% (0.33 10.00 0.02 5.43) = 0.000% QB ALA 34 - HG LEU 73 5.75 +/- 0.39 0.088% * 0.0070% (0.07 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HG12 ILE 19 9.19 +/- 0.77 0.006% * 0.0809% (0.84 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HG LEU 73 7.54 +/- 0.43 0.017% * 0.0264% (0.27 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HG LEU 80 9.06 +/- 1.22 0.007% * 0.0367% (0.38 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HG12 ILE 19 10.22 +/- 0.77 0.003% * 0.0895% (0.92 1.00 0.02 9.67) = 0.000% T HG13 ILE 19 - HG LEU 80 13.13 +/- 0.83 0.001% * 0.3975% (0.41 10.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HG LEU 73 8.70 +/- 0.60 0.008% * 0.0292% (0.30 1.00 0.02 40.21) = 0.000% T HG LEU 71 - HG LEU 80 14.46 +/- 1.47 0.000% * 0.3565% (0.37 10.00 0.02 0.02) = 0.000% QB ALA 34 - HG12 ILE 19 9.35 +/- 0.86 0.005% * 0.0216% (0.22 1.00 0.02 0.02) = 0.000% QB ALA 91 - HG LEU 80 11.51 +/- 0.58 0.001% * 0.0332% (0.34 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HG LEU 80 10.20 +/- 1.35 0.004% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HG LEU 73 13.65 +/- 0.99 0.000% * 0.0299% (0.31 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HG12 ILE 19 14.43 +/- 1.02 0.000% * 0.0364% (0.38 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HG LEU 73 12.06 +/- 1.01 0.001% * 0.0119% (0.12 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HG LEU 80 13.47 +/- 1.52 0.001% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HG12 ILE 19 18.28 +/- 1.29 0.000% * 0.0917% (0.95 1.00 0.02 0.02) = 0.000% QB ALA 34 - HG LEU 80 12.83 +/- 0.72 0.001% * 0.0088% (0.09 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HG LEU 80 16.07 +/- 0.88 0.000% * 0.0332% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 91 - HG12 ILE 19 18.84 +/- 0.55 0.000% * 0.0809% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 91 - HG LEU 73 15.99 +/- 0.33 0.000% * 0.0264% (0.27 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HG12 ILE 19 18.40 +/- 1.17 0.000% * 0.0549% (0.57 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HG LEU 73 15.62 +/- 0.48 0.000% * 0.0179% (0.18 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HG LEU 73 14.77 +/- 0.64 0.000% * 0.0079% (0.08 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HG12 ILE 19 19.94 +/- 0.80 0.000% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HG LEU 80 22.36 +/- 1.12 0.000% * 0.0376% (0.39 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HG LEU 80 23.65 +/- 0.95 0.000% * 0.0225% (0.23 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG12 ILE 19 25.49 +/- 0.45 0.000% * 0.0192% (0.20 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG LEU 73 21.26 +/- 0.52 0.000% * 0.0063% (0.06 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG LEU 80 22.72 +/- 1.15 0.000% * 0.0079% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 99 (0.74, 1.42, 27.25 ppm): 21 chemical-shift based assignments, quality = 1.0, support = 4.04, residual support = 168.8: * O T QD1 ILE 19 - HG12 ILE 19 2.16 +/- 0.00 97.386% * 98.4260% (1.00 10.00 4.04 168.83) = 99.999% kept T QD1 ILE 19 - HG LEU 73 5.87 +/- 0.46 0.286% * 0.3214% (0.33 10.00 0.02 5.43) = 0.001% QG1 VAL 43 - HG LEU 73 4.65 +/- 0.62 1.874% * 0.0156% (0.16 1.00 0.02 7.61) = 0.000% QG2 VAL 18 - HG12 ILE 19 6.61 +/- 0.41 0.129% * 0.0715% (0.73 1.00 0.02 22.31) = 0.000% T QD1 ILE 19 - HG LEU 80 9.83 +/- 0.84 0.013% * 0.4037% (0.41 10.00 0.02 0.02) = 0.000% QG2 VAL 18 - HG LEU 73 7.21 +/- 0.50 0.079% * 0.0233% (0.24 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HG LEU 80 7.90 +/- 0.88 0.052% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HG LEU 73 7.17 +/- 0.45 0.078% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HG LEU 80 8.73 +/- 0.96 0.028% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HG12 ILE 19 10.27 +/- 0.63 0.009% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HG12 ILE 19 11.21 +/- 0.39 0.005% * 0.0822% (0.84 1.00 0.02 0.02) = 0.000% T QD1 LEU 98 - HG12 ILE 19 13.83 +/- 0.76 0.002% * 0.1948% (0.20 10.00 0.02 0.02) = 0.000% QG2 THR 46 - HG LEU 73 9.95 +/- 0.31 0.010% * 0.0268% (0.27 1.00 0.02 0.02) = 0.000% T QD1 LEU 98 - HG LEU 80 12.59 +/- 0.95 0.003% * 0.0799% (0.08 10.00 0.02 0.02) = 0.000% QD1 LEU 98 - HG LEU 73 8.38 +/- 0.74 0.034% * 0.0064% (0.06 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HG12 ILE 19 11.59 +/- 0.72 0.004% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% QG2 VAL 18 - HG LEU 80 12.18 +/- 0.99 0.003% * 0.0293% (0.30 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HG LEU 73 12.79 +/- 0.53 0.002% * 0.0310% (0.32 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HG12 ILE 19 17.58 +/- 0.66 0.000% * 0.0950% (0.97 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HG LEU 80 13.56 +/- 0.83 0.002% * 0.0125% (0.13 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HG LEU 80 18.59 +/- 0.99 0.000% * 0.0390% (0.40 1.00 0.02 0.02) = 0.000% Distance limit 2.82 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 = 168.8: * O T HA ILE 19 - HG13 ILE 19 2.58 +/- 0.65 99.832% * 98.6722% (1.00 10.00 5.75 168.83) = 100.000% kept T HA ILE 19 - HG LEU 71 9.29 +/- 1.09 0.066% * 0.1414% (0.14 10.00 0.02 0.02) = 0.000% HA THR 26 - HG13 ILE 19 10.69 +/- 0.64 0.050% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% T HA CYS 53 - HG13 ILE 19 18.70 +/- 0.60 0.001% * 0.8849% (0.90 10.00 0.02 0.02) = 0.000% HA GLU- 25 - HG13 ILE 19 14.72 +/- 0.54 0.007% * 0.0911% (0.92 1.00 0.02 0.02) = 0.000% HA GLU- 25 - HG LEU 71 14.38 +/- 1.28 0.009% * 0.0131% (0.13 1.00 0.02 0.02) = 0.000% HA THR 26 - HG LEU 71 11.59 +/- 1.19 0.033% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% T HA CYS 53 - HG LEU 71 20.35 +/- 1.05 0.001% * 0.1268% (0.13 10.00 0.02 0.02) = 0.000% HA SER 82 - HG13 ILE 19 20.31 +/- 0.47 0.001% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HA SER 82 - HG LEU 71 20.44 +/- 1.19 0.001% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 101 (2.00, 1.25, 27.25 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 168.8: * O T HB ILE 19 - HG13 ILE 19 2.52 +/- 0.27 97.555% * 98.7569% (1.00 10.00 5.00 168.83) = 99.998% kept T HB ILE 19 - HG LEU 71 6.53 +/- 1.12 0.923% * 0.1416% (0.14 10.00 0.02 0.02) = 0.001% HB2 GLN 17 - HG13 ILE 19 6.38 +/- 0.85 0.731% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG13 ILE 19 7.05 +/- 0.80 0.251% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG LEU 71 8.25 +/- 1.66 0.488% * 0.0080% (0.08 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG13 ILE 19 14.49 +/- 1.44 0.003% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG13 ILE 19 15.08 +/- 0.72 0.002% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG13 ILE 19 13.45 +/- 2.55 0.007% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG LEU 71 11.72 +/- 1.23 0.018% * 0.0080% (0.08 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG LEU 71 12.88 +/- 1.21 0.008% * 0.0140% (0.14 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - HG13 ILE 19 25.12 +/- 0.54 0.000% * 0.4807% (0.49 10.00 0.02 0.02) = 0.000% QB GLU- 114 - HG13 ILE 19 21.02 +/- 0.82 0.000% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG LEU 71 12.33 +/- 0.99 0.009% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG LEU 71 15.82 +/- 1.48 0.002% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HG13 ILE 19 19.63 +/- 0.75 0.001% * 0.0406% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HG13 ILE 19 20.10 +/- 0.97 0.000% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - HG LEU 71 23.62 +/- 0.60 0.000% * 0.0689% (0.07 10.00 0.02 0.02) = 0.000% QB GLU- 114 - HG LEU 71 18.78 +/- 0.80 0.001% * 0.0140% (0.14 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HG LEU 71 18.98 +/- 1.06 0.001% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HG LEU 71 21.19 +/- 1.19 0.000% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 102 (1.42, 1.25, 27.25 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 168.8: * O T HG12 ILE 19 - HG13 ILE 19 1.75 +/- 0.00 98.943% * 97.7565% (1.00 10.00 5.31 168.83) = 99.999% kept T HG LEU 73 - HG LEU 71 4.78 +/- 1.26 0.945% * 0.0478% (0.05 10.00 0.02 0.02) = 0.000% T HG LEU 73 - HG13 ILE 19 6.77 +/- 0.84 0.045% * 0.3335% (0.34 10.00 0.02 5.43) = 0.000% T HG12 ILE 19 - HG LEU 71 7.64 +/- 1.57 0.032% * 0.1401% (0.14 10.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HG13 ILE 19 7.85 +/- 0.59 0.014% * 0.0553% (0.57 1.00 0.02 9.67) = 0.000% T HG LEU 80 - HG13 ILE 19 13.13 +/- 0.83 0.001% * 0.9582% (0.98 10.00 0.02 0.02) = 0.000% QB ALA 61 - HG13 ILE 19 10.60 +/- 0.68 0.002% * 0.0848% (0.87 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HG13 ILE 19 12.11 +/- 1.35 0.001% * 0.0710% (0.73 1.00 0.02 0.02) = 0.000% T HG LEU 80 - HG LEU 71 14.46 +/- 1.47 0.000% * 0.1374% (0.14 10.00 0.02 0.02) = 0.000% HB3 LEU 67 - HG LEU 71 9.89 +/- 1.07 0.004% * 0.0102% (0.10 1.00 0.02 0.02) = 0.000% QB LEU 98 - HG LEU 71 8.59 +/- 0.74 0.008% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HG13 ILE 19 14.19 +/- 0.63 0.000% * 0.0747% (0.76 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HG13 ILE 19 14.34 +/- 0.69 0.000% * 0.0514% (0.53 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HG LEU 71 11.82 +/- 1.33 0.001% * 0.0079% (0.08 1.00 0.02 0.02) = 0.000% QB LEU 98 - HG13 ILE 19 14.49 +/- 0.95 0.000% * 0.0302% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 110 - HG13 ILE 19 18.03 +/- 0.68 0.000% * 0.0969% (0.99 1.00 0.02 0.02) = 0.000% QB ALA 61 - HG LEU 71 13.08 +/- 0.87 0.001% * 0.0122% (0.12 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HG LEU 71 13.93 +/- 1.10 0.000% * 0.0074% (0.08 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HG LEU 71 15.55 +/- 1.29 0.000% * 0.0107% (0.11 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HG13 ILE 19 21.57 +/- 2.22 0.000% * 0.0593% (0.61 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HG LEU 71 17.18 +/- 2.38 0.000% * 0.0085% (0.09 1.00 0.02 0.02) = 0.000% QB ALA 110 - HG LEU 71 18.41 +/- 0.84 0.000% * 0.0139% (0.14 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HG LEU 71 15.85 +/- 1.40 0.000% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HG13 ILE 19 22.92 +/- 1.48 0.000% * 0.0244% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 103 (1.25, 1.25, 27.25 ppm): 2 diagonal assignments: * HG13 ILE 19 - HG13 ILE 19 (1.00) kept HG LEU 71 - HG LEU 71 (0.13) kept Peak 104 (0.74, 1.25, 27.25 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 3.92, residual support = 168.8: * O T QD1 ILE 19 - HG13 ILE 19 2.16 +/- 0.00 99.182% * 99.4572% (1.00 10.00 3.92 168.83) = 100.000% kept T QD1 ILE 19 - HG LEU 71 6.86 +/- 0.76 0.120% * 0.1426% (0.14 10.00 0.02 0.02) = 0.000% QG2 VAL 18 - HG13 ILE 19 6.47 +/- 0.33 0.146% * 0.0722% (0.73 1.00 0.02 22.31) = 0.000% QG1 VAL 41 - HG LEU 71 5.66 +/- 0.59 0.377% * 0.0044% (0.04 1.00 0.02 4.00) = 0.000% QG1 VAL 43 - HG LEU 71 6.93 +/- 0.72 0.112% * 0.0069% (0.07 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HG13 ILE 19 11.11 +/- 0.61 0.006% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HG13 ILE 19 10.35 +/- 0.65 0.009% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% QG2 VAL 18 - HG LEU 71 9.37 +/- 0.98 0.020% * 0.0104% (0.10 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HG13 ILE 19 11.71 +/- 0.68 0.004% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% QD1 LEU 98 - HG LEU 71 9.33 +/- 0.72 0.018% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HG LEU 71 12.05 +/- 0.62 0.004% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HG13 ILE 19 17.64 +/- 0.70 0.000% * 0.0960% (0.97 1.00 0.02 0.02) = 0.000% QD1 LEU 98 - HG13 ILE 19 13.89 +/- 0.88 0.002% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HG LEU 71 13.70 +/- 1.12 0.002% * 0.0119% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 105 (4.18, 0.74, 12.33 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.66, residual support = 168.8: * T HA ILE 19 - QD1 ILE 19 3.01 +/- 0.14 99.284% * 99.7561% (1.00 10.00 4.66 168.83) = 100.000% kept HA THR 26 - QD1 ILE 19 7.11 +/- 0.52 0.652% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HA GLU- 25 - QD1 ILE 19 10.61 +/- 0.50 0.055% * 0.0921% (0.92 1.00 0.02 0.02) = 0.000% HA CYS 53 - QD1 ILE 19 16.36 +/- 0.48 0.004% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% HA SER 82 - QD1 ILE 19 15.81 +/- 0.61 0.005% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.01 A, kept. Peak 106 (2.00, 0.74, 12.33 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 3.92, residual support = 168.8: * O T HB ILE 19 - QD1 ILE 19 3.01 +/- 0.08 98.341% * 99.4654% (1.00 10.00 3.92 168.83) = 99.999% kept QB GLU- 15 - QD1 ILE 19 6.96 +/- 0.74 0.800% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QD1 ILE 19 6.95 +/- 0.62 0.766% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QD1 ILE 19 10.77 +/- 0.57 0.050% * 0.0760% (0.76 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QD1 ILE 19 13.79 +/- 1.08 0.012% * 0.0986% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QD1 ILE 19 12.91 +/- 2.01 0.024% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% QB GLU- 114 - QD1 ILE 19 18.46 +/- 0.58 0.002% * 0.0986% (0.99 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - QD1 ILE 19 17.77 +/- 0.59 0.002% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - QD1 ILE 19 17.97 +/- 0.65 0.002% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - QD1 ILE 19 21.99 +/- 0.30 0.001% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 107 (1.42, 0.74, 12.33 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.04, residual support = 168.8: * O T HG12 ILE 19 - QD1 ILE 19 2.16 +/- 0.00 99.539% * 97.8860% (1.00 10.00 4.04 168.83) = 99.999% kept T HG LEU 73 - QD1 ILE 19 5.87 +/- 0.46 0.291% * 0.3339% (0.34 10.00 0.02 5.43) = 0.001% T HG LEU 80 - QD1 ILE 19 9.83 +/- 0.84 0.013% * 0.9595% (0.98 10.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 ILE 19 6.70 +/- 0.60 0.131% * 0.0554% (0.57 1.00 0.02 9.67) = 0.000% T QB LEU 98 - QD1 ILE 19 12.31 +/- 0.48 0.003% * 0.3021% (0.31 10.00 0.02 0.02) = 0.000% QB ALA 61 - QD1 ILE 19 10.16 +/- 0.55 0.010% * 0.0849% (0.87 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QD1 ILE 19 10.90 +/- 0.68 0.007% * 0.0748% (0.76 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QD1 ILE 19 11.81 +/- 1.02 0.004% * 0.0711% (0.73 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - QD1 ILE 19 13.60 +/- 0.52 0.002% * 0.0515% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 110 - QD1 ILE 19 15.72 +/- 0.55 0.001% * 0.0970% (0.99 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD1 ILE 19 19.18 +/- 1.97 0.000% * 0.0594% (0.61 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD1 ILE 19 19.35 +/- 0.78 0.000% * 0.0244% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 108 (1.25, 0.74, 12.33 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 3.92, residual support = 168.8: * O T HG13 ILE 19 - QD1 ILE 19 2.16 +/- 0.00 99.777% * 98.6077% (1.00 10.00 3.92 168.83) = 99.999% kept T HG LEU 71 - QD1 ILE 19 6.86 +/- 0.76 0.121% * 0.8843% (0.90 10.00 0.02 0.02) = 0.001% QG2 THR 39 - QD1 ILE 19 8.45 +/- 0.45 0.030% * 0.0824% (0.84 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - QD1 ILE 19 8.69 +/- 0.59 0.026% * 0.0910% (0.92 1.00 0.02 9.67) = 0.000% QB ALA 34 - QD1 ILE 19 7.98 +/- 0.36 0.041% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - QD1 ILE 19 12.73 +/- 0.79 0.003% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 91 - QD1 ILE 19 15.61 +/- 0.56 0.001% * 0.0824% (0.84 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - QD1 ILE 19 16.07 +/- 0.83 0.001% * 0.0933% (0.95 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - QD1 ILE 19 15.62 +/- 0.57 0.001% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD1 ILE 19 16.30 +/- 0.71 0.001% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - QD1 ILE 19 22.10 +/- 0.37 0.000% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 109 (0.74, 0.74, 12.33 ppm): 1 diagonal assignment: * QD1 ILE 19 - QD1 ILE 19 (1.00) kept Peak 110 (4.63, 4.63, 51.23 ppm): 1 diagonal assignment: * HA ALA 20 - HA ALA 20 (1.00) kept Peak 111 (1.14, 4.63, 51.23 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 2.31, residual support = 15.2: * O T QB ALA 20 - HA ALA 20 2.12 +/- 0.01 99.996% * 99.6998% (1.00 10.00 2.31 15.25) = 100.000% kept HB3 LEU 31 - HA ALA 20 13.39 +/- 0.46 0.002% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - HA ALA 20 14.14 +/- 0.47 0.001% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HA ALA 20 17.35 +/- 0.62 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - HA ALA 20 22.50 +/- 1.16 0.000% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HA ALA 20 18.07 +/- 0.48 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HA ALA 20 21.45 +/- 1.29 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 112 (4.63, 1.14, 19.25 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 2.31, residual support = 15.2: * O T HA ALA 20 - QB ALA 20 2.12 +/- 0.01 99.993% * 99.9427% (1.00 10.00 2.31 15.25) = 100.000% kept HA LEU 71 - QB ALA 20 10.57 +/- 0.32 0.007% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HA LYS+ 102 - QB ALA 20 20.32 +/- 0.43 0.000% * 0.0198% (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 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 = 2.67, residual support = 28.2: * O T HB2 CYS 21 - HA CYS 21 2.85 +/- 0.26 99.986% * 99.9059% (1.00 10.00 2.67 28.25) = 100.000% kept HB2 PHE 45 - HA CYS 21 12.90 +/- 0.42 0.014% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% QE LYS+ 111 - HA CYS 21 23.97 +/- 0.48 0.000% * 0.0566% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.01 A, kept. Peak 116 (2.60, 4.59, 57.78 ppm): 2 chemical-shift based assignments, quality = 0.687, support = 2.39, residual support = 28.2: * O T HB3 CYS 21 - HA CYS 21 2.42 +/- 0.07 99.999% * 99.9348% (0.69 10.00 2.39 28.25) = 100.000% kept HG2 MET 96 - HA CYS 21 16.03 +/- 0.87 0.001% * 0.0652% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 118 (3.08, 3.08, 28.30 ppm): 1 diagonal assignment: * HB2 CYS 21 - HB2 CYS 21 (1.00) kept Peak 119 (2.60, 3.08, 28.30 ppm): 2 chemical-shift based assignments, quality = 0.687, support = 2.32, residual support = 28.2: * O T HB3 CYS 21 - HB2 CYS 21 1.75 +/- 0.00 100.000% * 99.9348% (0.69 10.00 2.32 28.25) = 100.000% kept HG2 MET 96 - HB2 CYS 21 13.96 +/- 0.73 0.000% * 0.0652% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 0 structures by 0.00 A, kept. Peak 121 (3.08, 2.60, 28.30 ppm): 3 chemical-shift based assignments, quality = 0.687, support = 2.32, residual support = 28.2: * O T HB2 CYS 21 - HB3 CYS 21 1.75 +/- 0.00 99.999% * 99.9059% (0.69 10.00 2.32 28.25) = 100.000% kept HB2 PHE 45 - HB3 CYS 21 11.59 +/- 0.47 0.001% * 0.0375% (0.26 1.00 0.02 0.02) = 0.000% QE LYS+ 111 - HB3 CYS 21 23.26 +/- 0.52 0.000% * 0.0566% (0.39 1.00 0.02 0.02) = 0.000% Distance limit 2.51 A violated in 0 structures by 0.00 A, kept. Peak 122 (2.60, 2.60, 28.30 ppm): 1 diagonal assignment: * HB3 CYS 21 - HB3 CYS 21 (0.47) kept Peak 123 (4.68, 4.68, 56.96 ppm): 1 diagonal assignment: * HA HIS 22 - HA HIS 22 (0.89) kept Peak 124 (3.50, 4.68, 56.96 ppm): 3 chemical-shift based assignments, quality = 0.757, support = 2.29, residual support = 32.9: * O T HB2 HIS 22 - HA HIS 22 2.53 +/- 0.21 100.000% * 99.8331% (0.76 10.00 2.29 32.91) = 100.000% kept HA LEU 63 - HA HIS 22 21.10 +/- 0.58 0.000% * 0.1244% (0.94 1.00 0.02 0.02) = 0.000% HA2 GLY 101 - HA HIS 22 24.53 +/- 1.97 0.000% * 0.0425% (0.32 1.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 125 (3.24, 4.68, 56.96 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 3.44, residual support = 32.9: * O T HB3 HIS 22 - HA HIS 22 2.95 +/- 0.19 99.999% * 99.9165% (0.95 10.00 3.44 32.91) = 100.000% kept HD3 ARG+ 54 - HA HIS 22 20.80 +/- 2.11 0.001% * 0.0835% (0.79 1.00 0.02 0.02) = 0.000% Distance limit 4.07 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 = 32.9: * O T HA HIS 22 - HB2 HIS 22 2.53 +/- 0.21 99.996% * 99.7956% (0.76 10.00 2.29 32.91) = 100.000% kept HA VAL 43 - HB2 HIS 22 14.75 +/- 0.50 0.003% * 0.0998% (0.76 1.00 0.02 0.02) = 0.000% HA ASN 69 - HB2 HIS 22 22.57 +/- 0.97 0.000% * 0.1046% (0.79 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 127 (3.50, 3.50, 29.58 ppm): 1 diagonal assignment: * HB2 HIS 22 - HB2 HIS 22 (0.64) kept Peak 128 (3.24, 3.50, 29.58 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 4.26, residual support = 32.9: * O T HB3 HIS 22 - HB2 HIS 22 1.75 +/- 0.00 100.000% * 99.9165% (0.80 10.00 4.26 32.91) = 100.000% kept HD3 ARG+ 54 - HB2 HIS 22 22.38 +/- 2.27 0.000% * 0.0835% (0.67 1.00 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 129 (4.68, 3.24, 29.58 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 3.44, residual support = 32.9: * O T HA HIS 22 - HB3 HIS 22 2.95 +/- 0.19 99.991% * 99.7956% (0.95 10.00 3.44 32.91) = 100.000% kept HA VAL 43 - HB3 HIS 22 14.30 +/- 0.34 0.008% * 0.0998% (0.95 1.00 0.02 0.02) = 0.000% HA ASN 69 - HB3 HIS 22 21.71 +/- 0.79 0.001% * 0.1046% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 130 (3.50, 3.24, 29.58 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 4.26, residual support = 32.9: * O T HB2 HIS 22 - HB3 HIS 22 1.75 +/- 0.00 100.000% * 99.8331% (0.80 10.00 4.26 32.91) = 100.000% kept HA LEU 63 - HB3 HIS 22 22.29 +/- 0.67 0.000% * 0.1244% (1.00 1.00 0.02 0.02) = 0.000% HA2 GLY 101 - HB3 HIS 22 25.16 +/- 2.14 0.000% * 0.0425% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 131 (3.24, 3.24, 29.58 ppm): 1 diagonal assignment: * HB3 HIS 22 - HB3 HIS 22 (1.00) kept Peak 132 (4.83, 4.83, 58.62 ppm): 1 diagonal assignment: * HA THR 23 - HA THR 23 (0.64) kept Peak 133 (1.28, 4.83, 58.62 ppm): 7 chemical-shift based assignments, quality = 0.801, support = 3.25, residual support = 19.4: * O T QG2 THR 23 - HA THR 23 2.18 +/- 0.24 99.984% * 99.3383% (0.80 10.00 3.25 19.40) = 100.000% kept T QB ALA 91 - HA THR 23 14.84 +/- 0.97 0.002% * 0.2212% (0.18 10.00 0.02 0.02) = 0.000% QG2 THR 77 - HA THR 23 10.65 +/- 0.71 0.012% * 0.0276% (0.22 1.00 0.02 0.02) = 0.000% QB ALA 34 - HA THR 23 14.47 +/- 0.23 0.002% * 0.0830% (0.67 1.00 0.02 0.02) = 0.000% T QG2 THR 39 - HA THR 23 17.51 +/- 0.40 0.000% * 0.2212% (0.18 10.00 0.02 0.02) = 0.000% QG2 ILE 56 - HA THR 23 16.91 +/- 1.05 0.001% * 0.0643% (0.52 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA THR 23 24.99 +/- 0.44 0.000% * 0.0445% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.01 A, kept. Peak 134 (4.83, 1.28, 21.81 ppm): 12 chemical-shift based assignments, quality = 0.772, support = 3.25, residual support = 19.4: * O T HA THR 23 - QG2 THR 23 2.18 +/- 0.24 49.423% * 94.1523% (0.80 10.00 3.25 19.40) = 94.582% kept O HB THR 23 - QG2 THR 23 2.15 +/- 0.01 50.200% * 5.3094% (0.28 1.00 3.25 19.40) = 5.417% kept HA LEU 80 - QG2 THR 23 6.32 +/- 0.76 0.114% * 0.0483% (0.41 1.00 0.02 4.05) = 0.000% HA ASP- 78 - QB ALA 91 6.86 +/- 2.34 0.256% * 0.0123% (0.10 1.00 0.02 0.02) = 0.000% HA ASP- 78 - QG2 THR 23 11.08 +/- 0.88 0.003% * 0.1165% (0.99 1.00 0.02 0.02) = 0.000% T HA THR 23 - QB ALA 91 14.84 +/- 0.97 0.001% * 0.0990% (0.08 10.00 0.02 0.02) = 0.000% T HA THR 23 - QG2 THR 39 17.51 +/- 0.40 0.000% * 0.2096% (0.18 10.00 0.02 0.02) = 0.000% HA LEU 80 - QB ALA 91 10.87 +/- 1.02 0.004% * 0.0051% (0.04 1.00 0.02 0.02) = 0.000% HB THR 23 - QG2 THR 39 17.09 +/- 0.58 0.000% * 0.0073% (0.06 1.00 0.02 0.02) = 0.000% HA LEU 80 - QG2 THR 39 18.61 +/- 0.60 0.000% * 0.0108% (0.09 1.00 0.02 0.02) = 0.000% HA ASP- 78 - QG2 THR 39 22.28 +/- 0.39 0.000% * 0.0259% (0.22 1.00 0.02 0.02) = 0.000% HB THR 23 - QB ALA 91 16.89 +/- 0.86 0.000% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 135 (1.28, 1.28, 21.81 ppm): 3 diagonal assignments: * QG2 THR 23 - QG2 THR 23 (1.00) kept QG2 THR 39 - QG2 THR 39 (0.05) kept QB ALA 91 - QB ALA 91 (0.02) kept Peak 136 (3.77, 3.77, 66.14 ppm): 1 diagonal assignment: * HA VAL 24 - HA VAL 24 (1.00) kept Peak 137 (1.10, 3.77, 66.14 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.41, residual support = 65.6: * O T QG1 VAL 24 - HA VAL 24 2.55 +/- 0.36 99.968% * 99.7332% (1.00 10.00 3.41 65.61) = 100.000% kept HB3 LEU 31 - HA VAL 24 10.30 +/- 0.34 0.031% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HA VAL 24 18.26 +/- 0.30 0.001% * 0.0833% (0.84 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HA VAL 24 23.86 +/- 0.59 0.000% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HA VAL 24 28.20 +/- 1.23 0.000% * 0.0978% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.07 A, kept. Peak 138 (3.77, 1.10, 23.10 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.41, residual support = 65.6: * O T HA VAL 24 - QG1 VAL 24 2.55 +/- 0.36 99.998% * 99.8757% (1.00 10.00 3.41 65.61) = 100.000% kept HA LYS+ 38 - QG1 VAL 24 18.47 +/- 0.48 0.001% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 61 - QG1 VAL 24 18.25 +/- 0.77 0.001% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HD2 PRO 68 - QG1 VAL 24 22.01 +/- 1.15 0.000% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.02 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 = 5.18, residual support = 127.3: * O T HB2 GLU- 25 - HA GLU- 25 2.96 +/- 0.03 99.965% * 99.2829% (1.00 10.00 5.18 127.34) = 100.000% kept T HB2 GLU- 25 - HA SER 82 12.32 +/- 0.73 0.021% * 0.3216% (0.32 10.00 0.02 0.02) = 0.000% HB2 MET 96 - HA GLU- 25 15.78 +/- 0.32 0.004% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% QG GLN 17 - HA GLU- 25 19.04 +/- 1.53 0.002% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HA SER 82 15.54 +/- 0.38 0.005% * 0.0182% (0.18 1.00 0.02 0.02) = 0.000% HB VAL 70 - HA GLU- 25 21.20 +/- 0.46 0.001% * 0.0939% (0.95 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA GLU- 25 21.03 +/- 0.24 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% QG GLN 17 - HA SER 82 22.77 +/- 1.13 0.001% * 0.0315% (0.32 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA GLU- 25 21.13 +/- 1.27 0.001% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HB VAL 70 - HA SER 82 25.00 +/- 0.50 0.000% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA SER 82 28.14 +/- 0.31 0.000% * 0.0110% (0.11 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA SER 82 26.42 +/- 1.11 0.000% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 142 (2.01, 4.18, 61.45 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 127.3: * O T HB3 GLU- 25 - HA GLU- 25 2.77 +/- 0.05 99.851% * 98.0202% (1.00 10.00 5.00 127.34) = 100.000% kept T HB3 GLU- 25 - HA SER 82 12.02 +/- 1.09 0.017% * 0.3175% (0.32 10.00 0.02 0.02) = 0.000% T HB ILE 19 - HA GLU- 25 13.93 +/- 0.32 0.006% * 0.7491% (0.76 10.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA GLU- 25 8.82 +/- 0.86 0.118% * 0.0244% (0.25 1.00 0.02 0.02) = 0.000% T HB ILE 19 - HA SER 82 18.80 +/- 0.37 0.001% * 0.2427% (0.25 10.00 0.02 0.02) = 0.000% QB GLU- 15 - HA GLU- 25 18.48 +/- 1.44 0.001% * 0.0927% (0.95 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA GLU- 25 20.42 +/- 0.59 0.001% * 0.0927% (0.95 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA SER 82 16.45 +/- 1.00 0.003% * 0.0079% (0.08 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HA GLU- 25 25.14 +/- 0.55 0.000% * 0.0819% (0.84 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HA SER 82 22.12 +/- 0.72 0.000% * 0.0265% (0.27 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA GLU- 25 25.86 +/- 1.41 0.000% * 0.0595% (0.61 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA GLU- 25 26.56 +/- 0.69 0.000% * 0.0673% (0.69 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA SER 82 24.12 +/- 0.61 0.000% * 0.0300% (0.31 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA SER 82 24.32 +/- 0.97 0.000% * 0.0300% (0.31 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA GLU- 25 30.01 +/- 0.40 0.000% * 0.0879% (0.90 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA SER 82 25.63 +/- 0.77 0.000% * 0.0285% (0.29 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA SER 82 30.77 +/- 1.01 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA SER 82 30.48 +/- 0.88 0.000% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 143 (2.52, 4.18, 61.45 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 127.3: * O T HG2 GLU- 25 - HA GLU- 25 2.16 +/- 0.26 99.979% * 99.4877% (1.00 10.00 4.31 127.34) = 100.000% kept T HG2 GLU- 25 - HA SER 82 12.10 +/- 0.86 0.005% * 0.3223% (0.32 10.00 0.02 0.02) = 0.000% HB3 TRP 87 - HA SER 82 9.77 +/- 0.15 0.015% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% HB3 TRP 87 - HA GLU- 25 15.92 +/- 0.77 0.001% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HB3 PHE 95 - HA GLU- 25 20.41 +/- 0.22 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HB3 PHE 95 - HA SER 82 19.10 +/- 0.46 0.000% * 0.0110% (0.11 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HA GLU- 25 32.76 +/- 0.63 0.000% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HG2 GLN 116 - HA GLU- 25 31.42 +/- 0.68 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HA SER 82 30.67 +/- 0.65 0.000% * 0.0121% (0.12 1.00 0.02 0.02) = 0.000% HG2 GLN 116 - HA SER 82 29.69 +/- 0.67 0.000% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 144 (2.33, 4.18, 61.45 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 3.72, residual support = 127.3: * O T HG3 GLU- 25 - HA GLU- 25 3.37 +/- 0.09 99.796% * 99.2510% (1.00 10.00 3.72 127.34) = 100.000% kept T HG3 GLU- 25 - HA SER 82 12.82 +/- 0.72 0.035% * 0.3215% (0.32 10.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HA SER 82 10.59 +/- 0.38 0.109% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HA GLU- 25 13.59 +/- 0.69 0.025% * 0.0602% (0.61 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA GLU- 25 15.34 +/- 1.35 0.013% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HA SER 82 15.44 +/- 2.01 0.015% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HA SER 82 19.59 +/- 1.22 0.003% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HA GLU- 25 25.97 +/- 0.96 0.000% * 0.0939% (0.95 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HA GLU- 25 23.26 +/- 1.22 0.001% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HA GLU- 25 25.10 +/- 0.83 0.001% * 0.0522% (0.53 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HA SER 82 21.91 +/- 0.89 0.001% * 0.0169% (0.17 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA SER 82 24.66 +/- 1.12 0.001% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HA GLU- 25 28.58 +/- 0.81 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HA SER 82 27.47 +/- 0.72 0.000% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.26 A, kept. Peak 145 (4.18, 2.20, 28.95 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.18, residual support = 127.3: * O T HA GLU- 25 - HB2 GLU- 25 2.96 +/- 0.03 99.973% * 99.2383% (1.00 10.00 5.18 127.34) = 100.000% kept T HA SER 82 - HB2 GLU- 25 12.32 +/- 0.73 0.021% * 0.6019% (0.61 10.00 0.02 0.02) = 0.000% HA ILE 19 - HB2 GLU- 25 14.97 +/- 0.48 0.006% * 0.0916% (0.92 1.00 0.02 0.02) = 0.000% HA CYS 53 - HB2 GLU- 25 25.18 +/- 0.60 0.000% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.47 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 = 5.18, residual support = 127.3: * O T HB3 GLU- 25 - HB2 GLU- 25 1.75 +/- 0.00 99.994% * 97.2368% (1.00 10.00 5.18 127.34) = 100.000% kept HG3 GLN 30 - HB2 GLU- 25 9.13 +/- 0.78 0.006% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% T QB GLU- 15 - HB2 GLU- 25 18.52 +/- 1.22 0.000% * 0.9198% (0.95 10.00 0.02 0.02) = 0.000% T HB2 GLN 17 - HB2 GLU- 25 20.31 +/- 0.68 0.000% * 0.9198% (0.95 10.00 0.02 0.02) = 0.000% HB ILE 19 - HB2 GLU- 25 14.20 +/- 0.50 0.000% * 0.0743% (0.76 1.00 0.02 0.02) = 0.000% T HB3 PRO 68 - HB2 GLU- 25 26.56 +/- 1.54 0.000% * 0.5898% (0.61 10.00 0.02 0.02) = 0.000% QB GLU- 114 - HB2 GLU- 25 26.83 +/- 0.55 0.000% * 0.0812% (0.84 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HB2 GLU- 25 27.38 +/- 0.54 0.000% * 0.0668% (0.69 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB2 GLU- 25 31.73 +/- 0.39 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 = 4.49, residual support = 127.3: * O T HG2 GLU- 25 - HB2 GLU- 25 2.86 +/- 0.23 99.998% * 99.8559% (1.00 10.00 4.49 127.34) = 100.000% kept HB3 TRP 87 - HB2 GLU- 25 18.10 +/- 0.82 0.002% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HB3 PHE 95 - HB2 GLU- 25 22.14 +/- 0.26 0.001% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HB2 GLU- 25 34.16 +/- 0.69 0.000% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HG2 GLN 116 - HB2 GLU- 25 32.80 +/- 0.74 0.000% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 149 (2.33, 2.20, 28.95 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.91, residual support = 127.3: * O T HG3 GLU- 25 - HB2 GLU- 25 2.73 +/- 0.09 99.988% * 99.6757% (1.00 10.00 3.91 127.34) = 100.000% kept HB2 GLU- 79 - HB2 GLU- 25 13.28 +/- 0.90 0.008% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HB2 GLU- 25 16.25 +/- 1.49 0.003% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HB2 GLU- 25 27.03 +/- 0.88 0.000% * 0.0943% (0.95 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HB2 GLU- 25 24.58 +/- 1.31 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HB2 GLU- 25 26.73 +/- 0.92 0.000% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HB2 GLU- 25 29.45 +/- 0.80 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 150 (4.18, 2.01, 28.95 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 127.3: * O T HA GLU- 25 - HB3 GLU- 25 2.77 +/- 0.05 99.979% * 98.4268% (1.00 10.00 5.00 127.34) = 100.000% kept T HA SER 82 - HB3 GLU- 25 12.02 +/- 1.09 0.017% * 0.5970% (0.61 10.00 0.02 0.02) = 0.000% T HA ILE 19 - HB3 GLU- 25 15.47 +/- 0.52 0.003% * 0.9086% (0.92 10.00 0.02 0.02) = 0.000% HA CYS 53 - HB3 GLU- 25 25.38 +/- 0.61 0.000% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 151 (2.20, 2.01, 28.95 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.18, residual support = 127.3: * O T HB2 GLU- 25 - HB3 GLU- 25 1.75 +/- 0.00 100.000% * 98.0062% (1.00 10.00 5.18 127.34) = 100.000% kept T QG GLN 17 - HB3 GLU- 25 19.35 +/- 1.69 0.000% * 0.9607% (0.98 10.00 0.02 0.02) = 0.000% T HB VAL 70 - HB3 GLU- 25 22.72 +/- 0.87 0.000% * 0.9271% (0.95 10.00 0.02 0.02) = 0.000% HB2 MET 96 - HB3 GLU- 25 17.96 +/- 0.34 0.000% * 0.0555% (0.57 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HB3 GLU- 25 22.72 +/- 0.78 0.000% * 0.0334% (0.34 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HB3 GLU- 25 23.22 +/- 1.40 0.000% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 152 (2.01, 2.01, 28.95 ppm): 1 diagonal assignment: * HB3 GLU- 25 - HB3 GLU- 25 (1.00) kept Peak 153 (2.52, 2.01, 28.95 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 127.3: * O T HG2 GLU- 25 - HB3 GLU- 25 2.82 +/- 0.11 99.998% * 99.8559% (1.00 10.00 4.44 127.34) = 100.000% kept HB3 TRP 87 - HB3 GLU- 25 17.95 +/- 0.94 0.002% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HB3 PHE 95 - HB3 GLU- 25 22.28 +/- 0.24 0.000% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HB3 GLU- 25 34.36 +/- 0.65 0.000% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HG2 GLN 116 - HB3 GLU- 25 33.02 +/- 0.76 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 154 (2.33, 2.01, 28.95 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.87, residual support = 127.3: * O T HG3 GLU- 25 - HB3 GLU- 25 2.31 +/- 0.05 99.996% * 99.2075% (1.00 10.00 3.87 127.34) = 100.000% kept HB2 GLU- 79 - HB3 GLU- 25 13.51 +/- 0.98 0.003% * 0.0602% (0.61 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HB3 GLU- 25 16.44 +/- 1.43 0.001% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% T QG GLU- 114 - HB3 GLU- 25 26.80 +/- 0.87 0.000% * 0.5220% (0.53 10.00 0.02 0.02) = 0.000% HG2 PRO 52 - HB3 GLU- 25 27.12 +/- 1.19 0.000% * 0.0938% (0.95 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HB3 GLU- 25 24.60 +/- 1.15 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HB3 GLU- 25 29.76 +/- 0.81 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 155 (4.18, 2.52, 37.82 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 127.3: * O T HA GLU- 25 - HG2 GLU- 25 2.16 +/- 0.26 99.995% * 99.2383% (1.00 10.00 4.31 127.34) = 100.000% kept T HA SER 82 - HG2 GLU- 25 12.10 +/- 0.86 0.005% * 0.6019% (0.61 10.00 0.02 0.02) = 0.000% HA ILE 19 - HG2 GLU- 25 16.79 +/- 0.48 0.001% * 0.0916% (0.92 1.00 0.02 0.02) = 0.000% HA CYS 53 - HG2 GLU- 25 26.27 +/- 0.65 0.000% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.56 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 = 4.49, residual support = 127.3: * O T HB2 GLU- 25 - HG2 GLU- 25 2.86 +/- 0.23 99.996% * 99.7000% (1.00 10.00 4.49 127.34) = 100.000% kept HB2 MET 96 - HG2 GLU- 25 17.68 +/- 0.37 0.002% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% QG GLN 17 - HG2 GLU- 25 20.46 +/- 1.52 0.001% * 0.0977% (0.98 1.00 0.02 0.02) = 0.000% HB VAL 70 - HG2 GLU- 25 22.89 +/- 0.45 0.000% * 0.0943% (0.95 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HG2 GLU- 25 21.91 +/- 0.66 0.001% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HG2 GLU- 25 22.23 +/- 1.25 0.001% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 157 (2.01, 2.52, 37.82 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 127.3: * O T HB3 GLU- 25 - HG2 GLU- 25 2.82 +/- 0.11 99.943% * 99.4104% (1.00 10.00 4.44 127.34) = 100.000% kept HG3 GLN 30 - HG2 GLU- 25 10.27 +/- 0.84 0.051% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HB ILE 19 - HG2 GLU- 25 15.63 +/- 0.50 0.004% * 0.0760% (0.76 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG2 GLU- 25 19.63 +/- 1.44 0.001% * 0.0940% (0.95 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG2 GLU- 25 22.08 +/- 0.72 0.000% * 0.0940% (0.95 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG2 GLU- 25 26.89 +/- 0.56 0.000% * 0.0830% (0.84 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG2 GLU- 25 27.42 +/- 1.34 0.000% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG2 GLU- 25 28.16 +/- 0.55 0.000% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG2 GLU- 25 32.01 +/- 0.47 0.000% * 0.0892% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 158 (2.52, 2.52, 37.82 ppm): 1 diagonal assignment: * HG2 GLU- 25 - HG2 GLU- 25 (1.00) kept Peak 159 (2.33, 2.52, 37.82 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 127.3: * O T HG3 GLU- 25 - HG2 GLU- 25 1.75 +/- 0.00 99.999% * 99.6757% (1.00 10.00 3.31 127.34) = 100.000% kept HB2 GLU- 79 - HG2 GLU- 25 15.11 +/- 0.78 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HG2 GLU- 25 15.73 +/- 1.64 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HG2 GLU- 25 27.90 +/- 0.96 0.000% * 0.0943% (0.95 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HG2 GLU- 25 25.07 +/- 1.32 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HG2 GLU- 25 26.88 +/- 0.90 0.000% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HG2 GLU- 25 30.59 +/- 0.84 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 160 (4.18, 2.33, 37.82 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.72, residual support = 127.3: * O T HA GLU- 25 - HG3 GLU- 25 3.37 +/- 0.09 99.960% * 98.4268% (1.00 10.00 3.72 127.34) = 100.000% kept T HA SER 82 - HG3 GLU- 25 12.82 +/- 0.72 0.035% * 0.5970% (0.61 10.00 0.02 0.02) = 0.000% T HA ILE 19 - HG3 GLU- 25 17.35 +/- 0.39 0.005% * 0.9086% (0.92 10.00 0.02 0.02) = 0.000% HA CYS 53 - HG3 GLU- 25 27.22 +/- 0.59 0.000% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.19 A, kept. Peak 161 (2.20, 2.33, 37.82 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.91, residual support = 127.3: * O T HB2 GLU- 25 - HG3 GLU- 25 2.73 +/- 0.09 99.998% * 99.7000% (1.00 10.00 3.91 127.34) = 100.000% kept QG GLN 17 - HG3 GLU- 25 20.96 +/- 1.59 0.001% * 0.0977% (0.98 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HG3 GLU- 25 19.12 +/- 0.32 0.001% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 70 - HG3 GLU- 25 24.04 +/- 0.51 0.000% * 0.0943% (0.95 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HG3 GLU- 25 23.03 +/- 0.32 0.000% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HG3 GLU- 25 23.57 +/- 1.25 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.23 A, kept. Peak 162 (2.01, 2.33, 37.82 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.87, residual support = 127.3: * O T HB3 GLU- 25 - HG3 GLU- 25 2.31 +/- 0.05 99.989% * 98.6730% (1.00 10.00 3.87 127.34) = 100.000% kept HG3 GLN 30 - HG3 GLU- 25 11.01 +/- 0.87 0.010% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HB ILE 19 - HG3 GLU- 25 16.38 +/- 0.39 0.001% * 0.0754% (0.76 1.00 0.02 0.02) = 0.000% T QB GLU- 114 - HG3 GLU- 25 28.11 +/- 0.53 0.000% * 0.8242% (0.84 10.00 0.02 0.02) = 0.000% QB GLU- 15 - HG3 GLU- 25 20.17 +/- 1.46 0.000% * 0.0933% (0.95 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG3 GLU- 25 22.65 +/- 0.69 0.000% * 0.0933% (0.95 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG3 GLU- 25 28.35 +/- 1.55 0.000% * 0.0598% (0.61 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG3 GLU- 25 29.15 +/- 0.74 0.000% * 0.0678% (0.69 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG3 GLU- 25 33.30 +/- 0.40 0.000% * 0.0885% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.00 A, kept. Peak 163 (2.52, 2.33, 37.82 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 127.3: * O T HG2 GLU- 25 - HG3 GLU- 25 1.75 +/- 0.00 100.000% * 99.8559% (1.00 10.00 3.31 127.34) = 100.000% kept HB3 TRP 87 - HG3 GLU- 25 18.92 +/- 0.88 0.000% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HB3 PHE 95 - HG3 GLU- 25 23.73 +/- 0.24 0.000% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HG3 GLU- 25 36.00 +/- 0.67 0.000% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HG2 GLN 116 - HG3 GLU- 25 34.65 +/- 0.71 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 = 3.15, residual support = 35.6: * O T HB THR 26 - HA THR 26 2.92 +/- 0.02 100.000% * 99.8279% (1.00 10.00 3.15 35.58) = 100.000% kept HA ASP- 62 - HA THR 26 23.91 +/- 0.54 0.000% * 0.0922% (0.92 1.00 0.02 0.02) = 0.000% HA SER 117 - HA THR 26 30.37 +/- 0.43 0.000% * 0.0799% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.52 A, kept. Peak 167 (1.50, 4.15, 66.74 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 3.15, residual support = 35.6: * O T QG2 THR 26 - HA THR 26 2.86 +/- 0.05 99.987% * 99.3101% (1.00 10.00 3.15 35.58) = 100.000% kept HB2 LYS+ 74 - HA THR 26 13.56 +/- 0.48 0.009% * 0.0891% (0.90 1.00 0.02 0.02) = 0.000% T HB3 LEU 40 - HA THR 26 18.30 +/- 0.75 0.002% * 0.2761% (0.28 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA THR 26 22.07 +/- 1.52 0.001% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HA THR 26 23.75 +/- 0.64 0.000% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA THR 26 26.15 +/- 1.90 0.000% * 0.0958% (0.97 1.00 0.02 0.02) = 0.000% HG LEU 104 - HA THR 26 21.40 +/- 0.47 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - HA THR 26 26.11 +/- 1.27 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 120 - HA THR 26 25.06 +/- 0.47 0.000% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% HG LEU 115 - HA THR 26 27.19 +/- 1.11 0.000% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.95 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 = 3.15, residual support = 35.6: * O T HA THR 26 - HB THR 26 2.92 +/- 0.02 99.733% * 99.6617% (1.00 10.00 3.15 35.58) = 100.000% kept HA ASN 28 - HB THR 26 8.08 +/- 0.07 0.225% * 0.0308% (0.31 1.00 0.02 0.15) = 0.000% HA ILE 19 - HB THR 26 11.03 +/- 0.44 0.036% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HA ALA 34 - HB THR 26 15.43 +/- 0.29 0.005% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HB THR 26 20.72 +/- 2.54 0.001% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HA CYS 53 - HB THR 26 22.49 +/- 0.59 0.000% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HB THR 26 29.68 +/- 0.55 0.000% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% HA LEU 115 - HB THR 26 25.62 +/- 0.58 0.000% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.52 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 = 35.6: * O T QG2 THR 26 - HB THR 26 2.17 +/- 0.00 99.997% * 99.4369% (1.00 10.00 3.00 35.58) = 100.000% kept HB2 LYS+ 74 - HB THR 26 12.65 +/- 0.63 0.003% * 0.0892% (0.90 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB THR 26 21.99 +/- 1.58 0.000% * 0.0986% (0.99 1.00 0.02 0.02) = 0.000% T QB ALA 120 - HB THR 26 25.73 +/- 0.48 0.000% * 0.1346% (0.14 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - HB THR 26 19.96 +/- 0.84 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HB THR 26 24.17 +/- 0.71 0.000% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB THR 26 27.06 +/- 1.86 0.000% * 0.0960% (0.97 1.00 0.02 0.02) = 0.000% HG LEU 104 - HB THR 26 23.03 +/- 0.46 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - HB THR 26 27.14 +/- 1.24 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 115 - HB THR 26 27.11 +/- 1.14 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 171 (4.15, 1.50, 23.02 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.15, residual support = 35.6: * O T HA THR 26 - QG2 THR 26 2.86 +/- 0.05 98.747% * 98.6211% (1.00 10.00 3.15 35.58) = 100.000% kept HA ASN 28 - QG2 THR 26 6.38 +/- 0.08 0.816% * 0.0304% (0.31 1.00 0.02 0.15) = 0.000% HA ILE 19 - QG2 THR 26 7.22 +/- 0.35 0.405% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HA ALA 34 - QG2 THR 26 11.41 +/- 0.27 0.025% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% T HA LEU 115 - QG2 THR 26 19.79 +/- 0.55 0.001% * 0.3364% (0.34 10.00 0.02 0.02) = 0.000% T HA GLU- 114 - QG2 THR 26 23.28 +/- 0.54 0.000% * 0.8238% (0.84 10.00 0.02 0.02) = 0.000% HA1 GLY 101 - QG2 THR 26 16.42 +/- 2.14 0.004% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% HA CYS 53 - QG2 THR 26 17.48 +/- 0.48 0.002% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.10 A, kept. Peak 172 (4.23, 1.50, 23.02 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 35.6: * O T HB THR 26 - QG2 THR 26 2.17 +/- 0.00 100.000% * 99.1149% (1.00 10.00 3.00 35.58) = 100.000% kept T HA SER 117 - QG2 THR 26 24.10 +/- 0.50 0.000% * 0.7936% (0.80 10.00 0.02 0.02) = 0.000% HA ASP- 62 - QG2 THR 26 17.94 +/- 0.48 0.000% * 0.0915% (0.92 1.00 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 0 structures by 0.00 A, kept. Peak 173 (1.50, 1.50, 23.02 ppm): 1 diagonal assignment: * QG2 THR 26 - QG2 THR 26 (1.00) kept Peak 174 (4.49, 4.49, 60.67 ppm): 1 diagonal assignment: * HA TRP 27 - HA TRP 27 (1.00) kept Peak 175 (3.56, 4.49, 60.67 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 96.7: * O T HB2 TRP 27 - HA TRP 27 2.93 +/- 0.03 99.974% * 99.8554% (1.00 10.00 4.44 96.70) = 100.000% kept HA THR 77 - HA TRP 27 11.72 +/- 0.36 0.025% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HD2 PRO 93 - HA TRP 27 19.38 +/- 0.36 0.001% * 0.0999% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 176 (2.99, 4.49, 60.67 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 96.7: * O T HB3 TRP 27 - HA TRP 27 2.24 +/- 0.02 99.997% * 99.7166% (1.00 10.00 4.44 96.70) = 100.000% kept HB3 PHE 60 - HA TRP 27 15.00 +/- 1.19 0.001% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% HB2 PHE 97 - HA TRP 27 16.77 +/- 0.30 0.001% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HA TRP 27 16.86 +/- 1.41 0.001% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - HA TRP 27 16.85 +/- 0.53 0.001% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QE LYS+ 38 - HA TRP 27 17.92 +/- 0.47 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 177 (4.49, 3.56, 30.32 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 96.7: * O T HA TRP 27 - HB2 TRP 27 2.93 +/- 0.03 99.995% * 99.7755% (1.00 10.00 4.44 96.70) = 100.000% kept HA ALA 91 - HB2 TRP 27 16.32 +/- 1.35 0.004% * 0.0921% (0.92 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB2 TRP 27 20.37 +/- 0.32 0.001% * 0.0799% (0.80 1.00 0.02 0.02) = 0.000% HA PRO 52 - HB2 TRP 27 23.52 +/- 0.62 0.000% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 178 (3.56, 3.56, 30.32 ppm): 1 diagonal assignment: * HB2 TRP 27 - HB2 TRP 27 (1.00) kept Peak 179 (2.99, 3.56, 30.32 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 96.7: * O T HB3 TRP 27 - HB2 TRP 27 1.75 +/- 0.00 99.999% * 99.7166% (1.00 10.00 4.97 96.70) = 100.000% kept QE LYS+ 106 - HB2 TRP 27 16.84 +/- 1.57 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HB2 PHE 97 - HB2 TRP 27 17.85 +/- 0.27 0.000% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HB2 TRP 27 16.47 +/- 1.21 0.000% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - HB2 TRP 27 18.55 +/- 0.49 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QE LYS+ 38 - HB2 TRP 27 19.49 +/- 0.63 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.63 A violated in 0 structures by 0.00 A, kept. Peak 180 (4.49, 2.99, 30.32 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 96.7: * O T HA TRP 27 - HB3 TRP 27 2.24 +/- 0.02 99.999% * 99.7755% (1.00 10.00 4.44 96.70) = 100.000% kept HA ALA 91 - HB3 TRP 27 15.55 +/- 1.45 0.001% * 0.0921% (0.92 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB3 TRP 27 19.27 +/- 0.34 0.000% * 0.0799% (0.80 1.00 0.02 0.02) = 0.000% HA PRO 52 - HB3 TRP 27 22.14 +/- 0.58 0.000% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 181 (3.56, 2.99, 30.32 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 96.7: * O T HB2 TRP 27 - HB3 TRP 27 1.75 +/- 0.00 99.996% * 99.8554% (1.00 10.00 4.97 96.70) = 100.000% kept HA THR 77 - HB3 TRP 27 9.60 +/- 0.35 0.004% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HD2 PRO 93 - HB3 TRP 27 17.93 +/- 0.37 0.000% * 0.0999% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 182 (2.99, 2.99, 30.32 ppm): 1 diagonal assignment: * HB3 TRP 27 - HB3 TRP 27 (1.00) kept Peak 183 (4.13, 4.13, 56.27 ppm): 1 diagonal assignment: * HA ASN 28 - HA ASN 28 (1.00) kept Peak 184 (2.93, 4.13, 56.27 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.43, residual support = 103.9: * O T HB2 ASN 28 - HA ASN 28 3.04 +/- 0.01 99.496% * 99.2152% (1.00 10.00 4.43 103.93) = 99.999% kept T HB2 ASN 35 - HA ASN 28 8.71 +/- 0.63 0.193% * 0.4448% (0.45 10.00 0.02 0.02) = 0.001% QE LYS+ 33 - HA ASN 28 9.21 +/- 1.43 0.211% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA ASN 28 9.92 +/- 0.42 0.085% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HB2 ASP- 76 - HA ASN 28 13.83 +/- 0.66 0.012% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA ASN 28 17.79 +/- 0.57 0.003% * 0.0522% (0.53 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HA ASN 28 20.92 +/- 1.19 0.001% * 0.0957% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 185 (2.73, 4.13, 56.27 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.2, residual support = 103.9: * O T HB3 ASN 28 - HA ASN 28 2.39 +/- 0.02 99.725% * 99.8456% (1.00 10.00 4.20 103.93) = 100.000% kept HG2 GLN 30 - HA ASN 28 6.49 +/- 0.43 0.274% * 0.0922% (0.92 1.00 0.02 8.36) = 0.000% QE LYS+ 121 - HA ASN 28 18.97 +/- 2.69 0.001% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HA ASN 28 18.52 +/- 0.62 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 186 (4.13, 2.93, 38.30 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.43, residual support = 103.9: * O T HA ASN 28 - HB2 ASN 28 3.04 +/- 0.01 93.247% * 99.0365% (1.00 10.00 4.43 103.93) = 99.997% kept HA THR 26 - HB2 ASN 28 5.33 +/- 0.22 3.331% * 0.0306% (0.31 1.00 0.02 0.15) = 0.001% HA ALA 34 - HB2 ASN 35 5.67 +/- 0.28 2.294% * 0.0291% (0.29 1.00 0.02 18.24) = 0.001% T HA ASN 28 - HB2 ASN 35 8.71 +/- 0.63 0.180% * 0.3081% (0.31 10.00 0.02 0.02) = 0.001% HA1 GLY 101 - HB2 ASN 35 7.70 +/- 1.91 0.885% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% HA ALA 34 - HB2 ASN 28 12.20 +/- 0.20 0.022% * 0.0937% (0.95 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HB2 ASN 28 14.76 +/- 2.43 0.011% * 0.0793% (0.80 1.00 0.02 0.02) = 0.000% HA THR 26 - HB2 ASN 35 12.60 +/- 0.46 0.019% * 0.0095% (0.10 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB2 ASN 28 14.94 +/- 0.28 0.007% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HA LEU 115 - HB2 ASN 28 24.49 +/- 0.46 0.000% * 0.0988% (1.00 1.00 0.02 0.02) = 0.000% HA LEU 115 - HB2 ASN 35 22.58 +/- 0.73 0.001% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HA ALA 124 - HB2 ASN 35 20.67 +/- 1.33 0.001% * 0.0162% (0.16 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HB2 ASN 28 26.68 +/- 1.23 0.000% * 0.0641% (0.65 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HB2 ASN 28 27.89 +/- 0.48 0.000% * 0.0641% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 124 - HB2 ASN 28 27.62 +/- 1.14 0.000% * 0.0521% (0.53 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HB2 ASN 35 25.53 +/- 0.75 0.000% * 0.0199% (0.20 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB2 ASN 35 22.19 +/- 0.60 0.001% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HB2 ASN 35 29.02 +/- 1.20 0.000% * 0.0199% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 187 (2.93, 2.93, 38.30 ppm): 2 diagonal assignments: * HB2 ASN 28 - HB2 ASN 28 (1.00) kept HB2 ASN 35 - HB2 ASN 35 (0.14) kept Peak 188 (2.73, 2.93, 38.30 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.37, residual support = 103.9: * O T HB3 ASN 28 - HB2 ASN 28 1.75 +/- 0.00 99.973% * 99.4888% (1.00 10.00 5.37 103.93) = 100.000% kept T HB3 ASN 28 - HB2 ASN 35 8.84 +/- 0.56 0.006% * 0.3095% (0.31 10.00 0.02 0.02) = 0.000% HG2 GLN 30 - HB2 ASN 28 7.51 +/- 0.54 0.018% * 0.0918% (0.92 1.00 0.02 8.36) = 0.000% HG2 GLN 30 - HB2 ASN 35 11.11 +/- 0.68 0.002% * 0.0286% (0.29 1.00 0.02 0.02) = 0.000% QE LYS+ 121 - HB2 ASN 35 17.27 +/- 2.88 0.000% * 0.0139% (0.14 1.00 0.02 0.02) = 0.000% QE LYS+ 121 - HB2 ASN 28 21.54 +/- 2.71 0.000% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 ASN 35 16.46 +/- 0.84 0.000% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 ASN 28 21.37 +/- 0.63 0.000% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 189 (4.13, 2.73, 38.30 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.2, residual support = 103.9: * O T HA ASN 28 - HB3 ASN 28 2.39 +/- 0.02 99.802% * 99.4977% (1.00 10.00 4.20 103.93) = 100.000% kept HA THR 26 - HB3 ASN 28 6.85 +/- 0.18 0.183% * 0.0307% (0.31 1.00 0.02 0.15) = 0.000% HA ALA 34 - HB3 ASN 28 11.73 +/- 0.29 0.007% * 0.0941% (0.95 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HB3 ASN 28 13.31 +/- 2.41 0.006% * 0.0797% (0.80 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB3 ASN 28 14.77 +/- 0.32 0.002% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HA LEU 115 - HB3 ASN 28 23.47 +/- 0.51 0.000% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HB3 ASN 28 26.37 +/- 1.23 0.000% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HB3 ASN 28 26.69 +/- 0.51 0.000% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 124 - HB3 ASN 28 26.67 +/- 1.13 0.000% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.37 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 = 5.37, residual support = 103.9: * O T HB2 ASN 28 - HB3 ASN 28 1.75 +/- 0.00 99.986% * 99.2152% (1.00 10.00 5.37 103.93) = 100.000% kept T HB2 ASN 35 - HB3 ASN 28 8.84 +/- 0.56 0.006% * 0.4448% (0.45 10.00 0.02 0.02) = 0.000% QE LYS+ 33 - HB3 ASN 28 10.06 +/- 1.61 0.005% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HB3 ASN 28 10.22 +/- 0.55 0.003% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HB2 ASP- 76 - HB3 ASN 28 15.50 +/- 0.65 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HB3 ASN 28 19.16 +/- 0.56 0.000% * 0.0522% (0.53 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HB3 ASN 28 23.02 +/- 1.19 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 = 4.94, residual support = 89.4: * O T HB2 GLU- 29 - HA GLU- 29 2.84 +/- 0.30 99.219% * 98.3644% (1.00 10.00 4.94 89.43) = 99.999% kept T HB2 GLU- 29 - HA GLN 32 7.98 +/- 0.24 0.219% * 0.2203% (0.22 10.00 0.02 0.13) = 0.000% T HB2 GLU- 29 - HA LYS+ 33 8.36 +/- 0.51 0.167% * 0.2698% (0.27 10.00 0.02 0.02) = 0.000% T HB3 PHE 72 - HA GLU- 29 15.29 +/- 0.40 0.005% * 0.3692% (0.37 10.00 0.02 0.02) = 0.000% QG GLU- 15 - HA LYS+ 33 10.59 +/- 2.69 0.177% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% T HB3 PHE 72 - HA LYS+ 33 13.84 +/- 0.63 0.009% * 0.1013% (0.10 10.00 0.02 0.02) = 0.000% QG GLU- 14 - HA GLU- 29 14.02 +/- 2.16 0.015% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA GLN 32 11.20 +/- 1.21 0.043% * 0.0083% (0.08 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA LYS+ 33 11.54 +/- 1.26 0.034% * 0.0101% (0.10 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HA GLU- 29 14.00 +/- 2.59 0.017% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HA LYS+ 33 12.40 +/- 2.34 0.040% * 0.0083% (0.08 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA GLU- 29 16.26 +/- 1.31 0.004% * 0.0369% (0.37 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA GLU- 29 17.28 +/- 0.64 0.002% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA GLU- 29 15.95 +/- 0.34 0.004% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HA GLN 32 13.96 +/- 2.66 0.019% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HA GLN 32 15.59 +/- 2.27 0.007% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA GLN 32 14.99 +/- 0.39 0.005% * 0.0083% (0.08 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA GLU- 29 20.78 +/- 1.31 0.001% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA GLU- 29 22.73 +/- 0.46 0.000% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA GLU- 29 24.67 +/- 1.06 0.000% * 0.0788% (0.80 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA LYS+ 33 16.64 +/- 0.34 0.003% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA GLN 32 16.16 +/- 0.36 0.003% * 0.0061% (0.06 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA GLU- 29 26.01 +/- 1.34 0.000% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA GLN 32 19.78 +/- 0.54 0.001% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA LYS+ 33 21.19 +/- 0.38 0.001% * 0.0185% (0.19 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA LYS+ 33 22.64 +/- 1.08 0.000% * 0.0216% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA GLN 32 20.18 +/- 0.47 0.001% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA LYS+ 33 21.24 +/- 0.59 0.001% * 0.0121% (0.12 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA GLN 32 22.83 +/- 1.05 0.000% * 0.0176% (0.18 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA GLN 32 21.92 +/- 1.12 0.001% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA GLN 32 26.48 +/- 1.28 0.000% * 0.0216% (0.22 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA LYS+ 33 24.51 +/- 1.05 0.000% * 0.0121% (0.12 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA LYS+ 33 28.59 +/- 1.10 0.000% * 0.0264% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 2.64 A violated in 0 structures by 0.27 A, kept. Peak 194 (2.16, 4.00, 59.66 ppm): 18 chemical-shift based assignments, quality = 0.904, support = 4.65, residual support = 88.3: * O T HG3 GLU- 29 - HA GLU- 29 3.33 +/- 0.37 8.336% * 82.3339% (1.00 10.00 4.41 89.43) = 57.128% kept O HB3 GLU- 29 - HA GLU- 29 2.66 +/- 0.14 29.686% * 16.8279% (0.80 1.00 5.10 89.43) = 41.582% kept QB GLU- 36 - HA LYS+ 33 2.34 +/- 0.22 60.690% * 0.2551% (0.13 1.00 0.46 0.02) = 1.289% kept QB GLU- 36 - HA GLN 32 4.60 +/- 0.08 1.028% * 0.0090% (0.11 1.00 0.02 0.02) = 0.001% T HG3 GLU- 29 - HA LYS+ 33 9.05 +/- 0.84 0.022% * 0.2258% (0.27 10.00 0.02 0.02) = 0.000% QB GLU- 36 - HA GLU- 29 7.18 +/- 0.35 0.072% * 0.0401% (0.49 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HA LYS+ 33 7.55 +/- 0.73 0.060% * 0.0181% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HA GLN 32 7.59 +/- 0.39 0.054% * 0.0148% (0.18 1.00 0.02 0.13) = 0.000% HG3 GLU- 29 - HA GLN 32 8.41 +/- 0.17 0.028% * 0.0184% (0.22 1.00 0.02 0.13) = 0.000% HB2 LYS+ 38 - HA LYS+ 33 9.14 +/- 0.17 0.017% * 0.0164% (0.20 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA GLN 32 10.77 +/- 0.16 0.006% * 0.0134% (0.16 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA GLU- 29 15.29 +/- 0.24 0.001% * 0.0598% (0.72 1.00 0.02 0.02) = 0.000% HB3 GLU- 79 - HA GLU- 29 15.84 +/- 0.77 0.001% * 0.0338% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HA GLU- 29 24.13 +/- 0.64 0.000% * 0.0779% (0.94 1.00 0.02 0.02) = 0.000% HB3 GLU- 79 - HA GLN 32 19.22 +/- 0.72 0.000% * 0.0076% (0.09 1.00 0.02 0.02) = 0.000% HB3 GLU- 79 - HA LYS+ 33 20.37 +/- 0.61 0.000% * 0.0093% (0.11 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HA GLN 32 25.49 +/- 0.45 0.000% * 0.0174% (0.21 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HA LYS+ 33 28.26 +/- 0.39 0.000% * 0.0214% (0.26 1.00 0.02 0.02) = 0.000% Distance limit 2.52 A violated in 0 structures by 0.00 A, kept. Peak 195 (2.43, 4.00, 59.66 ppm): 21 chemical-shift based assignments, quality = 0.998, support = 4.59, residual support = 89.4: * O T HG2 GLU- 29 - HA GLU- 29 2.58 +/- 0.59 99.007% * 99.0116% (1.00 10.00 4.59 89.43) = 99.998% kept T HG2 GLU- 29 - HA LYS+ 33 7.78 +/- 1.01 0.646% * 0.2716% (0.27 10.00 0.02 0.02) = 0.002% T HG2 GLU- 29 - HA GLN 32 7.37 +/- 0.52 0.305% * 0.2218% (0.22 10.00 0.02 0.13) = 0.001% HB3 ASP- 86 - HA GLU- 29 14.34 +/- 0.57 0.006% * 0.0956% (0.96 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HA GLU- 29 17.63 +/- 0.32 0.002% * 0.0641% (0.65 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HA GLN 32 14.95 +/- 0.43 0.005% * 0.0214% (0.22 1.00 0.02 0.02) = 0.000% HG3 MET 96 - HA GLU- 29 15.59 +/- 0.82 0.004% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HG3 MET 96 - HA GLN 32 13.18 +/- 0.67 0.012% * 0.0049% (0.05 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HA LYS+ 33 18.72 +/- 0.34 0.001% * 0.0262% (0.26 1.00 0.02 0.02) = 0.000% HG3 MET 96 - HA LYS+ 33 15.68 +/- 0.70 0.004% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HA GLN 32 18.48 +/- 0.34 0.001% * 0.0143% (0.14 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HA LYS+ 33 20.37 +/- 0.34 0.001% * 0.0176% (0.18 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HA GLU- 29 24.82 +/- 0.81 0.000% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% HB VAL 107 - HA GLU- 29 22.19 +/- 0.38 0.000% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HA GLU- 29 26.13 +/- 0.75 0.000% * 0.0641% (0.65 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HA LYS+ 33 22.85 +/- 0.80 0.000% * 0.0165% (0.17 1.00 0.02 0.02) = 0.000% HB VAL 107 - HA GLN 32 20.59 +/- 0.51 0.001% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HA GLN 32 23.85 +/- 0.91 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HA LYS+ 33 25.36 +/- 0.70 0.000% * 0.0176% (0.18 1.00 0.02 0.02) = 0.000% HB VAL 107 - HA LYS+ 33 21.77 +/- 0.37 0.001% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HA GLN 32 25.40 +/- 0.77 0.000% * 0.0143% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 3 structures by 0.21 A, kept. Peak 196 (4.00, 2.25, 30.32 ppm): 10 chemical-shift based assignments, quality = 0.998, support = 4.94, residual support = 89.4: * O T HA GLU- 29 - HB2 GLU- 29 2.84 +/- 0.30 99.588% * 98.1508% (1.00 10.00 4.94 89.43) = 99.997% kept T HA LYS+ 33 - HB2 GLU- 29 8.36 +/- 0.51 0.168% * 0.9305% (0.95 10.00 0.02 0.02) = 0.002% T HA GLN 32 - HB2 GLU- 29 7.98 +/- 0.24 0.220% * 0.4410% (0.45 10.00 0.02 0.13) = 0.001% HB2 SER 82 - HB2 GLU- 29 13.29 +/- 0.55 0.012% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% HA VAL 18 - HB2 GLU- 29 14.58 +/- 0.87 0.007% * 0.0984% (1.00 1.00 0.02 0.02) = 0.000% HA VAL 70 - HB2 GLU- 29 16.29 +/- 0.46 0.003% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% HA SER 48 - HB2 GLU- 29 22.20 +/- 1.11 0.001% * 0.0714% (0.73 1.00 0.02 0.02) = 0.000% HA ALA 88 - HB2 GLU- 29 20.93 +/- 0.76 0.001% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% HA GLN 116 - HB2 GLU- 29 28.48 +/- 1.02 0.000% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 GLU- 29 26.78 +/- 1.15 0.000% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.63 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 = 89.4: O HB3 GLU- 29 - HB2 GLU- 29 1.75 +/- 0.00 87.696% * 15.4883% (0.80 1.00 4.65 89.43) = 57.010% kept * O T HG3 GLU- 29 - HB2 GLU- 29 2.50 +/- 0.28 12.298% * 83.2805% (1.00 10.00 4.74 89.43) = 42.990% kept QB GLU- 36 - HB2 GLU- 29 8.96 +/- 0.57 0.006% * 0.0405% (0.49 1.00 0.02 0.02) = 0.000% T HB3 GLU- 79 - HB2 GLU- 29 14.13 +/- 1.44 0.000% * 0.3424% (0.41 10.00 0.02 0.02) = 0.000% T HB2 GLN 90 - HB2 GLU- 29 23.58 +/- 1.14 0.000% * 0.7878% (0.95 10.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HB2 GLU- 29 17.21 +/- 0.35 0.000% * 0.0605% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 199 (2.43, 2.25, 30.32 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.17, residual support = 89.4: * O T HG2 GLU- 29 - HB2 GLU- 29 2.89 +/- 0.19 99.986% * 99.6674% (1.00 10.00 4.17 89.43) = 100.000% kept HB3 ASP- 86 - HB2 GLU- 29 14.78 +/- 0.76 0.007% * 0.0962% (0.97 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HB2 GLU- 29 17.15 +/- 0.88 0.003% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HG3 MET 96 - HB2 GLU- 29 16.70 +/- 0.98 0.003% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HB2 GLU- 29 24.56 +/- 1.08 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HB2 GLU- 29 25.86 +/- 1.18 0.000% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HB VAL 107 - HB2 GLU- 29 22.55 +/- 0.70 0.001% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.02 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 = 4.59, residual support = 89.4: * O T HA GLU- 29 - HG2 GLU- 29 2.58 +/- 0.59 99.029% * 98.1508% (1.00 10.00 4.59 89.43) = 99.992% kept T HA LYS+ 33 - HG2 GLU- 29 7.78 +/- 1.01 0.647% * 0.9305% (0.95 10.00 0.02 0.02) = 0.006% T HA GLN 32 - HG2 GLU- 29 7.37 +/- 0.52 0.305% * 0.4410% (0.45 10.00 0.02 0.13) = 0.001% HA VAL 18 - HG2 GLU- 29 15.74 +/- 1.51 0.008% * 0.0984% (1.00 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG2 GLU- 29 14.32 +/- 0.78 0.006% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% HA VAL 70 - HG2 GLU- 29 16.55 +/- 1.40 0.005% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% HA SER 48 - HG2 GLU- 29 23.85 +/- 1.03 0.000% * 0.0714% (0.73 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG2 GLU- 29 21.90 +/- 0.83 0.000% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% HA GLN 116 - HG2 GLU- 29 29.39 +/- 1.10 0.000% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG2 GLU- 29 28.26 +/- 1.15 0.000% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 205 (2.25, 2.43, 36.74 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 0.02, residual support = 89.4: * O T HB2 GLU- 29 - HG2 GLU- 29 2.89 +/- 0.19 99.947% * 67.1154% (1.00 10.00 0.02 89.43) = 99.998% kept QG GLU- 14 - HG2 GLU- 29 13.53 +/- 2.28 0.024% * 2.0715% (0.31 1.00 0.02 0.02) = 0.001% QG GLU- 15 - HG2 GLU- 29 14.06 +/- 2.81 0.017% * 1.3282% (0.20 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HG2 GLU- 29 15.99 +/- 1.45 0.004% * 2.5189% (0.38 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HG2 GLU- 29 17.37 +/- 0.92 0.002% * 3.0090% (0.45 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HG2 GLU- 29 16.80 +/- 0.98 0.003% * 1.8661% (0.28 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HG2 GLU- 29 17.93 +/- 1.23 0.002% * 2.5189% (0.38 1.00 0.02 0.02) = 0.000% QG GLN 90 - HG2 GLU- 29 21.46 +/- 1.48 0.001% * 3.0090% (0.45 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HG2 GLU- 29 24.32 +/- 0.82 0.000% * 4.6102% (0.69 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HG2 GLU- 29 25.80 +/- 1.53 0.000% * 5.3742% (0.80 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HG2 GLU- 29 26.94 +/- 1.51 0.000% * 6.5786% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 8 structures by 0.49 A, eliminated. Peak unassigned. Peak 206 (2.16, 2.43, 36.74 ppm): 6 chemical-shift based assignments, quality = 0.989, support = 4.46, residual support = 89.4: * O T HG3 GLU- 29 - HG2 GLU- 29 1.75 +/- 0.00 93.310% * 55.3193% (1.00 10.00 4.46 89.43) = 94.579% kept O T HB3 GLU- 29 - HG2 GLU- 29 2.75 +/- 0.18 6.679% * 44.2962% (0.80 10.00 4.43 89.43) = 5.421% kept T QB GLU- 36 - HG2 GLU- 29 8.16 +/- 0.68 0.011% * 0.2693% (0.49 10.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HG2 GLU- 29 16.62 +/- 0.89 0.000% * 0.0402% (0.73 1.00 0.02 0.02) = 0.000% HB3 GLU- 79 - HG2 GLU- 29 15.76 +/- 0.73 0.000% * 0.0227% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HG2 GLU- 29 24.85 +/- 0.80 0.000% * 0.0523% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 2.48 A violated in 0 structures by 0.00 A, kept. Peak 207 (2.43, 2.43, 36.74 ppm): 1 diagonal assignment: * HG2 GLU- 29 - HG2 GLU- 29 (1.00) kept Peak 208 (3.84, 3.84, 58.37 ppm): 1 diagonal assignment: * HA GLN 30 - HA GLN 30 (1.00) kept Peak 209 (2.04, 3.84, 58.37 ppm): 11 chemical-shift based assignments, quality = 0.95, support = 4.88, residual support = 161.9: * O T HB2 GLN 30 - HA GLN 30 2.57 +/- 0.14 58.848% * 53.1933% (1.00 10.00 4.98 161.89) = 62.261% kept O T HG3 GLN 30 - HA GLN 30 2.78 +/- 0.41 41.122% * 46.1414% (0.87 10.00 4.71 161.89) = 37.739% kept QB GLU- 15 - HA GLN 30 10.61 +/- 1.79 0.023% * 0.0093% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA GLN 30 14.97 +/- 1.05 0.002% * 0.0527% (0.99 1.00 0.02 0.02) = 0.000% T HB2 PRO 93 - HA GLN 30 20.46 +/- 0.75 0.000% * 0.3012% (0.57 10.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA GLN 30 13.71 +/- 1.20 0.003% * 0.0093% (0.18 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA GLN 30 17.11 +/- 1.40 0.001% * 0.0259% (0.49 1.00 0.02 0.02) = 0.000% HB VAL 108 - HA GLN 30 21.80 +/- 0.90 0.000% * 0.0491% (0.92 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA GLN 30 22.83 +/- 0.69 0.000% * 0.0532% (1.00 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - HA GLN 30 27.23 +/- 0.58 0.000% * 0.1184% (0.22 10.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA GLN 30 26.90 +/- 1.24 0.000% * 0.0461% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 2.98 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 = 0.989, support = 5.18, residual support = 159.4: * O T HB3 GLN 30 - HA GLN 30 3.02 +/- 0.06 54.004% * 97.7170% (1.00 10.00 5.23 161.89) = 98.475% kept QB LYS+ 33 - HA GLN 30 3.15 +/- 0.61 45.984% * 1.7767% (0.25 1.00 1.46 0.13) = 1.525% kept HB3 LYS+ 38 - HA GLN 30 13.94 +/- 0.25 0.006% * 0.0924% (0.95 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA GLN 30 16.97 +/- 0.72 0.002% * 0.0402% (0.41 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA GLN 30 17.40 +/- 0.36 0.002% * 0.0367% (0.38 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA GLN 30 22.88 +/- 1.05 0.000% * 0.0943% (0.97 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA GLN 30 22.79 +/- 0.76 0.000% * 0.0816% (0.84 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA GLN 30 23.85 +/- 1.02 0.000% * 0.0816% (0.84 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HA GLN 30 20.47 +/- 3.47 0.001% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA GLN 30 19.66 +/- 0.66 0.001% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA GLN 30 24.09 +/- 0.71 0.000% * 0.0302% (0.31 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA GLN 30 25.72 +/- 1.70 0.000% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.02 A, kept. Peak 211 (2.73, 3.84, 58.37 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.77, residual support = 161.9: * O T HG2 GLN 30 - HA GLN 30 2.95 +/- 0.47 99.564% * 99.8053% (1.00 10.00 5.77 161.89) = 100.000% kept HB3 ASN 28 - HA GLN 30 7.73 +/- 0.06 0.430% * 0.0921% (0.92 1.00 0.02 8.36) = 0.000% QE LYS+ 121 - HA GLN 30 19.21 +/- 2.93 0.003% * 0.0686% (0.69 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HA GLN 30 17.39 +/- 0.86 0.003% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.76 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 = 4.98, residual support = 161.9: * O T HA GLN 30 - HB2 GLN 30 2.57 +/- 0.14 99.875% * 99.6678% (1.00 10.00 4.98 161.89) = 100.000% kept HB THR 39 - HB2 GLN 30 8.55 +/- 0.52 0.078% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HB2 GLN 30 9.76 +/- 0.63 0.035% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HB2 GLN 30 14.28 +/- 0.77 0.004% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% QB SER 13 - HB2 GLN 30 14.08 +/- 2.30 0.007% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HB2 GLN 30 20.10 +/- 1.05 0.000% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HB2 GLN 30 24.72 +/- 0.83 0.000% * 0.0988% (0.99 1.00 0.02 0.02) = 0.000% HA ILE 89 - HB2 GLN 30 18.93 +/- 0.72 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HB2 GLN 30 20.86 +/- 1.08 0.000% * 0.0175% (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 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 = 4.24, residual support = 161.9: * O T HB3 GLN 30 - HB2 GLN 30 1.75 +/- 0.00 99.538% * 98.9590% (1.00 10.00 4.24 161.89) = 100.000% kept QB LYS+ 33 - HB2 GLN 30 4.43 +/- 0.42 0.461% * 0.0247% (0.25 1.00 0.02 0.13) = 0.000% T QB LYS+ 106 - HB2 GLN 30 15.29 +/- 0.80 0.000% * 0.4068% (0.41 10.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB2 GLN 30 14.49 +/- 0.45 0.000% * 0.0936% (0.95 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 GLN 30 16.34 +/- 0.54 0.000% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HB2 GLN 30 20.64 +/- 1.01 0.000% * 0.0955% (0.97 1.00 0.02 0.02) = 0.000% HB ILE 56 - HB2 GLN 30 20.30 +/- 0.78 0.000% * 0.0827% (0.84 1.00 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HB2 GLN 30 23.30 +/- 1.69 0.000% * 0.1527% (0.15 10.00 0.02 0.02) = 0.000% HB3 PRO 58 - HB2 GLN 30 21.48 +/- 1.04 0.000% * 0.0827% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 GLN 30 17.92 +/- 0.64 0.000% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HB2 GLN 30 20.80 +/- 3.04 0.000% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 GLN 30 22.25 +/- 0.73 0.000% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 0 structures by 0.00 A, kept. Peak 215 (2.73, 2.04, 28.09 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 6.07, residual support = 161.9: * O T HG2 GLN 30 - HB2 GLN 30 2.78 +/- 0.19 99.833% * 99.8053% (1.00 10.00 6.07 161.89) = 100.000% kept HB3 ASN 28 - HB2 GLN 30 8.26 +/- 0.37 0.160% * 0.0921% (0.92 1.00 0.02 8.36) = 0.000% QE LYS+ 121 - HB2 GLN 30 17.71 +/- 2.88 0.003% * 0.0686% (0.69 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 GLN 30 15.75 +/- 0.86 0.003% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 216 (3.84, 1.89, 28.09 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.23, residual support = 161.9: * O T HA GLN 30 - HB3 GLN 30 3.02 +/- 0.06 99.820% * 99.5115% (1.00 10.00 5.23 161.89) = 100.000% kept HB THR 39 - HB3 GLN 30 9.64 +/- 0.45 0.099% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HB3 GLN 30 12.80 +/- 0.51 0.018% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HB3 GLN 30 10.87 +/- 0.64 0.049% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QB SER 13 - HB3 GLN 30 15.29 +/- 2.18 0.010% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% T HD2 PRO 58 - HB3 GLN 30 21.14 +/- 1.07 0.001% * 0.1743% (0.18 10.00 0.02 0.02) = 0.000% HB2 CYS 53 - HB3 GLN 30 19.84 +/- 1.02 0.001% * 0.0760% (0.76 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HB3 GLN 30 24.28 +/- 0.87 0.000% * 0.0986% (0.99 1.00 0.02 0.02) = 0.000% HA ILE 89 - HB3 GLN 30 17.88 +/- 0.67 0.002% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 217 (2.04, 1.89, 28.09 ppm): 11 chemical-shift based assignments, quality = 0.998, support = 4.25, residual support = 161.9: * O T HB2 GLN 30 - HB3 GLN 30 1.75 +/- 0.00 93.413% * 81.2616% (1.00 10.00 4.24 161.89) = 98.491% kept O HG3 GLN 30 - HB3 GLN 30 2.77 +/- 0.20 6.584% * 17.6646% (0.87 1.00 5.01 161.89) = 1.509% kept QB GLU- 15 - HB3 GLN 30 11.52 +/- 1.53 0.002% * 0.0142% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HB3 GLN 30 15.62 +/- 1.02 0.000% * 0.0805% (0.99 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HB3 GLN 30 24.44 +/- 1.18 0.000% * 0.7049% (0.87 10.00 0.02 0.02) = 0.000% HB2 GLN 17 - HB3 GLN 30 13.05 +/- 0.91 0.001% * 0.0142% (0.18 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HB3 GLN 30 17.31 +/- 1.36 0.000% * 0.0396% (0.49 1.00 0.02 0.02) = 0.000% HB VAL 108 - HB3 GLN 30 19.18 +/- 0.94 0.000% * 0.0750% (0.92 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HB3 GLN 30 17.67 +/- 0.75 0.000% * 0.0460% (0.57 1.00 0.02 0.02) = 0.000% HB ILE 119 - HB3 GLN 30 21.30 +/- 0.69 0.000% * 0.0813% (1.00 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB3 GLN 30 24.82 +/- 0.56 0.000% * 0.0181% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 218 (1.89, 1.89, 28.09 ppm): 1 diagonal assignment: * HB3 GLN 30 - HB3 GLN 30 (1.00) kept Peak 219 (2.73, 1.89, 28.09 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 161.9: * O T HG2 GLN 30 - HB3 GLN 30 2.67 +/- 0.31 99.625% * 99.8053% (1.00 10.00 5.98 161.89) = 100.000% kept HB3 ASN 28 - HB3 GLN 30 6.97 +/- 0.26 0.371% * 0.0921% (0.92 1.00 0.02 8.36) = 0.000% QE LYS+ 121 - HB3 GLN 30 18.04 +/- 2.82 0.002% * 0.0686% (0.69 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HB3 GLN 30 16.43 +/- 0.86 0.003% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.43 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 = 161.9: * O T HA GLN 30 - HG2 GLN 30 2.95 +/- 0.47 99.863% * 99.6678% (1.00 10.00 5.77 161.89) = 100.000% kept HB THR 39 - HG2 GLN 30 10.74 +/- 0.44 0.060% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HG2 GLN 30 13.54 +/- 0.57 0.016% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HG2 GLN 30 11.44 +/- 0.66 0.038% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QB SER 13 - HG2 GLN 30 14.08 +/- 2.20 0.019% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HG2 GLN 30 20.67 +/- 1.02 0.001% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HG2 GLN 30 25.31 +/- 0.94 0.000% * 0.0988% (0.99 1.00 0.02 0.02) = 0.000% HA ILE 89 - HG2 GLN 30 19.58 +/- 0.77 0.002% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HG2 GLN 30 22.02 +/- 1.10 0.001% * 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 221 (2.04, 2.73, 33.78 ppm): 11 chemical-shift based assignments, quality = 0.877, support = 6.29, residual support = 161.9: O T HG3 GLN 30 - HG2 GLN 30 1.75 +/- 0.00 93.530% * 46.1414% (0.87 10.00 6.31 161.89) = 92.618% kept * O T HB2 GLN 30 - HG2 GLN 30 2.78 +/- 0.19 6.467% * 53.1933% (1.00 10.00 6.07 161.89) = 7.382% kept QB GLU- 15 - HG2 GLN 30 10.95 +/- 1.38 0.002% * 0.0093% (0.18 1.00 0.02 0.02) = 0.000% T HB2 PRO 93 - HG2 GLN 30 18.92 +/- 0.86 0.000% * 0.3012% (0.57 10.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG2 GLN 30 12.50 +/- 0.81 0.001% * 0.0093% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG2 GLN 30 17.43 +/- 1.06 0.000% * 0.0527% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG2 GLN 30 17.77 +/- 1.66 0.000% * 0.0259% (0.49 1.00 0.02 0.02) = 0.000% HB VAL 108 - HG2 GLN 30 21.29 +/- 1.22 0.000% * 0.0491% (0.92 1.00 0.02 0.02) = 0.000% HB ILE 119 - HG2 GLN 30 22.86 +/- 0.80 0.000% * 0.0532% (1.00 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - HG2 GLN 30 26.66 +/- 0.71 0.000% * 0.1184% (0.22 10.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HG2 GLN 30 25.12 +/- 1.28 0.000% * 0.0461% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 2.53 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 = 5.98, residual support = 161.9: * O T HB3 GLN 30 - HG2 GLN 30 2.67 +/- 0.31 97.480% * 99.4599% (1.00 10.00 5.98 161.89) = 99.999% kept QB LYS+ 33 - HG2 GLN 30 5.58 +/- 0.76 2.509% * 0.0248% (0.25 1.00 0.02 0.13) = 0.001% HB3 LYS+ 38 - HG2 GLN 30 16.56 +/- 0.38 0.002% * 0.0941% (0.95 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG2 GLN 30 15.65 +/- 0.50 0.003% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG2 GLN 30 17.06 +/- 0.84 0.002% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 GLN 30 21.52 +/- 1.07 0.000% * 0.0960% (0.97 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG2 GLN 30 21.57 +/- 0.92 0.000% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 GLN 30 22.80 +/- 1.03 0.000% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HG2 GLN 30 20.63 +/- 3.33 0.001% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 GLN 30 20.33 +/- 0.62 0.001% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 GLN 30 22.45 +/- 0.77 0.000% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 GLN 30 23.80 +/- 1.77 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 223 (2.73, 2.73, 33.78 ppm): 1 diagonal assignment: * HG2 GLN 30 - HG2 GLN 30 (1.00) kept Peak 224 (3.61, 3.61, 58.19 ppm): 1 diagonal assignment: * HA LEU 31 - HA LEU 31 (1.00) kept Peak 225 (1.33, 3.61, 58.19 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 232.5: * O T HB2 LEU 31 - HA LEU 31 3.02 +/- 0.01 99.398% * 99.2507% (1.00 10.00 6.00 232.47) = 100.000% kept HG LEU 98 - HA LEU 31 7.58 +/- 0.68 0.469% * 0.0522% (0.53 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA LEU 31 10.99 +/- 0.35 0.044% * 0.0721% (0.73 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA LEU 31 11.82 +/- 0.67 0.029% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA LEU 31 12.59 +/- 0.47 0.020% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA LEU 31 13.15 +/- 0.36 0.015% * 0.0958% (0.97 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA LEU 31 14.60 +/- 1.05 0.009% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LEU 31 14.30 +/- 0.35 0.009% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA LEU 31 17.33 +/- 1.12 0.003% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% QB ALA 88 - HA LEU 31 16.78 +/- 0.29 0.003% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA LEU 31 18.70 +/- 0.59 0.002% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA LEU 31 24.28 +/- 0.58 0.000% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.19 A, kept. Peak 226 (1.12, 3.61, 58.19 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 232.5: * O T HB3 LEU 31 - HA LEU 31 2.47 +/- 0.06 99.974% * 99.6763% (1.00 10.00 6.00 232.47) = 100.000% kept QB ALA 20 - HA LEU 31 11.79 +/- 0.30 0.009% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% QG1 VAL 24 - HA LEU 31 11.15 +/- 0.37 0.012% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HA LEU 31 18.41 +/- 0.76 0.001% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HA LEU 31 14.84 +/- 0.36 0.002% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - HA LEU 31 15.47 +/- 0.42 0.002% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - HA LEU 31 18.16 +/- 1.18 0.001% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HA LEU 31 25.48 +/- 1.21 0.000% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 227 (0.79, 3.61, 58.19 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 5.97, residual support = 232.4: * O T HG LEU 31 - HA LEU 31 3.38 +/- 0.35 78.309% * 99.6594% (0.80 10.00 5.97 232.47) = 99.984% kept QD2 LEU 73 - HA LEU 31 5.24 +/- 0.37 6.878% * 0.1149% (0.92 1.00 0.02 3.27) = 0.010% QG1 VAL 41 - HA LEU 31 4.57 +/- 0.27 14.803% * 0.0310% (0.25 1.00 0.02 0.02) = 0.006% QD1 ILE 56 - HA LEU 31 16.98 +/- 0.54 0.005% * 0.1242% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - HA LEU 31 17.78 +/- 0.83 0.004% * 0.0705% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.20 A, kept. Peak 228 (0.00, 3.61, 58.19 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.83, residual support = 232.5: * T QD1 LEU 31 - HA LEU 31 3.56 +/- 0.09 100.000% *100.0000% (1.00 10.00 4.83 232.47) = 100.000% kept Distance limit 3.26 A violated in 0 structures by 0.30 A, kept. Peak 229 (0.07, 3.61, 58.19 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.72, residual support = 232.5: * T QD2 LEU 31 - HA LEU 31 1.97 +/- 0.40 99.699% * 99.6345% (1.00 10.00 5.72 232.47) = 99.999% kept T QG2 VAL 43 - HA LEU 31 6.38 +/- 0.32 0.279% * 0.2484% (0.25 10.00 0.02 0.02) = 0.001% QG2 VAL 83 - HA LEU 31 9.32 +/- 0.62 0.018% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% QD1 ILE 89 - HA LEU 31 12.87 +/- 0.66 0.004% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.03 A, kept. Peak 230 (3.61, 1.33, 40.94 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 6.0, residual support = 232.5: * O T HA LEU 31 - HB2 LEU 31 3.02 +/- 0.01 100.000% *100.0000% (1.00 10.00 6.00 232.47) = 100.000% kept Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 231 (1.33, 1.33, 40.94 ppm): 1 diagonal assignment: * HB2 LEU 31 - HB2 LEU 31 (1.00) kept Peak 232 (1.12, 1.33, 40.94 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 232.5: * O T HB3 LEU 31 - HB2 LEU 31 1.75 +/- 0.00 99.995% * 99.6763% (1.00 10.00 6.00 232.47) = 100.000% kept QG1 VAL 24 - HB2 LEU 31 9.48 +/- 0.47 0.004% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 20 - HB2 LEU 31 12.55 +/- 0.25 0.001% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HB2 LEU 31 20.64 +/- 0.83 0.000% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HB2 LEU 31 16.01 +/- 0.40 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - HB2 LEU 31 16.47 +/- 0.46 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - HB2 LEU 31 20.00 +/- 1.09 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB2 LEU 31 27.22 +/- 1.27 0.000% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 233 (0.79, 1.33, 40.94 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 6.01, residual support = 232.5: * O T HG LEU 31 - HB2 LEU 31 2.35 +/- 0.22 99.395% * 99.6594% (0.80 10.00 6.01 232.47) = 100.000% kept QD2 LEU 73 - HB2 LEU 31 7.02 +/- 0.34 0.182% * 0.1149% (0.92 1.00 0.02 3.27) = 0.000% QG1 VAL 41 - HB2 LEU 31 5.97 +/- 0.33 0.422% * 0.0310% (0.25 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HB2 LEU 31 18.16 +/- 0.58 0.001% * 0.1242% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - HB2 LEU 31 19.45 +/- 0.76 0.000% * 0.0705% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 234 (0.00, 1.33, 40.94 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.87, residual support = 232.5: * O T QD1 LEU 31 - HB2 LEU 31 2.66 +/- 0.07 100.000% *100.0000% (1.00 10.00 4.87 232.47) = 100.000% kept Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 235 (0.07, 1.33, 40.94 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.76, residual support = 232.5: * O T QD2 LEU 31 - HB2 LEU 31 3.05 +/- 0.28 98.405% * 99.6345% (1.00 10.00 5.76 232.47) = 99.997% kept T QG2 VAL 43 - HB2 LEU 31 6.44 +/- 0.32 1.285% * 0.2484% (0.25 10.00 0.02 0.02) = 0.003% QG2 VAL 83 - HB2 LEU 31 8.34 +/- 0.58 0.284% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% QD1 ILE 89 - HB2 LEU 31 12.33 +/- 0.76 0.026% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 236 (3.61, 1.12, 40.94 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 6.0, residual support = 232.5: * O T HA LEU 31 - HB3 LEU 31 2.47 +/- 0.06 100.000% *100.0000% (1.00 10.00 6.00 232.47) = 100.000% kept Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 237 (1.33, 1.12, 40.94 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 232.5: * O T HB2 LEU 31 - HB3 LEU 31 1.75 +/- 0.00 99.965% * 99.2507% (1.00 10.00 6.00 232.47) = 100.000% kept HG LEU 98 - HB3 LEU 31 7.01 +/- 0.67 0.031% * 0.0522% (0.53 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB3 LEU 31 11.52 +/- 0.50 0.001% * 0.0721% (0.73 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB3 LEU 31 12.05 +/- 0.76 0.001% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 LEU 31 12.86 +/- 0.49 0.001% * 0.0958% (0.97 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HB3 LEU 31 13.29 +/- 0.54 0.001% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 84 - HB3 LEU 31 13.59 +/- 0.33 0.000% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HB3 LEU 31 15.93 +/- 1.12 0.000% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 88 - HB3 LEU 31 15.48 +/- 0.31 0.000% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB3 LEU 31 18.23 +/- 1.14 0.000% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HB3 LEU 31 18.93 +/- 0.64 0.000% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB3 LEU 31 24.07 +/- 0.68 0.000% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 2.51 A violated in 0 structures by 0.00 A, kept. Peak 238 (1.12, 1.12, 40.94 ppm): 1 diagonal assignment: * HB3 LEU 31 - HB3 LEU 31 (1.00) kept Peak 239 (0.79, 1.12, 40.94 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 6.01, residual support = 232.4: * O T HG LEU 31 - HB3 LEU 31 2.93 +/- 0.10 91.966% * 98.0242% (0.80 10.00 6.01 232.47) = 99.989% kept T QD2 LEU 73 - HB3 LEU 31 6.88 +/- 0.54 0.666% * 1.1301% (0.92 10.00 0.02 3.27) = 0.008% QG1 VAL 41 - HB3 LEU 31 4.58 +/- 0.34 7.364% * 0.0305% (0.25 1.00 0.02 0.02) = 0.002% T HG3 LYS+ 121 - HB3 LEU 31 17.86 +/- 0.78 0.002% * 0.6931% (0.57 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - HB3 LEU 31 17.44 +/- 0.61 0.002% * 0.1221% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 240 (0.00, 1.12, 40.94 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.87, residual support = 232.5: * O T QD1 LEU 31 - HB3 LEU 31 2.09 +/- 0.08 100.000% *100.0000% (1.00 10.00 4.87 232.47) = 100.000% kept Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 241 (0.07, 1.12, 40.94 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.76, residual support = 232.5: * O T QD2 LEU 31 - HB3 LEU 31 2.77 +/- 0.15 98.947% * 99.6345% (1.00 10.00 5.76 232.47) = 99.998% kept T QG2 VAL 43 - HB3 LEU 31 6.12 +/- 0.35 0.912% * 0.2484% (0.25 10.00 0.02 0.02) = 0.002% QG2 VAL 83 - HB3 LEU 31 8.61 +/- 0.59 0.125% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% QD1 ILE 89 - HB3 LEU 31 12.05 +/- 0.67 0.016% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.01 A, kept. Peak 242 (3.61, 0.79, 27.16 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 5.97, residual support = 232.5: * O T HA LEU 31 - HG LEU 31 3.38 +/- 0.35 100.000% *100.0000% (0.80 10.00 5.97 232.47) = 100.000% kept Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 243 (1.33, 0.79, 27.16 ppm): 12 chemical-shift based assignments, quality = 0.801, support = 6.01, residual support = 232.5: * O T HB2 LEU 31 - HG LEU 31 2.35 +/- 0.22 99.797% * 99.2507% (0.80 10.00 6.01 232.47) = 100.000% kept HG LEU 98 - HG LEU 31 8.12 +/- 0.94 0.161% * 0.0522% (0.42 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG LEU 31 10.22 +/- 0.55 0.016% * 0.0958% (0.77 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG LEU 31 11.82 +/- 0.60 0.008% * 0.0795% (0.64 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG LEU 31 11.78 +/- 0.36 0.007% * 0.0408% (0.33 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HG LEU 31 14.26 +/- 0.91 0.003% * 0.0829% (0.67 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HG LEU 31 13.98 +/- 0.51 0.003% * 0.0721% (0.58 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG LEU 31 15.40 +/- 1.14 0.002% * 0.0890% (0.72 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG LEU 31 14.50 +/- 0.32 0.002% * 0.0372% (0.30 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG LEU 31 19.36 +/- 1.22 0.000% * 0.0642% (0.52 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG LEU 31 17.43 +/- 0.69 0.001% * 0.0372% (0.30 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG LEU 31 23.44 +/- 0.55 0.000% * 0.0984% (0.79 1.00 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 244 (1.12, 0.79, 27.16 ppm): 8 chemical-shift based assignments, quality = 0.801, support = 6.01, residual support = 232.5: * O T HB3 LEU 31 - HG LEU 31 2.93 +/- 0.10 99.769% * 99.4283% (0.80 10.00 6.01 232.47) = 100.000% kept QG1 VAL 24 - HG LEU 31 8.56 +/- 0.52 0.180% * 0.0446% (0.36 1.00 0.02 0.02) = 0.000% QB ALA 20 - HG LEU 31 11.05 +/- 0.41 0.037% * 0.0643% (0.52 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 121 - HG LEU 31 19.44 +/- 1.24 0.001% * 0.2764% (0.22 10.00 0.02 0.02) = 0.000% HG13 ILE 119 - HG LEU 31 19.31 +/- 0.91 0.001% * 0.0992% (0.80 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HG LEU 31 14.86 +/- 0.52 0.006% * 0.0174% (0.14 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - HG LEU 31 15.09 +/- 0.53 0.006% * 0.0135% (0.11 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HG LEU 31 25.50 +/- 1.34 0.000% * 0.0563% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 245 (0.79, 0.79, 27.16 ppm): 1 diagonal assignment: * HG LEU 31 - HG LEU 31 (0.64) kept Peak 246 (0.00, 0.79, 27.16 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 4.98, residual support = 232.5: * O T QD1 LEU 31 - HG LEU 31 2.10 +/- 0.02 100.000% *100.0000% (0.80 10.00 4.98 232.47) = 100.000% kept Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 247 (0.07, 0.79, 27.16 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 5.88, residual support = 232.5: * O T QD2 LEU 31 - HG LEU 31 2.12 +/- 0.01 99.046% * 99.6345% (0.80 10.00 5.88 232.47) = 99.998% kept T QG2 VAL 43 - HG LEU 31 4.79 +/- 0.41 0.843% * 0.2484% (0.20 10.00 0.02 0.02) = 0.002% QG2 VAL 83 - HG LEU 31 6.80 +/- 0.61 0.105% * 0.0723% (0.58 1.00 0.02 0.02) = 0.000% QD1 ILE 89 - HG LEU 31 10.92 +/- 0.81 0.006% * 0.0447% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 3.04 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 = 4.83, residual support = 232.5: * T HA LEU 31 - QD1 LEU 31 3.56 +/- 0.09 100.000% *100.0000% (1.00 10.00 4.83 232.47) = 100.000% kept Distance limit 3.65 A violated in 0 structures by 0.01 A, kept. Peak 249 (1.33, 0.00, 23.44 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.87, residual support = 232.5: * O T HB2 LEU 31 - QD1 LEU 31 2.66 +/- 0.07 97.288% * 99.2507% (1.00 10.00 4.87 232.47) = 99.998% kept HG LEU 98 - QD1 LEU 31 5.14 +/- 0.60 2.460% * 0.0522% (0.53 1.00 0.02 0.02) = 0.001% HB3 LEU 80 - QD1 LEU 31 8.84 +/- 0.52 0.078% * 0.0958% (0.97 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD1 LEU 31 9.49 +/- 0.48 0.049% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 31 9.47 +/- 0.32 0.049% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD1 LEU 31 10.89 +/- 0.66 0.022% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD1 LEU 31 11.57 +/- 0.50 0.015% * 0.0721% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD1 LEU 31 12.52 +/- 0.89 0.010% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD1 LEU 31 11.09 +/- 0.24 0.019% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 31 13.86 +/- 0.54 0.005% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 31 15.56 +/- 0.90 0.003% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD1 LEU 31 18.28 +/- 0.55 0.001% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 250 (1.12, 0.00, 23.44 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.87, residual support = 232.5: * O T HB3 LEU 31 - QD1 LEU 31 2.09 +/- 0.08 99.936% * 99.6763% (1.00 10.00 4.87 232.47) = 100.000% kept QG1 VAL 24 - QD1 LEU 31 7.64 +/- 0.53 0.047% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 20 - QD1 LEU 31 10.17 +/- 0.37 0.008% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - QD1 LEU 31 11.36 +/- 0.39 0.004% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - QD1 LEU 31 15.44 +/- 0.80 0.001% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - QD1 LEU 31 11.68 +/- 0.44 0.003% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - QD1 LEU 31 14.89 +/- 0.99 0.001% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - QD1 LEU 31 20.53 +/- 1.12 0.000% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 251 (0.79, 0.00, 23.44 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 4.98, residual support = 232.5: * O T HG LEU 31 - QD1 LEU 31 2.10 +/- 0.02 98.659% * 99.6594% (0.80 10.00 4.98 232.47) = 99.999% kept QD2 LEU 73 - QD1 LEU 31 5.65 +/- 0.67 0.403% * 0.1149% (0.92 1.00 0.02 3.27) = 0.000% QG1 VAL 41 - QD1 LEU 31 4.66 +/- 0.34 0.935% * 0.0310% (0.25 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - QD1 LEU 31 13.25 +/- 0.56 0.002% * 0.1242% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - QD1 LEU 31 14.27 +/- 0.73 0.001% * 0.0705% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 252 (0.00, 0.00, 23.44 ppm): 1 diagonal assignment: * QD1 LEU 31 - QD1 LEU 31 (1.00) kept Peak 253 (0.07, 0.00, 23.44 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.62, residual support = 232.4: * O T QD2 LEU 31 - QD1 LEU 31 2.04 +/- 0.07 92.322% * 99.6345% (1.00 10.00 4.62 232.47) = 99.980% kept T QG2 VAL 43 - QD1 LEU 31 3.23 +/- 0.37 7.261% * 0.2484% (0.25 10.00 0.02 0.02) = 0.020% QG2 VAL 83 - QD1 LEU 31 5.27 +/- 0.52 0.393% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% QD1 ILE 89 - QD1 LEU 31 8.14 +/- 0.59 0.025% * 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 = 5.72, residual support = 232.5: * T HA LEU 31 - QD2 LEU 31 1.97 +/- 0.40 99.721% * 99.9324% (1.00 10.00 5.72 232.47) = 100.000% kept T HA LEU 31 - QG2 VAL 43 6.38 +/- 0.32 0.279% * 0.0676% (0.07 10.00 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.02 A, kept. Peak 255 (1.33, 0.07, 21.81 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 5.76, residual support = 232.5: * O T HB2 LEU 31 - QD2 LEU 31 3.05 +/- 0.28 89.052% * 98.7715% (1.00 10.00 5.76 232.47) = 99.996% kept HG LEU 98 - QD2 LEU 31 5.87 +/- 0.76 2.841% * 0.0520% (0.53 1.00 0.02 0.02) = 0.002% T HB2 LEU 31 - QG2 VAL 43 6.44 +/- 0.32 1.146% * 0.0668% (0.07 10.00 0.02 0.02) = 0.001% T QB ALA 84 - QD2 LEU 31 10.18 +/- 0.41 0.069% * 0.4061% (0.41 10.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD2 LEU 31 8.70 +/- 0.55 0.203% * 0.0791% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD2 LEU 31 8.93 +/- 0.55 0.150% * 0.0953% (0.97 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QG2 VAL 43 5.62 +/- 0.30 2.656% * 0.0054% (0.05 1.00 0.02 15.25) = 0.000% HG LEU 98 - QG2 VAL 43 5.88 +/- 0.34 2.008% * 0.0035% (0.04 1.00 0.02 0.49) = 0.000% HB3 LEU 80 - QG2 VAL 43 6.86 +/- 0.43 0.789% * 0.0065% (0.07 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD2 LEU 31 10.84 +/- 0.85 0.057% * 0.0825% (0.84 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD2 LEU 31 11.25 +/- 0.98 0.046% * 0.0886% (0.90 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD2 LEU 31 11.10 +/- 0.58 0.045% * 0.0717% (0.73 1.00 0.02 0.02) = 0.000% QB ALA 84 - QG2 VAL 43 7.24 +/- 0.37 0.565% * 0.0027% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD2 LEU 31 12.53 +/- 0.31 0.020% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD2 LEU 31 14.87 +/- 1.05 0.008% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QG2 VAL 43 10.01 +/- 0.51 0.077% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD2 LEU 31 13.67 +/- 0.50 0.012% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 88 - QG2 VAL 43 9.43 +/- 0.40 0.117% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QG2 VAL 43 9.65 +/- 0.49 0.099% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD2 LEU 31 18.68 +/- 0.59 0.002% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QG2 VAL 43 12.64 +/- 0.44 0.019% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - QG2 VAL 43 14.80 +/- 0.42 0.008% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QG2 VAL 43 14.84 +/- 0.38 0.007% * 0.0049% (0.05 1.00 0.02 0.02) = 0.000% QB ALA 124 - QG2 VAL 43 15.49 +/- 0.56 0.006% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.03 A, kept. Peak 256 (1.12, 0.07, 21.81 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 5.76, residual support = 232.5: * O T HB3 LEU 31 - QD2 LEU 31 2.77 +/- 0.15 98.027% * 99.5873% (1.00 10.00 5.76 232.47) = 99.999% kept T HB3 LEU 31 - QG2 VAL 43 6.12 +/- 0.35 0.902% * 0.0674% (0.07 10.00 0.02 0.02) = 0.001% QG1 VAL 24 - QD2 LEU 31 8.05 +/- 0.72 0.287% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 20 - QD2 LEU 31 8.63 +/- 0.30 0.113% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% QG1 VAL 24 - QG2 VAL 43 7.68 +/- 0.77 0.275% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 20 - QG2 VAL 43 8.34 +/- 0.28 0.143% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - QD2 LEU 31 14.55 +/- 0.95 0.005% * 0.0994% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - QD2 LEU 31 11.40 +/- 0.46 0.020% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - QD2 LEU 31 11.66 +/- 0.52 0.018% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - QD2 LEU 31 14.92 +/- 1.20 0.004% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - QG2 VAL 43 9.04 +/- 0.26 0.086% * 0.0012% (0.01 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - QG2 VAL 43 8.79 +/- 0.27 0.101% * 0.0009% (0.01 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - QG2 VAL 43 12.98 +/- 0.53 0.010% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - QD2 LEU 31 19.93 +/- 1.10 0.001% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - QG2 VAL 43 13.97 +/- 0.82 0.007% * 0.0019% (0.02 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - QG2 VAL 43 17.06 +/- 0.91 0.002% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 257 (0.79, 0.07, 21.81 ppm): 10 chemical-shift based assignments, quality = 0.8, support = 5.88, residual support = 232.4: * O T HG LEU 31 - QD2 LEU 31 2.12 +/- 0.01 89.556% * 98.8743% (0.80 10.00 5.88 232.47) = 99.961% kept QD2 LEU 73 - QD2 LEU 31 3.76 +/- 0.45 4.163% * 0.8120% (0.92 1.00 0.14 3.27) = 0.038% T HG LEU 31 - QG2 VAL 43 4.79 +/- 0.41 0.728% * 0.0669% (0.05 10.00 0.02 0.02) = 0.001% QG1 VAL 41 - QD2 LEU 31 4.63 +/- 0.63 1.126% * 0.0308% (0.25 1.00 0.02 0.02) = 0.000% QD2 LEU 73 - QG2 VAL 43 5.10 +/- 1.20 4.336% * 0.0077% (0.06 1.00 0.02 7.61) = 0.000% QD1 ILE 56 - QD2 LEU 31 12.86 +/- 0.63 0.002% * 0.1232% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - QG2 VAL 43 6.86 +/- 0.18 0.079% * 0.0021% (0.02 1.00 0.02 1.84) = 0.000% HG3 LYS+ 121 - QD2 LEU 31 14.44 +/- 0.89 0.001% * 0.0699% (0.57 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - QG2 VAL 43 10.12 +/- 0.42 0.008% * 0.0083% (0.07 1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - QG2 VAL 43 13.16 +/- 0.60 0.002% * 0.0047% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.47 A violated in 0 structures by 0.00 A, kept. Peak 258 (0.00, 0.07, 21.81 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.62, residual support = 232.5: * O T QD1 LEU 31 - QD2 LEU 31 2.04 +/- 0.07 92.706% * 99.9324% (1.00 10.00 4.62 232.47) = 99.995% kept T QD1 LEU 31 - QG2 VAL 43 3.23 +/- 0.37 7.294% * 0.0676% (0.07 10.00 0.02 0.02) = 0.005% 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 = 0.674, support = 2.87, residual support = 39.5: * O T QB GLN 32 - HA GLN 32 2.34 +/- 0.11 69.266% * 45.4617% (0.69 10.00 2.96 42.85) = 91.184% kept T QB GLN 32 - HA GLU- 29 2.75 +/- 0.22 28.401% * 6.9234% (0.45 10.00 0.47 0.13) = 5.694% kept T QB GLN 32 - HA LYS+ 33 4.25 +/- 0.28 2.305% * 46.7832% (0.71 10.00 4.71 14.19) = 3.123% kept HB VAL 24 - HA GLU- 29 10.20 +/- 0.50 0.011% * 0.0293% (0.44 1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HA GLN 32 11.74 +/- 0.64 0.005% * 0.0364% (0.55 1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HA LYS+ 33 12.30 +/- 0.57 0.003% * 0.0375% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 24 - HA GLN 32 14.05 +/- 0.53 0.002% * 0.0451% (0.68 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA LYS+ 33 16.15 +/- 1.00 0.001% * 0.0432% (0.65 1.00 0.02 0.02) = 0.000% HB VAL 24 - HA LYS+ 33 16.47 +/- 0.29 0.001% * 0.0464% (0.70 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HA LYS+ 33 13.52 +/- 2.31 0.004% * 0.0072% (0.11 1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HA GLU- 29 16.76 +/- 0.66 0.001% * 0.0237% (0.36 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA GLN 32 19.02 +/- 0.64 0.000% * 0.0420% (0.63 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HA GLU- 29 15.74 +/- 2.42 0.001% * 0.0046% (0.07 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HA GLN 32 17.27 +/- 2.39 0.001% * 0.0070% (0.11 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA GLU- 29 20.94 +/- 1.08 0.000% * 0.0273% (0.41 1.00 0.02 0.02) = 0.000% T HG2 PRO 58 - HA LYS+ 33 26.74 +/- 0.87 0.000% * 0.0926% (0.14 10.00 0.02 0.02) = 0.000% T HG2 PRO 58 - HA GLN 32 27.00 +/- 1.00 0.000% * 0.0900% (0.14 10.00 0.02 0.02) = 0.000% T HG3 PRO 52 - HA GLN 32 28.89 +/- 1.12 0.000% * 0.0900% (0.14 10.00 0.02 0.02) = 0.000% T HG2 PRO 58 - HA GLU- 29 27.54 +/- 0.97 0.000% * 0.0586% (0.09 10.00 0.02 0.02) = 0.000% T HG3 PRO 52 - HA LYS+ 33 30.26 +/- 1.14 0.000% * 0.0926% (0.14 10.00 0.02 0.02) = 0.000% T HG3 PRO 52 - HA GLU- 29 28.37 +/- 1.34 0.000% * 0.0586% (0.09 10.00 0.02 0.02) = 0.000% Distance limit 2.67 A violated in 0 structures by 0.00 A, kept. Peak 262 (2.39, 4.00, 59.42 ppm): 21 chemical-shift based assignments, quality = 0.682, support = 3.2, residual support = 37.3: * O T QG GLN 32 - HA GLN 32 2.51 +/- 0.22 77.580% * 41.9883% (0.69 10.00 3.09 42.85) = 82.241% kept T QG GLN 32 - HA LYS+ 33 4.08 +/- 1.00 13.308% * 43.2089% (0.71 10.00 4.34 14.19) = 14.518% kept T QG GLN 32 - HA GLU- 29 4.11 +/- 0.78 9.090% * 14.1261% (0.45 10.00 1.03 0.13) = 3.242% kept T HB2 GLU- 100 - HA GLN 32 11.55 +/- 0.79 0.010% * 0.1167% (0.19 10.00 0.02 0.02) = 0.000% T HB2 GLU- 100 - HA LYS+ 33 12.83 +/- 0.88 0.005% * 0.1201% (0.20 10.00 0.02 0.02) = 0.000% T HB2 GLU- 100 - HA GLU- 29 16.81 +/- 0.82 0.001% * 0.0760% (0.12 10.00 0.02 0.02) = 0.000% QG GLU- 79 - HA GLU- 29 13.97 +/- 0.59 0.003% * 0.0237% (0.39 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HA GLN 32 17.45 +/- 0.52 0.001% * 0.0364% (0.60 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HA LYS+ 33 18.33 +/- 0.46 0.001% * 0.0375% (0.61 1.00 0.02 0.02) = 0.000% HB VAL 107 - HA GLN 32 20.59 +/- 0.51 0.000% * 0.0255% (0.42 1.00 0.02 0.02) = 0.000% HB VAL 107 - HA LYS+ 33 21.77 +/- 0.37 0.000% * 0.0262% (0.43 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HA GLN 32 18.48 +/- 0.34 0.001% * 0.0093% (0.15 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HA GLU- 29 17.63 +/- 0.32 0.001% * 0.0061% (0.10 1.00 0.02 0.02) = 0.000% T HB2 GLN 116 - HA LYS+ 33 28.67 +/- 0.52 0.000% * 0.0855% (0.14 10.00 0.02 0.02) = 0.000% HB VAL 107 - HA GLU- 29 22.19 +/- 0.38 0.000% * 0.0166% (0.27 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HA LYS+ 33 20.37 +/- 0.34 0.000% * 0.0096% (0.16 1.00 0.02 0.02) = 0.000% T HB2 GLN 116 - HA GLU- 29 30.30 +/- 0.59 0.000% * 0.0541% (0.09 10.00 0.02 0.02) = 0.000% QE LYS+ 112 - HA LYS+ 33 25.36 +/- 0.70 0.000% * 0.0096% (0.16 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HA GLN 32 25.40 +/- 0.77 0.000% * 0.0093% (0.15 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HA GLU- 29 26.13 +/- 0.75 0.000% * 0.0061% (0.10 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HA GLN 32 28.38 +/- 0.59 0.000% * 0.0083% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 263 (4.00, 2.11, 27.95 ppm): 10 chemical-shift based assignments, quality = 0.712, support = 2.74, residual support = 37.3: * O T HA GLN 32 - QB GLN 32 2.34 +/- 0.11 69.281% * 41.1249% (0.69 10.00 2.96 42.85) = 86.037% kept T HA GLU- 29 - QB GLN 32 2.75 +/- 0.22 28.407% * 12.5641% (0.90 10.00 0.47 0.13) = 10.778% kept T HA LYS+ 33 - QB GLN 32 4.25 +/- 0.28 2.306% * 45.7541% (0.76 10.00 4.71 14.19) = 3.186% kept HB2 SER 82 - QB GLN 32 14.30 +/- 0.80 0.001% * 0.0578% (0.97 1.00 0.02 0.02) = 0.000% HA VAL 70 - QB GLN 32 12.68 +/- 0.34 0.003% * 0.0268% (0.45 1.00 0.02 0.02) = 0.000% HA VAL 18 - QB GLN 32 14.37 +/- 0.38 0.001% * 0.0553% (0.92 1.00 0.02 0.02) = 0.000% T HD2 PRO 52 - QB GLN 32 25.86 +/- 0.78 0.000% * 0.2914% (0.49 10.00 0.02 0.02) = 0.000% HA ALA 88 - QB GLN 32 19.59 +/- 0.48 0.000% * 0.0435% (0.73 1.00 0.02 0.02) = 0.000% HA SER 48 - QB GLN 32 23.02 +/- 0.68 0.000% * 0.0553% (0.92 1.00 0.02 0.02) = 0.000% HA GLN 116 - QB GLN 32 24.86 +/- 0.59 0.000% * 0.0268% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 264 (2.11, 2.11, 27.95 ppm): 1 diagonal assignment: * QB GLN 32 - QB GLN 32 (1.00) kept Peak 265 (2.39, 2.11, 27.95 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.18, residual support = 42.9: * O T QG GLN 32 - QB GLN 32 2.12 +/- 0.01 99.996% * 99.7611% (1.00 10.00 3.18 42.85) = 100.000% kept QG GLU- 79 - QB GLN 32 14.64 +/- 0.52 0.001% * 0.0865% (0.87 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - QB GLN 32 12.51 +/- 0.70 0.003% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HB VAL 107 - QB GLN 32 19.69 +/- 0.48 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - QB GLN 32 16.84 +/- 0.45 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - QB GLN 32 23.55 +/- 0.70 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - QB GLN 32 26.73 +/- 0.55 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.57 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 = 0.712, support = 3.15, residual support = 35.9: * O T HA GLN 32 - QG GLN 32 2.51 +/- 0.22 77.590% * 35.7077% (0.69 10.00 3.09 42.85) = 78.745% kept T HA LYS+ 33 - QG GLN 32 4.08 +/- 1.00 13.310% * 39.7271% (0.76 10.00 4.34 14.19) = 15.029% kept T HA GLU- 29 - QG GLN 32 4.11 +/- 0.78 9.091% * 24.0996% (0.90 10.00 1.03 0.13) = 6.227% kept HA VAL 70 - QG GLN 32 12.81 +/- 0.35 0.005% * 0.0233% (0.45 1.00 0.02 0.02) = 0.000% HA VAL 18 - QG GLN 32 15.20 +/- 0.62 0.002% * 0.0480% (0.92 1.00 0.02 0.02) = 0.000% HB2 SER 82 - QG GLN 32 15.48 +/- 1.24 0.001% * 0.0502% (0.97 1.00 0.02 0.02) = 0.000% T HA GLN 116 - QG GLN 32 25.34 +/- 0.62 0.000% * 0.2331% (0.45 10.00 0.02 0.02) = 0.000% HA ALA 88 - QG GLN 32 20.59 +/- 1.33 0.000% * 0.0377% (0.73 1.00 0.02 0.02) = 0.000% HA SER 48 - QG GLN 32 24.25 +/- 0.81 0.000% * 0.0480% (0.92 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QG GLN 32 26.94 +/- 0.67 0.000% * 0.0253% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.61 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 = 3.18, residual support = 42.9: * O T QB GLN 32 - QG GLN 32 2.12 +/- 0.01 99.993% * 99.6746% (1.00 10.00 3.18 42.85) = 100.000% kept HB VAL 24 - QG GLN 32 12.62 +/- 1.27 0.003% * 0.0988% (0.99 1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - QG GLN 32 12.13 +/- 0.72 0.003% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - QG GLN 32 17.99 +/- 0.74 0.000% * 0.0920% (0.92 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - QG GLN 32 15.22 +/- 1.92 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - QG GLN 32 25.71 +/- 0.88 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - QG GLN 32 27.35 +/- 0.99 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.65 A violated in 0 structures by 0.00 A, kept. Peak 268 (2.39, 2.39, 33.78 ppm): 1 diagonal assignment: * QG GLN 32 - QG GLN 32 (1.00) kept Peak 269 (4.01, 4.01, 59.34 ppm): 3 diagonal assignments: * HA LYS+ 33 - HA LYS+ 33 (1.00) kept HA GLU- 29 - HA GLU- 29 (0.27) kept HA GLN 32 - HA GLN 32 (0.07) kept Peak 270 (1.86, 4.01, 59.34 ppm): 42 chemical-shift based assignments, quality = 1.0, support = 6.38, residual support = 156.3: * O T QB LYS+ 33 - HA LYS+ 33 2.22 +/- 0.05 98.735% * 96.5845% (1.00 10.00 6.38 156.28) = 99.998% kept T QB LYS+ 33 - HA GLN 32 5.36 +/- 0.19 0.508% * 0.2484% (0.26 10.00 0.02 14.19) = 0.001% T QB LYS+ 33 - HA GLU- 29 6.01 +/- 0.65 0.307% * 0.2697% (0.28 10.00 0.02 0.02) = 0.001% HB3 GLN 30 - HA GLU- 29 5.86 +/- 0.19 0.306% * 0.0067% (0.07 1.00 0.02 24.39) = 0.000% HB3 GLN 30 - HA LYS+ 33 7.87 +/- 0.26 0.052% * 0.0241% (0.25 1.00 0.02 0.13) = 0.000% HB3 LYS+ 38 - HA LYS+ 33 9.74 +/- 0.20 0.014% * 0.0397% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA GLN 32 7.63 +/- 0.13 0.061% * 0.0062% (0.06 1.00 0.02 1.69) = 0.000% T QB LYS+ 81 - HA GLU- 29 16.63 +/- 0.34 0.001% * 0.2602% (0.27 10.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HA LYS+ 33 21.54 +/- 0.28 0.000% * 0.9321% (0.97 10.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA GLN 32 10.57 +/- 0.21 0.009% * 0.0102% (0.11 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HA GLN 32 19.25 +/- 0.25 0.000% * 0.2397% (0.25 10.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA LYS+ 33 16.81 +/- 0.56 0.001% * 0.0892% (0.92 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA LYS+ 33 18.16 +/- 0.53 0.000% * 0.0914% (0.95 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA LYS+ 33 18.48 +/- 0.62 0.000% * 0.0914% (0.95 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA GLN 32 15.10 +/- 0.76 0.001% * 0.0235% (0.24 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA LYS+ 33 20.15 +/- 0.45 0.000% * 0.0947% (0.98 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA GLN 32 16.38 +/- 0.74 0.001% * 0.0235% (0.24 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA GLU- 29 15.44 +/- 0.24 0.001% * 0.0111% (0.11 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA GLU- 29 18.36 +/- 0.74 0.000% * 0.0255% (0.26 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA GLU- 29 18.75 +/- 0.81 0.000% * 0.0255% (0.26 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA GLN 32 18.88 +/- 0.63 0.000% * 0.0243% (0.25 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA GLN 32 19.40 +/- 0.87 0.000% * 0.0229% (0.24 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HA LYS+ 33 29.88 +/- 0.79 0.000% * 0.2408% (0.25 10.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA GLU- 29 21.55 +/- 0.70 0.000% * 0.0249% (0.26 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA GLU- 29 22.06 +/- 0.62 0.000% * 0.0264% (0.27 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA LYS+ 33 22.13 +/- 0.97 0.000% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA LYS+ 33 28.29 +/- 0.67 0.000% * 0.0957% (0.99 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA LYS+ 33 26.20 +/- 0.64 0.000% * 0.0547% (0.57 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA LYS+ 33 29.95 +/- 1.52 0.000% * 0.0932% (0.97 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA GLU- 29 24.25 +/- 0.84 0.000% * 0.0267% (0.28 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HA GLU- 29 28.45 +/- 0.56 0.000% * 0.0672% (0.07 10.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HA GLN 32 28.70 +/- 0.75 0.000% * 0.0619% (0.06 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA GLN 32 25.57 +/- 0.83 0.000% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA GLU- 29 25.71 +/- 0.82 0.000% * 0.0153% (0.16 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA GLN 32 25.52 +/- 0.81 0.000% * 0.0141% (0.15 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA GLU- 29 28.72 +/- 1.62 0.000% * 0.0260% (0.27 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA LYS+ 33 26.66 +/- 1.02 0.000% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA GLN 32 23.19 +/- 0.96 0.000% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA GLN 32 29.83 +/- 1.46 0.000% * 0.0240% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA GLU- 29 25.98 +/- 0.89 0.000% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA GLU- 29 24.27 +/- 1.17 0.000% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA GLN 32 24.54 +/- 1.20 0.000% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 272 (1.38, 4.01, 59.34 ppm): 45 chemical-shift based assignments, quality = 1.0, support = 6.18, residual support = 156.2: * O T HG3 LYS+ 33 - HA LYS+ 33 3.16 +/- 0.24 91.000% * 94.7097% (1.00 10.00 6.18 156.28) = 99.975% kept T HG3 LYS+ 33 - HA GLU- 29 6.76 +/- 1.88 4.823% * 0.2644% (0.28 10.00 0.02 0.02) = 0.015% T HG3 LYS+ 33 - HA GLN 32 6.03 +/- 0.81 3.397% * 0.2436% (0.26 10.00 0.02 14.19) = 0.010% HB3 LEU 73 - HA LYS+ 33 11.39 +/- 0.51 0.046% * 0.0914% (0.97 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HA LYS+ 33 17.37 +/- 1.86 0.004% * 0.8959% (0.95 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HA GLN 32 14.54 +/- 1.97 0.014% * 0.2304% (0.24 10.00 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 33 10.90 +/- 0.48 0.060% * 0.0498% (0.53 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA GLN 32 8.81 +/- 0.61 0.224% * 0.0128% (0.14 1.00 0.02 0.02) = 0.000% HB VAL 42 - HA LYS+ 33 12.25 +/- 0.31 0.029% * 0.0939% (0.99 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA GLU- 29 10.17 +/- 0.34 0.088% * 0.0255% (0.27 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HA LYS+ 33 20.05 +/- 0.69 0.002% * 0.7584% (0.80 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA LYS+ 33 21.07 +/- 1.13 0.001% * 0.9387% (0.99 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA GLN 32 11.54 +/- 0.38 0.042% * 0.0235% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 33 15.04 +/- 2.28 0.012% * 0.0758% (0.80 1.00 0.02 0.02) = 0.000% HB VAL 42 - HA GLN 32 12.33 +/- 0.29 0.028% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HA GLN 32 17.70 +/- 0.77 0.003% * 0.1950% (0.21 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HA GLU- 29 19.26 +/- 1.82 0.002% * 0.2501% (0.26 10.00 0.02 0.02) = 0.000% QB LEU 98 - HA GLU- 29 12.31 +/- 0.63 0.030% * 0.0139% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 33 12.79 +/- 0.59 0.024% * 0.0146% (0.15 1.00 0.02 0.02) = 0.000% HB VAL 42 - HA GLU- 29 14.18 +/- 0.34 0.012% * 0.0262% (0.28 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HA GLU- 29 20.49 +/- 0.86 0.001% * 0.2117% (0.22 10.00 0.02 0.02) = 0.000% HG LEU 98 - HA GLN 32 10.57 +/- 0.54 0.075% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA GLU- 29 23.41 +/- 1.26 0.001% * 0.2621% (0.28 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA GLN 32 23.20 +/- 1.09 0.001% * 0.2414% (0.25 10.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 33 16.72 +/- 0.57 0.004% * 0.0263% (0.28 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA GLU- 29 17.65 +/- 2.30 0.004% * 0.0212% (0.22 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA GLU- 29 13.50 +/- 0.56 0.017% * 0.0041% (0.04 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA GLU- 29 13.68 +/- 0.64 0.016% * 0.0041% (0.04 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA GLU- 29 15.02 +/- 0.46 0.008% * 0.0074% (0.08 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA GLN 32 18.63 +/- 2.11 0.003% * 0.0195% (0.21 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA GLU- 29 15.29 +/- 0.21 0.008% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 33 19.03 +/- 0.29 0.002% * 0.0211% (0.22 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA LYS+ 33 18.16 +/- 0.37 0.003% * 0.0146% (0.15 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA GLN 32 16.93 +/- 0.35 0.004% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA GLN 32 16.76 +/- 0.25 0.004% * 0.0054% (0.06 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA LYS+ 33 22.42 +/- 2.33 0.001% * 0.0236% (0.25 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA GLN 32 16.17 +/- 0.46 0.006% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA LYS+ 33 24.36 +/- 0.65 0.000% * 0.0236% (0.25 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA LYS+ 33 30.90 +/- 0.56 0.000% * 0.0849% (0.90 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA GLN 32 21.63 +/- 2.28 0.001% * 0.0061% (0.06 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA GLU- 29 23.14 +/- 0.69 0.001% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA GLN 32 23.21 +/- 0.56 0.001% * 0.0061% (0.06 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA GLU- 29 24.81 +/- 2.43 0.001% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA GLN 32 30.39 +/- 0.66 0.000% * 0.0218% (0.23 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA GLU- 29 31.45 +/- 0.59 0.000% * 0.0237% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.09 A, kept. Peak 273 (1.63, 4.01, 59.34 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.95, residual support = 156.3: * T QD LYS+ 33 - HA LYS+ 33 3.09 +/- 0.83 96.957% * 97.7340% (1.00 10.00 4.95 156.28) = 99.992% kept T QD LYS+ 33 - HA GLU- 29 6.23 +/- 1.61 1.719% * 0.2729% (0.28 10.00 0.02 0.02) = 0.005% T QD LYS+ 33 - HA GLN 32 6.39 +/- 1.34 1.297% * 0.2513% (0.26 10.00 0.02 14.19) = 0.003% HD2 LYS+ 74 - HA LYS+ 33 18.23 +/- 0.67 0.005% * 0.0553% (0.57 1.00 0.02 0.02) = 0.000% QB ALA 57 - HA LYS+ 33 21.38 +/- 0.94 0.002% * 0.0848% (0.87 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA LYS+ 33 31.92 +/- 0.51 0.000% * 0.8765% (0.90 10.00 0.02 0.02) = 0.000% HB3 LEU 123 - HA LYS+ 33 22.49 +/- 0.92 0.001% * 0.0977% (1.00 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA GLU- 29 16.95 +/- 0.50 0.008% * 0.0154% (0.16 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA GLN 32 18.08 +/- 0.61 0.005% * 0.0142% (0.15 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA GLN 32 30.32 +/- 0.65 0.000% * 0.2254% (0.23 10.00 0.02 0.02) = 0.000% QB ALA 57 - HA GLU- 29 21.15 +/- 1.08 0.002% * 0.0237% (0.24 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA GLU- 29 31.79 +/- 0.52 0.000% * 0.2447% (0.25 10.00 0.02 0.02) = 0.000% QB ALA 57 - HA GLN 32 21.68 +/- 1.05 0.002% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HA GLN 32 23.38 +/- 0.96 0.001% * 0.0251% (0.26 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HA GLU- 29 26.45 +/- 1.09 0.001% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HA LYS+ 33 31.07 +/- 1.29 0.000% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HA GLU- 29 29.76 +/- 1.25 0.000% * 0.0054% (0.06 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HA GLN 32 30.88 +/- 1.15 0.000% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.15 A, kept. Peak 274 (2.92, 4.01, 59.34 ppm): 24 chemical-shift based assignments, quality = 0.823, support = 5.13, residual support = 127.0: * T QE LYS+ 33 - HA LYS+ 33 3.48 +/- 0.81 29.800% * 71.2800% (1.00 10.00 5.62 156.28) = 79.017% kept T HB2 ASN 35 - HA GLN 32 2.92 +/- 0.45 56.089% * 6.2529% (0.09 10.00 2.31 7.59) = 13.046% kept T HB2 ASN 28 - HA GLU- 29 3.77 +/- 0.05 10.904% * 19.5065% (0.27 10.00 4.88 31.69) = 7.912% kept T QE LYS+ 33 - HA GLU- 29 6.63 +/- 1.87 1.283% * 0.1990% (0.28 10.00 0.02 0.02) = 0.010% T HB2 ASN 35 - HA LYS+ 33 5.66 +/- 0.18 0.929% * 0.2431% (0.34 10.00 0.02 0.63) = 0.008% T QE LYS+ 33 - HA GLN 32 6.70 +/- 1.36 0.561% * 0.1833% (0.26 10.00 0.02 14.19) = 0.004% T HB2 ASN 28 - HA GLN 32 7.02 +/- 0.28 0.282% * 0.1797% (0.25 10.00 0.02 0.02) = 0.002% T HB2 ASN 28 - HA LYS+ 33 9.91 +/- 0.25 0.034% * 0.6987% (0.98 10.00 0.02 0.02) = 0.001% T HB2 ASN 35 - HA GLU- 29 8.26 +/- 0.47 0.096% * 0.0679% (0.10 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HA LYS+ 33 20.12 +/- 1.23 0.001% * 0.6393% (0.90 10.00 0.02 0.02) = 0.000% HB2 ASN 69 - HA LYS+ 33 12.82 +/- 1.05 0.008% * 0.0110% (0.15 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HA LYS+ 33 20.46 +/- 0.85 0.000% * 0.1587% (0.22 10.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HA GLU- 29 16.77 +/- 0.83 0.001% * 0.0443% (0.06 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HA GLU- 29 22.04 +/- 1.31 0.000% * 0.1785% (0.25 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HA GLN 32 22.04 +/- 1.14 0.000% * 0.1644% (0.23 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA GLU- 29 14.55 +/- 0.47 0.003% * 0.0137% (0.19 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA LYS+ 33 18.85 +/- 0.25 0.001% * 0.0490% (0.69 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA GLN 32 15.25 +/- 0.33 0.003% * 0.0126% (0.18 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HA GLN 32 19.61 +/- 0.66 0.001% * 0.0408% (0.06 10.00 0.02 0.02) = 0.000% HB2 ASN 69 - HA GLN 32 15.58 +/- 0.90 0.002% * 0.0028% (0.04 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA LYS+ 33 25.26 +/- 0.75 0.000% * 0.0461% (0.65 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA GLU- 29 21.11 +/- 0.78 0.000% * 0.0129% (0.18 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HA GLU- 29 18.41 +/- 0.90 0.001% * 0.0031% (0.04 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA GLN 32 23.91 +/- 0.57 0.000% * 0.0119% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 3.30 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 = 6.38, residual support = 156.3: * O T HA LYS+ 33 - QB LYS+ 33 2.22 +/- 0.05 98.287% * 98.1731% (1.00 10.00 6.38 156.28) = 99.995% kept T HA GLU- 29 - QB LYS+ 33 6.01 +/- 0.65 0.307% * 0.9474% (0.97 10.00 0.02 0.02) = 0.003% T HA GLN 32 - QB LYS+ 33 5.36 +/- 0.19 0.506% * 0.2730% (0.28 10.00 0.02 14.19) = 0.001% HB2 SER 37 - QB LYS+ 33 5.52 +/- 0.89 0.859% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HA VAL 70 - QB LYS+ 33 8.81 +/- 0.71 0.032% * 0.0852% (0.87 1.00 0.02 0.02) = 0.000% HA VAL 18 - QB LYS+ 33 10.64 +/- 0.54 0.009% * 0.0929% (0.95 1.00 0.02 0.02) = 0.000% HB2 SER 82 - QB LYS+ 33 16.87 +/- 0.68 0.001% * 0.0880% (0.90 1.00 0.02 0.02) = 0.000% HA GLN 116 - QB LYS+ 33 22.05 +/- 0.68 0.000% * 0.0852% (0.87 1.00 0.02 0.02) = 0.000% T HD2 PRO 52 - QB LYS+ 33 24.74 +/- 0.70 0.000% * 0.1515% (0.15 10.00 0.02 0.02) = 0.000% HA SER 48 - QB LYS+ 33 22.10 +/- 0.77 0.000% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% HA ALA 88 - QB LYS+ 33 21.59 +/- 0.41 0.000% * 0.0303% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 276 (1.86, 1.86, 32.27 ppm): 1 diagonal assignment: * QB LYS+ 33 - QB LYS+ 33 (1.00) kept Peak 278 (1.38, 1.86, 32.27 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 6.19, residual support = 156.3: * O T HG3 LYS+ 33 - QB LYS+ 33 2.44 +/- 0.10 99.822% * 96.3761% (1.00 10.00 6.19 156.28) = 100.000% kept T QB LEU 98 - QB LYS+ 33 9.56 +/- 0.58 0.029% * 0.5071% (0.53 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - QB LYS+ 33 8.15 +/- 0.52 0.081% * 0.0930% (0.97 1.00 0.02 0.02) = 0.000% HB VAL 42 - QB LYS+ 33 9.47 +/- 0.48 0.030% * 0.0955% (0.99 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QB LYS+ 33 16.11 +/- 1.62 0.001% * 0.9117% (0.95 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QB LYS+ 33 16.87 +/- 1.08 0.001% * 0.9552% (0.99 10.00 0.02 0.02) = 0.000% QB ALA 12 - QB LYS+ 33 12.30 +/- 1.80 0.011% * 0.0772% (0.80 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QB LYS+ 33 17.23 +/- 0.73 0.001% * 0.7717% (0.80 10.00 0.02 0.02) = 0.000% HG LEU 98 - QB LYS+ 33 10.83 +/- 0.63 0.014% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QB LYS+ 33 12.86 +/- 0.58 0.005% * 0.0268% (0.28 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QB LYS+ 33 14.83 +/- 0.48 0.002% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 84 - QB LYS+ 33 15.98 +/- 0.39 0.001% * 0.0215% (0.22 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QB LYS+ 33 19.19 +/- 2.15 0.001% * 0.0240% (0.25 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QB LYS+ 33 20.05 +/- 0.62 0.000% * 0.0240% (0.25 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QB LYS+ 33 25.98 +/- 0.52 0.000% * 0.0864% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 279 (1.63, 1.86, 32.27 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.06, residual support = 156.3: * O T QD LYS+ 33 - QB LYS+ 33 2.34 +/- 0.32 99.996% * 97.3258% (1.00 10.00 5.06 156.28) = 100.000% kept T HD2 LYS+ 74 - QB LYS+ 33 14.28 +/- 0.64 0.003% * 0.5510% (0.57 10.00 0.02 0.02) = 0.000% T HB3 LEU 123 - QB LYS+ 33 19.14 +/- 0.95 0.000% * 0.9733% (1.00 10.00 0.02 0.02) = 0.000% QB ALA 57 - QB LYS+ 33 17.40 +/- 0.85 0.001% * 0.0844% (0.87 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QB LYS+ 33 27.20 +/- 0.57 0.000% * 0.8728% (0.90 10.00 0.02 0.02) = 0.000% T HG3 ARG+ 54 - QB LYS+ 33 25.73 +/- 1.21 0.000% * 0.1926% (0.20 10.00 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.01 A, kept. Peak 280 (2.92, 1.86, 32.27 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.63, residual support = 156.3: * T QE LYS+ 33 - QB LYS+ 33 2.75 +/- 0.66 98.493% * 98.6189% (1.00 10.00 5.63 156.28) = 99.999% kept HB2 ASN 35 - QB LYS+ 33 6.37 +/- 0.29 1.242% * 0.0336% (0.34 1.00 0.02 0.63) = 0.000% HB2 ASN 28 - QB LYS+ 33 8.69 +/- 0.55 0.193% * 0.0967% (0.98 1.00 0.02 0.02) = 0.000% T QE LYS+ 65 - QB LYS+ 33 16.20 +/- 1.04 0.005% * 0.8844% (0.90 10.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - QB LYS+ 33 16.46 +/- 0.81 0.004% * 0.2196% (0.22 10.00 0.02 0.02) = 0.000% HB2 ASN 69 - QB LYS+ 33 10.77 +/- 1.13 0.057% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - QB LYS+ 33 16.13 +/- 0.37 0.004% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - QB LYS+ 33 20.85 +/- 0.79 0.001% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 5.42 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 = 6.16, residual support = 154.6: * O T HA LYS+ 33 - HG3 LYS+ 33 3.16 +/- 0.24 80.553% * 74.2013% (1.00 10.00 6.18 156.28) = 98.809% kept T HA GLN 32 - HG3 LYS+ 33 6.03 +/- 0.81 3.316% * 20.6307% (0.28 10.00 4.46 14.19) = 1.131% kept T HA GLU- 29 - HG3 LYS+ 33 6.76 +/- 1.88 4.795% * 0.7161% (0.97 10.00 0.02 0.02) = 0.057% HB2 SER 37 - HG3 LYS+ 33 6.19 +/- 2.23 10.754% * 0.0165% (0.22 1.00 0.02 0.02) = 0.003% HA VAL 18 - HG3 LYS+ 65 8.48 +/- 1.27 0.330% * 0.0606% (0.82 1.00 0.02 0.02) = 0.000% HA VAL 70 - HG3 LYS+ 33 9.82 +/- 1.30 0.098% * 0.0644% (0.87 1.00 0.02 0.02) = 0.000% HA VAL 18 - HG3 LYS+ 33 12.14 +/- 0.59 0.028% * 0.0702% (0.95 1.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HG3 LYS+ 102 17.37 +/- 1.86 0.004% * 0.3686% (0.50 10.00 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 102 14.54 +/- 1.97 0.013% * 0.1025% (0.14 10.00 0.02 0.02) = 0.000% HA VAL 70 - HG3 LYS+ 65 13.03 +/- 0.81 0.020% * 0.0556% (0.75 1.00 0.02 0.02) = 0.000% HA GLN 116 - HG3 LYS+ 65 13.53 +/- 1.08 0.018% * 0.0556% (0.75 1.00 0.02 0.02) = 0.000% T HA GLU- 29 - HG3 LYS+ 102 19.26 +/- 1.82 0.002% * 0.3557% (0.48 10.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HG3 LYS+ 106 20.05 +/- 0.69 0.001% * 0.4715% (0.64 10.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HG3 LYS+ 65 21.07 +/- 1.13 0.001% * 0.6408% (0.86 10.00 0.02 0.02) = 0.000% T HA GLU- 29 - HG3 LYS+ 106 20.49 +/- 0.86 0.001% * 0.4550% (0.61 10.00 0.02 0.02) = 0.000% HA GLN 116 - HG3 LYS+ 106 13.92 +/- 0.31 0.013% * 0.0409% (0.55 1.00 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 106 17.70 +/- 0.77 0.003% * 0.1311% (0.18 10.00 0.02 0.02) = 0.000% HA VAL 70 - HG3 LYS+ 106 14.62 +/- 0.60 0.009% * 0.0409% (0.55 1.00 0.02 0.02) = 0.000% T HA GLU- 29 - HG3 LYS+ 65 23.41 +/- 1.26 0.001% * 0.6184% (0.83 10.00 0.02 0.02) = 0.000% HA VAL 70 - HG3 LYS+ 102 15.55 +/- 1.27 0.007% * 0.0320% (0.43 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG3 LYS+ 33 18.93 +/- 2.13 0.003% * 0.0665% (0.90 1.00 0.02 0.02) = 0.000% HA VAL 18 - HG3 LYS+ 106 17.42 +/- 0.81 0.003% * 0.0446% (0.60 1.00 0.02 0.02) = 0.000% T HD2 PRO 52 - HG3 LYS+ 106 19.02 +/- 0.49 0.002% * 0.0728% (0.10 10.00 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 65 23.20 +/- 1.09 0.001% * 0.1782% (0.24 10.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 106 16.03 +/- 0.78 0.005% * 0.0146% (0.20 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG3 LYS+ 106 20.27 +/- 1.24 0.001% * 0.0423% (0.57 1.00 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 65 20.05 +/- 1.61 0.001% * 0.0337% (0.45 1.00 0.02 0.02) = 0.000% HB2 SER 37 - HG3 LYS+ 102 17.37 +/- 1.91 0.004% * 0.0082% (0.11 1.00 0.02 0.02) = 0.000% HA VAL 18 - HG3 LYS+ 102 22.27 +/- 1.02 0.001% * 0.0349% (0.47 1.00 0.02 0.02) = 0.000% HA GLN 116 - HG3 LYS+ 102 22.27 +/- 1.29 0.001% * 0.0320% (0.43 1.00 0.02 0.02) = 0.000% HB2 SER 37 - HG3 LYS+ 65 19.43 +/- 1.13 0.002% * 0.0143% (0.19 1.00 0.02 0.02) = 0.000% HA GLN 116 - HG3 LYS+ 33 24.64 +/- 0.84 0.000% * 0.0644% (0.87 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG3 LYS+ 102 23.71 +/- 1.65 0.001% * 0.0331% (0.45 1.00 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 33 24.84 +/- 1.42 0.000% * 0.0390% (0.53 1.00 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 106 22.22 +/- 0.73 0.001% * 0.0248% (0.33 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 65 20.08 +/- 1.38 0.001% * 0.0099% (0.13 1.00 0.02 0.02) = 0.000% HB2 SER 37 - HG3 LYS+ 106 20.47 +/- 0.75 0.001% * 0.0105% (0.14 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 33 24.14 +/- 1.32 0.001% * 0.0229% (0.31 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG3 LYS+ 65 27.49 +/- 1.39 0.000% * 0.0575% (0.77 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 102 22.09 +/- 1.14 0.001% * 0.0114% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 65 28.56 +/- 0.94 0.000% * 0.0198% (0.27 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 33 27.71 +/- 1.10 0.000% * 0.0114% (0.15 1.00 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 102 30.69 +/- 0.74 0.000% * 0.0194% (0.26 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 102 29.13 +/- 0.98 0.000% * 0.0057% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 3.52 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 = 0.85, support = 6.1, residual support = 148.6: * O T QB LYS+ 33 - HG3 LYS+ 33 2.44 +/- 0.10 49.072% * 60.0127% (1.00 10.00 6.19 156.28) = 62.428% kept O T QB LYS+ 106 - HG3 LYS+ 106 2.44 +/- 0.04 49.130% * 36.0742% (0.60 10.00 5.95 135.72) = 37.570% kept HB3 ASP- 105 - HG3 LYS+ 106 5.22 +/- 0.30 0.541% * 0.0374% (0.62 1.00 0.02 19.58) = 0.000% HB ILE 103 - HG3 LYS+ 106 5.52 +/- 0.57 0.453% * 0.0361% (0.60 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG3 LYS+ 102 6.15 +/- 0.84 0.339% * 0.0282% (0.47 1.00 0.02 22.60) = 0.000% HB3 GLN 30 - HG3 LYS+ 33 6.21 +/- 1.44 0.411% * 0.0150% (0.25 1.00 0.02 0.13) = 0.000% T QB LYS+ 106 - HG3 LYS+ 102 11.52 +/- 1.08 0.005% * 0.2820% (0.47 10.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 65 10.38 +/- 1.42 0.012% * 0.0478% (0.80 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 LYS+ 33 10.76 +/- 1.51 0.011% * 0.0247% (0.41 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HG3 LYS+ 65 16.87 +/- 1.08 0.000% * 0.5182% (0.86 10.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HG3 LYS+ 102 16.11 +/- 1.62 0.001% * 0.2981% (0.50 10.00 0.02 0.02) = 0.000% T QB LYS+ 106 - HG3 LYS+ 33 17.53 +/- 0.73 0.000% * 0.5677% (0.95 10.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HG3 LYS+ 106 17.23 +/- 0.73 0.000% * 0.3814% (0.64 10.00 0.02 0.02) = 0.000% T QB LYS+ 106 - HG3 LYS+ 65 18.13 +/- 0.75 0.000% * 0.4902% (0.82 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 LYS+ 102 12.00 +/- 1.21 0.004% * 0.0292% (0.49 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 LYS+ 102 12.37 +/- 2.08 0.005% * 0.0123% (0.20 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 33 15.52 +/- 1.71 0.001% * 0.0554% (0.92 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 65 12.53 +/- 0.89 0.003% * 0.0129% (0.22 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 65 16.22 +/- 1.83 0.001% * 0.0500% (0.83 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG3 LYS+ 65 14.85 +/- 1.07 0.001% * 0.0293% (0.49 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG3 LYS+ 106 14.45 +/- 0.83 0.001% * 0.0216% (0.36 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG3 LYS+ 33 17.94 +/- 0.52 0.000% * 0.0568% (0.95 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 LYS+ 65 18.06 +/- 0.91 0.000% * 0.0508% (0.85 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 LYS+ 33 19.18 +/- 0.81 0.000% * 0.0588% (0.98 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 106 19.31 +/- 2.55 0.000% * 0.0352% (0.59 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 106 18.52 +/- 1.01 0.000% * 0.0378% (0.63 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 106 13.85 +/- 0.63 0.002% * 0.0059% (0.10 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 33 20.43 +/- 1.55 0.000% * 0.0579% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 106 19.42 +/- 0.73 0.000% * 0.0368% (0.61 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 106 15.59 +/- 0.78 0.001% * 0.0095% (0.16 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 LYS+ 106 18.13 +/- 0.53 0.000% * 0.0157% (0.26 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 LYS+ 65 17.98 +/- 1.28 0.000% * 0.0129% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 LYS+ 106 17.00 +/- 0.92 0.000% * 0.0095% (0.16 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 102 21.32 +/- 2.74 0.000% * 0.0275% (0.46 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 106 17.16 +/- 0.87 0.000% * 0.0095% (0.16 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 106 21.89 +/- 0.82 0.000% * 0.0368% (0.61 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 65 19.56 +/- 1.55 0.000% * 0.0129% (0.22 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG3 LYS+ 65 24.07 +/- 0.69 0.000% * 0.0490% (0.82 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 65 24.75 +/- 1.09 0.000% * 0.0500% (0.83 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 33 20.85 +/- 1.66 0.000% * 0.0150% (0.25 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 LYS+ 102 18.49 +/- 1.52 0.000% * 0.0074% (0.12 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG3 LYS+ 33 24.27 +/- 0.71 0.000% * 0.0340% (0.57 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 LYS+ 65 22.61 +/- 1.01 0.000% * 0.0213% (0.36 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 33 26.88 +/- 1.42 0.000% * 0.0595% (0.99 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 102 24.33 +/- 0.98 0.000% * 0.0288% (0.48 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 102 19.82 +/- 1.43 0.000% * 0.0074% (0.12 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 33 27.75 +/- 1.61 0.000% * 0.0579% (0.97 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 65 27.28 +/- 1.22 0.000% * 0.0514% (0.86 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 102 26.58 +/- 1.56 0.000% * 0.0295% (0.49 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG3 LYS+ 102 24.66 +/- 0.91 0.000% * 0.0169% (0.28 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 65 21.99 +/- 1.20 0.000% * 0.0080% (0.13 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 33 25.01 +/- 1.38 0.000% * 0.0093% (0.15 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 33 27.92 +/- 0.83 0.000% * 0.0150% (0.25 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 102 31.63 +/- 1.07 0.000% * 0.0288% (0.48 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 102 23.56 +/- 0.95 0.000% * 0.0046% (0.08 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 102 27.66 +/- 1.36 0.000% * 0.0074% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 2.66 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 = 156.3: * O T QD LYS+ 33 - HG3 LYS+ 33 2.37 +/- 0.17 99.928% * 94.8130% (1.00 10.00 4.55 156.28) = 100.000% kept QB ALA 57 - HG3 LYS+ 65 9.00 +/- 1.14 0.048% * 0.0710% (0.75 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 LYS+ 106 14.02 +/- 0.62 0.002% * 0.5403% (0.57 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 LYS+ 65 17.05 +/- 2.16 0.001% * 0.8188% (0.86 10.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 65 14.06 +/- 1.64 0.004% * 0.0819% (0.86 1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 LYS+ 102 17.45 +/- 1.54 0.001% * 0.4710% (0.50 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 LYS+ 106 18.55 +/- 0.77 0.001% * 0.6025% (0.64 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 LYS+ 65 12.50 +/- 1.40 0.006% * 0.0464% (0.49 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 LYS+ 65 22.78 +/- 1.20 0.000% * 0.7343% (0.77 10.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 106 15.42 +/- 0.79 0.001% * 0.0602% (0.64 1.00 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 106 15.82 +/- 0.82 0.001% * 0.0523% (0.55 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 LYS+ 106 15.39 +/- 1.32 0.002% * 0.0341% (0.36 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 LYS+ 33 16.19 +/- 1.05 0.001% * 0.0537% (0.57 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 LYS+ 102 24.30 +/- 1.46 0.000% * 0.4224% (0.45 10.00 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 33 19.56 +/- 0.97 0.000% * 0.0822% (0.87 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 33 21.32 +/- 1.74 0.000% * 0.0948% (1.00 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 LYS+ 33 30.39 +/- 0.58 0.000% * 0.8503% (0.90 10.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 102 19.18 +/- 1.51 0.000% * 0.0471% (0.50 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HG3 LYS+ 65 17.31 +/- 2.07 0.001% * 0.0162% (0.17 1.00 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 102 23.38 +/- 0.81 0.000% * 0.0409% (0.43 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 LYS+ 102 22.74 +/- 1.23 0.000% * 0.0267% (0.28 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HG3 LYS+ 106 22.57 +/- 0.81 0.000% * 0.0119% (0.13 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HG3 LYS+ 33 28.88 +/- 1.37 0.000% * 0.0188% (0.20 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HG3 LYS+ 102 32.45 +/- 1.16 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 = 0.894, support = 4.68, residual support = 158.0: * O T QE LYS+ 33 - HG3 LYS+ 33 2.75 +/- 0.63 46.650% * 54.6859% (1.00 10.00 5.04 156.28) = 53.178% kept O T QE LYS+ 65 - HG3 LYS+ 65 2.66 +/- 0.58 53.035% * 42.3520% (0.77 10.00 4.28 159.85) = 46.822% kept HB2 ASN 35 - HG3 LYS+ 33 7.12 +/- 0.37 0.202% * 0.0187% (0.34 1.00 0.02 0.63) = 0.000% HB2 ASN 28 - HG3 LYS+ 33 9.75 +/- 1.85 0.062% * 0.0536% (0.98 1.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 65 17.42 +/- 2.22 0.001% * 0.4722% (0.86 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 33 18.28 +/- 1.56 0.001% * 0.4904% (0.90 10.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 102 17.68 +/- 1.72 0.001% * 0.2717% (0.50 10.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 106 19.03 +/- 0.95 0.001% * 0.3475% (0.64 10.00 0.02 0.02) = 0.000% HB2 ASN 69 - HG3 LYS+ 33 11.99 +/- 1.87 0.020% * 0.0084% (0.15 1.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 106 19.63 +/- 0.78 0.001% * 0.3116% (0.57 10.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 102 12.37 +/- 1.96 0.011% * 0.0093% (0.17 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HG3 LYS+ 33 18.58 +/- 1.70 0.001% * 0.1217% (0.22 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 106 14.12 +/- 0.84 0.003% * 0.0239% (0.44 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HG3 LYS+ 65 18.91 +/- 1.33 0.001% * 0.1051% (0.19 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 33 18.06 +/- 1.42 0.001% * 0.0376% (0.69 1.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 102 25.16 +/- 1.28 0.000% * 0.2436% (0.45 10.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HG3 LYS+ 106 19.73 +/- 0.86 0.000% * 0.0774% (0.14 10.00 0.02 0.02) = 0.000% HB2 ASN 69 - HG3 LYS+ 65 13.99 +/- 1.42 0.004% * 0.0073% (0.13 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 102 18.76 +/- 1.64 0.001% * 0.0266% (0.49 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 106 19.26 +/- 0.89 0.000% * 0.0341% (0.62 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 102 18.19 +/- 1.25 0.001% * 0.0187% (0.34 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 106 16.74 +/- 0.66 0.001% * 0.0119% (0.22 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 65 22.62 +/- 1.25 0.000% * 0.0305% (0.56 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 33 23.45 +/- 1.46 0.000% * 0.0354% (0.65 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 65 24.62 +/- 1.21 0.000% * 0.0463% (0.85 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 106 21.80 +/- 0.87 0.000% * 0.0225% (0.41 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HG3 LYS+ 102 26.38 +/- 0.93 0.000% * 0.0605% (0.11 10.00 0.02 0.02) = 0.000% HB2 ASN 69 - HG3 LYS+ 102 18.41 +/- 1.35 0.001% * 0.0042% (0.08 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HG3 LYS+ 106 18.78 +/- 0.94 0.001% * 0.0054% (0.10 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 65 25.64 +/- 0.94 0.000% * 0.0324% (0.59 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 65 23.29 +/- 0.98 0.000% * 0.0161% (0.29 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 102 29.34 +/- 0.94 0.000% * 0.0176% (0.32 1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 293 (4.01, 1.63, 29.57 ppm): 22 chemical-shift based assignments, quality = 1.0, support = 4.95, residual support = 156.2: * T HA LYS+ 33 - QD LYS+ 33 3.09 +/- 0.83 88.219% * 96.0049% (1.00 10.00 4.95 156.28) = 99.976% kept T HA GLU- 29 - QD LYS+ 33 6.23 +/- 1.61 1.575% * 0.9265% (0.97 10.00 0.02 0.02) = 0.017% T HA GLN 32 - QD LYS+ 33 6.39 +/- 1.34 1.149% * 0.2669% (0.28 10.00 0.02 14.19) = 0.004% HB2 SER 37 - QD LYS+ 33 6.11 +/- 1.12 8.301% * 0.0214% (0.22 1.00 0.02 0.02) = 0.002% HA VAL 70 - QD LYS+ 33 9.63 +/- 1.48 0.437% * 0.0833% (0.87 1.00 0.02 0.02) = 0.000% HA VAL 18 - QD LYS+ 33 10.91 +/- 1.69 0.209% * 0.0908% (0.95 1.00 0.02 0.02) = 0.000% HA GLN 116 - HD3 LYS+ 111 11.50 +/- 0.40 0.066% * 0.0746% (0.78 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HD3 LYS+ 111 13.62 +/- 1.21 0.030% * 0.0133% (0.14 1.00 0.02 0.02) = 0.000% HB2 SER 82 - QD LYS+ 33 17.42 +/- 1.30 0.004% * 0.0861% (0.90 1.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HD3 LYS+ 111 31.92 +/- 0.51 0.000% * 0.8603% (0.90 10.00 0.02 0.02) = 0.000% T HA GLU- 29 - HD3 LYS+ 111 31.79 +/- 0.52 0.000% * 0.8303% (0.86 10.00 0.02 0.02) = 0.000% HA GLN 116 - QD LYS+ 33 22.88 +/- 1.47 0.001% * 0.0833% (0.87 1.00 0.02 0.02) = 0.000% HA SER 48 - HD3 LYS+ 111 21.13 +/- 1.09 0.002% * 0.0453% (0.47 1.00 0.02 0.02) = 0.000% HA VAL 18 - HD3 LYS+ 111 23.22 +/- 0.56 0.001% * 0.0814% (0.85 1.00 0.02 0.02) = 0.000% HA SER 48 - QD LYS+ 33 22.44 +/- 1.09 0.001% * 0.0505% (0.53 1.00 0.02 0.02) = 0.000% HA VAL 70 - HD3 LYS+ 111 24.28 +/- 0.62 0.001% * 0.0746% (0.78 1.00 0.02 0.02) = 0.000% HA ALA 88 - HD3 LYS+ 111 20.58 +/- 0.84 0.002% * 0.0266% (0.28 1.00 0.02 0.02) = 0.000% T HA GLN 32 - HD3 LYS+ 111 30.32 +/- 0.65 0.000% * 0.2392% (0.25 10.00 0.02 0.02) = 0.000% HA ALA 88 - QD LYS+ 33 22.52 +/- 0.75 0.001% * 0.0296% (0.31 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HD3 LYS+ 111 27.60 +/- 0.97 0.000% * 0.0772% (0.80 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QD LYS+ 33 25.35 +/- 1.08 0.001% * 0.0148% (0.15 1.00 0.02 0.02) = 0.000% HB2 SER 37 - HD3 LYS+ 111 31.95 +/- 0.53 0.000% * 0.0192% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 294 (1.86, 1.63, 29.57 ppm): 28 chemical-shift based assignments, quality = 1.0, support = 5.06, residual support = 156.3: * O T QB LYS+ 33 - QD LYS+ 33 2.34 +/- 0.32 99.492% * 94.1852% (1.00 10.00 5.06 156.28) = 100.000% kept HB3 GLN 30 - QD LYS+ 33 6.23 +/- 0.51 0.422% * 0.0235% (0.25 1.00 0.02 0.13) = 0.000% T HG3 PRO 68 - QD LYS+ 33 14.15 +/- 2.03 0.003% * 0.8694% (0.92 10.00 0.02 0.02) = 0.000% HB ILE 56 - HD3 LYS+ 111 10.20 +/- 0.49 0.021% * 0.0478% (0.51 1.00 0.02 2.30) = 0.000% QB LYS+ 106 - HD3 LYS+ 111 11.08 +/- 0.44 0.012% * 0.0798% (0.85 1.00 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HD3 LYS+ 111 16.56 +/- 1.22 0.001% * 0.8145% (0.86 10.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QD LYS+ 33 10.70 +/- 0.45 0.014% * 0.0387% (0.41 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HD3 LYS+ 111 10.20 +/- 1.16 0.019% * 0.0210% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HD3 LYS+ 111 14.30 +/- 0.46 0.003% * 0.0827% (0.88 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HD3 LYS+ 111 12.06 +/- 1.32 0.008% * 0.0130% (0.14 1.00 0.02 0.02) = 0.000% T HG LEU 123 - QD LYS+ 33 19.42 +/- 1.91 0.000% * 0.2349% (0.25 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - QD LYS+ 33 16.86 +/- 0.62 0.001% * 0.0891% (0.95 1.00 0.02 0.02) = 0.000% T HG LEU 123 - HD3 LYS+ 111 19.35 +/- 1.04 0.000% * 0.2105% (0.22 10.00 0.02 0.02) = 0.000% T HG2 ARG+ 54 - QD LYS+ 33 25.13 +/- 1.88 0.000% * 0.9090% (0.97 10.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HD3 LYS+ 111 25.88 +/- 2.54 0.000% * 0.7791% (0.83 10.00 0.02 0.02) = 0.000% HB ILE 103 - QD LYS+ 33 17.53 +/- 0.47 0.001% * 0.0891% (0.95 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD LYS+ 33 18.64 +/- 0.82 0.001% * 0.0909% (0.97 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HD3 LYS+ 111 27.20 +/- 0.57 0.000% * 0.8440% (0.90 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QD LYS+ 33 18.44 +/- 1.07 0.000% * 0.0923% (0.98 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HD3 LYS+ 111 18.83 +/- 0.75 0.000% * 0.0837% (0.89 1.00 0.02 0.02) = 0.000% HB ILE 103 - HD3 LYS+ 111 19.18 +/- 0.73 0.000% * 0.0798% (0.85 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HD3 LYS+ 111 23.24 +/- 0.84 0.000% * 0.0815% (0.86 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD LYS+ 33 24.79 +/- 0.80 0.000% * 0.0934% (0.99 1.00 0.02 0.02) = 0.000% HB ILE 56 - QD LYS+ 33 22.40 +/- 1.20 0.000% * 0.0533% (0.57 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 33 23.25 +/- 1.09 0.000% * 0.0145% (0.15 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QD LYS+ 33 25.66 +/- 1.39 0.000% * 0.0235% (0.25 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HD3 LYS+ 111 27.00 +/- 0.59 0.000% * 0.0210% (0.22 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HD3 LYS+ 111 30.74 +/- 0.41 0.000% * 0.0347% (0.37 1.00 0.02 0.02) = 0.000% Distance limit 3.90 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 = 156.3: * O T HG3 LYS+ 33 - QD LYS+ 33 2.37 +/- 0.17 99.743% * 93.1714% (1.00 10.00 4.55 156.28) = 100.000% kept HB2 LYS+ 112 - HD3 LYS+ 111 7.43 +/- 0.31 0.115% * 0.0749% (0.80 1.00 0.02 26.58) = 0.000% HB3 LEU 73 - QD LYS+ 33 8.84 +/- 1.01 0.061% * 0.0899% (0.97 1.00 0.02 0.02) = 0.000% HB VAL 42 - QD LYS+ 33 10.56 +/- 1.19 0.019% * 0.0923% (0.99 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HD3 LYS+ 111 14.02 +/- 0.62 0.002% * 0.6686% (0.72 10.00 0.02 0.02) = 0.000% QB ALA 12 - QD LYS+ 33 11.80 +/- 2.60 0.019% * 0.0746% (0.80 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QD LYS+ 33 17.05 +/- 2.16 0.001% * 0.9235% (0.99 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QD LYS+ 33 17.45 +/- 1.54 0.001% * 0.8814% (0.95 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 121 - HD3 LYS+ 111 14.02 +/- 0.99 0.003% * 0.2082% (0.22 10.00 0.02 0.02) = 0.000% QB LEU 98 - QD LYS+ 33 10.92 +/- 0.45 0.011% * 0.0490% (0.53 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QD LYS+ 33 18.55 +/- 0.77 0.001% * 0.7461% (0.80 10.00 0.02 0.02) = 0.000% HB3 PRO 93 - HD3 LYS+ 111 11.35 +/- 0.77 0.009% * 0.0208% (0.22 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD LYS+ 33 13.23 +/- 1.18 0.005% * 0.0259% (0.28 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HD3 LYS+ 111 22.78 +/- 1.20 0.000% * 0.8275% (0.89 10.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 33 12.31 +/- 0.73 0.006% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HD3 LYS+ 111 24.30 +/- 1.46 0.000% * 0.7898% (0.85 10.00 0.02 0.02) = 0.000% HB VAL 42 - HD3 LYS+ 111 20.23 +/- 0.34 0.000% * 0.0828% (0.89 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QD LYS+ 33 15.42 +/- 0.81 0.001% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HD3 LYS+ 111 30.39 +/- 0.58 0.000% * 0.8349% (0.90 10.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 33 16.62 +/- 0.65 0.001% * 0.0207% (0.22 1.00 0.02 0.02) = 0.000% QB LEU 98 - HD3 LYS+ 111 19.45 +/- 0.39 0.000% * 0.0439% (0.47 1.00 0.02 0.02) = 0.000% QB ALA 84 - HD3 LYS+ 111 17.59 +/- 0.77 0.001% * 0.0186% (0.20 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD LYS+ 33 20.29 +/- 2.32 0.000% * 0.0232% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HD3 LYS+ 111 23.94 +/- 0.44 0.000% * 0.0806% (0.86 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 33 20.88 +/- 1.20 0.000% * 0.0232% (0.25 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD LYS+ 33 26.78 +/- 1.50 0.000% * 0.0836% (0.90 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HD3 LYS+ 111 22.21 +/- 0.63 0.000% * 0.0232% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 98 - HD3 LYS+ 111 20.22 +/- 0.56 0.000% * 0.0129% (0.14 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HD3 LYS+ 111 23.86 +/- 1.14 0.000% * 0.0129% (0.14 1.00 0.02 0.02) = 0.000% QB ALA 12 - HD3 LYS+ 111 31.72 +/- 1.48 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 = 4.19, residual support = 156.3: * O T QE LYS+ 33 - QD LYS+ 33 2.08 +/- 0.03 99.907% * 96.5704% (1.00 10.00 4.19 156.28) = 100.000% kept HB2 ASN 35 - QD LYS+ 33 7.54 +/- 0.89 0.062% * 0.0329% (0.34 1.00 0.02 0.63) = 0.000% HB2 ASN 28 - QD LYS+ 33 9.23 +/- 1.43 0.021% * 0.0947% (0.98 1.00 0.02 0.02) = 0.000% T QE LYS+ 65 - QD LYS+ 33 16.29 +/- 2.39 0.001% * 0.8661% (0.90 10.00 0.02 0.02) = 0.000% HB2 ASN 69 - QD LYS+ 33 11.19 +/- 1.75 0.007% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HD3 LYS+ 111 20.62 +/- 1.27 0.000% * 0.7761% (0.80 10.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - QD LYS+ 33 16.85 +/- 1.18 0.000% * 0.2150% (0.22 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - QD LYS+ 33 17.12 +/- 0.83 0.000% * 0.0663% (0.69 1.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HD3 LYS+ 111 28.74 +/- 1.07 0.000% * 0.8654% (0.90 10.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HD3 LYS+ 111 23.22 +/- 0.86 0.000% * 0.1927% (0.20 10.00 0.02 0.02) = 0.000% HB2 ASP- 78 - QD LYS+ 33 21.25 +/- 1.05 0.000% * 0.0625% (0.65 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HD3 LYS+ 111 22.52 +/- 0.81 0.000% * 0.0594% (0.62 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HD3 LYS+ 111 22.99 +/- 1.06 0.000% * 0.0560% (0.58 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HD3 LYS+ 111 30.33 +/- 0.51 0.000% * 0.0848% (0.88 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HD3 LYS+ 111 29.83 +/- 0.74 0.000% * 0.0295% (0.31 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HD3 LYS+ 111 27.79 +/- 0.87 0.000% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 299 (4.01, 2.92, 42.01 ppm): 33 chemical-shift based assignments, quality = 0.992, support = 5.57, residual support = 155.0: * T HA LYS+ 33 - QE LYS+ 33 3.48 +/- 0.81 66.288% * 76.3050% (1.00 10.00 5.62 156.28) = 99.196% kept T HA GLN 32 - QE LYS+ 33 6.70 +/- 1.36 1.712% * 21.2156% (0.28 10.00 3.49 14.19) = 0.712% T HA GLU- 29 - QE LYS+ 33 6.63 +/- 1.87 5.707% * 0.7364% (0.97 10.00 0.02 0.02) = 0.082% HB2 SER 37 - QE LYS+ 33 5.94 +/- 2.06 23.241% * 0.0170% (0.22 1.00 0.02 0.02) = 0.008% HA VAL 18 - QE LYS+ 65 8.58 +/- 1.28 0.738% * 0.0371% (0.49 1.00 0.02 0.02) = 0.001% HA VAL 70 - QE LYS+ 33 9.94 +/- 1.62 0.242% * 0.0662% (0.87 1.00 0.02 0.02) = 0.000% HA SER 48 - HB2 ASP- 76 7.16 +/- 0.91 1.620% * 0.0060% (0.08 1.00 0.02 0.02) = 0.000% HA VAL 18 - QE LYS+ 33 11.41 +/- 1.50 0.133% * 0.0722% (0.95 1.00 0.02 0.02) = 0.000% HA GLN 116 - QE LYS+ 65 12.53 +/- 1.45 0.058% * 0.0340% (0.45 1.00 0.02 0.02) = 0.000% HA VAL 70 - QE LYS+ 65 13.14 +/- 0.97 0.041% * 0.0340% (0.45 1.00 0.02 0.02) = 0.000% T HA LYS+ 33 - QE LYS+ 65 20.12 +/- 1.23 0.003% * 0.3923% (0.51 10.00 0.02 0.02) = 0.000% HB2 SER 82 - HB2 ASP- 76 11.19 +/- 0.67 0.086% * 0.0102% (0.13 1.00 0.02 0.02) = 0.000% T HA GLU- 29 - HB2 ASP- 76 16.77 +/- 0.83 0.007% * 0.1098% (0.14 10.00 0.02 0.02) = 0.000% T HA GLU- 29 - QE LYS+ 65 22.04 +/- 1.31 0.001% * 0.3786% (0.50 10.00 0.02 0.02) = 0.000% HB2 SER 82 - QE LYS+ 33 17.94 +/- 1.67 0.006% * 0.0684% (0.90 1.00 0.02 0.02) = 0.000% HA VAL 18 - HB2 ASP- 76 12.75 +/- 0.68 0.037% * 0.0108% (0.14 1.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HB2 ASP- 76 20.46 +/- 0.85 0.002% * 0.1138% (0.15 10.00 0.02 0.02) = 0.000% T HA GLN 32 - QE LYS+ 65 22.04 +/- 1.14 0.001% * 0.1091% (0.14 10.00 0.02 0.02) = 0.000% HA SER 48 - QE LYS+ 65 17.82 +/- 1.51 0.004% * 0.0206% (0.27 1.00 0.02 0.02) = 0.000% T HA GLN 32 - HB2 ASP- 76 19.61 +/- 0.66 0.003% * 0.0316% (0.04 10.00 0.02 0.02) = 0.000% HA GLN 116 - QE LYS+ 33 23.33 +/- 1.50 0.001% * 0.0662% (0.87 1.00 0.02 0.02) = 0.000% HA ALA 88 - HB2 ASP- 76 14.51 +/- 0.52 0.018% * 0.0035% (0.05 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 ASP- 76 13.20 +/- 1.11 0.034% * 0.0018% (0.02 1.00 0.02 0.02) = 0.000% HA SER 48 - QE LYS+ 33 23.02 +/- 1.33 0.001% * 0.0401% (0.53 1.00 0.02 0.02) = 0.000% HB2 SER 37 - QE LYS+ 65 18.72 +/- 1.30 0.004% * 0.0087% (0.11 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QE LYS+ 65 17.84 +/- 1.31 0.005% * 0.0061% (0.08 1.00 0.02 0.02) = 0.000% HA ALA 88 - QE LYS+ 33 23.07 +/- 1.08 0.001% * 0.0236% (0.31 1.00 0.02 0.02) = 0.000% HA VAL 70 - HB2 ASP- 76 20.30 +/- 0.57 0.002% * 0.0099% (0.13 1.00 0.02 0.02) = 0.000% HB2 SER 82 - QE LYS+ 65 25.28 +/- 1.38 0.001% * 0.0352% (0.46 1.00 0.02 0.02) = 0.000% HA GLN 116 - HB2 ASP- 76 22.66 +/- 0.88 0.001% * 0.0099% (0.13 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QE LYS+ 33 25.93 +/- 1.24 0.001% * 0.0118% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 88 - QE LYS+ 65 26.19 +/- 0.89 0.000% * 0.0121% (0.16 1.00 0.02 0.02) = 0.000% HB2 SER 37 - HB2 ASP- 76 23.74 +/- 1.18 0.001% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.98 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 = 5.63, residual support = 156.3: * T QB LYS+ 33 - QE LYS+ 33 2.75 +/- 0.66 98.472% * 97.9499% (1.00 10.00 5.63 156.28) = 100.000% kept HB3 GLN 30 - QE LYS+ 33 6.83 +/- 1.15 0.923% * 0.0244% (0.25 1.00 0.02 0.13) = 0.000% HG3 PRO 68 - QE LYS+ 65 10.50 +/- 1.42 0.121% * 0.0465% (0.47 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QE LYS+ 33 10.64 +/- 1.20 0.085% * 0.0403% (0.41 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 ASP- 76 8.59 +/- 0.40 0.189% * 0.0141% (0.14 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - QE LYS+ 65 16.20 +/- 1.04 0.005% * 0.5035% (0.51 10.00 0.02 0.02) = 0.000% HG3 PRO 68 - QE LYS+ 33 14.38 +/- 2.33 0.021% * 0.0904% (0.92 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HB2 ASP- 76 16.46 +/- 0.81 0.004% * 0.1461% (0.15 10.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QE LYS+ 65 14.03 +/- 1.91 0.012% * 0.0486% (0.50 1.00 0.02 0.02) = 0.000% HG LEU 123 - QE LYS+ 65 12.18 +/- 1.19 0.036% * 0.0126% (0.13 1.00 0.02 0.02) = 0.000% HB ILE 56 - QE LYS+ 65 13.42 +/- 0.98 0.015% * 0.0285% (0.29 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QE LYS+ 33 17.32 +/- 0.68 0.003% * 0.0927% (0.95 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 ASP- 76 12.78 +/- 0.46 0.017% * 0.0145% (0.15 1.00 0.02 0.02) = 0.000% HB ILE 103 - QE LYS+ 33 17.93 +/- 0.78 0.002% * 0.0927% (0.95 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QE LYS+ 33 18.87 +/- 1.08 0.002% * 0.0960% (0.98 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QE LYS+ 33 19.13 +/- 1.15 0.002% * 0.0945% (0.97 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QE LYS+ 65 17.26 +/- 0.97 0.003% * 0.0494% (0.50 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QE LYS+ 65 17.08 +/- 0.75 0.003% * 0.0476% (0.49 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 ASP- 76 14.44 +/- 1.89 0.010% * 0.0141% (0.14 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 ASP- 76 12.67 +/- 0.81 0.023% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HB ILE 56 - HB2 ASP- 76 14.86 +/- 1.26 0.008% * 0.0083% (0.08 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HB2 ASP- 76 16.08 +/- 0.62 0.005% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 65 17.46 +/- 1.74 0.004% * 0.0126% (0.13 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QE LYS+ 65 17.17 +/- 1.31 0.003% * 0.0126% (0.13 1.00 0.02 0.02) = 0.000% HG LEU 123 - QE LYS+ 33 19.68 +/- 2.07 0.002% * 0.0244% (0.25 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HB2 ASP- 76 13.04 +/- 0.95 0.017% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QE LYS+ 65 22.54 +/- 1.02 0.001% * 0.0486% (0.50 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QE LYS+ 33 25.39 +/- 1.07 0.000% * 0.0971% (0.99 1.00 0.02 0.02) = 0.000% HB ILE 103 - QE LYS+ 65 22.74 +/- 0.82 0.001% * 0.0476% (0.49 1.00 0.02 0.02) = 0.000% HB ILE 56 - QE LYS+ 33 22.99 +/- 1.27 0.001% * 0.0555% (0.57 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QE LYS+ 33 25.68 +/- 1.82 0.000% * 0.0945% (0.97 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 ASP- 76 15.57 +/- 0.69 0.005% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QE LYS+ 65 21.64 +/- 1.03 0.001% * 0.0207% (0.21 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QE LYS+ 65 24.75 +/- 1.15 0.000% * 0.0499% (0.51 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 ASP- 76 21.75 +/- 0.74 0.001% * 0.0143% (0.15 1.00 0.02 0.02) = 0.000% HB ILE 103 - HB2 ASP- 76 22.11 +/- 0.71 0.001% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QE LYS+ 65 20.04 +/- 1.16 0.001% * 0.0078% (0.08 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QE LYS+ 33 23.84 +/- 1.13 0.000% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 33 26.24 +/- 1.40 0.000% * 0.0244% (0.25 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 ASP- 76 24.14 +/- 0.98 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB2 ASP- 76 26.76 +/- 0.67 0.000% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HG LEU 123 - HB2 ASP- 76 25.50 +/- 0.83 0.000% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 302 (1.38, 2.92, 42.01 ppm): 45 chemical-shift based assignments, quality = 0.82, support = 4.76, residual support = 157.6: * O T HG3 LYS+ 33 - QE LYS+ 33 2.75 +/- 0.63 46.060% * 63.8684% (1.00 10.00 5.04 156.28) = 63.352% kept O T HG3 LYS+ 65 - QE LYS+ 65 2.66 +/- 0.58 52.295% * 32.5421% (0.51 10.00 4.28 159.85) = 36.648% kept HB3 LEU 73 - QE LYS+ 33 9.47 +/- 1.11 0.077% * 0.0616% (0.97 1.00 0.02 0.02) = 0.000% QB ALA 12 - QE LYS+ 33 11.63 +/- 2.60 0.035% * 0.0511% (0.80 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HB2 ASP- 76 6.31 +/- 0.75 0.507% * 0.0026% (0.04 1.00 0.02 0.02) = 0.000% HB VAL 42 - QE LYS+ 33 11.10 +/- 1.12 0.018% * 0.0633% (0.99 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HB2 ASP- 76 5.69 +/- 0.83 0.722% * 0.0015% (0.02 1.00 0.02 3.26) = 0.000% T HG3 LYS+ 65 - QE LYS+ 33 17.42 +/- 2.22 0.001% * 0.6330% (0.99 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QE LYS+ 33 17.68 +/- 1.72 0.001% * 0.6042% (0.95 10.00 0.02 0.02) = 0.000% QB LEU 98 - QE LYS+ 33 11.28 +/- 0.74 0.012% * 0.0336% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 84 - HB2 ASP- 76 7.45 +/- 0.38 0.172% * 0.0021% (0.03 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QE LYS+ 65 18.28 +/- 1.56 0.001% * 0.3283% (0.51 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - HB2 ASP- 76 9.85 +/- 0.63 0.029% * 0.0092% (0.14 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QE LYS+ 33 19.03 +/- 0.95 0.001% * 0.5114% (0.80 10.00 0.02 0.02) = 0.000% HB VAL 42 - QE LYS+ 65 12.77 +/- 0.75 0.008% * 0.0325% (0.51 1.00 0.02 0.02) = 0.000% QB ALA 12 - QE LYS+ 65 13.31 +/- 2.09 0.008% * 0.0263% (0.41 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QE LYS+ 65 19.63 +/- 0.78 0.001% * 0.2629% (0.41 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - QE LYS+ 65 14.00 +/- 1.38 0.004% * 0.0317% (0.50 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QE LYS+ 33 13.80 +/- 1.26 0.006% * 0.0178% (0.28 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE LYS+ 65 15.34 +/- 1.41 0.003% * 0.0294% (0.46 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QE LYS+ 65 12.33 +/- 1.43 0.008% * 0.0091% (0.14 1.00 0.02 0.02) = 0.000% HG LEU 98 - QE LYS+ 33 12.77 +/- 0.82 0.007% * 0.0099% (0.15 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HB2 ASP- 76 18.58 +/- 1.70 0.001% * 0.0953% (0.15 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HB2 ASP- 76 18.91 +/- 1.33 0.001% * 0.0944% (0.15 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QE LYS+ 65 25.16 +/- 1.28 0.000% * 0.3106% (0.49 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HB2 ASP- 76 19.73 +/- 0.86 0.000% * 0.0763% (0.12 10.00 0.02 0.02) = 0.000% HB3 PRO 93 - QE LYS+ 65 14.84 +/- 1.12 0.003% * 0.0082% (0.13 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QE LYS+ 33 15.99 +/- 1.28 0.002% * 0.0099% (0.15 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HB2 ASP- 76 12.12 +/- 1.01 0.008% * 0.0024% (0.04 1.00 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 33 17.10 +/- 1.01 0.001% * 0.0142% (0.22 1.00 0.02 0.02) = 0.000% QB LEU 98 - QE LYS+ 65 17.49 +/- 0.71 0.001% * 0.0173% (0.27 1.00 0.02 0.02) = 0.000% HB VAL 42 - HB2 ASP- 76 15.57 +/- 0.69 0.002% * 0.0094% (0.15 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QE LYS+ 65 16.89 +/- 1.57 0.002% * 0.0082% (0.13 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HB2 ASP- 76 26.38 +/- 0.93 0.000% * 0.0901% (0.14 10.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QE LYS+ 33 20.71 +/- 2.25 0.000% * 0.0159% (0.25 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QE LYS+ 33 21.48 +/- 1.26 0.000% * 0.0159% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 98 - QE LYS+ 65 18.25 +/- 0.98 0.001% * 0.0051% (0.08 1.00 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 65 19.02 +/- 0.91 0.001% * 0.0073% (0.11 1.00 0.02 0.02) = 0.000% QB LEU 98 - HB2 ASP- 76 17.55 +/- 0.51 0.001% * 0.0050% (0.08 1.00 0.02 0.02) = 0.000% QB ALA 12 - HB2 ASP- 76 21.07 +/- 2.04 0.001% * 0.0076% (0.12 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE LYS+ 33 27.30 +/- 1.50 0.000% * 0.0573% (0.90 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HB2 ASP- 76 21.97 +/- 0.91 0.000% * 0.0085% (0.13 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QE LYS+ 65 20.15 +/- 1.38 0.000% * 0.0051% (0.08 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB2 ASP- 76 17.55 +/- 0.46 0.001% * 0.0015% (0.02 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HB2 ASP- 76 23.84 +/- 2.07 0.000% * 0.0024% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 303 (1.63, 2.92, 42.01 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.19, residual support = 156.3: * O T QD LYS+ 33 - QE LYS+ 33 2.08 +/- 0.03 99.844% * 97.4730% (1.00 10.00 4.19 156.28) = 100.000% kept QB ALA 57 - QE LYS+ 65 7.79 +/- 1.08 0.049% * 0.0435% (0.45 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HB2 ASP- 76 7.36 +/- 0.96 0.092% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - QE LYS+ 65 16.29 +/- 2.39 0.001% * 0.5011% (0.51 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QE LYS+ 65 11.76 +/- 1.35 0.004% * 0.0284% (0.29 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - QE LYS+ 65 13.56 +/- 1.80 0.002% * 0.0501% (0.51 1.00 0.02 0.02) = 0.000% QB ALA 57 - HB2 ASP- 76 11.38 +/- 1.21 0.005% * 0.0126% (0.13 1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HB2 ASP- 76 16.85 +/- 1.18 0.000% * 0.1454% (0.15 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QE LYS+ 65 20.62 +/- 1.27 0.000% * 0.4494% (0.46 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QE LYS+ 33 15.46 +/- 1.20 0.001% * 0.0552% (0.57 1.00 0.02 0.02) = 0.000% QB ALA 57 - QE LYS+ 33 18.21 +/- 1.36 0.000% * 0.0846% (0.87 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - QE LYS+ 33 20.21 +/- 1.99 0.000% * 0.0975% (1.00 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QE LYS+ 33 28.74 +/- 1.07 0.000% * 0.8742% (0.90 10.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - QE LYS+ 65 14.95 +/- 1.93 0.001% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HB2 ASP- 76 23.22 +/- 0.86 0.000% * 0.1304% (0.13 10.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HB2 ASP- 76 15.26 +/- 1.47 0.001% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - QE LYS+ 33 26.71 +/- 1.74 0.000% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HB2 ASP- 76 26.52 +/- 1.32 0.000% * 0.0145% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 304 (2.92, 2.92, 42.01 ppm): 3 diagonal assignments: * QE LYS+ 33 - QE LYS+ 33 (1.00) kept QE LYS+ 65 - QE LYS+ 65 (0.46) kept HB2 ASP- 76 - HB2 ASP- 76 (0.03) kept Peak 305 (4.13, 4.13, 54.46 ppm): 2 diagonal assignments: * HA ALA 34 - HA ALA 34 (0.80) kept HA ALA 124 - HA ALA 124 (0.12) kept Peak 306 (1.28, 4.13, 54.46 ppm): 14 chemical-shift based assignments, quality = 0.804, support = 1.93, residual support = 25.2: * O T QB ALA 34 - HA ALA 34 2.12 +/- 0.01 96.518% * 99.3382% (0.80 10.00 1.93 25.22) = 99.999% kept QG2 THR 39 - HA ALA 34 3.71 +/- 0.15 3.422% * 0.0319% (0.25 1.00 0.02 9.84) = 0.001% HG3 LYS+ 38 - HA ALA 34 7.47 +/- 0.33 0.052% * 0.0603% (0.47 1.00 0.02 0.02) = 0.000% T QB ALA 34 - HA ALA 124 14.08 +/- 1.10 0.001% * 0.2360% (0.18 10.00 0.02 0.02) = 0.000% QG2 THR 23 - HA ALA 34 16.45 +/- 0.40 0.000% * 0.1136% (0.89 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HA ALA 124 11.30 +/- 1.22 0.005% * 0.0073% (0.06 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HA ALA 34 17.93 +/- 0.92 0.000% * 0.0832% (0.65 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HA ALA 34 17.80 +/- 0.23 0.000% * 0.0255% (0.20 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA ALA 124 17.62 +/- 1.53 0.000% * 0.0138% (0.11 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HA ALA 124 18.31 +/- 0.78 0.000% * 0.0191% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 91 - HA ALA 34 22.09 +/- 0.81 0.000% * 0.0319% (0.25 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HA ALA 124 28.12 +/- 0.90 0.000% * 0.0261% (0.20 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HA ALA 124 23.54 +/- 0.56 0.000% * 0.0059% (0.05 1.00 0.02 0.02) = 0.000% QB ALA 91 - HA ALA 124 26.14 +/- 1.43 0.000% * 0.0073% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 0 structures by 0.00 A, kept. Peak 307 (4.13, 1.28, 18.57 ppm): 10 chemical-shift based assignments, quality = 0.804, support = 1.93, residual support = 25.2: * O T HA ALA 34 - QB ALA 34 2.12 +/- 0.01 99.613% * 98.7827% (0.80 10.00 1.93 25.22) = 100.000% kept HA1 GLY 101 - QB ALA 34 7.02 +/- 1.79 0.213% * 0.0828% (0.65 1.00 0.02 0.02) = 0.000% HA ASN 28 - QB ALA 34 7.32 +/- 0.29 0.061% * 0.1130% (0.89 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QB ALA 34 6.65 +/- 0.02 0.104% * 0.0176% (0.14 1.00 0.02 0.02) = 0.000% T HA ALA 124 - QB ALA 34 14.08 +/- 1.10 0.001% * 0.6912% (0.54 10.00 0.02 0.02) = 0.000% HA THR 26 - QB ALA 34 10.38 +/- 0.23 0.007% * 0.0284% (0.22 1.00 0.02 0.02) = 0.000% HA LEU 115 - QB ALA 34 15.28 +/- 0.39 0.001% * 0.1117% (0.88 1.00 0.02 0.02) = 0.000% HA GLU- 114 - QB ALA 34 18.11 +/- 0.49 0.000% * 0.0645% (0.51 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - QB ALA 34 20.54 +/- 0.97 0.000% * 0.0828% (0.65 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QB ALA 34 17.46 +/- 0.27 0.000% * 0.0254% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 308 (1.28, 1.28, 18.57 ppm): 1 diagonal assignment: * QB ALA 34 - QB ALA 34 (0.80) kept Peak 309 (4.38, 4.38, 56.42 ppm): 3 diagonal assignments: * HA ASN 35 - HA ASN 35 (1.00) kept HA LEU 40 - HA LEU 40 (0.14) kept HA GLU- 15 - HA GLU- 15 (0.04) kept Peak 310 (2.95, 4.38, 56.42 ppm): 21 chemical-shift based assignments, quality = 1.0, support = 4.02, residual support = 54.2: * O T HB2 ASN 35 - HA ASN 35 2.77 +/- 0.04 97.752% * 98.4270% (1.00 10.00 4.02 54.16) = 99.999% kept T HB2 ASN 35 - HA LEU 40 8.72 +/- 0.48 0.106% * 0.3690% (0.37 10.00 0.02 0.02) = 0.000% QE LYS+ 33 - HA GLU- 15 9.13 +/- 3.13 1.825% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% T HB2 ASN 28 - HA ASN 35 12.16 +/- 0.26 0.014% * 0.4413% (0.45 10.00 0.02 0.02) = 0.000% QE LYS+ 33 - HA ASN 35 8.18 +/- 0.72 0.174% * 0.0336% (0.34 1.00 0.02 0.63) = 0.000% QE LYS+ 65 - HA GLU- 15 10.56 +/- 1.61 0.056% * 0.0111% (0.11 1.00 0.02 0.02) = 0.000% T HB2 ASN 35 - HA GLU- 15 16.58 +/- 2.24 0.003% * 0.1825% (0.19 10.00 0.02 0.02) = 0.000% T HB2 ASN 28 - HA LEU 40 15.71 +/- 0.22 0.003% * 0.1654% (0.17 10.00 0.02 0.02) = 0.000% QE LYS+ 33 - HA LEU 40 10.61 +/- 1.12 0.039% * 0.0126% (0.13 1.00 0.02 0.02) = 0.000% T HB2 ASN 28 - HA GLU- 15 17.90 +/- 1.73 0.002% * 0.0818% (0.08 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA ASN 35 18.36 +/- 0.43 0.001% * 0.0822% (0.84 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HA LEU 40 17.03 +/- 0.89 0.002% * 0.0224% (0.23 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HA LEU 40 13.46 +/- 0.95 0.008% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA LEU 40 18.62 +/- 0.34 0.001% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HA GLU- 15 13.77 +/- 0.75 0.007% * 0.0046% (0.05 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HA LEU 40 15.91 +/- 1.23 0.003% * 0.0092% (0.09 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HA ASN 35 16.94 +/- 1.17 0.002% * 0.0133% (0.14 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HA ASN 35 21.59 +/- 0.98 0.000% * 0.0597% (0.61 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HA ASN 35 20.81 +/- 1.33 0.001% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA GLU- 15 23.35 +/- 1.18 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HA GLU- 15 21.54 +/- 1.26 0.000% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 312 (2.95, 2.95, 38.12 ppm): 2 diagonal assignments: * HB2 ASN 35 - HB2 ASN 35 (1.00) kept HB2 ASN 28 - HB2 ASN 28 (0.14) kept Peak 313 (4.10, 4.10, 58.69 ppm): 1 diagonal assignment: * HA GLU- 36 - HA GLU- 36 (1.00) kept Peak 314 (2.15, 4.10, 58.69 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.87, residual support = 82.8: * O T QB GLU- 36 - HA GLU- 36 2.31 +/- 0.19 99.976% * 98.9106% (1.00 10.00 4.87 82.78) = 100.000% kept T HB3 GLU- 29 - HA GLU- 36 11.40 +/- 0.68 0.008% * 0.8580% (0.87 10.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HA GLU- 36 10.78 +/- 0.59 0.012% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HA GLU- 36 12.66 +/- 0.57 0.004% * 0.0481% (0.49 1.00 0.02 0.02) = 0.000% HB3 GLU- 79 - HA GLU- 36 24.59 +/- 0.62 0.000% * 0.0980% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HA GLU- 36 31.32 +/- 0.44 0.000% * 0.0679% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 316 (2.46, 4.10, 58.69 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 82.8: * O T HG2 GLU- 36 - HA GLU- 36 3.15 +/- 0.84 99.990% * 99.8378% (1.00 10.00 3.31 82.78) = 100.000% kept HG3 MET 96 - HA GLU- 36 17.29 +/- 0.66 0.007% * 0.0922% (0.92 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HA GLU- 36 20.90 +/- 0.46 0.002% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HA GLU- 36 25.84 +/- 0.85 0.001% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 317 (2.31, 4.10, 58.69 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 82.8: * O T HG3 GLU- 36 - HA GLU- 36 3.42 +/- 0.07 99.987% * 99.2256% (1.00 10.00 3.31 82.78) = 100.000% kept T QB MET 11 - HA GLU- 36 20.65 +/- 3.93 0.006% * 0.3724% (0.38 10.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HA GLU- 36 17.29 +/- 0.46 0.006% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HA GLU- 36 25.94 +/- 0.65 0.001% * 0.0983% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HA GLU- 36 25.84 +/- 0.56 0.001% * 0.0958% (0.97 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HA GLU- 36 31.52 +/- 0.76 0.000% * 0.0992% (1.00 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HA GLU- 36 32.96 +/- 0.78 0.000% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 328 (4.10, 2.46, 36.40 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 82.8: * O T HA GLU- 36 - HG2 GLU- 36 3.15 +/- 0.84 99.994% * 99.7630% (1.00 10.00 3.31 82.78) = 100.000% kept HA ALA 124 - HG2 GLU- 36 21.81 +/- 1.72 0.002% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HG2 GLU- 36 25.47 +/- 0.61 0.001% * 0.0978% (0.98 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HG2 GLU- 36 21.68 +/- 2.04 0.003% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HG2 GLU- 36 30.88 +/- 1.81 0.000% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 329 (2.15, 2.46, 36.40 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.29, residual support = 82.8: * O T QB GLU- 36 - HG2 GLU- 36 2.46 +/- 0.07 99.956% * 98.9106% (1.00 10.00 4.29 82.78) = 100.000% kept T HB3 GLU- 29 - HG2 GLU- 36 9.99 +/- 0.85 0.025% * 0.8580% (0.87 10.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HG2 GLU- 36 11.31 +/- 0.84 0.012% * 0.0481% (0.49 1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HG2 GLU- 36 12.03 +/- 0.68 0.008% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLU- 79 - HG2 GLU- 36 23.18 +/- 1.10 0.000% * 0.0980% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HG2 GLU- 36 30.72 +/- 0.66 0.000% * 0.0679% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 331 (2.46, 2.46, 36.40 ppm): 1 diagonal assignment: * HG2 GLU- 36 - HG2 GLU- 36 (1.00) kept Peak 332 (2.31, 2.46, 36.40 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 82.8: * O T HG3 GLU- 36 - HG2 GLU- 36 1.75 +/- 0.00 100.000% * 99.2256% (1.00 10.00 3.00 82.78) = 100.000% kept T QB MET 11 - HG2 GLU- 36 18.81 +/- 4.14 0.000% * 0.3724% (0.38 10.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HG2 GLU- 36 16.44 +/- 0.58 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HG2 GLU- 36 24.37 +/- 1.02 0.000% * 0.0958% (0.97 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HG2 GLU- 36 25.68 +/- 1.31 0.000% * 0.0983% (0.99 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HG2 GLU- 36 30.84 +/- 1.24 0.000% * 0.0992% (1.00 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HG2 GLU- 36 32.03 +/- 1.58 0.000% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 333 (4.10, 2.31, 36.40 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 82.8: * O T HA GLU- 36 - HG3 GLU- 36 3.42 +/- 0.07 99.976% * 99.6097% (1.00 10.00 3.31 82.78) = 100.000% kept T HA GLU- 36 - QB MET 11 20.65 +/- 3.93 0.006% * 0.1241% (0.12 10.00 0.02 0.02) = 0.000% HA ALA 124 - HG3 GLU- 36 22.54 +/- 1.72 0.001% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HG3 GLU- 36 26.14 +/- 0.85 0.001% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - QB MET 11 17.94 +/- 2.62 0.012% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HG3 GLU- 36 22.35 +/- 1.52 0.001% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 124 - QB MET 11 24.25 +/- 2.69 0.001% * 0.0080% (0.08 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HG3 GLU- 36 31.69 +/- 1.28 0.000% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QB MET 11 31.23 +/- 3.12 0.000% * 0.0122% (0.12 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - QB MET 11 27.96 +/- 2.33 0.000% * 0.0065% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 334 (2.15, 2.31, 36.40 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.29, residual support = 82.8: * O QB GLU- 36 - HG3 GLU- 36 2.32 +/- 0.10 99.965% * 97.4471% (1.00 1.00 4.29 82.78) = 100.000% kept HB3 GLU- 29 - HG3 GLU- 36 10.11 +/- 1.22 0.017% * 0.3945% (0.87 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HG3 GLU- 36 11.47 +/- 1.19 0.008% * 0.2214% (0.49 1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HG3 GLU- 36 12.83 +/- 0.77 0.004% * 0.0796% (0.18 1.00 0.02 0.02) = 0.000% QB GLU- 36 - QB MET 11 17.23 +/- 3.51 0.002% * 0.0567% (0.12 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - QB MET 11 20.21 +/- 3.56 0.001% * 0.0492% (0.11 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - QB MET 11 21.45 +/- 4.33 0.002% * 0.0276% (0.06 1.00 0.02 0.02) = 0.000% T HB3 GLU- 79 - QB MET 11 26.35 +/- 2.91 0.000% * 0.5617% (0.12 10.00 0.02 0.02) = 0.000% HB3 GLU- 79 - HG3 GLU- 36 23.74 +/- 0.79 0.000% * 0.4508% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HG3 GLU- 36 31.52 +/- 0.74 0.000% * 0.3124% (0.69 1.00 0.02 0.02) = 0.000% T HB2 GLN 90 - QB MET 11 35.75 +/- 2.93 0.000% * 0.3893% (0.09 10.00 0.02 0.02) = 0.000% HG3 GLU- 100 - QB MET 11 24.21 +/- 3.02 0.000% * 0.0099% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 336 (2.46, 2.31, 36.40 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 82.8: * O T HG2 GLU- 36 - HG3 GLU- 36 1.75 +/- 0.00 100.000% * 99.6937% (1.00 10.00 3.00 82.78) = 100.000% kept T HG2 GLU- 36 - QB MET 11 18.81 +/- 4.14 0.000% * 0.1242% (0.12 10.00 0.02 0.02) = 0.000% HG3 MET 96 - HG3 GLU- 36 18.41 +/- 0.67 0.000% * 0.0920% (0.92 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HG3 GLU- 36 25.50 +/- 1.03 0.000% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HG3 GLU- 36 21.55 +/- 0.99 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - QB MET 11 22.27 +/- 2.67 0.000% * 0.0065% (0.07 1.00 0.02 0.02) = 0.000% HG3 MET 96 - QB MET 11 27.17 +/- 2.86 0.000% * 0.0115% (0.12 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - QB MET 11 31.18 +/- 3.13 0.000% * 0.0022% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 337 (2.31, 2.31, 36.40 ppm): 2 diagonal assignments: * HG3 GLU- 36 - HG3 GLU- 36 (1.00) kept QB MET 11 - QB MET 11 (0.05) kept Peak 338 (4.42, 4.42, 58.68 ppm): 3 diagonal assignments: * HA SER 37 - HA SER 37 (1.00) kept HA THR 46 - HA THR 46 (0.98) kept HA SER 13 - HA SER 13 (0.30) kept Peak 339 (4.03, 4.42, 58.68 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 2.31, residual support = 25.4: * O T HB2 SER 37 - HA SER 37 2.64 +/- 0.18 99.068% * 98.0025% (1.00 10.00 2.31 25.42) = 100.000% kept HA LYS+ 33 - HA SER 37 5.99 +/- 0.18 0.837% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% T HB2 SER 37 - HA SER 13 14.64 +/- 2.49 0.007% * 0.5237% (0.53 10.00 0.02 0.02) = 0.000% HA1 GLY 16 - HA SER 13 10.02 +/- 0.89 0.042% * 0.0437% (0.45 1.00 0.02 0.02) = 0.000% HA VAL 70 - HA SER 37 10.38 +/- 0.41 0.030% * 0.0477% (0.49 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HA SER 37 15.61 +/- 2.34 0.004% * 0.0819% (0.84 1.00 0.02 0.02) = 0.000% T HB2 SER 37 - HA THR 46 24.89 +/- 0.83 0.000% * 0.9710% (0.99 10.00 0.02 0.02) = 0.000% HA GLN 116 - HA THR 46 16.55 +/- 0.62 0.002% * 0.0473% (0.48 1.00 0.02 0.02) = 0.000% HA VAL 70 - HA SER 13 15.76 +/- 1.39 0.003% * 0.0255% (0.26 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HA THR 46 19.21 +/- 1.00 0.001% * 0.0811% (0.83 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HA SER 13 15.94 +/- 2.86 0.004% * 0.0117% (0.12 1.00 0.02 0.02) = 0.000% HA VAL 70 - HA THR 46 19.19 +/- 0.49 0.001% * 0.0473% (0.48 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HA THR 46 22.84 +/- 0.49 0.000% * 0.0216% (0.22 1.00 0.02 0.02) = 0.000% HA GLN 116 - HA SER 37 26.55 +/- 0.49 0.000% * 0.0477% (0.49 1.00 0.02 0.02) = 0.000% HA GLN 116 - HA SER 13 27.09 +/- 0.88 0.000% * 0.0255% (0.26 1.00 0.02 0.02) = 0.000% Distance limit 4.63 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 = 0.568, support = 2.1, residual support = 15.6: O T QB SER 13 - HA SER 13 2.47 +/- 0.13 74.594% * 27.7905% (0.35 10.00 1.93 7.37) = 54.497% kept * O T HB3 SER 37 - HA SER 37 2.98 +/- 0.13 24.912% * 69.4776% (0.84 10.00 2.31 25.42) = 45.502% kept HB THR 39 - HA SER 37 5.83 +/- 0.22 0.452% * 0.0571% (0.69 1.00 0.02 3.57) = 0.001% HA ILE 89 - HA THR 46 9.32 +/- 0.64 0.029% * 0.0688% (0.83 1.00 0.02 0.02) = 0.000% T QB SER 13 - HA SER 37 14.92 +/- 3.12 0.004% * 0.5381% (0.65 10.00 0.02 0.02) = 0.000% T HB3 SER 37 - HA SER 13 14.82 +/- 2.53 0.003% * 0.3713% (0.45 10.00 0.02 0.02) = 0.000% HB THR 118 - HA THR 46 14.59 +/- 0.49 0.002% * 0.0822% (0.99 1.00 0.02 0.02) = 0.000% T QB SER 13 - HA THR 46 22.96 +/- 1.34 0.000% * 0.5332% (0.64 10.00 0.02 0.02) = 0.000% T HB3 SER 37 - HA THR 46 23.99 +/- 0.58 0.000% * 0.6884% (0.83 10.00 0.02 0.02) = 0.000% HB THR 39 - HA SER 13 15.42 +/- 2.03 0.002% * 0.0305% (0.37 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HA THR 46 14.64 +/- 0.41 0.002% * 0.0281% (0.34 1.00 0.02 0.02) = 0.000% HB THR 39 - HA THR 46 21.25 +/- 0.50 0.000% * 0.0566% (0.68 1.00 0.02 0.02) = 0.000% HB THR 118 - HA SER 37 23.68 +/- 0.45 0.000% * 0.0830% (1.00 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA SER 37 28.55 +/- 0.72 0.000% * 0.0695% (0.84 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HA SER 37 24.74 +/- 0.48 0.000% * 0.0284% (0.34 1.00 0.02 0.02) = 0.000% HB THR 118 - HA SER 13 26.93 +/- 0.66 0.000% * 0.0443% (0.53 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA SER 13 31.96 +/- 1.58 0.000% * 0.0371% (0.45 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HA SER 13 28.09 +/- 2.24 0.000% * 0.0152% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 341 (4.42, 4.03, 64.19 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 2.31, residual support = 25.4: * O T HA SER 37 - HB2 SER 37 2.64 +/- 0.18 99.849% * 98.1694% (1.00 10.00 2.31 25.42) = 100.000% kept T HA SER 13 - HB2 SER 37 14.64 +/- 2.49 0.007% * 0.5558% (0.57 10.00 0.02 0.02) = 0.000% HA LEU 40 - HB2 SER 37 8.69 +/- 0.43 0.096% * 0.0368% (0.38 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB2 SER 37 11.64 +/- 2.20 0.037% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB2 SER 37 13.47 +/- 0.57 0.007% * 0.0595% (0.61 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB2 SER 37 15.72 +/- 1.52 0.003% * 0.0982% (1.00 1.00 0.02 0.02) = 0.000% T HA THR 46 - HB2 SER 37 24.89 +/- 0.83 0.000% * 0.9730% (0.99 10.00 0.02 0.02) = 0.000% HA PRO 58 - HB2 SER 37 23.88 +/- 0.84 0.000% * 0.0516% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 342 (4.03, 4.03, 64.19 ppm): 1 diagonal assignment: * HB2 SER 37 - HB2 SER 37 (1.00) kept Peak 343 (3.88, 4.03, 64.19 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 2.0, residual support = 25.4: * O T HB3 SER 37 - HB2 SER 37 1.75 +/- 0.00 99.203% * 98.8953% (0.84 10.00 2.00 25.42) = 99.999% kept HB THR 39 - HB2 SER 37 4.12 +/- 0.46 0.795% * 0.0813% (0.69 1.00 0.02 3.57) = 0.001% T QB SER 13 - HB2 SER 37 13.20 +/- 2.98 0.002% * 0.7659% (0.65 10.00 0.02 0.02) = 0.000% HB THR 118 - HB2 SER 37 22.10 +/- 0.59 0.000% * 0.1181% (1.00 1.00 0.02 0.02) = 0.000% HA ILE 89 - HB2 SER 37 27.42 +/- 0.91 0.000% * 0.0989% (0.84 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HB2 SER 37 24.00 +/- 1.10 0.000% * 0.0404% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.48 A violated in 0 structures by 0.00 A, kept. Peak 344 (4.42, 3.88, 64.19 ppm): 16 chemical-shift based assignments, quality = 0.572, support = 2.1, residual support = 15.4: O T HA SER 13 - QB SER 13 2.47 +/- 0.13 74.570% * 28.7794% (0.36 10.00 1.93 7.37) = 55.625% kept * O T HA SER 37 - HB3 SER 37 2.98 +/- 0.13 24.909% * 68.7300% (0.84 10.00 2.31 25.42) = 44.374% kept HA GLU- 15 - QB SER 13 6.53 +/- 1.06 0.402% * 0.0298% (0.36 1.00 0.02 0.02) = 0.000% T HA SER 37 - QB SER 13 14.92 +/- 3.12 0.004% * 0.5259% (0.64 10.00 0.02 0.02) = 0.000% HA LEU 40 - HB3 SER 37 8.09 +/- 0.21 0.063% * 0.0258% (0.31 1.00 0.02 0.02) = 0.000% T HA SER 13 - HB3 SER 37 14.82 +/- 2.53 0.003% * 0.3891% (0.47 10.00 0.02 0.02) = 0.000% HA GLN 17 - QB SER 13 10.18 +/- 1.12 0.020% * 0.0526% (0.64 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB3 SER 37 11.36 +/- 2.16 0.022% * 0.0389% (0.47 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB3 SER 37 12.61 +/- 0.39 0.004% * 0.0417% (0.51 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB3 SER 37 15.32 +/- 1.44 0.002% * 0.0687% (0.84 1.00 0.02 0.02) = 0.000% T HA THR 46 - QB SER 13 22.96 +/- 1.34 0.000% * 0.5213% (0.63 10.00 0.02 0.02) = 0.000% T HA THR 46 - HB3 SER 37 23.99 +/- 0.58 0.000% * 0.6812% (0.83 10.00 0.02 0.02) = 0.000% HA VAL 42 - QB SER 13 18.55 +/- 1.52 0.000% * 0.0319% (0.39 1.00 0.02 0.02) = 0.000% HA LEU 40 - QB SER 13 17.55 +/- 2.10 0.001% * 0.0197% (0.24 1.00 0.02 0.02) = 0.000% HA PRO 58 - QB SER 13 19.15 +/- 1.39 0.000% * 0.0277% (0.34 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB3 SER 37 23.35 +/- 0.85 0.000% * 0.0362% (0.44 1.00 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 345 (4.03, 3.88, 64.19 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 2.0, residual support = 25.4: * O T HB2 SER 37 - HB3 SER 37 1.75 +/- 0.00 99.741% * 98.1382% (0.84 10.00 2.00 25.42) = 100.000% kept T HA VAL 70 - HB3 SER 37 7.99 +/- 0.43 0.012% * 0.4777% (0.41 10.00 0.02 0.02) = 0.000% HA LYS+ 33 - HB3 SER 37 4.97 +/- 0.54 0.233% * 0.0218% (0.19 1.00 0.02 0.02) = 0.000% T HB2 SER 37 - QB SER 13 13.20 +/- 2.98 0.002% * 0.7510% (0.64 10.00 0.02 0.02) = 0.000% HA1 GLY 16 - QB SER 13 8.72 +/- 1.17 0.010% * 0.0627% (0.53 1.00 0.02 0.02) = 0.000% T HA VAL 70 - QB SER 13 13.99 +/- 1.77 0.001% * 0.3655% (0.31 10.00 0.02 0.02) = 0.000% HA1 GLY 16 - HB3 SER 37 13.00 +/- 2.35 0.002% * 0.0820% (0.70 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QB SER 13 14.55 +/- 3.08 0.001% * 0.0167% (0.14 1.00 0.02 0.02) = 0.000% HA GLN 116 - HB3 SER 37 24.21 +/- 0.57 0.000% * 0.0478% (0.41 1.00 0.02 0.02) = 0.000% HA GLN 116 - QB SER 13 23.89 +/- 1.33 0.000% * 0.0366% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.47 A violated in 0 structures by 0.00 A, kept. Peak 346 (3.88, 3.88, 64.19 ppm): 2 diagonal assignments: * HB3 SER 37 - HB3 SER 37 (0.70) kept QB SER 13 - QB SER 13 (0.41) kept Peak 347 (3.78, 3.78, 58.04 ppm): 2 diagonal assignments: * HA LYS+ 38 - HA LYS+ 38 (1.00) kept HA GLU- 100 - HA GLU- 100 (0.01) kept Peak 348 (2.18, 3.78, 58.04 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 212.8: * O T HB2 LYS+ 38 - HA LYS+ 38 3.03 +/- 0.00 98.288% * 99.6880% (1.00 10.00 6.31 212.83) = 99.999% kept T HB2 LYS+ 38 - HA GLU- 100 6.60 +/- 1.11 1.638% * 0.0602% (0.06 10.00 0.02 0.02) = 0.001% HB VAL 70 - HA LYS+ 38 11.99 +/- 0.37 0.026% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HA LYS+ 38 15.75 +/- 0.67 0.005% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HA LYS+ 38 14.57 +/- 0.55 0.008% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QG GLN 17 - HA LYS+ 38 17.65 +/- 1.59 0.003% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HA LYS+ 38 20.25 +/- 0.52 0.001% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HB VAL 70 - HA GLU- 100 12.64 +/- 0.69 0.020% * 0.0012% (0.01 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HA GLU- 100 17.08 +/- 0.77 0.003% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HA GLU- 100 16.27 +/- 0.93 0.004% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HA LYS+ 38 30.29 +/- 0.63 0.000% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% QG GLN 17 - HA GLU- 100 19.30 +/- 1.61 0.002% * 0.0015% (0.02 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HA GLU- 100 21.06 +/- 0.73 0.001% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HA GLU- 100 28.33 +/- 0.47 0.000% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.07 A, kept. Peak 349 (1.88, 3.78, 58.04 ppm): 26 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 212.8: * O T HB3 LYS+ 38 - HA LYS+ 38 2.44 +/- 0.03 96.806% * 98.2125% (1.00 10.00 5.62 212.83) = 99.998% kept T HB3 LYS+ 38 - HA GLU- 100 5.10 +/- 1.11 3.051% * 0.0593% (0.06 10.00 0.02 0.02) = 0.002% QB LYS+ 33 - HA LYS+ 38 7.93 +/- 0.45 0.086% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HA LYS+ 38 15.04 +/- 0.98 0.002% * 0.2187% (0.22 10.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA LYS+ 38 12.95 +/- 0.35 0.004% * 0.0929% (0.95 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA LYS+ 38 16.64 +/- 0.44 0.001% * 0.0596% (0.61 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA LYS+ 38 14.52 +/- 0.55 0.002% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA GLU- 100 10.24 +/- 0.92 0.021% * 0.0024% (0.02 1.00 0.02 0.02) = 0.000% T HB3 PRO 58 - HA LYS+ 38 26.77 +/- 0.73 0.000% * 0.6353% (0.65 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA LYS+ 38 16.40 +/- 0.37 0.001% * 0.0303% (0.31 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA GLU- 100 10.69 +/- 0.31 0.014% * 0.0015% (0.02 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA GLU- 100 13.90 +/- 0.75 0.003% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA GLU- 100 14.00 +/- 0.58 0.003% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA LYS+ 38 26.38 +/- 0.55 0.000% * 0.0948% (0.97 1.00 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HA LYS+ 38 31.69 +/- 1.14 0.000% * 0.2731% (0.28 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA GLU- 100 13.75 +/- 0.37 0.003% * 0.0018% (0.02 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA LYS+ 38 25.08 +/- 0.25 0.000% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA LYS+ 38 27.42 +/- 0.70 0.000% * 0.0820% (0.84 1.00 0.02 0.02) = 0.000% T HB3 PRO 58 - HA GLU- 100 26.40 +/- 0.89 0.000% * 0.0384% (0.04 10.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA GLU- 100 16.50 +/- 1.84 0.001% * 0.0013% (0.01 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA LYS+ 38 30.25 +/- 0.93 0.000% * 0.0478% (0.49 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA GLU- 100 25.02 +/- 0.75 0.000% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA GLU- 100 25.36 +/- 0.87 0.000% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA GLU- 100 24.17 +/- 0.56 0.000% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA GLU- 100 28.29 +/- 1.01 0.000% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA GLU- 100 31.03 +/- 1.28 0.000% * 0.0017% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 350 (1.32, 3.78, 58.04 ppm): 22 chemical-shift based assignments, quality = 1.0, support = 6.63, residual support = 212.8: * O T HG2 LYS+ 38 - HA LYS+ 38 2.61 +/- 0.27 95.600% * 98.4430% (1.00 10.00 6.63 212.83) = 99.994% kept T HG2 LYS+ 99 - HA LYS+ 38 6.80 +/- 0.49 0.360% * 0.9649% (0.98 10.00 0.02 0.02) = 0.004% T HG2 LYS+ 99 - HA GLU- 100 4.81 +/- 0.30 3.096% * 0.0583% (0.06 10.00 0.02 40.41) = 0.002% T HG2 LYS+ 38 - HA GLU- 100 6.23 +/- 0.90 0.761% * 0.0595% (0.06 10.00 0.02 0.02) = 0.000% HB2 LEU 31 - HA LYS+ 38 10.87 +/- 0.26 0.021% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 38 10.89 +/- 0.55 0.022% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA LYS+ 38 13.89 +/- 1.25 0.006% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HA GLU- 100 10.84 +/- 0.80 0.024% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA GLU- 100 8.53 +/- 0.47 0.096% * 0.0009% (0.01 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA LYS+ 38 18.05 +/- 0.86 0.001% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA LYS+ 38 19.11 +/- 0.37 0.001% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 88 - HA LYS+ 38 22.43 +/- 0.56 0.000% * 0.0822% (0.84 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HA LYS+ 38 20.76 +/- 0.29 0.000% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA LYS+ 38 22.18 +/- 0.37 0.000% * 0.0557% (0.57 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA GLU- 100 13.62 +/- 1.30 0.007% * 0.0013% (0.01 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA LYS+ 38 28.34 +/- 0.43 0.000% * 0.0788% (0.80 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA GLU- 100 17.75 +/- 0.85 0.001% * 0.0027% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 88 - HA GLU- 100 20.22 +/- 0.59 0.001% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA GLU- 100 18.29 +/- 0.64 0.001% * 0.0020% (0.02 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HA GLU- 100 19.62 +/- 0.53 0.001% * 0.0027% (0.03 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA GLU- 100 21.60 +/- 0.72 0.000% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA GLU- 100 25.83 +/- 0.52 0.000% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.04 A, kept. Peak 351 (1.26, 3.78, 58.04 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 6.37, residual support = 212.8: * O T HG3 LYS+ 38 - HA LYS+ 38 3.14 +/- 0.46 78.459% * 98.9998% (1.00 10.00 6.37 212.83) = 99.983% kept QB ALA 34 - HA LYS+ 38 4.83 +/- 0.25 7.660% * 0.0793% (0.80 1.00 0.02 0.02) = 0.008% T HG3 LYS+ 99 - HA LYS+ 38 7.32 +/- 0.56 0.681% * 0.3716% (0.38 10.00 0.02 0.02) = 0.003% QG2 THR 39 - HA LYS+ 38 5.90 +/- 0.03 2.122% * 0.0888% (0.90 1.00 0.02 23.22) = 0.002% T HG3 LYS+ 38 - HA GLU- 100 6.34 +/- 1.34 2.114% * 0.0598% (0.06 10.00 0.02 0.02) = 0.002% T HG3 LYS+ 99 - HA GLU- 100 5.39 +/- 0.37 3.702% * 0.0225% (0.02 10.00 0.02 40.41) = 0.001% QB ALA 34 - HA GLU- 100 5.49 +/- 0.73 4.556% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA LYS+ 38 9.11 +/- 0.96 0.178% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HA GLU- 100 7.77 +/- 0.83 0.440% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA LYS+ 38 16.33 +/- 0.87 0.005% * 0.0560% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA GLU- 100 10.66 +/- 1.22 0.072% * 0.0018% (0.02 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HA LYS+ 38 20.75 +/- 0.81 0.001% * 0.0936% (0.95 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HA LYS+ 38 19.84 +/- 0.43 0.001% * 0.0444% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 91 - HA LYS+ 38 24.77 +/- 1.20 0.000% * 0.0888% (0.90 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA LYS+ 38 21.24 +/- 0.79 0.001% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA GLU- 100 18.17 +/- 1.28 0.003% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HA GLU- 100 19.76 +/- 0.96 0.002% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HA GLU- 100 20.50 +/- 0.62 0.001% * 0.0027% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 91 - HA GLU- 100 23.26 +/- 1.49 0.001% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA GLU- 100 21.09 +/- 0.78 0.001% * 0.0020% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.14 A, kept. Peak 352 (1.67, 3.78, 58.04 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 212.8: * T QD LYS+ 38 - HA LYS+ 38 3.75 +/- 0.21 91.335% * 97.0123% (1.00 10.00 5.75 212.83) = 99.995% kept T QD LYS+ 38 - HA GLU- 100 6.16 +/- 1.13 6.933% * 0.0586% (0.06 10.00 0.02 0.02) = 0.005% QD LYS+ 102 - HA LYS+ 38 11.47 +/- 1.28 0.145% * 0.0777% (0.80 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HA GLU- 100 7.73 +/- 0.79 1.523% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 38 20.46 +/- 1.07 0.004% * 0.8955% (0.92 10.00 0.02 0.02) = 0.000% T HB VAL 83 - HA LYS+ 38 21.07 +/- 0.45 0.003% * 0.9362% (0.97 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HA LYS+ 38 20.81 +/- 0.71 0.003% * 0.3309% (0.34 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA LYS+ 38 18.01 +/- 0.59 0.008% * 0.0870% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA LYS+ 38 18.50 +/- 0.74 0.007% * 0.0549% (0.57 1.00 0.02 0.02) = 0.000% T HB VAL 83 - HA GLU- 100 20.05 +/- 0.82 0.004% * 0.0566% (0.06 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HA GLU- 100 21.46 +/- 1.03 0.003% * 0.0541% (0.06 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HA LYS+ 38 29.72 +/- 0.33 0.000% * 0.2994% (0.31 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA GLU- 100 15.96 +/- 0.52 0.016% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HA GLU- 100 20.58 +/- 0.95 0.004% * 0.0200% (0.02 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 38 27.66 +/- 0.54 0.001% * 0.0588% (0.61 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA GLU- 100 17.78 +/- 0.66 0.009% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HA LYS+ 38 27.97 +/- 0.54 0.001% * 0.0216% (0.22 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HA GLU- 100 27.33 +/- 0.48 0.001% * 0.0181% (0.02 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA GLU- 100 26.22 +/- 0.38 0.001% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HA GLU- 100 25.96 +/- 0.81 0.001% * 0.0013% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.20 A, kept. Peak 353 (3.78, 2.18, 29.57 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 212.8: * O T HA LYS+ 38 - HB2 LYS+ 38 3.03 +/- 0.00 98.360% * 99.6785% (1.00 10.00 6.31 212.83) = 99.996% kept T HA GLU- 100 - HB2 LYS+ 38 6.60 +/- 1.11 1.639% * 0.2219% (0.22 10.00 0.02 0.02) = 0.004% HA VAL 24 - HB2 LYS+ 38 22.25 +/- 0.30 0.001% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HA VAL 83 - HB2 LYS+ 38 23.70 +/- 0.31 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HB2 LYS+ 38 28.27 +/- 0.77 0.000% * 0.0154% (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 354 (2.18, 2.18, 29.57 ppm): 1 diagonal assignment: * HB2 LYS+ 38 - HB2 LYS+ 38 (1.00) kept Peak 355 (1.88, 2.18, 29.57 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 212.8: * O T HB3 LYS+ 38 - HB2 LYS+ 38 1.75 +/- 0.00 99.994% * 98.9214% (1.00 10.00 5.31 212.83) = 100.000% kept QB LYS+ 33 - HB2 LYS+ 38 9.19 +/- 0.49 0.005% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 LYS+ 38 15.08 +/- 0.34 0.000% * 0.0936% (0.95 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 LYS+ 38 14.23 +/- 0.78 0.000% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HB2 LYS+ 38 18.55 +/- 0.43 0.000% * 0.0600% (0.61 1.00 0.02 0.02) = 0.000% HB ILE 103 - HB2 LYS+ 38 16.83 +/- 0.60 0.000% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 LYS+ 38 17.77 +/- 0.41 0.000% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% T HB3 GLN 90 - HB2 LYS+ 38 32.87 +/- 0.86 0.000% * 0.4815% (0.49 10.00 0.02 0.02) = 0.000% HB ILE 56 - HB2 LYS+ 38 27.93 +/- 0.56 0.000% * 0.0955% (0.97 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HB2 LYS+ 38 27.51 +/- 0.79 0.000% * 0.0640% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 LYS+ 38 27.48 +/- 0.21 0.000% * 0.0560% (0.57 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HB2 LYS+ 38 29.70 +/- 0.63 0.000% * 0.0826% (0.84 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 LYS+ 38 33.15 +/- 1.18 0.000% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.42 A violated in 0 structures by 0.00 A, kept. Peak 356 (1.32, 2.18, 29.57 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.95, residual support = 212.8: * O T HG2 LYS+ 38 - HB2 LYS+ 38 2.82 +/- 0.21 99.665% * 98.5858% (1.00 10.00 5.95 212.83) = 99.997% kept T HG2 LYS+ 99 - HB2 LYS+ 38 7.66 +/- 0.47 0.301% * 0.9663% (0.98 10.00 0.02 0.02) = 0.003% HB2 LEU 31 - HB2 LYS+ 38 13.61 +/- 0.22 0.008% * 0.0716% (0.73 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB2 LYS+ 38 13.06 +/- 1.26 0.013% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB2 LYS+ 38 13.33 +/- 0.57 0.010% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HB2 LYS+ 38 18.97 +/- 0.90 0.001% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HB2 LYS+ 38 20.93 +/- 0.37 0.001% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 88 - HB2 LYS+ 38 24.79 +/- 0.54 0.000% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HB2 LYS+ 38 22.78 +/- 0.22 0.000% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HB2 LYS+ 38 24.69 +/- 0.30 0.000% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB2 LYS+ 38 30.04 +/- 0.44 0.000% * 0.0789% (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 357 (1.26, 2.18, 29.57 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.67, residual support = 212.8: * O T HG3 LYS+ 38 - HB2 LYS+ 38 2.69 +/- 0.33 98.295% * 99.1122% (1.00 10.00 5.67 212.83) = 99.998% kept QG2 THR 39 - HB2 LYS+ 38 5.94 +/- 0.15 1.026% * 0.0889% (0.90 1.00 0.02 23.22) = 0.001% T HG3 LYS+ 99 - HB2 LYS+ 38 8.09 +/- 0.53 0.171% * 0.3720% (0.38 10.00 0.02 0.02) = 0.001% QB ALA 34 - HB2 LYS+ 38 6.79 +/- 0.18 0.459% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HG LEU 71 - HB2 LYS+ 38 10.56 +/- 1.07 0.046% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HB2 LYS+ 38 17.37 +/- 0.95 0.002% * 0.0561% (0.57 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HB2 LYS+ 38 22.11 +/- 0.77 0.000% * 0.0938% (0.95 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HB2 LYS+ 38 21.64 +/- 0.40 0.000% * 0.0444% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 91 - HB2 LYS+ 38 26.78 +/- 1.14 0.000% * 0.0889% (0.90 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB2 LYS+ 38 23.08 +/- 0.87 0.000% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 359 (3.78, 1.88, 29.57 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 212.8: * O T HA LYS+ 38 - HB3 LYS+ 38 2.44 +/- 0.03 96.944% * 99.5407% (1.00 10.00 5.62 212.83) = 99.993% kept T HA GLU- 100 - HB3 LYS+ 38 5.10 +/- 1.11 3.055% * 0.2216% (0.22 10.00 0.02 0.02) = 0.007% HA VAL 24 - HB3 LYS+ 38 22.08 +/- 0.40 0.000% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% T HD2 PRO 58 - HB3 LYS+ 38 28.18 +/- 0.75 0.000% * 0.1536% (0.15 10.00 0.02 0.02) = 0.000% HA VAL 83 - HB3 LYS+ 38 23.10 +/- 0.39 0.000% * 0.0197% (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 360 (2.18, 1.88, 29.57 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 212.8: * O T HB2 LYS+ 38 - HB3 LYS+ 38 1.75 +/- 0.00 99.999% * 99.2933% (1.00 10.00 5.31 212.83) = 100.000% kept HB VAL 70 - HB3 LYS+ 38 12.54 +/- 0.45 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HB3 LYS+ 38 18.10 +/- 0.70 0.000% * 0.0721% (0.73 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HB3 LYS+ 38 16.89 +/- 0.57 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% QG GLN 17 - HB3 LYS+ 38 18.64 +/- 1.61 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% T HB2 GLN 90 - HB3 LYS+ 38 32.24 +/- 0.67 0.000% * 0.5224% (0.53 10.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HB3 LYS+ 38 22.66 +/- 0.52 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.51 A violated in 0 structures by 0.00 A, kept. Peak 361 (1.88, 1.88, 29.57 ppm): 1 diagonal assignment: * HB3 LYS+ 38 - HB3 LYS+ 38 (1.00) kept Peak 362 (1.32, 1.88, 29.57 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 212.8: * O T HG2 LYS+ 38 - HB3 LYS+ 38 2.88 +/- 0.11 99.075% * 98.5858% (1.00 10.00 5.62 212.83) = 99.991% kept T HG2 LYS+ 99 - HB3 LYS+ 38 6.43 +/- 0.45 0.879% * 0.9663% (0.98 10.00 0.02 0.02) = 0.009% HB2 LEU 31 - HB3 LYS+ 38 13.27 +/- 0.27 0.011% * 0.0716% (0.73 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB3 LYS+ 38 12.92 +/- 1.28 0.015% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB3 LYS+ 38 12.39 +/- 0.58 0.017% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HB3 LYS+ 38 18.92 +/- 0.86 0.001% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 88 - HB3 LYS+ 38 23.96 +/- 0.63 0.000% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HB3 LYS+ 38 20.67 +/- 0.37 0.001% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HB3 LYS+ 38 22.39 +/- 0.29 0.000% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 LYS+ 38 24.43 +/- 0.39 0.000% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB3 LYS+ 38 29.20 +/- 0.46 0.000% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.05 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 = 5.42, residual support = 212.8: * O T HG3 LYS+ 38 - HB3 LYS+ 38 2.62 +/- 0.31 98.595% * 98.2829% (1.00 10.00 5.42 212.83) = 99.998% kept T HG3 LYS+ 99 - HB3 LYS+ 38 6.95 +/- 0.46 0.383% * 0.3689% (0.38 10.00 0.02 0.02) = 0.001% QG2 THR 39 - HB3 LYS+ 38 6.49 +/- 0.11 0.516% * 0.0881% (0.90 1.00 0.02 23.22) = 0.000% QB ALA 34 - HB3 LYS+ 38 6.60 +/- 0.25 0.481% * 0.0787% (0.80 1.00 0.02 0.02) = 0.000% HG LEU 71 - HB3 LYS+ 38 10.90 +/- 1.02 0.023% * 0.0303% (0.31 1.00 0.02 0.02) = 0.000% T QG2 ILE 56 - HB3 LYS+ 38 21.83 +/- 0.77 0.000% * 0.9297% (0.95 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - HB3 LYS+ 38 18.05 +/- 0.92 0.001% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HB3 LYS+ 38 21.81 +/- 0.42 0.000% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 91 - HB3 LYS+ 38 26.28 +/- 1.30 0.000% * 0.0881% (0.90 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB3 LYS+ 38 23.06 +/- 0.86 0.000% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 364 (1.67, 1.88, 29.57 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.63, residual support = 212.8: * O T QD LYS+ 38 - HB3 LYS+ 38 2.48 +/- 0.41 99.981% * 98.0597% (1.00 10.00 4.63 212.83) = 100.000% kept QD LYS+ 102 - HB3 LYS+ 38 11.75 +/- 1.50 0.015% * 0.0785% (0.80 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HB3 LYS+ 38 20.99 +/- 1.10 0.000% * 0.9052% (0.92 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HB3 LYS+ 38 18.08 +/- 0.62 0.001% * 0.0879% (0.90 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HB3 LYS+ 38 22.52 +/- 0.73 0.000% * 0.3345% (0.34 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HB3 LYS+ 38 17.99 +/- 0.79 0.001% * 0.0555% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 83 - HB3 LYS+ 38 23.30 +/- 0.46 0.000% * 0.0946% (0.97 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HB3 LYS+ 38 30.41 +/- 0.35 0.000% * 0.3027% (0.31 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HB3 LYS+ 38 29.12 +/- 0.55 0.000% * 0.0595% (0.61 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HB3 LYS+ 38 29.51 +/- 0.55 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 365 (3.78, 1.32, 25.69 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.63, residual support = 212.8: * O T HA LYS+ 38 - HG2 LYS+ 38 2.61 +/- 0.27 95.771% * 99.3217% (1.00 10.00 6.63 212.83) = 99.995% kept T HA GLU- 100 - HG2 LYS+ 99 4.81 +/- 0.30 3.104% * 0.0603% (0.06 10.00 0.02 40.41) = 0.002% T HA GLU- 100 - HG2 LYS+ 38 6.23 +/- 0.90 0.763% * 0.2211% (0.22 10.00 0.02 0.02) = 0.002% T HA LYS+ 38 - HG2 LYS+ 99 6.80 +/- 0.49 0.361% * 0.2707% (0.27 10.00 0.02 0.02) = 0.001% HA VAL 24 - HG2 LYS+ 38 21.15 +/- 0.39 0.000% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% HA VAL 24 - HG2 LYS+ 99 21.88 +/- 0.69 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HA VAL 83 - HG2 LYS+ 38 22.69 +/- 0.46 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA VAL 83 - HG2 LYS+ 99 21.39 +/- 0.51 0.000% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HG2 LYS+ 38 29.58 +/- 0.78 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HG2 LYS+ 99 24.17 +/- 0.89 0.000% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 366 (2.18, 1.32, 25.69 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 5.95, residual support = 212.8: * O T HB2 LYS+ 38 - HG2 LYS+ 38 2.82 +/- 0.21 99.620% * 99.4277% (1.00 10.00 5.95 212.83) = 99.999% kept T HB2 LYS+ 38 - HG2 LYS+ 99 7.66 +/- 0.47 0.301% * 0.2710% (0.27 10.00 0.02 0.02) = 0.001% HB VAL 70 - HG2 LYS+ 99 10.15 +/- 0.78 0.059% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HG2 LYS+ 38 16.46 +/- 0.65 0.003% * 0.0722% (0.73 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HG2 LYS+ 38 15.22 +/- 0.62 0.005% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HB VAL 70 - HG2 LYS+ 38 14.15 +/- 0.46 0.007% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QG GLN 17 - HG2 LYS+ 38 19.03 +/- 1.76 0.001% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HG2 LYS+ 38 21.06 +/- 0.63 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HG2 LYS+ 99 20.04 +/- 0.81 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HG2 LYS+ 99 19.12 +/- 0.91 0.001% * 0.0092% (0.09 1.00 0.02 0.02) = 0.000% QG GLN 17 - HG2 LYS+ 99 18.33 +/- 1.44 0.002% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HG2 LYS+ 99 24.04 +/- 0.58 0.000% * 0.0092% (0.09 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HG2 LYS+ 38 32.48 +/- 0.65 0.000% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HG2 LYS+ 99 28.88 +/- 0.44 0.000% * 0.0143% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 367 (1.88, 1.32, 25.69 ppm): 26 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 212.8: * O T HB3 LYS+ 38 - HG2 LYS+ 38 2.88 +/- 0.11 98.836% * 98.9095% (1.00 10.00 5.62 212.83) = 99.998% kept T HB3 LYS+ 38 - HG2 LYS+ 99 6.43 +/- 0.45 0.877% * 0.2696% (0.27 10.00 0.02 0.02) = 0.002% QB LYS+ 33 - HG2 LYS+ 38 8.68 +/- 0.44 0.139% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 LYS+ 38 14.50 +/- 0.28 0.006% * 0.0936% (0.95 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 99 10.76 +/- 0.39 0.039% * 0.0083% (0.08 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG2 LYS+ 99 10.59 +/- 0.38 0.043% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG2 LYS+ 99 12.08 +/- 0.74 0.019% * 0.0111% (0.11 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG2 LYS+ 99 12.92 +/- 0.42 0.013% * 0.0163% (0.17 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 LYS+ 99 15.68 +/- 0.77 0.004% * 0.0255% (0.26 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 99 13.49 +/- 1.60 0.014% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG2 LYS+ 38 18.87 +/- 0.62 0.001% * 0.0600% (0.61 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG2 LYS+ 38 16.68 +/- 0.69 0.003% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 38 16.59 +/- 0.82 0.003% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 38 18.87 +/- 0.47 0.001% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 99 23.02 +/- 0.76 0.000% * 0.0260% (0.26 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 38 28.90 +/- 0.59 0.000% * 0.0955% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG2 LYS+ 38 26.66 +/- 0.31 0.000% * 0.0560% (0.57 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 38 29.87 +/- 0.79 0.000% * 0.0826% (0.84 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 38 29.10 +/- 0.76 0.000% * 0.0640% (0.65 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 99 23.62 +/- 0.91 0.000% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 99 24.73 +/- 0.69 0.000% * 0.0225% (0.23 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG2 LYS+ 99 25.63 +/- 0.47 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 38 32.47 +/- 0.96 0.000% * 0.0481% (0.49 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 99 28.77 +/- 0.83 0.000% * 0.0131% (0.13 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 38 34.06 +/- 1.17 0.000% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 99 29.43 +/- 1.16 0.000% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 368 (1.32, 1.32, 25.69 ppm): 2 diagonal assignments: * HG2 LYS+ 38 - HG2 LYS+ 38 (1.00) kept HG2 LYS+ 99 - HG2 LYS+ 99 (0.27) kept Peak 369 (1.26, 1.32, 25.69 ppm): 20 chemical-shift based assignments, quality = 0.917, support = 6.45, residual support = 209.3: * O T HG3 LYS+ 38 - HG2 LYS+ 38 1.75 +/- 0.00 49.969% * 89.3422% (1.00 10.00 6.43 212.83) = 90.721% kept O T HG3 LYS+ 99 - HG2 LYS+ 99 1.75 +/- 0.00 49.969% * 9.1383% (0.10 10.00 6.62 174.51) = 9.279% kept QB ALA 34 - HG2 LYS+ 38 6.68 +/- 0.31 0.017% * 0.0715% (0.80 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HG2 LYS+ 99 8.68 +/- 0.69 0.004% * 0.2435% (0.27 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HG2 LYS+ 38 9.39 +/- 0.54 0.002% * 0.3353% (0.38 10.00 0.02 0.02) = 0.000% QG2 THR 39 - HG2 LYS+ 38 7.33 +/- 0.10 0.009% * 0.0801% (0.90 1.00 0.02 23.22) = 0.000% QB ALA 34 - HG2 LYS+ 99 6.92 +/- 0.59 0.015% * 0.0195% (0.22 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HG2 LYS+ 99 7.08 +/- 0.45 0.012% * 0.0218% (0.24 1.00 0.02 0.02) = 0.000% HG LEU 71 - HG2 LYS+ 38 10.95 +/- 1.04 0.001% * 0.0276% (0.31 1.00 0.02 0.02) = 0.000% HG LEU 71 - HG2 LYS+ 99 11.28 +/- 1.10 0.001% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HG2 LYS+ 38 23.41 +/- 0.82 0.000% * 0.3048% (0.34 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - HG2 LYS+ 38 17.80 +/- 0.91 0.000% * 0.0506% (0.57 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HG2 LYS+ 99 20.83 +/- 1.14 0.000% * 0.0831% (0.09 10.00 0.02 0.02) = 0.000% QG2 ILE 56 - HG2 LYS+ 99 18.33 +/- 0.88 0.000% * 0.0230% (0.26 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HG2 LYS+ 38 22.83 +/- 0.81 0.000% * 0.0845% (0.95 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HG2 LYS+ 38 20.77 +/- 0.39 0.000% * 0.0401% (0.45 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HG2 LYS+ 99 18.47 +/- 1.18 0.000% * 0.0138% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 91 - HG2 LYS+ 38 26.70 +/- 1.18 0.000% * 0.0801% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 91 - HG2 LYS+ 99 23.24 +/- 1.59 0.000% * 0.0218% (0.24 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HG2 LYS+ 99 22.39 +/- 0.59 0.000% * 0.0109% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 370 (1.67, 1.32, 25.69 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 212.8: * O T QD LYS+ 38 - HG2 LYS+ 38 2.39 +/- 0.14 99.749% * 96.4250% (1.00 10.00 5.75 212.83) = 99.999% kept T QD LYS+ 102 - HG2 LYS+ 99 8.36 +/- 1.53 0.131% * 0.2104% (0.22 10.00 0.02 1.23) = 0.000% T QD LYS+ 38 - HG2 LYS+ 99 7.81 +/- 0.75 0.103% * 0.2628% (0.27 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG2 LYS+ 38 12.84 +/- 1.40 0.006% * 0.7721% (0.80 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 38 22.09 +/- 1.15 0.000% * 0.8901% (0.92 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 99 12.18 +/- 0.67 0.006% * 0.0236% (0.24 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 99 19.26 +/- 1.08 0.000% * 0.2426% (0.25 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 99 13.39 +/- 0.63 0.004% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG2 LYS+ 38 23.04 +/- 0.65 0.000% * 0.3289% (0.34 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG2 LYS+ 99 20.03 +/- 0.88 0.000% * 0.0896% (0.09 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 38 20.41 +/- 0.68 0.000% * 0.0865% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 38 20.51 +/- 0.79 0.000% * 0.0546% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 38 22.96 +/- 0.54 0.000% * 0.0931% (0.97 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG2 LYS+ 99 24.68 +/- 0.52 0.000% * 0.0811% (0.08 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG2 LYS+ 38 32.28 +/- 0.43 0.000% * 0.2976% (0.31 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 99 21.60 +/- 0.73 0.000% * 0.0254% (0.26 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 38 30.15 +/- 0.62 0.000% * 0.0585% (0.61 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 99 24.94 +/- 0.50 0.000% * 0.0159% (0.17 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 38 30.45 +/- 0.68 0.000% * 0.0215% (0.22 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 99 25.13 +/- 0.67 0.000% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 371 (3.78, 1.26, 25.69 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.37, residual support = 212.8: * O T HA LYS+ 38 - HG3 LYS+ 38 3.14 +/- 0.46 92.027% * 99.5416% (1.00 10.00 6.37 212.83) = 99.992% kept T HA GLU- 100 - HG3 LYS+ 38 6.34 +/- 1.34 2.498% * 0.2216% (0.22 10.00 0.02 0.02) = 0.006% T HA GLU- 100 - HG3 LYS+ 99 5.39 +/- 0.37 4.633% * 0.0231% (0.02 10.00 0.02 40.41) = 0.001% T HA LYS+ 38 - HG3 LYS+ 99 7.32 +/- 0.56 0.838% * 0.1039% (0.10 10.00 0.02 0.02) = 0.001% HA VAL 24 - HG3 LYS+ 38 22.07 +/- 0.60 0.001% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% HA VAL 83 - HG3 LYS+ 38 23.46 +/- 0.67 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA VAL 24 - HG3 LYS+ 99 22.05 +/- 0.64 0.001% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% HA VAL 83 - HG3 LYS+ 99 21.53 +/- 0.59 0.001% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HG3 LYS+ 38 29.95 +/- 0.77 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HG3 LYS+ 99 23.72 +/- 0.93 0.001% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.05 A, kept. Peak 372 (2.18, 1.26, 25.69 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 5.67, residual support = 212.8: * O T HB2 LYS+ 38 - HG3 LYS+ 38 2.69 +/- 0.33 99.742% * 99.6340% (1.00 10.00 5.67 212.83) = 100.000% kept T HB2 LYS+ 38 - HG3 LYS+ 99 8.09 +/- 0.53 0.174% * 0.1040% (0.10 10.00 0.02 0.02) = 0.000% HB VAL 70 - HG3 LYS+ 99 9.75 +/- 0.99 0.069% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HG3 LYS+ 38 17.46 +/- 0.70 0.002% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% HB VAL 70 - HG3 LYS+ 38 14.40 +/- 0.40 0.005% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HG3 LYS+ 38 16.23 +/- 0.62 0.003% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QG GLN 17 - HG3 LYS+ 38 19.52 +/- 1.70 0.001% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HG3 LYS+ 38 22.04 +/- 0.74 0.000% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HG3 LYS+ 99 20.32 +/- 1.12 0.001% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% QG GLN 17 - HG3 LYS+ 99 18.08 +/- 1.10 0.002% * 0.0026% (0.03 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HG3 LYS+ 99 19.40 +/- 1.00 0.001% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HG3 LYS+ 38 33.14 +/- 0.97 0.000% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HG3 LYS+ 99 24.30 +/- 0.90 0.000% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HG3 LYS+ 99 28.82 +/- 0.72 0.000% * 0.0055% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.31 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 = 5.42, residual support = 212.8: * O T HB3 LYS+ 38 - HG3 LYS+ 38 2.62 +/- 0.31 99.438% * 98.2474% (1.00 10.00 5.42 212.83) = 100.000% kept T HB3 LYS+ 38 - HG3 LYS+ 99 6.95 +/- 0.46 0.387% * 0.1025% (0.10 10.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG3 LYS+ 38 9.52 +/- 0.52 0.064% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 LYS+ 38 15.41 +/- 0.59 0.003% * 0.0929% (0.95 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 LYS+ 99 10.35 +/- 0.42 0.031% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG3 LYS+ 99 10.67 +/- 0.23 0.027% * 0.0026% (0.03 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG3 LYS+ 99 12.74 +/- 0.43 0.010% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG3 LYS+ 99 12.28 +/- 0.97 0.013% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% T HB ILE 56 - HG3 LYS+ 38 29.29 +/- 0.68 0.000% * 0.9482% (0.97 10.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 38 16.62 +/- 0.86 0.002% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG3 LYS+ 38 19.12 +/- 0.55 0.001% * 0.0596% (0.61 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 99 13.08 +/- 2.58 0.018% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG3 LYS+ 38 16.83 +/- 1.15 0.002% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% T HB ILE 56 - HG3 LYS+ 99 22.64 +/- 0.81 0.000% * 0.0989% (0.10 10.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 LYS+ 99 15.82 +/- 1.00 0.003% * 0.0097% (0.10 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 LYS+ 38 18.91 +/- 0.68 0.001% * 0.0303% (0.31 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 38 27.40 +/- 0.56 0.000% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 38 30.38 +/- 0.87 0.000% * 0.0821% (0.84 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG3 LYS+ 38 29.39 +/- 0.74 0.000% * 0.0636% (0.65 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG3 LYS+ 99 23.12 +/- 0.98 0.000% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 99 24.51 +/- 0.65 0.000% * 0.0086% (0.09 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 38 33.11 +/- 1.21 0.000% * 0.0478% (0.49 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 99 25.70 +/- 0.55 0.000% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 38 34.58 +/- 1.24 0.000% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 99 28.69 +/- 0.86 0.000% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 99 29.05 +/- 1.16 0.000% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 374 (1.32, 1.26, 25.69 ppm): 22 chemical-shift based assignments, quality = 0.917, support = 6.45, residual support = 209.3: * O T HG2 LYS+ 38 - HG3 LYS+ 38 1.75 +/- 0.00 49.993% * 89.3736% (1.00 10.00 6.43 212.83) = 90.721% kept O T HG2 LYS+ 99 - HG3 LYS+ 99 1.75 +/- 0.00 49.993% * 9.1415% (0.10 10.00 6.62 174.51) = 9.279% kept T HG2 LYS+ 99 - HG3 LYS+ 38 8.68 +/- 0.69 0.004% * 0.8760% (0.98 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - HG3 LYS+ 99 9.39 +/- 0.54 0.002% * 0.0933% (0.10 10.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG3 LYS+ 38 13.28 +/- 0.56 0.000% * 0.0649% (0.73 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 99 9.45 +/- 1.15 0.003% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 99 8.77 +/- 0.44 0.003% * 0.0014% (0.02 1.00 0.02 15.71) = 0.000% HG LEU 98 - HG3 LYS+ 38 13.78 +/- 0.87 0.000% * 0.0138% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 38 14.83 +/- 1.30 0.000% * 0.0199% (0.22 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG3 LYS+ 99 13.98 +/- 0.81 0.000% * 0.0068% (0.08 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 LYS+ 38 20.75 +/- 0.89 0.000% * 0.0401% (0.45 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HG3 LYS+ 99 23.20 +/- 0.63 0.000% * 0.0747% (0.08 10.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 LYS+ 99 14.84 +/- 0.94 0.000% * 0.0042% (0.05 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG3 LYS+ 38 24.64 +/- 0.90 0.000% * 0.0747% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 38 22.09 +/- 0.48 0.000% * 0.0305% (0.34 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HG3 LYS+ 38 23.19 +/- 0.50 0.000% * 0.0401% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 LYS+ 38 24.86 +/- 0.58 0.000% * 0.0506% (0.57 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 99 17.08 +/- 0.88 0.000% * 0.0032% (0.04 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG3 LYS+ 99 21.09 +/- 0.45 0.000% * 0.0078% (0.09 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG3 LYS+ 38 31.13 +/- 0.63 0.000% * 0.0716% (0.80 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HG3 LYS+ 99 19.81 +/- 0.64 0.000% * 0.0042% (0.05 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 LYS+ 99 23.03 +/- 0.59 0.000% * 0.0053% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 375 (1.26, 1.26, 25.69 ppm): 2 diagonal assignments: * HG3 LYS+ 38 - HG3 LYS+ 38 (1.00) kept HG3 LYS+ 99 - HG3 LYS+ 99 (0.04) kept Peak 376 (1.67, 1.26, 25.69 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.43, residual support = 212.8: * O T QD LYS+ 38 - HG3 LYS+ 38 2.37 +/- 0.14 99.855% * 97.6899% (1.00 10.00 5.43 212.83) = 100.000% kept T QD LYS+ 38 - HG3 LYS+ 99 8.30 +/- 0.79 0.068% * 0.1019% (0.10 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 LYS+ 99 8.74 +/- 1.13 0.056% * 0.0816% (0.08 10.00 0.02 1.23) = 0.000% QD LYS+ 102 - HG3 LYS+ 38 12.79 +/- 1.81 0.006% * 0.0782% (0.80 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 38 22.38 +/- 1.19 0.000% * 0.9018% (0.92 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 99 11.66 +/- 0.54 0.008% * 0.0091% (0.09 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 99 18.88 +/- 0.99 0.000% * 0.0941% (0.10 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG3 LYS+ 38 23.70 +/- 0.85 0.000% * 0.3332% (0.34 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 99 12.80 +/- 0.80 0.005% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 38 20.37 +/- 0.70 0.000% * 0.0876% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 38 20.33 +/- 0.82 0.000% * 0.0553% (0.57 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG3 LYS+ 99 19.80 +/- 1.36 0.000% * 0.0348% (0.04 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 38 23.77 +/- 0.70 0.000% * 0.0943% (0.97 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 38 32.45 +/- 0.62 0.000% * 0.3015% (0.31 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 99 24.25 +/- 0.61 0.000% * 0.0315% (0.03 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 99 21.67 +/- 0.71 0.000% * 0.0098% (0.10 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 38 30.64 +/- 0.66 0.000% * 0.0593% (0.61 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 99 24.63 +/- 0.65 0.000% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 38 30.95 +/- 0.62 0.000% * 0.0217% (0.22 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 99 24.89 +/- 0.79 0.000% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.00 A, kept. Peak 377 (3.78, 1.67, 29.90 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 212.8: * T HA LYS+ 38 - QD LYS+ 38 3.75 +/- 0.21 92.340% * 98.6212% (1.00 10.00 5.75 212.83) = 99.983% kept T HA GLU- 100 - QD LYS+ 38 6.16 +/- 1.13 7.012% * 0.2196% (0.22 10.00 0.02 0.02) = 0.017% T HD2 PRO 58 - HD2 LYS+ 74 10.82 +/- 1.02 0.208% * 0.0334% (0.03 10.00 0.02 0.02) = 0.000% T HD2 PRO 58 - QD LYS+ 65 10.57 +/- 0.80 0.229% * 0.0278% (0.03 10.00 0.02 0.02) = 0.000% T HA VAL 83 - HD2 LYS+ 74 13.34 +/- 0.93 0.051% * 0.0428% (0.04 10.00 0.02 0.02) = 0.000% HA VAL 24 - HD2 LYS+ 74 12.91 +/- 0.66 0.061% * 0.0140% (0.14 1.00 0.02 0.02) = 0.000% T HA LYS+ 38 - HD2 LYS+ 74 20.81 +/- 0.71 0.003% * 0.2163% (0.22 10.00 0.02 0.02) = 0.000% T HA LYS+ 38 - QD LYS+ 65 20.46 +/- 1.07 0.004% * 0.1802% (0.18 10.00 0.02 0.02) = 0.000% T HA VAL 83 - QD LYS+ 38 21.90 +/- 0.43 0.002% * 0.1952% (0.20 10.00 0.02 0.02) = 0.000% HA VAL 24 - QD LYS+ 38 20.71 +/- 0.40 0.003% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% T HA GLU- 100 - HD2 LYS+ 74 20.58 +/- 0.95 0.004% * 0.0481% (0.05 10.00 0.02 0.02) = 0.000% T HA GLU- 100 - QD LYS+ 65 21.46 +/- 1.03 0.003% * 0.0401% (0.04 10.00 0.02 0.02) = 0.000% T HD2 PRO 58 - QD LYS+ 38 27.22 +/- 0.74 0.001% * 0.1522% (0.15 10.00 0.02 0.02) = 0.000% HD2 PRO 58 - HD2 LYS+ 111 12.73 +/- 0.76 0.071% * 0.0011% (0.01 1.00 0.02 0.02) = 0.000% T HA VAL 83 - QD LYS+ 65 23.30 +/- 0.91 0.002% * 0.0357% (0.04 10.00 0.02 0.02) = 0.000% HA VAL 24 - QD LYS+ 65 21.88 +/- 1.27 0.003% * 0.0117% (0.12 1.00 0.02 0.02) = 0.000% T HA LYS+ 38 - HD2 LYS+ 111 29.72 +/- 0.33 0.000% * 0.0742% (0.08 10.00 0.02 0.02) = 0.000% T HA GLU- 100 - HD2 LYS+ 111 27.33 +/- 0.48 0.001% * 0.0165% (0.02 10.00 0.02 0.02) = 0.000% HA VAL 24 - HD2 LYS+ 111 27.86 +/- 0.56 0.001% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% HA VAL 83 - HD2 LYS+ 111 24.12 +/- 0.77 0.001% * 0.0015% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 378 (2.18, 1.67, 29.90 ppm): 28 chemical-shift based assignments, quality = 1.0, support = 4.95, residual support = 212.8: * O HB2 LYS+ 38 - QD LYS+ 38 2.52 +/- 0.39 92.939% * 98.4100% (1.00 4.95 212.83) = 99.999% kept QG GLN 17 - QD LYS+ 65 5.83 +/- 1.69 6.979% * 0.0181% (0.05 0.02 0.02) = 0.001% QG GLN 17 - HD2 LYS+ 74 10.35 +/- 1.39 0.030% * 0.0218% (0.05 0.02 0.02) = 0.000% HB VAL 70 - QD LYS+ 38 13.18 +/- 0.59 0.005% * 0.0787% (0.20 0.02 0.02) = 0.000% HG3 GLU- 29 - QD LYS+ 38 16.60 +/- 0.75 0.001% * 0.2890% (0.73 0.02 0.02) = 0.000% HB VAL 70 - QD LYS+ 65 10.39 +/- 0.69 0.026% * 0.0144% (0.04 0.02 0.02) = 0.000% HB3 GLU- 29 - QD LYS+ 38 15.48 +/- 0.86 0.002% * 0.1357% (0.34 0.02 0.02) = 0.000% HB VAL 70 - HD2 LYS+ 74 13.18 +/- 0.85 0.006% * 0.0173% (0.04 0.02 0.02) = 0.000% HG3 GLU- 29 - HD2 LYS+ 74 16.60 +/- 1.16 0.002% * 0.0634% (0.16 0.02 0.02) = 0.000% HB2 GLN 90 - HD2 LYS+ 74 15.86 +/- 1.11 0.002% * 0.0459% (0.12 0.02 0.02) = 0.000% QG GLN 17 - QD LYS+ 38 17.88 +/- 1.62 0.001% * 0.0992% (0.25 0.02 0.02) = 0.000% HB2 GLU- 25 - QD LYS+ 38 20.71 +/- 0.58 0.000% * 0.1357% (0.34 0.02 0.02) = 0.000% HB3 GLU- 29 - HD2 LYS+ 74 16.56 +/- 0.68 0.002% * 0.0298% (0.07 0.02 0.02) = 0.000% HB2 LYS+ 38 - QD LYS+ 65 20.46 +/- 1.19 0.000% * 0.0727% (0.18 0.02 0.02) = 0.000% HB2 GLU- 25 - HD2 LYS+ 74 17.49 +/- 0.59 0.001% * 0.0298% (0.07 0.02 0.02) = 0.000% HB2 LYS+ 38 - HD2 LYS+ 74 22.55 +/- 0.71 0.000% * 0.0873% (0.22 0.02 0.02) = 0.000% HG3 GLU- 29 - QD LYS+ 65 21.92 +/- 2.08 0.000% * 0.0528% (0.13 0.02 0.02) = 0.000% HB3 GLU- 29 - QD LYS+ 65 21.15 +/- 1.33 0.000% * 0.0248% (0.06 0.02 0.02) = 0.000% HB2 GLN 90 - QD LYS+ 38 30.42 +/- 0.57 0.000% * 0.2094% (0.53 0.02 0.02) = 0.000% HB2 GLN 90 - HD2 LYS+ 111 19.93 +/- 1.15 0.000% * 0.0158% (0.04 0.02 0.02) = 0.000% HB2 GLN 90 - QD LYS+ 65 25.68 +/- 0.93 0.000% * 0.0382% (0.10 0.02 0.02) = 0.000% HB2 GLU- 25 - QD LYS+ 65 24.37 +/- 1.28 0.000% * 0.0248% (0.06 0.02 0.02) = 0.000% HB VAL 70 - HD2 LYS+ 111 21.48 +/- 0.75 0.000% * 0.0059% (0.01 0.02 0.02) = 0.000% QG GLN 17 - HD2 LYS+ 111 23.11 +/- 0.98 0.000% * 0.0075% (0.02 0.02 0.02) = 0.000% HB2 LYS+ 38 - HD2 LYS+ 111 31.19 +/- 0.32 0.000% * 0.0299% (0.08 0.02 0.02) = 0.000% HG3 GLU- 29 - HD2 LYS+ 111 32.43 +/- 1.08 0.000% * 0.0217% (0.05 0.02 0.02) = 0.000% HB3 GLU- 29 - HD2 LYS+ 111 32.37 +/- 0.54 0.000% * 0.0102% (0.03 0.02 0.02) = 0.000% HB2 GLU- 25 - HD2 LYS+ 111 33.45 +/- 0.50 0.000% * 0.0102% (0.03 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 379 (1.88, 1.67, 29.90 ppm): 52 chemical-shift based assignments, quality = 1.0, support = 4.63, residual support = 212.8: * O T HB3 LYS+ 38 - QD LYS+ 38 2.48 +/- 0.41 99.501% * 98.4611% (1.00 10.00 4.63 212.83) = 100.000% kept QB LYS+ 33 - QD LYS+ 38 9.29 +/- 0.86 0.095% * 0.0405% (0.41 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QD LYS+ 65 8.48 +/- 0.89 0.113% * 0.0116% (0.12 1.00 0.02 0.02) = 0.000% T QB LYS+ 106 - HD2 LYS+ 111 11.42 +/- 0.43 0.016% * 0.0449% (0.05 10.00 0.02 0.02) = 0.000% HB ILE 56 - HD2 LYS+ 74 10.22 +/- 0.85 0.033% * 0.0208% (0.21 1.00 0.02 0.02) = 0.000% HB ILE 56 - HD2 LYS+ 111 9.33 +/- 0.47 0.055% * 0.0072% (0.07 1.00 0.02 2.30) = 0.000% T QB LYS+ 33 - HD2 LYS+ 74 14.28 +/- 0.64 0.004% * 0.0888% (0.09 10.00 0.02 0.02) = 0.000% HB3 GLN 30 - QD LYS+ 38 14.73 +/- 0.44 0.004% * 0.0931% (0.95 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HD2 LYS+ 74 11.39 +/- 0.58 0.016% * 0.0204% (0.21 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QD LYS+ 65 9.57 +/- 1.36 0.057% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HD2 LYS+ 74 12.23 +/- 1.03 0.010% * 0.0180% (0.18 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HD2 LYS+ 74 12.64 +/- 1.08 0.010% * 0.0140% (0.14 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HD2 LYS+ 74 12.44 +/- 0.96 0.009% * 0.0131% (0.13 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HD2 LYS+ 74 12.12 +/- 1.32 0.015% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QD LYS+ 38 14.84 +/- 0.88 0.004% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB ILE 56 - QD LYS+ 65 14.19 +/- 0.85 0.005% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HD2 LYS+ 111 12.51 +/- 1.42 0.012% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 38 - QD LYS+ 65 20.99 +/- 1.10 0.000% * 0.1799% (0.18 10.00 0.02 0.02) = 0.000% QB LYS+ 81 - HD2 LYS+ 74 13.82 +/- 0.91 0.005% * 0.0122% (0.12 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QD LYS+ 38 17.54 +/- 0.66 0.001% * 0.0597% (0.61 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 38 - HD2 LYS+ 74 22.52 +/- 0.73 0.000% * 0.2159% (0.22 10.00 0.02 0.02) = 0.000% HB ILE 103 - QD LYS+ 38 15.48 +/- 0.96 0.002% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QD LYS+ 38 17.16 +/- 0.56 0.001% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QD LYS+ 65 17.03 +/- 1.33 0.002% * 0.0170% (0.17 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HD2 LYS+ 111 14.13 +/- 0.94 0.005% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HD2 LYS+ 74 15.66 +/- 1.02 0.002% * 0.0105% (0.11 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD LYS+ 65 15.06 +/- 1.31 0.004% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QD LYS+ 65 15.80 +/- 1.09 0.002% * 0.0074% (0.08 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QD LYS+ 65 17.27 +/- 0.34 0.001% * 0.0109% (0.11 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HD2 LYS+ 74 16.03 +/- 1.01 0.002% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HD2 LYS+ 111 14.08 +/- 0.42 0.004% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% HB ILE 56 - QD LYS+ 38 26.71 +/- 0.45 0.000% * 0.0950% (0.97 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 65 20.70 +/- 1.01 0.000% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QD LYS+ 65 17.22 +/- 0.65 0.001% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD LYS+ 38 25.32 +/- 0.29 0.000% * 0.0557% (0.57 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QD LYS+ 38 26.63 +/- 0.76 0.000% * 0.0637% (0.65 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HD2 LYS+ 74 17.67 +/- 1.45 0.001% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 38 27.83 +/- 0.69 0.000% * 0.0822% (0.84 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HD2 LYS+ 111 15.66 +/- 1.29 0.002% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% HB ILE 103 - HD2 LYS+ 74 18.56 +/- 1.14 0.001% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 38 - HD2 LYS+ 111 30.41 +/- 0.35 0.000% * 0.0741% (0.08 10.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD LYS+ 65 22.99 +/- 0.85 0.000% * 0.0102% (0.10 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HD2 LYS+ 111 19.53 +/- 0.78 0.001% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD LYS+ 38 30.39 +/- 0.88 0.000% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD LYS+ 65 25.42 +/- 0.73 0.000% * 0.0088% (0.09 1.00 0.02 0.02) = 0.000% HB ILE 103 - HD2 LYS+ 111 19.60 +/- 0.68 0.001% * 0.0018% (0.02 1.00 0.02 0.02) = 0.000% HB ILE 103 - QD LYS+ 65 22.68 +/- 0.54 0.000% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD LYS+ 38 31.47 +/- 1.06 0.000% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HD2 LYS+ 111 23.61 +/- 0.80 0.000% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HD2 LYS+ 111 26.73 +/- 0.53 0.000% * 0.0070% (0.07 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HD2 LYS+ 111 24.80 +/- 2.47 0.000% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HD2 LYS+ 111 26.85 +/- 0.53 0.000% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.05 A, kept. Peak 380 (1.32, 1.67, 29.90 ppm): 44 chemical-shift based assignments, quality = 0.983, support = 5.76, residual support = 214.7: * O T HG2 LYS+ 38 - QD LYS+ 38 2.39 +/- 0.14 65.692% * 91.2181% (1.00 10.00 5.75 212.83) = 98.138% kept O T HG2 LYS+ 111 - HD2 LYS+ 111 2.91 +/- 0.07 20.650% * 5.4974% (0.06 10.00 6.21 315.41) = 1.859% kept HB3 ASP- 44 - HD2 LYS+ 74 3.95 +/- 1.17 13.392% * 0.0068% (0.07 1.00 0.02 3.74) = 0.001% T HG2 LYS+ 99 - QD LYS+ 38 7.81 +/- 0.75 0.066% * 0.8941% (0.98 10.00 0.02 0.02) = 0.001% QG2 THR 77 - HD2 LYS+ 74 7.41 +/- 0.90 0.092% * 0.0090% (0.10 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 65 8.35 +/- 0.50 0.036% * 0.0075% (0.08 1.00 0.02 1.67) = 0.000% HB2 LEU 63 - HD2 LYS+ 74 9.08 +/- 0.97 0.028% * 0.0090% (0.10 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HD2 LYS+ 74 9.90 +/- 1.08 0.016% * 0.0113% (0.12 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 38 12.88 +/- 0.30 0.003% * 0.0662% (0.73 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HD2 LYS+ 74 17.08 +/- 0.77 0.001% * 0.1602% (0.18 10.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 38 12.94 +/- 1.16 0.003% * 0.0203% (0.22 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 99 - QD LYS+ 65 19.26 +/- 1.08 0.000% * 0.1633% (0.18 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 99 - HD2 LYS+ 74 20.03 +/- 0.88 0.000% * 0.1961% (0.21 10.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 38 13.00 +/- 0.57 0.003% * 0.0141% (0.15 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 65 20.21 +/- 0.80 0.000% * 0.1334% (0.15 10.00 0.02 0.02) = 0.000% HB2 LEU 31 - HD2 LYS+ 74 14.56 +/- 0.64 0.001% * 0.0145% (0.16 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - QD LYS+ 65 22.09 +/- 1.15 0.000% * 0.1666% (0.18 10.00 0.02 0.02) = 0.000% QB ALA 88 - HD2 LYS+ 74 15.05 +/- 0.91 0.001% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 38 28.22 +/- 0.58 0.000% * 0.7304% (0.80 10.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 65 12.63 +/- 0.78 0.003% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - HD2 LYS+ 74 23.04 +/- 0.65 0.000% * 0.2000% (0.22 10.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 38 18.97 +/- 0.84 0.000% * 0.0409% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 65 13.32 +/- 1.07 0.003% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 38 22.66 +/- 0.66 0.000% * 0.0762% (0.84 1.00 0.02 0.02) = 0.000% HG LEU 98 - HD2 LYS+ 74 13.55 +/- 0.92 0.002% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 38 20.40 +/- 0.40 0.000% * 0.0311% (0.34 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 38 21.41 +/- 0.31 0.000% * 0.0409% (0.45 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 65 16.53 +/- 0.73 0.001% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 38 23.16 +/- 0.40 0.000% * 0.0516% (0.57 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 99 - HD2 LYS+ 111 24.68 +/- 0.52 0.000% * 0.0673% (0.07 10.00 0.02 0.02) = 0.000% QG2 THR 77 - HD2 LYS+ 111 15.16 +/- 0.69 0.001% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 88 - HD2 LYS+ 111 17.02 +/- 0.75 0.001% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HD2 LYS+ 111 15.93 +/- 0.92 0.001% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 65 20.29 +/- 1.21 0.000% * 0.0121% (0.13 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HD2 LYS+ 111 15.75 +/- 0.77 0.001% * 0.0023% (0.03 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 65 20.45 +/- 1.18 0.000% * 0.0094% (0.10 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 65 22.78 +/- 0.65 0.000% * 0.0139% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 124 - HD2 LYS+ 74 19.31 +/- 0.88 0.000% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 65 18.13 +/- 0.91 0.000% * 0.0026% (0.03 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - HD2 LYS+ 111 32.28 +/- 0.43 0.000% * 0.0687% (0.08 10.00 0.02 0.02) = 0.000% QB ALA 124 - HD2 LYS+ 111 19.58 +/- 0.59 0.000% * 0.0015% (0.02 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HD2 LYS+ 111 24.12 +/- 0.70 0.000% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% HG LEU 98 - HD2 LYS+ 111 20.20 +/- 0.49 0.000% * 0.0011% (0.01 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HD2 LYS+ 111 27.13 +/- 0.56 0.000% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 2.52 A violated in 0 structures by 0.00 A, kept. Peak 381 (1.26, 1.67, 29.90 ppm): 40 chemical-shift based assignments, quality = 0.966, support = 5.39, residual support = 211.6: * O T HG3 LYS+ 38 - QD LYS+ 38 2.37 +/- 0.14 66.092% * 91.1914% (1.00 10.00 5.43 212.83) = 96.357% kept O T HG2 LYS+ 74 - HD2 LYS+ 74 2.70 +/- 0.24 33.405% * 6.8213% (0.07 10.00 4.54 178.27) = 3.643% kept T HG3 LYS+ 99 - QD LYS+ 38 8.30 +/- 0.79 0.041% * 0.3423% (0.38 10.00 0.02 0.02) = 0.000% QG2 THR 39 - QD LYS+ 38 7.17 +/- 0.46 0.102% * 0.0818% (0.90 1.00 0.02 23.22) = 0.000% QB ALA 34 - QD LYS+ 38 7.26 +/- 0.28 0.085% * 0.0730% (0.80 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HD2 LYS+ 74 6.66 +/- 1.05 0.183% * 0.0189% (0.21 1.00 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 38 11.21 +/- 1.17 0.008% * 0.0281% (0.31 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 65 13.21 +/- 1.56 0.003% * 0.0568% (0.06 10.00 0.02 0.02) = 0.000% QG2 ILE 56 - HD2 LYS+ 111 9.30 +/- 0.76 0.025% * 0.0065% (0.07 1.00 0.02 2.30) = 0.000% HG13 ILE 19 - HD2 LYS+ 74 10.19 +/- 0.87 0.013% * 0.0113% (0.12 1.00 0.02 9.67) = 0.000% QB ALA 91 - HD2 LYS+ 74 11.25 +/- 0.95 0.006% * 0.0179% (0.20 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - QD LYS+ 65 11.17 +/- 0.59 0.007% * 0.0158% (0.17 1.00 0.02 0.02) = 0.000% QG2 THR 39 - QD LYS+ 65 11.96 +/- 0.95 0.005% * 0.0149% (0.16 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 65 11.90 +/- 1.47 0.006% * 0.0094% (0.10 1.00 0.02 0.02) = 0.000% QB ALA 34 - HD2 LYS+ 74 12.57 +/- 0.57 0.003% * 0.0160% (0.18 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HD2 LYS+ 74 13.55 +/- 0.74 0.002% * 0.0179% (0.20 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 38 22.31 +/- 0.87 0.000% * 0.3111% (0.34 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 38 17.32 +/- 1.21 0.001% * 0.0516% (0.57 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HD2 LYS+ 74 12.90 +/- 0.65 0.003% * 0.0090% (0.10 1.00 0.02 0.02) = 0.000% HG LEU 71 - HD2 LYS+ 74 12.64 +/- 1.36 0.004% * 0.0062% (0.07 1.00 0.02 0.02) = 0.000% QB ALA 34 - QD LYS+ 65 14.36 +/- 0.85 0.001% * 0.0133% (0.15 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD LYS+ 65 18.88 +/- 0.99 0.000% * 0.0625% (0.07 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - QD LYS+ 65 22.38 +/- 1.19 0.000% * 0.1666% (0.18 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HD2 LYS+ 74 19.80 +/- 1.36 0.000% * 0.0751% (0.08 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HD2 LYS+ 74 23.70 +/- 0.85 0.000% * 0.2000% (0.22 10.00 0.02 0.02) = 0.000% QB ALA 91 - HD2 LYS+ 111 14.16 +/- 1.65 0.002% * 0.0062% (0.07 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - QD LYS+ 38 21.21 +/- 0.67 0.000% * 0.0863% (0.95 1.00 0.02 0.02) = 0.000% QG2 THR 23 - QD LYS+ 38 20.09 +/- 0.51 0.000% * 0.0409% (0.45 1.00 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 65 14.39 +/- 1.09 0.001% * 0.0051% (0.06 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HD2 LYS+ 111 19.54 +/- 0.85 0.000% * 0.0234% (0.03 10.00 0.02 0.02) = 0.000% QB ALA 91 - QD LYS+ 38 24.95 +/- 1.10 0.000% * 0.0818% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 91 - QD LYS+ 65 18.98 +/- 0.59 0.000% * 0.0149% (0.16 1.00 0.02 0.02) = 0.000% QG2 THR 23 - QD LYS+ 65 19.18 +/- 1.15 0.000% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HD2 LYS+ 111 24.25 +/- 0.61 0.000% * 0.0258% (0.03 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HD2 LYS+ 111 32.45 +/- 0.62 0.000% * 0.0686% (0.08 10.00 0.02 0.02) = 0.000% QB ALA 34 - HD2 LYS+ 111 21.68 +/- 0.34 0.000% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HD2 LYS+ 111 22.16 +/- 0.36 0.000% * 0.0062% (0.07 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HD2 LYS+ 111 26.96 +/- 0.52 0.000% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HD2 LYS+ 111 26.99 +/- 0.58 0.000% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% HG LEU 71 - HD2 LYS+ 111 25.62 +/- 0.61 0.000% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 382 (1.67, 1.67, 29.90 ppm): 4 diagonal assignments: * QD LYS+ 38 - QD LYS+ 38 (1.00) kept QD LYS+ 65 - QD LYS+ 65 (0.17) kept HD2 LYS+ 74 - HD2 LYS+ 74 (0.07) kept HD2 LYS+ 111 - HD2 LYS+ 111 (0.02) kept Peak 383 (4.27, 4.27, 62.55 ppm): 2 diagonal assignments: * HA THR 39 - HA THR 39 (1.00) kept HA ILE 103 - HA ILE 103 (0.24) kept Peak 384 (3.86, 4.27, 62.55 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 37.0: * O T HB THR 39 - HA THR 39 3.05 +/- 0.01 93.259% * 98.6574% (1.00 10.00 3.00 36.97) = 99.993% kept HB3 SER 37 - HA THR 39 4.78 +/- 0.21 6.637% * 0.0952% (0.97 1.00 0.02 3.57) = 0.007% T HB THR 39 - HA ILE 103 12.89 +/- 0.26 0.017% * 0.3259% (0.33 10.00 0.02 0.02) = 0.000% QB SER 13 - HA THR 39 15.20 +/- 2.37 0.010% * 0.0984% (1.00 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA THR 39 11.52 +/- 0.30 0.033% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HB THR 118 - HA ILE 103 12.02 +/- 0.28 0.025% * 0.0211% (0.21 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HA ILE 103 15.58 +/- 0.44 0.005% * 0.0315% (0.32 1.00 0.02 0.02) = 0.000% HB THR 118 - HA THR 39 17.76 +/- 0.49 0.002% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA ILE 103 16.66 +/- 0.73 0.004% * 0.0315% (0.32 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HA ILE 103 24.41 +/- 0.43 0.000% * 0.1006% (0.10 10.00 0.02 0.02) = 0.000% HB3 SER 82 - HA ILE 103 19.74 +/- 0.84 0.001% * 0.0272% (0.28 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA ILE 103 16.17 +/- 0.59 0.004% * 0.0081% (0.08 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HA THR 39 23.96 +/- 0.48 0.000% * 0.0824% (0.84 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HA THR 39 30.37 +/- 0.38 0.000% * 0.3045% (0.31 10.00 0.02 0.02) = 0.000% HA ILE 89 - HA THR 39 25.21 +/- 0.74 0.000% * 0.0952% (0.97 1.00 0.02 0.02) = 0.000% QB SER 13 - HA ILE 103 23.93 +/- 1.81 0.000% * 0.0325% (0.33 1.00 0.02 0.02) = 0.000% Distance limit 3.19 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 = 37.0: * O T QG2 THR 39 - HA THR 39 2.27 +/- 0.12 97.749% * 97.0314% (0.87 10.00 3.00 36.97) = 99.998% kept QB ALA 34 - HA THR 39 4.60 +/- 0.19 1.485% * 0.0934% (0.84 1.00 0.02 9.84) = 0.001% HG3 LYS+ 38 - HA THR 39 6.76 +/- 0.20 0.146% * 0.1116% (1.00 1.00 0.02 23.22) = 0.000% HG3 LYS+ 99 - HA THR 39 6.54 +/- 1.01 0.292% * 0.0382% (0.34 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA THR 39 7.06 +/- 1.09 0.230% * 0.0311% (0.28 1.00 0.02 0.02) = 0.000% T QG2 THR 39 - HA ILE 103 11.15 +/- 0.38 0.008% * 0.3206% (0.29 10.00 0.02 0.02) = 0.000% QB ALA 34 - HA ILE 103 8.65 +/- 0.33 0.034% * 0.0309% (0.28 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA ILE 103 8.21 +/- 0.12 0.045% * 0.0126% (0.11 1.00 0.02 0.02) = 0.000% T QB ALA 91 - HA ILE 103 17.74 +/- 1.92 0.001% * 0.3206% (0.29 10.00 0.02 0.02) = 0.000% T QG2 THR 23 - HA THR 39 19.84 +/- 0.43 0.000% * 0.5445% (0.49 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA THR 39 13.85 +/- 0.97 0.002% * 0.0589% (0.53 1.00 0.02 0.02) = 0.000% T QB ALA 91 - HA THR 39 23.83 +/- 1.02 0.000% * 0.9703% (0.87 10.00 0.02 0.02) = 0.000% QG2 ILE 56 - HA ILE 103 14.74 +/- 0.85 0.002% * 0.0357% (0.32 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA ILE 103 14.80 +/- 0.89 0.001% * 0.0369% (0.33 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HA THR 39 18.48 +/- 0.80 0.000% * 0.1080% (0.97 1.00 0.02 0.02) = 0.000% T QG2 THR 23 - HA ILE 103 20.32 +/- 0.50 0.000% * 0.1799% (0.16 10.00 0.02 0.02) = 0.000% HG LEU 71 - HA ILE 103 13.04 +/- 0.61 0.003% * 0.0103% (0.09 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA THR 39 19.03 +/- 0.98 0.000% * 0.0345% (0.31 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA ILE 103 19.17 +/- 0.81 0.000% * 0.0194% (0.17 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA ILE 103 17.62 +/- 0.58 0.000% * 0.0114% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 386 (4.27, 3.86, 70.88 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 37.0: * O T HA THR 39 - HB THR 39 3.05 +/- 0.01 99.971% * 98.7925% (1.00 10.00 3.00 36.97) = 100.000% kept T HA ILE 103 - HB THR 39 12.89 +/- 0.26 0.018% * 0.7174% (0.73 10.00 0.02 0.02) = 0.000% HA ASP- 44 - HB THR 39 14.97 +/- 0.28 0.007% * 0.0520% (0.53 1.00 0.02 0.02) = 0.000% HA MET 11 - HB THR 39 19.78 +/- 2.53 0.002% * 0.0481% (0.49 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB THR 39 20.49 +/- 0.78 0.001% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HB THR 39 24.33 +/- 0.48 0.000% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% HB THR 77 - HB THR 39 23.98 +/- 0.29 0.000% * 0.0599% (0.61 1.00 0.02 0.02) = 0.000% HA SER 85 - HB THR 39 25.09 +/- 0.31 0.000% * 0.0599% (0.61 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB THR 39 30.32 +/- 0.52 0.000% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 387 (3.86, 3.86, 70.88 ppm): 1 diagonal assignment: * HB THR 39 - HB THR 39 (1.00) kept Peak 388 (1.26, 3.86, 70.88 ppm): 10 chemical-shift based assignments, quality = 0.863, support = 2.95, residual support = 33.4: * O T QG2 THR 39 - HB THR 39 2.16 +/- 0.02 83.843% * 50.3520% (0.87 10.00 2.96 36.97) = 86.818% kept T QB ALA 34 - HB THR 39 2.98 +/- 0.22 13.220% * 48.4853% (0.84 10.00 2.83 9.84) = 13.181% kept HG LEU 71 - HB THR 39 4.44 +/- 0.99 2.867% * 0.0161% (0.28 1.00 0.02 0.02) = 0.001% T HG3 LYS+ 99 - HB THR 39 8.67 +/- 0.99 0.026% * 0.1980% (0.34 10.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HB THR 39 7.82 +/- 0.34 0.039% * 0.0579% (1.00 1.00 0.02 23.22) = 0.000% HG13 ILE 19 - HB THR 39 11.26 +/- 0.95 0.005% * 0.0305% (0.53 1.00 0.02 0.02) = 0.000% T QG2 THR 23 - HB THR 39 17.39 +/- 0.45 0.000% * 0.2825% (0.49 10.00 0.02 0.02) = 0.000% T QB ALA 91 - HB THR 39 22.53 +/- 0.82 0.000% * 0.5035% (0.87 10.00 0.02 0.02) = 0.000% QG2 ILE 56 - HB THR 39 17.67 +/- 0.80 0.000% * 0.0560% (0.97 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB THR 39 17.01 +/- 0.95 0.000% * 0.0179% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 389 (4.27, 1.26, 21.81 ppm): 27 chemical-shift based assignments, quality = 0.867, support = 3.0, residual support = 37.0: * O T HA THR 39 - QG2 THR 39 2.27 +/- 0.12 97.324% * 96.3159% (0.87 10.00 3.00 36.97) = 99.999% kept HB THR 77 - QB ALA 91 4.85 +/- 1.14 2.396% * 0.0276% (0.25 1.00 0.02 0.02) = 0.001% HA GLU- 79 - QG2 THR 23 7.39 +/- 0.94 0.133% * 0.0536% (0.48 1.00 0.02 0.02) = 0.000% T HA ILE 103 - QG2 THR 39 11.15 +/- 0.38 0.008% * 0.6994% (0.63 10.00 0.02 0.02) = 0.000% HA1 GLY 51 - QB ALA 91 8.89 +/- 1.70 0.055% * 0.0446% (0.40 1.00 0.02 0.02) = 0.000% T HB THR 77 - QG2 THR 23 12.65 +/- 0.80 0.004% * 0.3278% (0.30 10.00 0.02 0.02) = 0.000% HA SER 85 - QB ALA 91 8.67 +/- 0.41 0.034% * 0.0276% (0.25 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QB ALA 91 10.35 +/- 1.95 0.019% * 0.0451% (0.41 1.00 0.02 0.02) = 0.000% HA ASP- 44 - QB ALA 91 10.70 +/- 0.89 0.012% * 0.0239% (0.22 1.00 0.02 0.02) = 0.000% T HA ILE 103 - QB ALA 91 17.74 +/- 1.92 0.001% * 0.3303% (0.30 10.00 0.02 0.02) = 0.000% HA ASP- 44 - QG2 THR 39 12.41 +/- 0.37 0.004% * 0.0507% (0.46 1.00 0.02 0.02) = 0.000% HA ALA 57 - QB ALA 91 12.44 +/- 0.65 0.004% * 0.0348% (0.31 1.00 0.02 0.02) = 0.000% T HA THR 39 - QG2 THR 23 19.84 +/- 0.43 0.000% * 0.5405% (0.49 10.00 0.02 0.02) = 0.000% T HA ILE 103 - QG2 THR 23 20.32 +/- 0.50 0.000% * 0.3925% (0.35 10.00 0.02 0.02) = 0.000% HA SER 85 - QG2 THR 23 14.06 +/- 0.68 0.002% * 0.0328% (0.30 1.00 0.02 0.02) = 0.000% HA ALA 57 - QG2 THR 39 16.28 +/- 0.81 0.001% * 0.0736% (0.66 1.00 0.02 0.02) = 0.000% HA MET 11 - QG2 THR 39 15.72 +/- 1.91 0.001% * 0.0469% (0.42 1.00 0.02 0.02) = 0.000% HA ASP- 44 - QG2 THR 23 14.84 +/- 0.48 0.001% * 0.0284% (0.26 1.00 0.02 0.02) = 0.000% T HA THR 39 - QB ALA 91 23.83 +/- 1.02 0.000% * 0.4548% (0.41 10.00 0.02 0.02) = 0.000% HA GLU- 79 - QG2 THR 39 20.93 +/- 0.54 0.000% * 0.0955% (0.86 1.00 0.02 0.02) = 0.000% HA ALA 57 - QG2 THR 23 18.45 +/- 0.86 0.000% * 0.0413% (0.37 1.00 0.02 0.02) = 0.000% HB THR 77 - QG2 THR 39 20.46 +/- 0.32 0.000% * 0.0584% (0.53 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QG2 THR 23 21.48 +/- 1.07 0.000% * 0.0530% (0.48 1.00 0.02 0.02) = 0.000% HA SER 85 - QG2 THR 39 21.86 +/- 0.35 0.000% * 0.0584% (0.53 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QG2 THR 39 24.85 +/- 0.59 0.000% * 0.0944% (0.85 1.00 0.02 0.02) = 0.000% HA MET 11 - QG2 THR 23 22.37 +/- 3.48 0.000% * 0.0263% (0.24 1.00 0.02 0.02) = 0.000% HA MET 11 - QB ALA 91 31.28 +/- 2.93 0.000% * 0.0221% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 390 (3.86, 1.26, 21.81 ppm): 24 chemical-shift based assignments, quality = 0.867, support = 2.96, residual support = 37.0: * O T HB THR 39 - QG2 THR 39 2.16 +/- 0.02 95.317% * 97.9974% (0.87 10.00 2.96 36.97) = 99.996% kept HB3 SER 37 - QG2 THR 39 3.99 +/- 0.16 2.462% * 0.0946% (0.84 1.00 0.02 3.57) = 0.002% HA ILE 89 - QB ALA 91 5.28 +/- 1.32 1.943% * 0.0447% (0.40 1.00 0.02 7.87) = 0.001% HB3 SER 82 - QG2 THR 23 7.73 +/- 0.76 0.055% * 0.0459% (0.41 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - QB ALA 91 7.48 +/- 1.54 0.168% * 0.0143% (0.13 1.00 0.02 0.02) = 0.000% QB SER 13 - QG2 THR 39 10.82 +/- 1.85 0.011% * 0.0978% (0.87 1.00 0.02 0.02) = 0.000% HA GLN 30 - QG2 THR 39 8.39 +/- 0.32 0.028% * 0.0244% (0.22 1.00 0.02 0.02) = 0.000% T HB THR 39 - QG2 THR 23 17.39 +/- 0.45 0.000% * 0.5499% (0.49 10.00 0.02 0.02) = 0.000% HB3 SER 82 - QB ALA 91 12.26 +/- 0.62 0.003% * 0.0387% (0.34 1.00 0.02 0.02) = 0.000% HA GLN 30 - QG2 THR 23 10.52 +/- 0.39 0.007% * 0.0137% (0.12 1.00 0.02 0.02) = 0.000% HB THR 118 - QG2 THR 39 14.31 +/- 0.55 0.001% * 0.0634% (0.56 1.00 0.02 0.02) = 0.000% T HB THR 39 - QB ALA 91 22.53 +/- 0.82 0.000% * 0.4628% (0.41 10.00 0.02 0.02) = 0.000% HA ILE 89 - QG2 THR 23 15.98 +/- 0.78 0.001% * 0.0531% (0.47 1.00 0.02 0.02) = 0.000% QB SER 13 - QG2 THR 23 17.05 +/- 1.50 0.000% * 0.0549% (0.49 1.00 0.02 0.02) = 0.000% HB THR 118 - QB ALA 91 15.84 +/- 1.55 0.001% * 0.0299% (0.26 1.00 0.02 0.02) = 0.000% HB3 SER 37 - QG2 THR 23 17.86 +/- 0.59 0.000% * 0.0531% (0.47 1.00 0.02 0.02) = 0.000% HB3 SER 82 - QG2 THR 39 19.17 +/- 0.48 0.000% * 0.0819% (0.72 1.00 0.02 0.02) = 0.000% HA ILE 89 - QG2 THR 39 20.35 +/- 0.72 0.000% * 0.0946% (0.84 1.00 0.02 0.02) = 0.000% QB SER 13 - QB ALA 91 24.33 +/- 1.19 0.000% * 0.0462% (0.41 1.00 0.02 0.02) = 0.000% HB THR 118 - QG2 THR 23 23.36 +/- 0.51 0.000% * 0.0356% (0.31 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - QG2 THR 23 20.98 +/- 1.12 0.000% * 0.0170% (0.15 1.00 0.02 0.02) = 0.000% HB3 SER 37 - QB ALA 91 24.75 +/- 0.79 0.000% * 0.0447% (0.40 1.00 0.02 0.02) = 0.000% HA GLN 30 - QB ALA 91 19.72 +/- 0.35 0.000% * 0.0115% (0.10 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - QG2 THR 39 23.95 +/- 0.47 0.000% * 0.0302% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 3.28 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 = 5.13, residual support = 99.3: * O T HB2 LEU 40 - HA LEU 40 2.69 +/- 0.24 95.679% * 97.9662% (1.00 10.00 5.13 99.34) = 99.998% kept HB3 GLU- 14 - HA GLU- 15 5.04 +/- 0.72 3.861% * 0.0386% (0.39 1.00 0.02 1.72) = 0.002% T HB2 LEU 40 - HA ASN 35 9.28 +/- 0.30 0.064% * 0.3673% (0.37 10.00 0.02 0.02) = 0.000% T HB2 LEU 67 - HA GLU- 15 9.21 +/- 1.76 0.174% * 0.1222% (0.12 10.00 0.02 0.02) = 0.000% T HB2 LEU 40 - HA GLU- 15 13.02 +/- 1.42 0.013% * 0.7922% (0.81 10.00 0.02 0.02) = 0.000% T HB2 LEU 67 - HA LEU 40 10.20 +/- 1.72 0.059% * 0.1512% (0.15 10.00 0.02 0.02) = 0.000% HB VAL 18 - HA GLU- 15 8.90 +/- 0.34 0.085% * 0.0270% (0.28 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HA LEU 40 11.68 +/- 0.27 0.017% * 0.0784% (0.80 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HA GLU- 15 13.30 +/- 1.81 0.028% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HB VAL 18 - HA LEU 40 14.70 +/- 1.57 0.006% * 0.0334% (0.34 1.00 0.02 0.02) = 0.000% T HB2 LEU 67 - HA ASN 35 15.83 +/- 0.87 0.003% * 0.0567% (0.06 10.00 0.02 0.02) = 0.000% HB3 MET 96 - HA ASN 35 14.95 +/- 0.33 0.004% * 0.0294% (0.30 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HA LEU 40 17.61 +/- 1.79 0.002% * 0.0477% (0.49 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HA GLU- 15 18.51 +/- 1.04 0.001% * 0.0634% (0.65 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HA ASN 35 18.24 +/- 2.20 0.001% * 0.0179% (0.18 1.00 0.02 0.02) = 0.000% HB VAL 18 - HA ASN 35 18.52 +/- 1.34 0.001% * 0.0125% (0.13 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA GLU- 15 24.09 +/- 1.03 0.000% * 0.0481% (0.49 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HA LEU 40 24.01 +/- 3.28 0.000% * 0.0302% (0.31 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA LEU 40 26.76 +/- 0.79 0.000% * 0.0594% (0.61 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HA ASN 35 24.52 +/- 4.12 0.000% * 0.0113% (0.12 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA ASN 35 31.53 +/- 0.92 0.000% * 0.0223% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 394 (1.48, 4.40, 56.43 ppm): 30 chemical-shift based assignments, quality = 0.913, support = 5.29, residual support = 99.3: * O T HB3 LEU 40 - HA LEU 40 2.75 +/- 0.33 69.432% * 70.6117% (1.00 10.00 5.40 99.34) = 86.048% kept O T HG LEU 40 - HA LEU 40 3.22 +/- 0.45 29.994% * 26.5014% (0.38 10.00 4.58 99.34) = 13.951% kept T HB3 LEU 40 - HA ASN 35 9.30 +/- 0.39 0.050% * 0.2647% (0.37 10.00 0.02 0.02) = 0.000% T HB3 LEU 40 - HA GLU- 15 12.86 +/- 1.93 0.016% * 0.5710% (0.81 10.00 0.02 0.02) = 0.000% HG LEU 67 - HA GLU- 15 9.92 +/- 3.26 0.305% * 0.0278% (0.39 1.00 0.02 0.02) = 0.000% T HG LEU 40 - HA ASN 35 9.96 +/- 0.80 0.030% * 0.0994% (0.14 10.00 0.02 0.02) = 0.000% HG LEU 67 - HA LEU 40 10.50 +/- 1.86 0.050% * 0.0344% (0.49 1.00 0.02 0.02) = 0.000% T HG LEU 115 - HA LEU 40 18.46 +/- 1.03 0.001% * 0.6518% (0.92 10.00 0.02 0.02) = 0.000% QB ALA 120 - HA LEU 40 13.17 +/- 0.56 0.008% * 0.0652% (0.92 1.00 0.02 0.02) = 0.000% T HB3 LEU 115 - HA LEU 40 16.72 +/- 0.62 0.002% * 0.2650% (0.38 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA GLU- 15 10.34 +/- 1.51 0.030% * 0.0127% (0.18 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA GLU- 15 12.09 +/- 1.11 0.013% * 0.0300% (0.43 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA GLU- 15 11.20 +/- 0.83 0.022% * 0.0159% (0.22 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA LEU 40 12.19 +/- 2.08 0.020% * 0.0124% (0.18 1.00 0.02 0.02) = 0.000% HG LEU 40 - HA GLU- 15 13.95 +/- 1.51 0.006% * 0.0214% (0.30 1.00 0.02 0.02) = 0.000% T HB3 LEU 115 - HA GLU- 15 19.83 +/- 0.91 0.001% * 0.2143% (0.30 10.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LEU 40 14.62 +/- 0.29 0.004% * 0.0196% (0.28 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LEU 40 16.24 +/- 0.58 0.002% * 0.0372% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 120 - HA GLU- 15 18.12 +/- 0.83 0.001% * 0.0527% (0.75 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA ASN 35 13.39 +/- 0.21 0.006% * 0.0074% (0.10 1.00 0.02 0.02) = 0.000% T HG LEU 115 - HA ASN 35 24.74 +/- 1.09 0.000% * 0.2444% (0.35 10.00 0.02 0.02) = 0.000% HG LEU 67 - HA ASN 35 16.11 +/- 1.04 0.002% * 0.0129% (0.18 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA LEU 40 16.80 +/- 0.88 0.002% * 0.0157% (0.22 1.00 0.02 0.02) = 0.000% T HB3 LEU 115 - HA ASN 35 22.78 +/- 0.68 0.000% * 0.0994% (0.14 10.00 0.02 0.02) = 0.000% HG LEU 115 - HA GLU- 15 21.20 +/- 1.20 0.000% * 0.0527% (0.75 1.00 0.02 0.02) = 0.000% QB ALA 120 - HA ASN 35 18.94 +/- 0.58 0.001% * 0.0244% (0.35 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA ASN 35 19.04 +/- 0.55 0.001% * 0.0139% (0.20 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA GLU- 15 20.51 +/- 2.10 0.001% * 0.0100% (0.14 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA ASN 35 18.84 +/- 2.00 0.001% * 0.0046% (0.07 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA ASN 35 21.95 +/- 0.93 0.000% * 0.0059% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 395 (4.40, 1.94, 42.31 ppm): 22 chemical-shift based assignments, quality = 1.0, support = 5.13, residual support = 99.3: * O T HA LEU 40 - HB2 LEU 40 2.69 +/- 0.24 94.044% * 98.0349% (1.00 10.00 5.13 99.34) = 99.998% kept HA LYS+ 99 - HB2 LEU 40 4.81 +/- 0.56 4.584% * 0.0244% (0.25 1.00 0.02 13.15) = 0.001% T HA ASN 35 - HB2 LEU 40 9.28 +/- 0.30 0.063% * 0.3679% (0.38 10.00 0.02 0.02) = 0.000% T HA GLU- 15 - HB2 LEU 67 9.21 +/- 1.76 0.169% * 0.0855% (0.09 10.00 0.02 0.02) = 0.000% T HA GLU- 15 - HB2 LEU 40 13.02 +/- 1.42 0.012% * 0.9274% (0.95 10.00 0.02 0.02) = 0.000% T HA LEU 40 - HB2 LEU 67 10.20 +/- 1.72 0.059% * 0.0904% (0.09 10.00 0.02 0.02) = 0.000% HA LEU 123 - HB2 LEU 40 8.88 +/- 0.75 0.082% * 0.0516% (0.53 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB2 LEU 67 8.39 +/- 2.42 0.425% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB2 LEU 67 7.43 +/- 1.35 0.473% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HA SER 37 - HB2 LEU 40 10.58 +/- 0.09 0.028% * 0.0368% (0.38 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB2 LEU 40 13.60 +/- 1.11 0.008% * 0.0368% (0.38 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB2 LEU 40 17.85 +/- 0.83 0.001% * 0.0946% (0.97 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB2 LEU 67 12.15 +/- 0.73 0.013% * 0.0087% (0.09 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 LEU 40 18.57 +/- 1.37 0.001% * 0.0927% (0.95 1.00 0.02 0.02) = 0.000% T HA ASN 35 - HB2 LEU 67 15.83 +/- 0.87 0.003% * 0.0339% (0.03 10.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB2 LEU 67 12.34 +/- 2.02 0.020% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB2 LEU 40 19.01 +/- 1.06 0.001% * 0.0403% (0.41 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 LEU 67 14.96 +/- 1.85 0.005% * 0.0085% (0.09 1.00 0.02 0.02) = 0.000% HA THR 46 - HB2 LEU 40 20.08 +/- 0.68 0.001% * 0.0440% (0.45 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB2 LEU 67 15.22 +/- 1.18 0.004% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% HA SER 37 - HB2 LEU 67 15.42 +/- 0.67 0.003% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HA THR 46 - HB2 LEU 67 17.92 +/- 1.24 0.001% * 0.0041% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.61 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 = 0.999, support = 4.24, residual support = 99.2: * O T HB3 LEU 40 - HB2 LEU 40 1.75 +/- 0.00 83.334% * 97.8679% (1.00 10.00 4.25 99.34) = 99.887% kept O HG LEU 67 - HB2 LEU 67 2.65 +/- 0.22 7.922% * 1.1218% (0.04 1.00 5.11 59.74) = 0.109% O HG LEU 40 - HB2 LEU 40 2.61 +/- 0.21 8.645% * 0.0367% (0.38 1.00 0.02 99.34) = 0.004% T HB3 LEU 40 - HB2 LEU 67 7.88 +/- 1.92 0.028% * 0.0902% (0.09 10.00 0.02 0.02) = 0.000% HG LEU 67 - HB2 LEU 40 8.29 +/- 2.17 0.025% * 0.0476% (0.49 1.00 0.02 0.02) = 0.000% T HG LEU 40 - HB2 LEU 67 8.37 +/- 2.24 0.022% * 0.0339% (0.03 10.00 0.02 0.02) = 0.000% QB ALA 120 - HB2 LEU 40 11.67 +/- 0.56 0.001% * 0.0903% (0.92 1.00 0.02 0.02) = 0.000% T HB3 LEU 115 - HB2 LEU 40 15.63 +/- 0.72 0.000% * 0.3673% (0.38 10.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB2 LEU 40 11.10 +/- 2.19 0.003% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% T HG LEU 115 - HB2 LEU 67 14.26 +/- 1.76 0.000% * 0.0833% (0.09 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB2 LEU 67 7.77 +/- 0.83 0.014% * 0.0020% (0.02 1.00 0.02 0.02) = 0.000% QB ALA 120 - HB2 LEU 67 10.78 +/- 1.71 0.002% * 0.0083% (0.09 1.00 0.02 0.02) = 0.000% T HB3 LEU 115 - HB2 LEU 67 13.22 +/- 1.52 0.001% * 0.0339% (0.03 10.00 0.02 0.02) = 0.000% HG LEU 115 - HB2 LEU 40 17.18 +/- 1.20 0.000% * 0.0903% (0.92 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HB2 LEU 40 15.89 +/- 0.91 0.000% * 0.0515% (0.53 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB2 LEU 40 14.81 +/- 1.05 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LEU 40 15.30 +/- 0.47 0.000% * 0.0272% (0.28 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB2 LEU 67 12.19 +/- 2.63 0.002% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HB2 LEU 67 12.93 +/- 1.28 0.001% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LEU 67 15.40 +/- 0.83 0.000% * 0.0025% (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 = 1.0, support = 5.4, residual support = 99.3: * O T HA LEU 40 - HB3 LEU 40 2.75 +/- 0.33 88.128% * 97.9684% (1.00 10.00 5.40 99.34) = 99.997% kept HA LYS+ 99 - HB3 LEU 40 4.77 +/- 1.23 7.692% * 0.0244% (0.25 1.00 0.02 13.15) = 0.002% T HA ASN 35 - HB3 LEU 40 9.30 +/- 0.39 0.068% * 0.3677% (0.38 10.00 0.02 0.02) = 0.000% T HA GLU- 15 - HB3 LEU 40 12.86 +/- 1.93 0.022% * 0.9267% (0.95 10.00 0.02 0.02) = 0.000% HA ILE 56 - HB3 LEU 115 5.12 +/- 0.92 3.737% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB3 LEU 40 9.13 +/- 0.72 0.105% * 0.0515% (0.53 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB3 LEU 115 8.28 +/- 0.70 0.162% * 0.0111% (0.11 1.00 0.02 0.02) = 0.000% HA SER 37 - HB3 LEU 40 10.83 +/- 0.16 0.029% * 0.0368% (0.38 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB3 LEU 40 13.31 +/- 1.49 0.014% * 0.0368% (0.38 1.00 0.02 0.02) = 0.000% T HA LEU 40 - HB3 LEU 115 16.72 +/- 0.62 0.002% * 0.1149% (0.12 10.00 0.02 0.02) = 0.000% HA PRO 58 - HB3 LEU 40 17.51 +/- 1.11 0.002% * 0.0945% (0.97 1.00 0.02 0.02) = 0.000% HA SER 13 - HB3 LEU 40 18.59 +/- 1.83 0.002% * 0.0927% (0.95 1.00 0.02 0.02) = 0.000% HA THR 46 - HB3 LEU 115 11.68 +/- 0.69 0.019% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% T HA GLU- 15 - HB3 LEU 115 19.83 +/- 0.91 0.001% * 0.1087% (0.11 10.00 0.02 0.02) = 0.000% HA LEU 123 - HB3 LEU 115 13.20 +/- 0.61 0.009% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB3 LEU 40 18.59 +/- 1.03 0.001% * 0.0403% (0.41 1.00 0.02 0.02) = 0.000% HA THR 46 - HB3 LEU 40 19.55 +/- 0.72 0.001% * 0.0439% (0.45 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB3 LEU 115 15.32 +/- 1.09 0.004% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% T HA ASN 35 - HB3 LEU 115 22.78 +/- 0.68 0.000% * 0.0431% (0.04 10.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB3 LEU 115 17.17 +/- 0.52 0.002% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% HA SER 13 - HB3 LEU 115 26.21 +/- 0.69 0.000% * 0.0109% (0.11 1.00 0.02 0.02) = 0.000% HA SER 37 - HB3 LEU 115 25.42 +/- 0.60 0.000% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 399 (1.94, 1.48, 42.31 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 4.25, residual support = 99.3: * O T HB2 LEU 40 - HB3 LEU 40 1.75 +/- 0.00 99.961% * 99.4293% (1.00 10.00 4.25 99.34) = 100.000% kept T HB2 LEU 67 - HB3 LEU 40 7.88 +/- 1.92 0.033% * 0.1534% (0.15 10.00 0.02 0.02) = 0.000% HB3 MET 96 - HB3 LEU 40 12.02 +/- 0.36 0.001% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% T HB2 LEU 40 - HB3 LEU 115 15.63 +/- 0.72 0.000% * 0.1167% (0.12 10.00 0.02 0.02) = 0.000% HB VAL 18 - HB3 LEU 40 13.19 +/- 1.35 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HB3 LEU 115 11.36 +/- 0.55 0.001% * 0.0093% (0.09 1.00 0.02 0.02) = 0.000% T HB2 LEU 67 - HB3 LEU 115 13.22 +/- 1.52 0.001% * 0.0180% (0.02 10.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HB3 LEU 40 16.73 +/- 2.08 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HB3 LEU 115 12.70 +/- 0.82 0.001% * 0.0071% (0.07 1.00 0.02 0.02) = 0.000% HB VAL 18 - HB3 LEU 115 13.17 +/- 1.42 0.001% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HB3 LEU 40 22.96 +/- 3.22 0.000% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HB3 LEU 40 25.35 +/- 1.02 0.000% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HB3 LEU 115 23.85 +/- 1.51 0.000% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HB3 LEU 115 31.06 +/- 2.72 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 = 70.2: * O T HB VAL 41 - HA VAL 41 2.91 +/- 0.17 99.141% * 99.0830% (0.69 10.00 4.00 70.19) = 99.999% kept QB LYS+ 33 - HA VAL 41 6.92 +/- 0.51 0.601% * 0.0445% (0.31 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA VAL 41 9.10 +/- 0.44 0.116% * 0.1205% (0.84 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA VAL 41 11.26 +/- 0.21 0.031% * 0.0702% (0.49 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA VAL 41 11.51 +/- 0.38 0.028% * 0.0593% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA VAL 41 12.86 +/- 1.47 0.019% * 0.0759% (0.53 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HA VAL 41 12.31 +/- 0.42 0.018% * 0.0702% (0.49 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA VAL 41 11.05 +/- 0.51 0.036% * 0.0253% (0.18 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA VAL 41 15.12 +/- 0.82 0.006% * 0.1430% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HA VAL 41 22.56 +/- 0.90 0.000% * 0.1430% (0.99 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA VAL 41 19.20 +/- 0.50 0.001% * 0.0360% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA VAL 41 19.38 +/- 0.26 0.001% * 0.0285% (0.20 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA VAL 41 23.81 +/- 1.18 0.000% * 0.0647% (0.45 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA VAL 41 23.02 +/- 0.73 0.000% * 0.0360% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.12 A, kept. Peak 403 (0.76, 4.88, 60.22 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 70.2: * O T QG1 VAL 41 - HA VAL 41 2.74 +/- 0.14 93.379% * 98.7361% (1.00 10.00 4.00 70.19) = 99.994% kept QG1 VAL 43 - HA VAL 41 4.61 +/- 0.17 4.216% * 0.0934% (0.95 1.00 0.02 1.84) = 0.004% QD2 LEU 73 - HA VAL 41 5.49 +/- 0.45 1.840% * 0.0443% (0.45 1.00 0.02 0.02) = 0.001% T QG2 VAL 18 - HA VAL 41 10.50 +/- 0.40 0.031% * 0.7546% (0.76 10.00 0.02 0.02) = 0.000% HG LEU 31 - HA VAL 41 7.12 +/- 0.63 0.376% * 0.0599% (0.61 1.00 0.02 0.02) = 0.000% T QD2 LEU 104 - HA VAL 41 8.64 +/- 0.25 0.098% * 0.1954% (0.20 10.00 0.02 0.02) = 0.000% QD1 ILE 19 - HA VAL 41 9.76 +/- 0.34 0.049% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HA VAL 41 13.80 +/- 0.38 0.006% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HA VAL 41 14.61 +/- 0.62 0.004% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.70 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 = 3.98, residual support = 70.2: * O T QG2 VAL 41 - HA VAL 41 2.13 +/- 0.20 99.181% * 99.7508% (1.00 10.00 3.98 70.19) = 99.999% kept QD2 LEU 98 - HA VAL 41 4.87 +/- 0.36 0.794% * 0.0944% (0.95 1.00 0.02 30.66) = 0.001% QD2 LEU 63 - HA VAL 41 8.88 +/- 0.91 0.022% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - HA VAL 41 13.17 +/- 0.98 0.002% * 0.0944% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 405 (4.88, 1.84, 34.57 ppm): 3 chemical-shift based assignments, quality = 0.687, support = 4.0, residual support = 70.2: * O T HA VAL 41 - HB VAL 41 2.91 +/- 0.17 99.947% * 99.8595% (0.69 10.00 4.00 70.19) = 100.000% kept HA HIS 122 - HB VAL 41 11.02 +/- 0.84 0.041% * 0.0800% (0.55 1.00 0.02 0.02) = 0.000% HA PHE 45 - HB VAL 41 13.26 +/- 0.39 0.012% * 0.0606% (0.42 1.00 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 406 (1.84, 1.84, 34.57 ppm): 1 diagonal assignment: * HB VAL 41 - HB VAL 41 (0.47) kept Peak 407 (0.76, 1.84, 34.57 ppm): 9 chemical-shift based assignments, quality = 0.687, support = 3.62, residual support = 70.2: * O T QG1 VAL 41 - HB VAL 41 2.13 +/- 0.01 97.330% * 98.7361% (0.69 10.00 3.62 70.19) = 99.997% kept QG1 VAL 43 - HB VAL 41 4.03 +/- 0.33 2.402% * 0.0934% (0.65 1.00 0.02 1.84) = 0.002% T QD2 LEU 104 - HB VAL 41 7.26 +/- 0.56 0.070% * 0.1954% (0.14 10.00 0.02 0.02) = 0.000% HG LEU 31 - HB VAL 41 7.03 +/- 0.75 0.102% * 0.0599% (0.42 1.00 0.02 0.02) = 0.000% QD2 LEU 73 - HB VAL 41 7.26 +/- 0.83 0.088% * 0.0443% (0.31 1.00 0.02 0.02) = 0.000% T QG2 VAL 18 - HB VAL 41 12.22 +/- 0.38 0.003% * 0.7546% (0.52 10.00 0.02 0.02) = 0.000% QD1 ILE 19 - HB VAL 41 11.58 +/- 0.52 0.004% * 0.0305% (0.21 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HB VAL 41 14.41 +/- 0.48 0.001% * 0.0639% (0.44 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HB VAL 41 14.93 +/- 0.65 0.001% * 0.0220% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 408 (0.55, 1.84, 34.57 ppm): 4 chemical-shift based assignments, quality = 0.686, support = 3.64, residual support = 68.9: * O T QG2 VAL 41 - HB VAL 41 2.11 +/- 0.01 71.348% * 92.2561% (0.69 10.00 3.71 70.19) = 96.799% kept QD2 LEU 98 - HB VAL 41 2.62 +/- 0.60 28.642% * 7.6007% (0.65 1.00 1.74 30.66) = 3.201% kept QD2 LEU 63 - HB VAL 41 9.86 +/- 0.88 0.008% * 0.0560% (0.42 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - HB VAL 41 13.29 +/- 1.01 0.001% * 0.0873% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 409 (4.88, 0.55, 21.65 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.98, residual support = 70.2: * O T HA VAL 41 - QG2 VAL 41 2.13 +/- 0.20 99.983% * 99.8595% (1.00 10.00 3.98 70.19) = 100.000% kept HA HIS 122 - QG2 VAL 41 10.63 +/- 0.62 0.009% * 0.0800% (0.80 1.00 0.02 0.02) = 0.000% HA PHE 45 - QG2 VAL 41 10.60 +/- 0.32 0.009% * 0.0606% (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 410 (1.84, 0.55, 21.65 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 3.71, residual support = 70.2: * O T HB VAL 41 - QG2 VAL 41 2.11 +/- 0.01 99.447% * 99.0830% (0.69 10.00 3.71 70.19) = 100.000% kept HG12 ILE 103 - QG2 VAL 41 6.62 +/- 0.68 0.142% * 0.1205% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QG2 VAL 41 5.61 +/- 0.68 0.356% * 0.0445% (0.31 1.00 0.02 0.02) = 0.000% HB ILE 103 - QG2 VAL 41 8.66 +/- 0.52 0.023% * 0.0702% (0.49 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QG2 VAL 41 9.09 +/- 0.55 0.017% * 0.0253% (0.18 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QG2 VAL 41 10.49 +/- 0.52 0.007% * 0.0593% (0.41 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QG2 VAL 41 12.12 +/- 0.31 0.003% * 0.0702% (0.49 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QG2 VAL 41 12.87 +/- 1.20 0.002% * 0.0759% (0.53 1.00 0.02 0.02) = 0.000% HG LEU 123 - QG2 VAL 41 14.61 +/- 0.64 0.001% * 0.1430% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QG2 VAL 41 19.13 +/- 0.82 0.000% * 0.1430% (0.99 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QG2 VAL 41 14.98 +/- 0.29 0.001% * 0.0285% (0.20 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QG2 VAL 41 16.27 +/- 0.60 0.000% * 0.0360% (0.25 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QG2 VAL 41 18.24 +/- 0.80 0.000% * 0.0360% (0.25 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG2 VAL 41 20.49 +/- 0.95 0.000% * 0.0647% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.00 A, kept. Peak 411 (0.76, 0.55, 21.65 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.77, residual support = 70.2: * O T QG1 VAL 41 - QG2 VAL 41 2.05 +/- 0.03 87.119% * 98.7361% (1.00 10.00 3.78 70.19) = 99.987% kept QG1 VAL 43 - QG2 VAL 41 3.05 +/- 0.36 10.390% * 0.0934% (0.95 1.00 0.02 1.84) = 0.011% HG LEU 31 - QG2 VAL 41 4.31 +/- 0.51 1.876% * 0.0599% (0.61 1.00 0.02 0.02) = 0.001% QD2 LEU 73 - QG2 VAL 41 5.02 +/- 0.57 0.546% * 0.0443% (0.45 1.00 0.02 0.02) = 0.000% T QD2 LEU 104 - QG2 VAL 41 7.57 +/- 0.42 0.037% * 0.1954% (0.20 10.00 0.02 0.02) = 0.000% T QG2 VAL 18 - QG2 VAL 41 9.73 +/- 0.32 0.008% * 0.7546% (0.76 10.00 0.02 0.02) = 0.000% QD1 ILE 19 - QG2 VAL 41 8.36 +/- 0.44 0.020% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% QG2 THR 46 - QG2 VAL 41 11.50 +/- 0.28 0.003% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - QG2 VAL 41 12.94 +/- 0.59 0.001% * 0.0220% (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 = 85.5: * O T HB VAL 42 - HA VAL 42 2.99 +/- 0.06 93.770% * 97.8517% (0.87 10.00 4.20 85.55) = 99.993% kept QB LEU 98 - HA VAL 42 5.03 +/- 0.44 4.834% * 0.0862% (0.76 1.00 0.02 0.82) = 0.005% T HB2 LYS+ 112 - HA PHE 55 6.90 +/- 0.63 0.745% * 0.1824% (0.16 10.00 0.02 0.69) = 0.001% HG3 LYS+ 106 - HA VAL 42 8.26 +/- 0.70 0.255% * 0.0639% (0.57 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA VAL 42 8.67 +/- 0.40 0.166% * 0.0903% (0.80 1.00 0.02 2.31) = 0.000% HD3 LYS+ 121 - HA VAL 42 10.86 +/- 2.52 0.123% * 0.0506% (0.45 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HA VAL 42 11.72 +/- 0.40 0.026% * 0.1041% (0.92 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA VAL 42 12.67 +/- 0.78 0.017% * 0.0862% (0.76 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA VAL 42 11.71 +/- 0.32 0.026% * 0.0549% (0.49 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 112 - HA VAL 42 18.62 +/- 0.45 0.002% * 0.7749% (0.69 10.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA VAL 42 15.26 +/- 0.54 0.005% * 0.0979% (0.87 1.00 0.02 0.02) = 0.000% T HB VAL 42 - HA PHE 55 18.46 +/- 1.07 0.002% * 0.2303% (0.20 10.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA VAL 42 14.27 +/- 0.45 0.008% * 0.0348% (0.31 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA PHE 55 14.73 +/- 1.79 0.008% * 0.0230% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA VAL 42 19.46 +/- 1.21 0.001% * 0.1089% (0.97 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA PHE 55 15.92 +/- 1.46 0.005% * 0.0129% (0.11 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA PHE 55 19.76 +/- 1.26 0.001% * 0.0213% (0.19 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA PHE 55 18.19 +/- 0.96 0.002% * 0.0119% (0.11 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA PHE 55 19.28 +/- 0.77 0.001% * 0.0150% (0.13 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA PHE 55 21.44 +/- 0.82 0.001% * 0.0203% (0.18 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA PHE 55 25.51 +/- 1.53 0.000% * 0.0256% (0.23 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA PHE 55 21.08 +/- 1.51 0.001% * 0.0082% (0.07 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HA PHE 55 27.71 +/- 1.21 0.000% * 0.0245% (0.22 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA PHE 55 29.30 +/- 0.90 0.000% * 0.0203% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 415 (0.37, 4.44, 60.39 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 4.0, residual support = 85.5: * O T QG1 VAL 42 - HA VAL 42 2.51 +/- 0.17 98.715% * 98.1799% (0.97 10.00 4.00 85.55) = 100.000% kept HG2 LYS+ 112 - HA PHE 55 6.07 +/- 1.33 1.175% * 0.0164% (0.16 1.00 0.02 0.69) = 0.000% T QB ALA 64 - HA VAL 42 8.43 +/- 0.46 0.079% * 0.2013% (0.20 10.00 0.02 0.02) = 0.000% T QB ALA 47 - HA PHE 55 11.00 +/- 0.79 0.017% * 0.2389% (0.23 10.00 0.02 0.02) = 0.000% T QB ALA 47 - HA VAL 42 14.75 +/- 0.19 0.003% * 1.0151% (1.00 10.00 0.02 0.02) = 0.000% T QG1 VAL 42 - HA PHE 55 13.64 +/- 0.86 0.004% * 0.2311% (0.23 10.00 0.02 0.02) = 0.000% T QB ALA 64 - HA PHE 55 12.91 +/- 0.79 0.006% * 0.0474% (0.05 10.00 0.02 0.02) = 0.000% HG2 LYS+ 112 - HA VAL 42 16.90 +/- 0.72 0.001% * 0.0699% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 416 (0.15, 4.44, 60.39 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 4.0, residual support = 85.5: * O T QG2 VAL 42 - HA VAL 42 2.28 +/- 0.25 99.910% * 99.6660% (0.80 10.00 4.00 85.55) = 100.000% kept QG2 VAL 75 - HA VAL 42 7.72 +/- 0.38 0.087% * 0.0805% (0.65 1.00 0.02 0.02) = 0.000% T QG2 VAL 42 - HA PHE 55 15.25 +/- 0.80 0.002% * 0.2346% (0.19 10.00 0.02 0.02) = 0.000% QG2 VAL 75 - HA PHE 55 15.58 +/- 0.94 0.001% * 0.0189% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 417 (4.44, 1.39, 32.90 ppm): 14 chemical-shift based assignments, quality = 0.867, support = 4.2, residual support = 85.5: * O T HA VAL 42 - HB VAL 42 2.99 +/- 0.06 98.464% * 97.9628% (0.87 10.00 4.20 85.55) = 99.997% kept T HA PHE 55 - HB2 LYS+ 112 6.90 +/- 0.63 0.782% * 0.3914% (0.35 10.00 0.02 0.69) = 0.003% HA ALA 110 - HB2 LYS+ 112 6.93 +/- 0.30 0.658% * 0.0192% (0.17 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB VAL 42 10.43 +/- 0.52 0.057% * 0.0594% (0.53 1.00 0.02 0.02) = 0.000% T HA VAL 42 - HB2 LYS+ 112 18.62 +/- 0.45 0.002% * 0.6913% (0.61 10.00 0.02 0.02) = 0.000% T HA PHE 55 - HB VAL 42 18.46 +/- 1.07 0.002% * 0.5546% (0.49 10.00 0.02 0.02) = 0.000% HA SER 37 - HB VAL 42 13.94 +/- 0.32 0.010% * 0.0594% (0.53 1.00 0.02 0.02) = 0.000% HA THR 46 - HB VAL 42 13.88 +/- 0.37 0.010% * 0.0515% (0.46 1.00 0.02 0.02) = 0.000% HA THR 46 - HB2 LYS+ 112 14.85 +/- 0.61 0.007% * 0.0364% (0.32 1.00 0.02 0.02) = 0.000% HA ALA 110 - HB VAL 42 14.90 +/- 0.43 0.007% * 0.0272% (0.24 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB2 LYS+ 112 20.30 +/- 1.03 0.001% * 0.0419% (0.37 1.00 0.02 0.02) = 0.000% HA GLN 90 - HB VAL 42 19.98 +/- 0.66 0.001% * 0.0368% (0.33 1.00 0.02 0.02) = 0.000% HA GLN 90 - HB2 LYS+ 112 21.61 +/- 0.74 0.001% * 0.0259% (0.23 1.00 0.02 0.02) = 0.000% HA SER 37 - HB2 LYS+ 112 32.21 +/- 0.55 0.000% * 0.0419% (0.37 1.00 0.02 0.02) = 0.000% Distance limit 3.70 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 = 0.803, support = 4.41, residual support = 97.8: * O T QG1 VAL 42 - HB VAL 42 2.13 +/- 0.01 84.859% * 65.1690% (0.84 10.00 4.20 85.55) = 91.852% kept O T HG2 LYS+ 112 - HB2 LYS+ 112 2.86 +/- 0.14 14.986% * 32.7352% (0.42 10.00 6.74 235.31) = 8.148% kept QB ALA 64 - HB VAL 42 6.21 +/- 0.43 0.151% * 0.0134% (0.17 1.00 0.02 0.02) = 0.000% T QG1 VAL 42 - HB2 LYS+ 112 13.77 +/- 0.50 0.001% * 0.4599% (0.59 10.00 0.02 0.02) = 0.000% T QB ALA 47 - HB2 LYS+ 112 14.11 +/- 0.71 0.001% * 0.4755% (0.61 10.00 0.02 0.02) = 0.000% T QB ALA 47 - HB VAL 42 15.25 +/- 0.30 0.001% * 0.6738% (0.87 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 112 - HB VAL 42 16.78 +/- 0.89 0.000% * 0.4639% (0.60 10.00 0.02 0.02) = 0.000% QB ALA 64 - HB2 LYS+ 112 14.66 +/- 0.52 0.001% * 0.0094% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 2.74 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 = 4.1, residual support = 85.5: * O T QG2 VAL 42 - HB VAL 42 2.12 +/- 0.02 99.965% * 99.1635% (0.69 10.00 4.10 85.55) = 100.000% kept QG2 VAL 75 - HB VAL 42 8.15 +/- 0.54 0.034% * 0.0801% (0.56 1.00 0.02 0.02) = 0.000% T QG2 VAL 42 - HB2 LYS+ 112 14.87 +/- 0.41 0.001% * 0.6998% (0.49 10.00 0.02 0.02) = 0.000% QG2 VAL 75 - HB2 LYS+ 112 17.51 +/- 0.57 0.000% * 0.0565% (0.40 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 422 (1.39, 0.37, 21.48 ppm): 24 chemical-shift based assignments, quality = 0.837, support = 4.2, residual support = 85.5: * O T HB VAL 42 - QG1 VAL 42 2.13 +/- 0.01 99.530% * 96.3200% (0.84 10.00 4.20 85.55) = 100.000% kept QB LEU 98 - QG1 VAL 42 6.40 +/- 0.47 0.155% * 0.0849% (0.74 1.00 0.02 0.82) = 0.000% HB3 LEU 73 - QG1 VAL 42 6.69 +/- 0.59 0.120% * 0.0889% (0.77 1.00 0.02 2.31) = 0.000% HG3 LYS+ 106 - QG1 VAL 42 7.84 +/- 0.70 0.048% * 0.0629% (0.55 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QG1 VAL 42 8.78 +/- 1.95 0.057% * 0.0498% (0.43 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QG1 VAL 42 8.30 +/- 0.75 0.033% * 0.0540% (0.47 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 112 - QG1 VAL 42 13.77 +/- 0.50 0.001% * 0.7627% (0.66 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 112 - QB ALA 47 14.11 +/- 0.71 0.001% * 0.6587% (0.57 10.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QG1 VAL 42 10.34 +/- 0.59 0.008% * 0.0963% (0.84 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QG1 VAL 42 10.63 +/- 0.36 0.007% * 0.1025% (0.89 1.00 0.02 0.02) = 0.000% T HB VAL 42 - QB ALA 47 15.25 +/- 0.30 0.001% * 0.8318% (0.72 10.00 0.02 0.02) = 0.000% HB2 LEU 80 - QB ALA 47 9.03 +/- 0.61 0.019% * 0.0296% (0.26 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QB ALA 47 9.87 +/- 0.54 0.011% * 0.0467% (0.41 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QG1 VAL 42 12.79 +/- 0.82 0.002% * 0.0849% (0.74 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QB ALA 47 13.07 +/- 0.33 0.002% * 0.0768% (0.67 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QG1 VAL 42 11.90 +/- 0.68 0.003% * 0.0343% (0.30 1.00 0.02 0.02) = 0.000% QB ALA 12 - QG1 VAL 42 15.40 +/- 1.03 0.001% * 0.1072% (0.93 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QB ALA 47 15.27 +/- 0.64 0.001% * 0.0543% (0.47 1.00 0.02 0.02) = 0.000% QB LEU 98 - QB ALA 47 16.14 +/- 0.24 0.001% * 0.0733% (0.64 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QB ALA 47 17.44 +/- 1.34 0.000% * 0.0832% (0.72 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QB ALA 47 20.53 +/- 0.97 0.000% * 0.0885% (0.77 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QB ALA 47 18.68 +/- 1.37 0.000% * 0.0430% (0.37 1.00 0.02 0.02) = 0.000% QB ALA 12 - QB ALA 47 22.00 +/- 1.52 0.000% * 0.0925% (0.80 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QB ALA 47 22.81 +/- 0.78 0.000% * 0.0733% (0.64 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 423 (0.37, 0.37, 21.48 ppm): 2 diagonal assignments: * QG1 VAL 42 - QG1 VAL 42 (0.93) kept QB ALA 47 - QB ALA 47 (0.83) kept Peak 424 (0.15, 0.37, 21.48 ppm): 4 chemical-shift based assignments, quality = 0.773, support = 4.0, residual support = 85.5: * O T QG2 VAL 42 - QG1 VAL 42 2.07 +/- 0.04 99.823% * 98.9960% (0.77 10.00 4.00 85.55) = 100.000% kept QG2 VAL 75 - QG1 VAL 42 6.31 +/- 0.62 0.148% * 0.0800% (0.62 1.00 0.02 0.02) = 0.000% QG2 VAL 75 - QB ALA 47 8.15 +/- 0.20 0.027% * 0.0691% (0.54 1.00 0.02 0.02) = 0.000% T QG2 VAL 42 - QB ALA 47 13.13 +/- 0.58 0.002% * 0.8549% (0.67 10.00 0.02 0.02) = 0.000% Distance limit 2.60 A violated in 0 structures by 0.00 A, kept. Peak 425 (4.44, 0.15, 20.83 ppm): 7 chemical-shift based assignments, quality = 0.801, support = 4.0, residual support = 85.5: * O T HA VAL 42 - QG2 VAL 42 2.28 +/- 0.25 99.928% * 99.2010% (0.80 10.00 4.00 85.55) = 100.000% kept HA GLN 17 - QG2 VAL 42 9.71 +/- 0.80 0.047% * 0.0602% (0.49 1.00 0.02 0.02) = 0.000% T HA PHE 55 - QG2 VAL 42 15.25 +/- 0.80 0.002% * 0.5616% (0.45 10.00 0.02 0.02) = 0.000% HA THR 46 - QG2 VAL 42 12.10 +/- 0.73 0.010% * 0.0522% (0.42 1.00 0.02 0.02) = 0.000% HA SER 37 - QG2 VAL 42 12.09 +/- 0.50 0.005% * 0.0602% (0.49 1.00 0.02 0.02) = 0.000% HA ALA 110 - QG2 VAL 42 11.97 +/- 0.51 0.007% * 0.0276% (0.22 1.00 0.02 0.02) = 0.000% HA GLN 90 - QG2 VAL 42 17.10 +/- 0.84 0.001% * 0.0372% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 426 (1.39, 0.15, 20.83 ppm): 12 chemical-shift based assignments, quality = 0.695, support = 4.1, residual support = 85.5: * O T HB VAL 42 - QG2 VAL 42 2.12 +/- 0.02 99.186% * 98.4381% (0.69 10.00 4.10 85.55) = 99.999% kept QB LEU 98 - QG2 VAL 42 5.27 +/- 0.61 0.537% * 0.0867% (0.61 1.00 0.02 0.82) = 0.000% HD3 LYS+ 121 - QG2 VAL 42 8.15 +/- 2.32 0.138% * 0.0509% (0.36 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QG2 VAL 42 8.01 +/- 0.91 0.057% * 0.0909% (0.64 1.00 0.02 2.31) = 0.000% HG3 LYS+ 106 - QG2 VAL 42 7.79 +/- 0.76 0.050% * 0.0642% (0.45 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QG2 VAL 42 10.10 +/- 0.61 0.009% * 0.1048% (0.74 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 112 - QG2 VAL 42 14.87 +/- 0.41 0.001% * 0.7795% (0.55 10.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QG2 VAL 42 10.24 +/- 0.90 0.010% * 0.0552% (0.39 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QG2 VAL 42 11.04 +/- 0.53 0.005% * 0.0984% (0.69 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QG2 VAL 42 11.37 +/- 0.91 0.005% * 0.0867% (0.61 1.00 0.02 0.02) = 0.000% QB ALA 12 - QG2 VAL 42 15.31 +/- 1.06 0.001% * 0.1095% (0.77 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QG2 VAL 42 13.58 +/- 0.73 0.002% * 0.0350% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 427 (0.37, 0.15, 20.83 ppm): 4 chemical-shift based assignments, quality = 0.773, support = 4.0, residual support = 85.5: * O T QG1 VAL 42 - QG2 VAL 42 2.07 +/- 0.04 99.714% * 98.8869% (0.77 10.00 4.00 85.55) = 100.000% kept QB ALA 64 - QG2 VAL 42 5.83 +/- 0.61 0.282% * 0.0203% (0.16 1.00 0.02 0.02) = 0.000% T QB ALA 47 - QG2 VAL 42 13.13 +/- 0.58 0.002% * 1.0224% (0.80 10.00 0.02 0.02) = 0.000% HG2 LYS+ 112 - QG2 VAL 42 13.30 +/- 0.64 0.001% * 0.0704% (0.55 1.00 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 428 (0.15, 0.15, 20.83 ppm): 1 diagonal assignment: * QG2 VAL 42 - QG2 VAL 42 (0.64) kept Peak 429 (4.67, 4.67, 60.29 ppm): 1 diagonal assignment: * HA VAL 43 - HA VAL 43 (1.00) kept Peak 430 (1.77, 4.67, 60.29 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 3.3, residual support = 60.8: * O T HB VAL 43 - HA VAL 43 3.00 +/- 0.02 99.965% * 99.7401% (0.97 10.00 3.30 60.76) = 100.000% kept HB2 LYS+ 99 - HA VAL 43 12.66 +/- 0.65 0.019% * 0.1031% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HA VAL 43 13.89 +/- 0.70 0.011% * 0.0544% (0.53 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - HA VAL 43 15.54 +/- 0.59 0.005% * 0.1024% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 431 (0.76, 4.67, 60.29 ppm): 9 chemical-shift based assignments, quality = 0.897, support = 4.41, residual support = 60.8: * O T QG1 VAL 43 - HA VAL 43 2.54 +/- 0.08 82.693% * 99.5406% (0.90 10.00 4.41 60.76) = 99.988% kept QD2 LEU 73 - HA VAL 43 4.70 +/- 1.41 16.705% * 0.0584% (0.53 1.00 0.02 7.61) = 0.012% HG LEU 31 - HA VAL 43 6.61 +/- 0.52 0.273% * 0.0762% (0.69 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HA VAL 43 7.47 +/- 0.18 0.127% * 0.1100% (0.99 1.00 0.02 1.84) = 0.000% QG2 VAL 18 - HA VAL 43 8.07 +/- 0.61 0.087% * 0.0762% (0.69 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HA VAL 43 8.62 +/- 0.46 0.052% * 0.0628% (0.57 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HA VAL 43 9.01 +/- 0.42 0.040% * 0.0277% (0.25 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HA VAL 43 11.19 +/- 0.52 0.012% * 0.0309% (0.28 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HA VAL 43 11.42 +/- 0.24 0.010% * 0.0171% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 432 (0.06, 4.67, 60.29 ppm): 3 chemical-shift based assignments, quality = 0.687, support = 3.0, residual support = 60.8: * O T QG2 VAL 43 - HA VAL 43 2.18 +/- 0.07 97.608% * 98.9143% (0.69 10.00 3.00 60.76) = 99.976% kept T QD2 LEU 31 - HA VAL 43 4.24 +/- 0.53 2.226% * 1.0457% (0.73 10.00 0.02 0.02) = 0.024% QG2 VAL 83 - HA VAL 43 6.44 +/- 0.52 0.166% * 0.0400% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 433 (4.67, 1.77, 34.62 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 3.3, residual support = 60.8: * O T HA VAL 43 - HB VAL 43 3.00 +/- 0.02 99.939% * 99.8083% (0.97 10.00 3.30 60.76) = 100.000% kept HA LEU 71 - HB VAL 43 10.76 +/- 0.37 0.049% * 0.0222% (0.21 1.00 0.02 0.02) = 0.000% HA HIS 22 - HB VAL 43 14.41 +/- 0.49 0.008% * 0.0799% (0.77 1.00 0.02 0.02) = 0.000% HA ASN 69 - HB VAL 43 16.26 +/- 0.30 0.004% * 0.0895% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 3.51 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 = 3.76, residual support = 60.8: * O T QG1 VAL 43 - HB VAL 43 2.12 +/- 0.01 99.471% * 97.7514% (0.87 10.00 3.76 60.76) = 99.999% kept T QG1 VAL 41 - HB VAL 43 7.59 +/- 0.29 0.049% * 1.0803% (0.96 10.00 0.02 1.84) = 0.001% QD2 LEU 73 - HB VAL 43 7.06 +/- 1.42 0.373% * 0.0573% (0.51 1.00 0.02 7.61) = 0.000% T QG2 VAL 18 - HB VAL 43 10.24 +/- 0.65 0.009% * 0.7487% (0.66 10.00 0.02 0.02) = 0.000% HG LEU 31 - HB VAL 43 7.29 +/- 0.48 0.069% * 0.0749% (0.66 1.00 0.02 0.02) = 0.000% T QD2 LEU 104 - HB VAL 43 10.46 +/- 0.37 0.007% * 0.1682% (0.15 10.00 0.02 0.02) = 0.000% QG2 THR 46 - HB VAL 43 9.52 +/- 0.58 0.013% * 0.0617% (0.55 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HB VAL 43 11.25 +/- 0.54 0.005% * 0.0303% (0.27 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HB VAL 43 11.31 +/- 0.50 0.005% * 0.0272% (0.24 1.00 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 436 (0.06, 1.77, 34.62 ppm): 3 chemical-shift based assignments, quality = 0.663, support = 2.89, residual support = 60.8: * O T QG2 VAL 43 - HB VAL 43 2.12 +/- 0.01 99.247% * 98.9143% (0.66 10.00 2.89 60.76) = 99.995% kept T QD2 LEU 31 - HB VAL 43 5.26 +/- 0.37 0.479% * 1.0457% (0.70 10.00 0.02 0.02) = 0.005% QG2 VAL 83 - HB VAL 43 5.77 +/- 0.43 0.274% * 0.0400% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 2.82 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 = 4.41, residual support = 60.8: * O T HA VAL 43 - QG1 VAL 43 2.54 +/- 0.08 99.843% * 99.8083% (0.90 10.00 4.41 60.76) = 100.000% kept HA LEU 71 - QG1 VAL 43 7.67 +/- 0.38 0.141% * 0.0222% (0.20 1.00 0.02 0.02) = 0.000% HA HIS 22 - QG1 VAL 43 12.00 +/- 0.38 0.009% * 0.0799% (0.72 1.00 0.02 0.02) = 0.000% HA ASN 69 - QG1 VAL 43 12.34 +/- 0.26 0.008% * 0.0895% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 438 (1.77, 0.76, 21.16 ppm): 4 chemical-shift based assignments, quality = 0.866, support = 3.76, residual support = 60.8: * O T HB VAL 43 - QG1 VAL 43 2.12 +/- 0.01 99.980% * 99.7401% (0.87 10.00 3.76 60.76) = 100.000% kept HB2 LYS+ 99 - QG1 VAL 43 9.14 +/- 0.46 0.016% * 0.1031% (0.89 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QG1 VAL 43 13.59 +/- 0.51 0.001% * 0.1024% (0.89 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QG1 VAL 43 13.60 +/- 0.71 0.002% * 0.0544% (0.47 1.00 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.00 A, kept. Peak 439 (0.76, 0.76, 21.16 ppm): 1 diagonal assignment: * QG1 VAL 43 - QG1 VAL 43 (0.80) kept Peak 440 (0.06, 0.76, 21.16 ppm): 3 chemical-shift based assignments, quality = 0.615, support = 3.88, residual support = 60.6: * O T QG2 VAL 43 - QG1 VAL 43 2.01 +/- 0.05 83.641% * 98.9143% (0.62 10.00 3.89 60.76) = 99.797% kept T QD2 LEU 31 - QG1 VAL 43 2.79 +/- 0.42 16.082% * 1.0457% (0.65 10.00 0.02 0.02) = 0.203% QG2 VAL 83 - QG1 VAL 43 5.30 +/- 0.45 0.277% * 0.0400% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.53 A violated in 0 structures by 0.00 A, kept. Peak 442 (1.77, 0.06, 21.48 ppm): 8 chemical-shift based assignments, quality = 0.663, support = 2.89, residual support = 60.8: * O T HB VAL 43 - QG2 VAL 43 2.12 +/- 0.01 99.498% * 99.3815% (0.66 10.00 2.89 60.76) = 99.999% kept T HB VAL 43 - QD2 LEU 31 5.26 +/- 0.37 0.481% * 0.2851% (0.19 10.00 0.02 0.02) = 0.001% QD LYS+ 81 - QG2 VAL 43 11.45 +/- 0.52 0.004% * 0.1021% (0.68 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - QG2 VAL 43 11.68 +/- 0.47 0.004% * 0.1028% (0.69 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - QD2 LEU 31 10.62 +/- 0.76 0.007% * 0.0295% (0.20 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QG2 VAL 43 13.35 +/- 0.68 0.002% * 0.0542% (0.36 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QD2 LEU 31 12.41 +/- 1.01 0.003% * 0.0155% (0.10 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QD2 LEU 31 13.81 +/- 0.54 0.001% * 0.0293% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 443 (0.76, 0.06, 21.48 ppm): 18 chemical-shift based assignments, quality = 0.551, support = 4.16, residual support = 83.9: * O T QG1 VAL 43 - QG2 VAL 43 2.01 +/- 0.05 49.643% * 80.8884% (0.62 10.00 3.89 60.76) = 86.418% kept O T HG LEU 31 - QD2 LEU 31 2.12 +/- 0.01 35.350% * 17.7759% (0.14 10.00 5.88 232.47) = 13.523% kept T QG1 VAL 43 - QD2 LEU 31 2.79 +/- 0.42 9.723% * 0.2321% (0.18 10.00 0.02 0.02) = 0.049% T HG LEU 31 - QG2 VAL 43 4.79 +/- 0.41 0.293% * 0.6195% (0.47 10.00 0.02 0.02) = 0.004% QD2 LEU 73 - QD2 LEU 31 3.76 +/- 0.45 1.744% * 0.0970% (0.10 1.00 0.14 3.27) = 0.004% QD2 LEU 73 - QG2 VAL 43 5.10 +/- 1.20 2.654% * 0.0475% (0.36 1.00 0.02 7.61) = 0.003% QG1 VAL 41 - QD2 LEU 31 4.63 +/- 0.63 0.440% * 0.0256% (0.20 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - QG2 VAL 43 6.86 +/- 0.18 0.031% * 0.0894% (0.68 1.00 0.02 1.84) = 0.000% QG2 THR 46 - QG2 VAL 43 7.06 +/- 0.39 0.027% * 0.0511% (0.39 1.00 0.02 0.02) = 0.000% QG2 VAL 18 - QG2 VAL 43 8.15 +/- 0.60 0.012% * 0.0620% (0.47 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - QD2 LEU 31 6.37 +/- 0.35 0.051% * 0.0065% (0.05 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - QG2 VAL 43 8.22 +/- 0.51 0.011% * 0.0225% (0.17 1.00 0.02 0.02) = 0.000% QG2 VAL 18 - QD2 LEU 31 8.80 +/- 0.36 0.007% * 0.0178% (0.14 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - QG2 VAL 43 10.12 +/- 0.42 0.003% * 0.0251% (0.19 1.00 0.02 0.02) = 0.000% QG2 THR 46 - QD2 LEU 31 9.65 +/- 0.30 0.004% * 0.0147% (0.11 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - QG2 VAL 43 10.17 +/- 0.31 0.003% * 0.0139% (0.11 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - QD2 LEU 31 10.03 +/- 0.69 0.003% * 0.0040% (0.03 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - QD2 LEU 31 12.86 +/- 0.63 0.001% * 0.0072% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 444 (0.06, 0.06, 21.48 ppm): 2 diagonal assignments: * QG2 VAL 43 - QG2 VAL 43 (0.47) kept QD2 LEU 31 - QD2 LEU 31 (0.14) kept Peak 445 (4.29, 4.29, 51.33 ppm): 1 diagonal assignment: * HA ASP- 44 - HA ASP- 44 (1.00) kept Peak 446 (2.27, 4.29, 51.33 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 2.68, residual support = 35.1: * O T HB2 ASP- 44 - HA ASP- 44 2.98 +/- 0.16 99.572% * 97.1917% (1.00 10.00 2.68 35.05) = 100.000% kept HB3 PHE 72 - HA ASP- 44 8.06 +/- 0.78 0.328% * 0.0953% (0.98 1.00 0.02 0.02) = 0.000% T QG GLU- 15 - HA ASP- 44 15.34 +/- 1.46 0.007% * 0.9527% (0.98 10.00 0.02 0.02) = 0.000% T QG GLU- 14 - HA ASP- 44 16.56 +/- 1.37 0.004% * 0.9698% (1.00 10.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA ASP- 44 11.11 +/- 0.89 0.042% * 0.0629% (0.65 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA ASP- 44 12.88 +/- 0.94 0.018% * 0.0919% (0.95 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA ASP- 44 12.11 +/- 0.70 0.025% * 0.0192% (0.20 1.00 0.02 0.02) = 0.000% T QB MET 11 - HA ASP- 44 24.99 +/- 2.68 0.000% * 0.5895% (0.61 10.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA ASP- 44 16.44 +/- 0.78 0.004% * 0.0270% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 447 (1.34, 4.29, 51.33 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 35.1: * O T HB3 ASP- 44 - HA ASP- 44 2.50 +/- 0.20 99.488% * 98.4998% (1.00 10.00 3.31 35.05) = 99.999% kept T QB ALA 84 - HA ASP- 44 9.72 +/- 0.44 0.032% * 0.7887% (0.80 10.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA ASP- 44 7.15 +/- 0.61 0.277% * 0.0753% (0.76 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA ASP- 44 8.34 +/- 0.40 0.080% * 0.0965% (0.98 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA ASP- 44 8.94 +/- 0.44 0.051% * 0.0883% (0.90 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA ASP- 44 10.62 +/- 0.41 0.020% * 0.0909% (0.92 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ASP- 44 9.72 +/- 0.72 0.036% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HA ASP- 44 12.59 +/- 0.32 0.007% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ASP- 44 13.72 +/- 0.40 0.004% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA ASP- 44 17.17 +/- 0.55 0.001% * 0.0951% (0.97 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA ASP- 44 16.23 +/- 0.55 0.001% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ASP- 44 15.25 +/- 0.49 0.002% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA ASP- 44 20.64 +/- 0.33 0.000% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 448 (4.29, 2.27, 38.87 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 2.68, residual support = 35.1: * O T HA ASP- 44 - HB2 ASP- 44 2.98 +/- 0.16 99.562% * 98.1053% (1.00 10.00 2.68 35.05) = 100.000% kept HA ALA 57 - HB2 ASP- 44 7.99 +/- 1.08 0.369% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% HB THR 77 - HB2 ASP- 44 11.84 +/- 0.46 0.028% * 0.0972% (0.99 1.00 0.02 0.02) = 0.000% T HA GLU- 14 - HB2 ASP- 44 16.62 +/- 1.35 0.004% * 0.3682% (0.38 10.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 ASP- 44 13.68 +/- 0.51 0.011% * 0.0928% (0.95 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HB2 ASP- 44 14.36 +/- 0.45 0.009% * 0.0595% (0.61 1.00 0.02 0.02) = 0.000% T HA MET 11 - HB2 ASP- 44 25.34 +/- 2.81 0.000% * 0.9789% (1.00 10.00 0.02 0.02) = 0.000% HA SER 85 - HB2 ASP- 44 16.30 +/- 0.53 0.004% * 0.0972% (0.99 1.00 0.02 0.02) = 0.000% HA THR 39 - HB2 ASP- 44 15.91 +/- 0.41 0.004% * 0.0516% (0.53 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB2 ASP- 44 16.18 +/- 0.36 0.004% * 0.0440% (0.45 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 ASP- 44 16.14 +/- 0.53 0.004% * 0.0403% (0.41 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB2 ASP- 44 22.47 +/- 2.03 0.001% * 0.0478% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 449 (2.27, 2.27, 38.87 ppm): 1 diagonal assignment: * HB2 ASP- 44 - HB2 ASP- 44 (1.00) kept Peak 450 (1.34, 2.27, 38.87 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 2.31, residual support = 35.1: * O T HB3 ASP- 44 - HB2 ASP- 44 1.75 +/- 0.00 99.957% * 99.2040% (1.00 10.00 2.31 35.05) = 100.000% kept HB2 LEU 63 - HB2 ASP- 44 7.30 +/- 0.60 0.022% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HB2 ASP- 44 8.07 +/- 0.80 0.013% * 0.0758% (0.76 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB2 ASP- 44 10.40 +/- 0.47 0.002% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HB2 ASP- 44 10.52 +/- 0.56 0.002% * 0.0916% (0.92 1.00 0.02 0.02) = 0.000% QB ALA 84 - HB2 ASP- 44 10.66 +/- 0.62 0.002% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HB2 ASP- 44 12.73 +/- 0.44 0.001% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HB2 ASP- 44 12.28 +/- 0.83 0.001% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB2 ASP- 44 15.63 +/- 0.52 0.000% * 0.0720% (0.73 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB2 ASP- 44 17.19 +/- 0.66 0.000% * 0.0957% (0.97 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB2 ASP- 44 16.95 +/- 0.63 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HB2 ASP- 44 15.92 +/- 0.65 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB2 ASP- 44 20.61 +/- 0.47 0.000% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 451 (4.29, 1.34, 38.87 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 35.1: * O T HA ASP- 44 - HB3 ASP- 44 2.50 +/- 0.20 99.690% * 99.3093% (1.00 10.00 3.31 35.05) = 100.000% kept HA ALA 57 - HB3 ASP- 44 7.22 +/- 0.99 0.283% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HB THR 77 - HB3 ASP- 44 11.62 +/- 0.28 0.012% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB3 ASP- 44 13.66 +/- 0.39 0.004% * 0.0939% (0.95 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HB3 ASP- 44 14.86 +/- 0.52 0.003% * 0.0602% (0.61 1.00 0.02 0.02) = 0.000% HA SER 85 - HB3 ASP- 44 16.23 +/- 0.41 0.001% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB3 ASP- 44 15.11 +/- 0.55 0.002% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HA THR 39 - HB3 ASP- 44 16.73 +/- 0.37 0.001% * 0.0522% (0.53 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB3 ASP- 44 16.36 +/- 0.28 0.001% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HB3 ASP- 44 17.77 +/- 1.31 0.001% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HA MET 11 - HB3 ASP- 44 26.46 +/- 2.80 0.000% * 0.0991% (1.00 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB3 ASP- 44 23.61 +/- 2.01 0.000% * 0.0483% (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 452 (2.27, 1.34, 38.87 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 2.31, residual support = 35.1: * O T HB2 ASP- 44 - HB3 ASP- 44 1.75 +/- 0.00 99.959% * 99.4398% (1.00 10.00 2.31 35.05) = 100.000% kept HB3 PHE 72 - HB3 ASP- 44 6.85 +/- 0.80 0.036% * 0.0975% (0.98 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 ASP- 44 10.52 +/- 1.06 0.003% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB3 ASP- 44 13.85 +/- 1.02 0.000% * 0.0941% (0.95 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HB3 ASP- 44 14.41 +/- 1.39 0.000% * 0.0975% (0.98 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HB3 ASP- 44 15.39 +/- 1.33 0.000% * 0.0992% (1.00 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB3 ASP- 44 12.62 +/- 0.78 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB3 ASP- 44 16.87 +/- 1.10 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% QB MET 11 - HB3 ASP- 44 23.81 +/- 2.61 0.000% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.67 A violated in 0 structures by 0.00 A, kept. Peak 453 (1.34, 1.34, 38.87 ppm): 1 diagonal assignment: * HB3 ASP- 44 - HB3 ASP- 44 (1.00) kept Peak 454 (4.86, 4.86, 58.73 ppm): 1 diagonal assignment: * HA PHE 45 - HA PHE 45 (1.00) kept Peak 455 (3.05, 4.86, 58.73 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 77.4: * O T HB2 PHE 45 - HA PHE 45 3.08 +/- 0.00 99.488% * 99.8680% (1.00 10.00 3.31 77.37) = 100.000% kept HB2 CYS 21 - HA PHE 45 7.63 +/- 0.70 0.506% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% QE LYS+ 111 - HA PHE 45 15.45 +/- 0.43 0.006% * 0.0945% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 456 (2.42, 4.86, 58.73 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 77.4: * O T HB3 PHE 45 - HA PHE 45 2.51 +/- 0.03 99.958% * 99.6736% (1.00 10.00 4.00 77.37) = 100.000% kept HB VAL 107 - HA PHE 45 10.43 +/- 0.42 0.020% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HA PHE 45 11.00 +/- 0.42 0.015% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HA PHE 45 14.20 +/- 0.85 0.003% * 0.0997% (1.00 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HA PHE 45 17.13 +/- 0.68 0.001% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HA PHE 45 15.07 +/- 0.66 0.002% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QG GLN 32 - HA PHE 45 16.85 +/- 0.79 0.001% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 457 (4.86, 3.05, 39.30 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 77.4: * O T HA PHE 45 - HB2 PHE 45 3.08 +/- 0.00 99.986% * 99.9145% (1.00 10.00 3.31 77.37) = 100.000% kept HA VAL 41 - HB2 PHE 45 14.06 +/- 0.11 0.011% * 0.0606% (0.61 1.00 0.02 0.02) = 0.000% HA HIS 122 - HB2 PHE 45 17.93 +/- 0.60 0.003% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 458 (3.05, 3.05, 39.30 ppm): 1 diagonal assignment: * HB2 PHE 45 - HB2 PHE 45 (1.00) kept Peak 459 (2.42, 3.05, 39.30 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 77.4: * O T HB3 PHE 45 - HB2 PHE 45 1.75 +/- 0.00 99.991% * 99.6736% (1.00 10.00 3.31 77.37) = 100.000% kept HB VAL 107 - HB2 PHE 45 8.89 +/- 0.50 0.006% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HB2 PHE 45 10.67 +/- 0.50 0.002% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HB2 PHE 45 13.51 +/- 0.97 0.001% * 0.0997% (1.00 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HB2 PHE 45 19.28 +/- 0.52 0.000% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HB2 PHE 45 15.45 +/- 0.72 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QG GLN 32 - HB2 PHE 45 18.25 +/- 0.88 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 0 structures by 0.00 A, kept. Peak 460 (4.86, 2.42, 39.30 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 77.4: * O T HA PHE 45 - HB3 PHE 45 2.51 +/- 0.03 99.997% * 99.9145% (1.00 10.00 4.00 77.37) = 100.000% kept HA VAL 41 - HB3 PHE 45 14.53 +/- 0.12 0.003% * 0.0606% (0.61 1.00 0.02 0.02) = 0.000% HA HIS 122 - HB3 PHE 45 19.25 +/- 0.60 0.001% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 461 (3.05, 2.42, 39.30 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 77.4: * O T HB2 PHE 45 - HB3 PHE 45 1.75 +/- 0.00 99.995% * 99.8680% (1.00 10.00 3.31 77.37) = 100.000% kept HB2 CYS 21 - HB3 PHE 45 9.36 +/- 0.75 0.005% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% QE LYS+ 111 - HB3 PHE 45 14.66 +/- 0.50 0.000% * 0.0945% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 2.64 A violated in 0 structures by 0.00 A, kept. Peak 462 (2.42, 2.42, 39.30 ppm): 1 diagonal assignment: * HB3 PHE 45 - HB3 PHE 45 (1.00) kept Peak 463 (4.42, 4.42, 58.68 ppm): 3 diagonal assignments: * HA THR 46 - HA THR 46 (1.00) kept HA SER 37 - HA SER 37 (0.98) kept HA SER 13 - HA SER 13 (0.39) kept Peak 464 (3.44, 4.42, 58.68 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 34.5: * O T HB THR 46 - HA THR 46 2.55 +/- 0.11 99.992% * 98.0423% (1.00 10.00 3.00 34.52) = 100.000% kept HA LYS+ 112 - HA THR 46 13.43 +/- 0.52 0.005% * 0.0634% (0.65 1.00 0.02 0.02) = 0.000% HB2 HIS 122 - HA SER 37 15.97 +/- 0.55 0.002% * 0.0871% (0.89 1.00 0.02 0.02) = 0.000% T HB THR 46 - HA SER 13 23.32 +/- 1.73 0.000% * 0.5934% (0.61 10.00 0.02 0.02) = 0.000% T HB THR 46 - HA SER 37 25.15 +/- 0.69 0.000% * 0.9714% (0.99 10.00 0.02 0.02) = 0.000% HB2 HIS 122 - HA THR 46 18.49 +/- 0.67 0.001% * 0.0879% (0.90 1.00 0.02 0.02) = 0.000% HB2 HIS 122 - HA SER 13 21.20 +/- 1.43 0.000% * 0.0532% (0.54 1.00 0.02 0.02) = 0.000% HA LYS+ 112 - HA SER 37 29.37 +/- 0.53 0.000% * 0.0628% (0.64 1.00 0.02 0.02) = 0.000% HA LYS+ 112 - HA SER 13 29.22 +/- 0.92 0.000% * 0.0384% (0.39 1.00 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 465 (0.75, 4.42, 58.68 ppm): 21 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 34.5: * O T QG2 THR 46 - HA THR 46 3.21 +/- 0.05 98.839% * 97.3989% (1.00 10.00 3.00 34.52) = 99.999% kept QG1 VAL 41 - HA SER 37 8.16 +/- 0.15 0.368% * 0.0624% (0.64 1.00 0.02 0.02) = 0.000% QG2 VAL 18 - HA THR 46 9.31 +/- 1.14 0.217% * 0.0955% (0.98 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HA SER 13 9.78 +/- 1.82 0.336% * 0.0492% (0.51 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HA THR 46 10.66 +/- 0.09 0.074% * 0.0814% (0.84 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HA SER 37 12.67 +/- 0.59 0.027% * 0.0806% (0.83 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HA SER 37 12.99 +/- 0.28 0.023% * 0.0806% (0.83 1.00 0.02 0.02) = 0.000% QG2 VAL 18 - HA SER 13 12.81 +/- 0.80 0.026% * 0.0578% (0.59 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HA THR 46 13.50 +/- 0.66 0.019% * 0.0814% (0.84 1.00 0.02 0.02) = 0.000% T QG2 THR 46 - HA SER 13 19.31 +/- 1.17 0.002% * 0.5895% (0.61 10.00 0.02 0.02) = 0.000% T QG2 THR 46 - HA SER 37 21.34 +/- 0.41 0.001% * 0.9651% (0.99 10.00 0.02 0.02) = 0.000% QD2 LEU 104 - HA SER 37 13.68 +/- 0.37 0.017% * 0.0663% (0.68 1.00 0.02 0.02) = 0.000% QG2 VAL 18 - HA SER 37 16.49 +/- 0.72 0.006% * 0.0946% (0.97 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HA THR 46 16.05 +/- 0.22 0.006% * 0.0630% (0.65 1.00 0.02 0.02) = 0.000% HG LEU 31 - HA SER 37 13.77 +/- 0.31 0.016% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HA THR 46 18.12 +/- 0.24 0.003% * 0.0669% (0.69 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HA SER 13 17.22 +/- 1.62 0.005% * 0.0381% (0.39 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HA SER 13 18.21 +/- 1.42 0.003% * 0.0492% (0.51 1.00 0.02 0.02) = 0.000% HG LEU 31 - HA THR 46 15.52 +/- 0.39 0.008% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HA SER 13 22.70 +/- 1.20 0.001% * 0.0405% (0.42 1.00 0.02 0.02) = 0.000% HG LEU 31 - HA SER 13 20.28 +/- 2.35 0.002% * 0.0091% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 5.46 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 2.55 +/- 0.11 99.970% * 98.0777% (1.00 10.00 3.00 34.52) = 100.000% kept HA PRO 58 - HB THR 46 11.22 +/- 0.94 0.016% * 0.0595% (0.61 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB THR 46 13.64 +/- 1.22 0.006% * 0.0972% (0.99 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB THR 46 12.76 +/- 0.26 0.007% * 0.0516% (0.53 1.00 0.02 0.02) = 0.000% T HA SER 13 - HB THR 46 23.32 +/- 1.73 0.000% * 0.6345% (0.65 10.00 0.02 0.02) = 0.000% T HA SER 37 - HB THR 46 25.15 +/- 0.69 0.000% * 0.9721% (0.99 10.00 0.02 0.02) = 0.000% HA GLU- 15 - HB THR 46 17.37 +/- 0.96 0.001% * 0.0634% (0.65 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB THR 46 19.14 +/- 0.37 0.001% * 0.0440% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 467 (3.44, 3.44, 70.99 ppm): 1 diagonal assignment: * HB THR 46 - HB THR 46 (1.00) kept Peak 468 (0.75, 3.44, 70.99 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 34.5: * O T QG2 THR 46 - HB THR 46 2.17 +/- 0.01 99.886% * 99.5878% (1.00 10.00 3.00 34.52) = 100.000% kept QG2 VAL 18 - HB THR 46 7.39 +/- 1.11 0.098% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HB THR 46 10.21 +/- 0.21 0.009% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HB THR 46 11.74 +/- 0.87 0.004% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HB THR 46 15.33 +/- 0.35 0.001% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HB THR 46 17.95 +/- 0.26 0.000% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 31 - HB THR 46 14.64 +/- 0.60 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 469 (4.42, 0.75, 18.88 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 34.5: * O T HA THR 46 - QG2 THR 46 3.21 +/- 0.05 99.804% * 98.0777% (1.00 10.00 3.00 34.52) = 100.000% kept HA PRO 58 - QG2 THR 46 10.67 +/- 0.93 0.088% * 0.0595% (0.61 1.00 0.02 0.02) = 0.000% HA GLN 17 - QG2 THR 46 11.79 +/- 0.75 0.044% * 0.0972% (0.99 1.00 0.02 0.02) = 0.000% HA VAL 42 - QG2 THR 46 11.71 +/- 0.45 0.044% * 0.0516% (0.53 1.00 0.02 0.02) = 0.000% T HA SER 13 - QG2 THR 46 19.31 +/- 1.17 0.002% * 0.6345% (0.65 10.00 0.02 0.02) = 0.000% T HA SER 37 - QG2 THR 46 21.34 +/- 0.41 0.001% * 0.9721% (0.99 10.00 0.02 0.02) = 0.000% HA GLU- 15 - QG2 THR 46 14.60 +/- 0.65 0.012% * 0.0634% (0.65 1.00 0.02 0.02) = 0.000% HA LEU 40 - QG2 THR 46 16.91 +/- 0.39 0.005% * 0.0440% (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 470 (3.44, 0.75, 18.88 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 34.5: * O T HB THR 46 - QG2 THR 46 2.17 +/- 0.01 99.997% * 99.8459% (1.00 10.00 3.00 34.52) = 100.000% kept HA LYS+ 112 - QG2 THR 46 13.31 +/- 0.72 0.002% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HB2 HIS 122 - QG2 THR 46 16.09 +/- 0.71 0.001% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 471 (0.75, 0.75, 18.88 ppm): 1 diagonal assignment: * QG2 THR 46 - QG2 THR 46 (1.00) kept Peak 472 (4.56, 4.56, 52.00 ppm): 1 diagonal assignment: * HA ALA 47 - HA ALA 47 (1.00) kept Peak 473 (0.37, 4.56, 52.00 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 2.0, residual support = 10.6: * O T QB ALA 47 - HA ALA 47 2.13 +/- 0.02 99.997% * 99.0048% (0.95 10.00 2.00 10.61) = 100.000% kept T QG1 VAL 42 - HA ALA 47 13.19 +/- 0.49 0.002% * 0.9079% (0.87 10.00 0.02 0.02) = 0.000% QB ALA 64 - HA ALA 47 14.58 +/- 0.72 0.001% * 0.0323% (0.31 1.00 0.02 0.02) = 0.000% HG2 LYS+ 112 - HA ALA 47 17.33 +/- 1.38 0.000% * 0.0551% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 474 (4.56, 0.37, 21.60 ppm): 12 chemical-shift based assignments, quality = 0.939, support = 1.99, residual support = 10.5: * O T HA ALA 47 - QB ALA 47 2.13 +/- 0.02 88.758% * 93.3801% (0.95 10.00 2.00 10.61) = 99.306% kept HA CYS 50 - QB ALA 47 3.48 +/- 0.74 10.384% * 5.5719% (0.42 1.00 2.66 7.28) = 0.693% HA TRP 49 - QB ALA 47 4.70 +/- 0.19 0.810% * 0.0260% (0.26 1.00 0.02 15.02) = 0.000% HA VAL 108 - QB ALA 47 9.28 +/- 0.61 0.014% * 0.0915% (0.93 1.00 0.02 0.02) = 0.000% T HA ALA 47 - QG1 VAL 42 13.19 +/- 0.49 0.002% * 0.7152% (0.72 10.00 0.02 0.02) = 0.000% HA VAL 108 - QG1 VAL 42 9.30 +/- 0.28 0.013% * 0.0701% (0.71 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - QB ALA 47 10.14 +/- 0.83 0.009% * 0.0384% (0.39 1.00 0.02 0.02) = 0.000% HA CYS 21 - QG1 VAL 42 10.83 +/- 0.64 0.005% * 0.0110% (0.11 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - QG1 VAL 42 12.72 +/- 0.26 0.002% * 0.0294% (0.30 1.00 0.02 0.02) = 0.000% HA CYS 50 - QG1 VAL 42 14.52 +/- 1.20 0.001% * 0.0321% (0.32 1.00 0.02 0.02) = 0.000% HA CYS 21 - QB ALA 47 13.12 +/- 0.46 0.002% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% HA TRP 49 - QG1 VAL 42 17.32 +/- 0.47 0.000% * 0.0199% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 475 (0.37, 0.37, 21.60 ppm): 2 diagonal assignments: * QB ALA 47 - QB ALA 47 (0.89) kept QG1 VAL 42 - QG1 VAL 42 (0.63) kept Peak 476 (3.99, 3.99, 61.71 ppm): 3 diagonal assignments: * HA SER 48 - HA SER 48 (1.00) kept HB2 SER 82 - HB2 SER 82 (0.35) kept HA VAL 70 - HA VAL 70 (0.06) kept Peak 477 (3.94, 3.99, 61.71 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 1.9, residual support = 9.74: * O T QB SER 48 - HA SER 48 2.28 +/- 0.08 98.968% * 95.8130% (1.00 10.00 1.90 9.74) = 99.997% kept T QB SER 85 - HB2 SER 82 5.05 +/- 0.30 0.902% * 0.2695% (0.27 10.00 0.02 2.00) = 0.003% HA2 GLY 51 - HA SER 48 8.69 +/- 0.50 0.036% * 0.0906% (0.90 1.00 0.02 0.02) = 0.000% T QB SER 85 - HA SER 48 14.91 +/- 0.60 0.001% * 0.6130% (0.61 10.00 0.02 0.02) = 0.000% T QB SER 48 - HB2 SER 82 14.17 +/- 0.54 0.002% * 0.4444% (0.44 10.00 0.02 0.02) = 0.000% HA2 GLY 16 - HA VAL 70 10.26 +/- 2.27 0.058% * 0.0140% (0.14 1.00 0.02 0.02) = 0.000% HB THR 94 - HA SER 48 12.93 +/- 0.45 0.003% * 0.0991% (0.98 1.00 0.02 0.02) = 0.000% T QB SER 117 - HA VAL 70 15.93 +/- 0.72 0.001% * 0.1490% (0.15 10.00 0.02 0.02) = 0.000% HA LYS+ 65 - HA VAL 70 10.86 +/- 0.73 0.009% * 0.0121% (0.12 1.00 0.02 0.02) = 0.000% HA ALA 120 - HA VAL 70 12.55 +/- 0.91 0.004% * 0.0213% (0.21 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HA VAL 70 12.87 +/- 0.92 0.004% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% T QB SER 117 - HA SER 48 22.67 +/- 0.95 0.000% * 0.6538% (0.65 10.00 0.02 0.02) = 0.000% HB THR 94 - HB2 SER 82 14.65 +/- 0.79 0.002% * 0.0436% (0.43 1.00 0.02 0.02) = 0.000% T HA2 GLY 16 - HA SER 48 23.14 +/- 1.13 0.000% * 0.6130% (0.61 10.00 0.02 0.02) = 0.000% HA PHE 60 - HA VAL 70 11.35 +/- 0.78 0.008% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% T QB SER 48 - HA VAL 70 23.53 +/- 0.48 0.000% * 0.2303% (0.23 10.00 0.02 0.02) = 0.000% HA PHE 60 - HA SER 48 15.48 +/- 0.93 0.001% * 0.0156% (0.15 1.00 0.02 0.02) = 0.000% T QB SER 85 - HA VAL 70 23.03 +/- 0.29 0.000% * 0.1397% (0.14 10.00 0.02 0.02) = 0.000% T QB SER 117 - HB2 SER 82 26.51 +/- 0.92 0.000% * 0.2875% (0.28 10.00 0.02 0.02) = 0.000% HB THR 94 - HA VAL 70 18.06 +/- 0.45 0.000% * 0.0226% (0.22 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HA SER 48 21.49 +/- 0.88 0.000% * 0.0532% (0.53 1.00 0.02 0.02) = 0.000% HA ALA 120 - HA SER 48 26.91 +/- 0.80 0.000% * 0.0933% (0.92 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 SER 82 23.46 +/- 0.56 0.000% * 0.0399% (0.39 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HA SER 48 27.81 +/- 0.75 0.000% * 0.0956% (0.95 1.00 0.02 0.02) = 0.000% HA PHE 60 - HB2 SER 82 21.25 +/- 0.85 0.000% * 0.0069% (0.07 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 SER 82 26.86 +/- 1.17 0.000% * 0.0270% (0.27 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HB2 SER 82 29.39 +/- 1.01 0.000% * 0.0420% (0.42 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HB2 SER 82 27.42 +/- 0.70 0.000% * 0.0234% (0.23 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HA VAL 70 26.88 +/- 0.59 0.000% * 0.0207% (0.20 1.00 0.02 0.02) = 0.000% HA ALA 120 - HB2 SER 82 30.70 +/- 0.86 0.000% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 478 (3.99, 3.94, 63.31 ppm): 1 diagonal assignment: QB SER 85 - QB SER 85 (0.03) kept Reference assignment not found: HA SER 48 - QB SER 48 Peak 479 (3.94, 3.94, 63.31 ppm): 3 diagonal assignments: * QB SER 48 - QB SER 48 (1.00) kept QB SER 117 - QB SER 117 (0.17) kept QB SER 85 - QB SER 85 (0.15) kept Peak 480 (4.58, 4.58, 54.06 ppm): 2 diagonal assignments: * HA TRP 49 - HA TRP 49 (1.00) kept HA CYS 50 - HA CYS 50 (0.89) kept Peak 481 (3.69, 4.58, 54.06 ppm): 12 chemical-shift based assignments, quality = 0.999, support = 4.14, residual support = 75.5: * O T HB2 TRP 49 - HA TRP 49 2.50 +/- 0.12 97.827% * 50.9151% (1.00 10.00 4.16 76.98) = 97.996% kept T HB2 TRP 49 - HA CYS 50 4.96 +/- 0.45 2.122% * 47.9899% (0.94 10.00 3.20 3.72) = 2.004% kept T HA2 GLY 109 - HA CYS 50 10.04 +/- 1.10 0.031% * 0.3843% (0.75 10.00 0.02 0.02) = 0.000% T HA2 GLY 109 - HA TRP 49 14.15 +/- 1.23 0.004% * 0.4077% (0.80 10.00 0.02 0.02) = 0.000% HA ALA 84 - HA CYS 50 13.58 +/- 0.78 0.004% * 0.0454% (0.89 1.00 0.02 0.02) = 0.000% HA ALA 84 - HA TRP 49 15.22 +/- 0.52 0.002% * 0.0482% (0.95 1.00 0.02 0.02) = 0.000% HA VAL 75 - HA CYS 50 13.18 +/- 1.57 0.006% * 0.0065% (0.13 1.00 0.02 0.02) = 0.000% HA ILE 119 - HA CYS 50 19.66 +/- 0.95 0.000% * 0.0476% (0.93 1.00 0.02 0.02) = 0.000% HA VAL 75 - HA TRP 49 14.50 +/- 0.31 0.003% * 0.0069% (0.14 1.00 0.02 0.02) = 0.000% HA THR 118 - HA CYS 50 20.64 +/- 0.64 0.000% * 0.0476% (0.93 1.00 0.02 0.02) = 0.000% HA ILE 119 - HA TRP 49 23.62 +/- 0.49 0.000% * 0.0505% (0.99 1.00 0.02 0.02) = 0.000% HA THR 118 - HA TRP 49 24.90 +/- 0.55 0.000% * 0.0505% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 482 (3.15, 4.58, 54.06 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 4.16, residual support = 77.0: * O T HB3 TRP 49 - HA TRP 49 2.36 +/- 0.07 99.577% * 98.8838% (0.84 10.00 4.16 76.98) = 99.996% kept T HB3 TRP 49 - HA CYS 50 5.90 +/- 0.10 0.419% * 0.9320% (0.79 10.00 0.02 3.72) = 0.004% HB3 PHE 59 - HA CYS 50 13.48 +/- 0.94 0.003% * 0.0893% (0.75 1.00 0.02 0.02) = 0.000% HB3 PHE 59 - HA TRP 49 17.37 +/- 0.50 0.001% * 0.0948% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 483 (4.58, 3.69, 29.61 ppm): 7 chemical-shift based assignments, quality = 0.999, support = 4.14, residual support = 75.5: * O T HA TRP 49 - HB2 TRP 49 2.50 +/- 0.12 97.704% * 51.0809% (1.00 10.00 4.16 76.98) = 97.991% kept T HA CYS 50 - HB2 TRP 49 4.96 +/- 0.45 2.118% * 48.3205% (0.95 10.00 3.20 3.72) = 2.009% kept HA ALA 47 - HB2 TRP 49 7.37 +/- 0.28 0.173% * 0.0142% (0.28 1.00 0.02 15.02) = 0.000% T HA1 GLY 109 - HB2 TRP 49 14.99 +/- 1.15 0.003% * 0.4930% (0.97 10.00 0.02 0.02) = 0.000% HA VAL 108 - HB2 TRP 49 15.47 +/- 0.86 0.002% * 0.0101% (0.20 1.00 0.02 0.02) = 0.000% HA CYS 21 - HB2 TRP 49 20.41 +/- 0.60 0.000% * 0.0483% (0.95 1.00 0.02 0.02) = 0.000% HA LYS+ 102 - HB2 TRP 49 30.82 +/- 0.73 0.000% * 0.0330% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.15 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 = 77.0: * O T HB3 TRP 49 - HB2 TRP 49 1.75 +/- 0.00 100.000% * 99.9042% (0.84 10.00 3.00 76.98) = 100.000% kept HB3 PHE 59 - HB2 TRP 49 17.97 +/- 0.66 0.000% * 0.0958% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 0 structures by 0.00 A, kept. Peak 486 (4.58, 3.15, 29.61 ppm): 7 chemical-shift based assignments, quality = 0.835, support = 4.16, residual support = 77.0: * O T HA TRP 49 - HB3 TRP 49 2.36 +/- 0.07 99.408% * 98.7661% (0.84 10.00 4.16 76.98) = 99.996% kept T HA CYS 50 - HB3 TRP 49 5.90 +/- 0.10 0.418% * 0.9343% (0.79 10.00 0.02 3.72) = 0.004% HA ALA 47 - HB3 TRP 49 6.90 +/- 0.26 0.172% * 0.0275% (0.23 1.00 0.02 15.02) = 0.000% HA1 GLY 109 - HB3 TRP 49 16.03 +/- 1.06 0.001% * 0.0953% (0.81 1.00 0.02 0.02) = 0.000% HA CYS 21 - HB3 TRP 49 19.74 +/- 0.71 0.000% * 0.0934% (0.79 1.00 0.02 0.02) = 0.000% HA VAL 108 - HB3 TRP 49 16.23 +/- 0.72 0.001% * 0.0195% (0.17 1.00 0.02 0.02) = 0.000% HA LYS+ 102 - HB3 TRP 49 31.07 +/- 0.38 0.000% * 0.0639% (0.54 1.00 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 487 (3.69, 3.15, 29.61 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 3.0, residual support = 77.0: * O T HB2 TRP 49 - HB3 TRP 49 1.75 +/- 0.00 99.999% * 99.6151% (0.84 10.00 3.00 76.98) = 100.000% kept HA2 GLY 109 - HB3 TRP 49 14.34 +/- 1.09 0.000% * 0.0798% (0.67 1.00 0.02 0.02) = 0.000% HA ALA 84 - HB3 TRP 49 14.75 +/- 0.56 0.000% * 0.0942% (0.79 1.00 0.02 0.02) = 0.000% HA VAL 75 - HB3 TRP 49 15.06 +/- 0.42 0.000% * 0.0135% (0.11 1.00 0.02 0.02) = 0.000% HA ILE 119 - HB3 TRP 49 24.89 +/- 0.53 0.000% * 0.0987% (0.83 1.00 0.02 0.02) = 0.000% HA THR 118 - HB3 TRP 49 25.86 +/- 0.51 0.000% * 0.0987% (0.83 1.00 0.02 0.02) = 0.000% Distance limit 2.44 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 = 1.61, residual support = 6.76: * O T QB CYS 50 - HA CYS 50 2.31 +/- 0.13 98.064% * 45.4196% (1.00 10.00 1.58 6.83) = 97.793% kept T QB CYS 50 - HA TRP 49 4.58 +/- 0.28 1.851% * 54.3028% (0.94 10.00 3.12 3.72) = 2.207% kept QE LYS+ 74 - HA CYS 50 9.64 +/- 1.88 0.035% * 0.0575% (1.00 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HA TRP 49 9.27 +/- 0.78 0.030% * 0.0185% (0.32 1.00 0.02 0.02) = 0.000% QE LYS+ 74 - HA TRP 49 11.70 +/- 0.92 0.007% * 0.0542% (0.94 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HA CYS 50 10.87 +/- 1.29 0.013% * 0.0197% (0.34 1.00 0.02 0.02) = 0.000% HB2 PHE 72 - HA CYS 50 18.59 +/- 1.88 0.000% * 0.0197% (0.34 1.00 0.02 0.02) = 0.000% HB2 PHE 72 - HA TRP 49 21.14 +/- 0.99 0.000% * 0.0185% (0.32 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - HA CYS 50 28.76 +/- 1.63 0.000% * 0.0461% (0.80 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - HA TRP 49 31.73 +/- 0.69 0.000% * 0.0435% (0.75 1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 491 (4.58, 2.80, 44.93 ppm): 7 chemical-shift based assignments, quality = 0.999, support = 1.61, residual support = 6.76: * O T HA CYS 50 - QB CYS 50 2.31 +/- 0.13 97.158% * 45.3770% (1.00 10.00 1.58 6.83) = 97.786% kept T HA TRP 49 - QB CYS 50 4.58 +/- 0.28 1.833% * 54.4482% (0.95 10.00 3.12 3.72) = 2.214% kept HA ALA 47 - QB CYS 50 5.13 +/- 0.39 0.969% * 0.0258% (0.45 1.00 0.02 7.28) = 0.001% HA1 GLY 109 - QB CYS 50 10.89 +/- 1.98 0.020% * 0.0574% (1.00 1.00 0.02 0.02) = 0.000% HA VAL 108 - QB CYS 50 10.48 +/- 1.46 0.019% * 0.0196% (0.34 1.00 0.02 0.02) = 0.000% HA CYS 21 - QB CYS 50 14.99 +/- 1.17 0.001% * 0.0461% (0.80 1.00 0.02 0.02) = 0.000% HA LYS+ 102 - QB CYS 50 23.79 +/- 1.02 0.000% * 0.0258% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 492 (2.80, 2.80, 44.93 ppm): 1 diagonal assignment: * QB CYS 50 - QB CYS 50 (1.00) kept Peak 493 (4.51, 3.98, 51.93 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 7.17, residual support = 204.7: * O T HA PRO 52 - HD2 PRO 52 3.98 +/- 0.00 97.578% * 99.8323% (1.00 10.00 7.17 204.69) = 99.999% kept HA ALA 91 - HD2 PRO 52 8.29 +/- 1.20 2.083% * 0.0308% (0.31 1.00 0.02 0.02) = 0.001% HA LYS+ 111 - HD2 PRO 52 10.87 +/- 1.09 0.286% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HA VAL 107 - HD2 PRO 52 14.21 +/- 0.63 0.049% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% HA TRP 27 - HD2 PRO 52 21.28 +/- 0.86 0.004% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.22 A, kept. Peak 494 (2.63, 3.98, 51.93 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.61, residual support = 204.7: * O T HB2 PRO 52 - HD2 PRO 52 3.97 +/- 0.09 99.972% * 99.5699% (1.00 10.00 6.61 204.69) = 100.000% kept T HG2 MET 96 - HD2 PRO 52 18.57 +/- 0.65 0.010% * 0.3737% (0.38 10.00 0.02 0.02) = 0.000% HB2 ASP- 62 - HD2 PRO 52 16.79 +/- 0.62 0.018% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 4.14 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 = 6.72, residual support = 204.7: * O T HB3 PRO 52 - HD2 PRO 52 3.92 +/- 0.09 79.101% * 98.1836% (1.00 10.00 6.72 204.69) = 99.992% kept HG2 PRO 93 - HD2 PRO 52 5.25 +/- 0.79 17.292% * 0.0303% (0.31 1.00 0.02 0.55) = 0.007% HG2 ARG+ 54 - HD2 PRO 52 6.81 +/- 0.49 3.408% * 0.0368% (0.38 1.00 0.02 0.02) = 0.002% T QB LYS+ 81 - HD2 PRO 52 15.43 +/- 1.01 0.025% * 0.1515% (0.15 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - HD2 PRO 52 11.70 +/- 1.29 0.155% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% T HG LEU 123 - HD2 PRO 52 24.14 +/- 1.01 0.001% * 0.9818% (1.00 10.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HD2 PRO 52 24.74 +/- 0.70 0.001% * 0.2448% (0.25 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - HD2 PRO 52 19.74 +/- 0.51 0.005% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 PRO 52 22.88 +/- 0.54 0.002% * 0.0881% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 41 - HD2 PRO 52 23.28 +/- 0.49 0.002% * 0.0750% (0.76 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HD2 PRO 52 20.48 +/- 0.70 0.004% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% HB ILE 103 - HD2 PRO 52 23.67 +/- 0.71 0.002% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HD2 PRO 52 26.92 +/- 1.66 0.001% * 0.0440% (0.45 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HD2 PRO 52 25.14 +/- 0.53 0.001% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.06 A, kept. Peak 496 (2.32, 3.98, 51.93 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 6.57, residual support = 204.7: * O T HG2 PRO 52 - HD2 PRO 52 2.47 +/- 0.26 99.484% * 99.6094% (1.00 10.00 6.57 204.69) = 100.000% kept HG2 MET 92 - HD2 PRO 52 6.95 +/- 1.28 0.503% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HD2 PRO 52 12.53 +/- 1.20 0.008% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HD2 PRO 52 15.12 +/- 1.07 0.003% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HD2 PRO 52 14.24 +/- 0.65 0.003% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HD2 PRO 52 28.59 +/- 1.03 0.000% * 0.0942% (0.95 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HD2 PRO 52 33.12 +/- 0.68 0.000% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.20 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 = 204.7: * O T HG3 PRO 52 - HD2 PRO 52 2.70 +/- 0.26 98.743% * 98.5427% (1.00 10.00 6.57 204.69) = 99.999% kept HB2 PRO 93 - HD2 PRO 52 5.83 +/- 0.49 1.243% * 0.0304% (0.31 1.00 0.02 0.55) = 0.000% T HG2 PRO 58 - HD2 PRO 52 12.33 +/- 0.76 0.014% * 0.9854% (1.00 10.00 0.02 0.02) = 0.000% T QB GLN 32 - HD2 PRO 52 25.86 +/- 0.78 0.000% * 0.1950% (0.20 10.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HD2 PRO 52 27.81 +/- 2.35 0.000% * 0.0977% (0.99 1.00 0.02 0.02) = 0.000% HB VAL 24 - HD2 PRO 52 22.84 +/- 0.99 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HD2 PRO 52 27.40 +/- 0.73 0.000% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HD2 PRO 52 35.92 +/- 3.23 0.000% * 0.0966% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.50 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 = 5.12, residual support = 204.7: * O T HB2 PRO 52 - HA PRO 52 2.45 +/- 0.21 99.997% * 99.5699% (1.00 10.00 5.12 204.69) = 100.000% kept T HG2 MET 96 - HA PRO 52 19.30 +/- 0.63 0.000% * 0.3737% (0.38 10.00 0.02 0.02) = 0.000% HB2 ASP- 62 - HA PRO 52 14.97 +/- 1.02 0.002% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 501 (1.84, 4.51, 65.44 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.12, residual support = 204.7: * O T HB3 PRO 52 - HA PRO 52 2.58 +/- 0.21 97.696% * 99.2796% (1.00 10.00 6.12 204.69) = 99.999% kept HG2 ARG+ 54 - HA PRO 52 6.00 +/- 0.72 1.121% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA PRO 52 5.55 +/- 0.36 1.177% * 0.0306% (0.31 1.00 0.02 0.55) = 0.000% T QB LYS+ 81 - HA PRO 52 18.60 +/- 0.91 0.001% * 0.1532% (0.15 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA PRO 52 14.96 +/- 1.51 0.003% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HA PRO 52 18.43 +/- 0.91 0.001% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA PRO 52 22.32 +/- 1.31 0.000% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA PRO 52 19.70 +/- 0.68 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA PRO 52 23.57 +/- 0.53 0.000% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 41 - HA PRO 52 24.01 +/- 0.41 0.000% * 0.0759% (0.76 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA PRO 52 24.13 +/- 0.61 0.000% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA PRO 52 25.95 +/- 1.77 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA PRO 52 25.77 +/- 0.58 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HA PRO 52 25.37 +/- 0.56 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 502 (2.32, 4.51, 65.44 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 204.7: * O T HG2 PRO 52 - HA PRO 52 3.94 +/- 0.04 96.475% * 99.6094% (1.00 10.00 5.98 204.69) = 99.998% kept HG2 MET 92 - HA PRO 52 9.31 +/- 2.18 3.112% * 0.0644% (0.65 1.00 0.02 0.02) = 0.002% QG GLU- 114 - HA PRO 52 10.96 +/- 1.06 0.248% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HA PRO 52 11.88 +/- 1.13 0.155% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HA PRO 52 18.29 +/- 0.77 0.010% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HA PRO 52 31.31 +/- 0.67 0.000% * 0.0942% (0.95 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA PRO 52 34.20 +/- 0.65 0.000% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.42 A, kept. Peak 503 (2.08, 4.51, 65.44 ppm): 8 chemical-shift based assignments, quality = 0.994, support = 0.0199, residual support = 203.4: * O T HG3 PRO 52 - HA PRO 52 3.91 +/- 0.04 95.783% * 43.4641% (1.00 10.00 0.02 204.69) = 99.374% kept T HG2 PRO 58 - HA PRO 52 9.78 +/- 1.19 0.489% * 43.4641% (1.00 10.00 0.02 0.02) = 0.507% HB2 PRO 93 - HA PRO 52 6.97 +/- 0.69 3.724% * 1.3415% (0.31 1.00 0.02 0.55) = 0.119% HB2 GLU- 14 - HA PRO 52 28.51 +/- 1.83 0.001% * 4.3079% (0.99 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA PRO 52 26.58 +/- 1.18 0.001% * 1.6313% (0.38 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HA PRO 52 36.06 +/- 2.82 0.000% * 4.2603% (0.98 1.00 0.02 0.02) = 0.000% HB VAL 24 - HA PRO 52 25.78 +/- 0.72 0.001% * 0.6706% (0.15 1.00 0.02 0.02) = 0.000% QB GLN 32 - HA PRO 52 27.34 +/- 0.62 0.001% * 0.8601% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 20 structures by 0.84 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 = 204.7: * O T HD2 PRO 52 - HA PRO 52 3.98 +/- 0.00 99.785% * 65.1229% (1.00 10.00 0.02 204.69) = 99.985% kept HA SER 48 - HA PRO 52 11.52 +/- 0.49 0.177% * 4.7289% (0.73 1.00 0.02 0.02) = 0.013% HA ALA 88 - HA PRO 52 19.45 +/- 1.01 0.008% * 6.0116% (0.92 1.00 0.02 0.02) = 0.001% QB SER 85 - HA PRO 52 19.80 +/- 1.08 0.007% * 3.1699% (0.49 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HA PRO 52 20.71 +/- 0.81 0.005% * 3.6870% (0.57 1.00 0.02 0.02) = 0.000% HA VAL 18 - HA PRO 52 19.12 +/- 0.71 0.008% * 1.8107% (0.28 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HA PRO 52 24.55 +/- 0.89 0.002% * 3.1699% (0.49 1.00 0.02 0.02) = 0.000% HA ALA 120 - HA PRO 52 21.32 +/- 0.91 0.004% * 1.2888% (0.20 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HA PRO 52 23.92 +/- 0.81 0.002% * 2.2214% (0.34 1.00 0.02 0.02) = 0.000% HA GLN 32 - HA PRO 52 30.02 +/- 0.54 0.001% * 6.1604% (0.95 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HA PRO 52 29.58 +/- 0.57 0.001% * 1.6239% (0.25 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HA PRO 52 30.89 +/- 0.59 0.000% * 1.0048% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 20 structures by 0.82 A, eliminated. Peak unassigned. Peak 505 (4.51, 2.63, 32.81 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.12, residual support = 204.7: * O T HA PRO 52 - HB2 PRO 52 2.45 +/- 0.21 99.685% * 99.4915% (1.00 10.00 5.12 204.69) = 100.000% kept HA LYS+ 111 - HB2 PRO 52 7.39 +/- 1.08 0.167% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 91 - HB2 PRO 52 10.36 +/- 1.86 0.067% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HA VAL 107 - HG2 MET 96 8.82 +/- 0.91 0.063% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB2 PRO 52 12.04 +/- 0.64 0.009% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% T HA PRO 52 - HG2 MET 96 19.30 +/- 0.63 0.000% * 0.2923% (0.29 10.00 0.02 0.02) = 0.000% HA TRP 27 - HG2 MET 96 13.64 +/- 0.84 0.004% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA LYS+ 111 - HG2 MET 96 16.06 +/- 0.79 0.002% * 0.0189% (0.19 1.00 0.02 0.02) = 0.000% HA ALA 91 - HG2 MET 96 15.55 +/- 0.65 0.002% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% HA TRP 27 - HB2 PRO 52 22.96 +/- 1.27 0.000% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.03 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 = 6.12, residual support = 204.7: * O T HB3 PRO 52 - HB2 PRO 52 1.75 +/- 0.00 98.445% * 98.7825% (1.00 10.00 6.12 204.69) = 100.000% kept HG2 PRO 93 - HB2 PRO 52 4.39 +/- 0.87 0.961% * 0.0305% (0.31 1.00 0.02 0.55) = 0.000% HG12 ILE 103 - HG2 MET 96 4.59 +/- 0.61 0.453% * 0.0260% (0.26 1.00 0.02 9.43) = 0.000% HB ILE 103 - HG2 MET 96 6.04 +/- 0.52 0.069% * 0.0119% (0.12 1.00 0.02 9.43) = 0.000% HB VAL 41 - HG2 MET 96 6.95 +/- 0.93 0.037% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 PRO 52 8.02 +/- 0.68 0.013% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 MET 96 7.91 +/- 0.78 0.014% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HG2 MET 96 17.49 +/- 0.92 0.000% * 0.2902% (0.29 10.00 0.02 0.02) = 0.000% QB LYS+ 102 - HG2 MET 96 9.15 +/- 0.56 0.005% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HB2 PRO 52 17.86 +/- 1.51 0.000% * 0.1524% (0.15 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 PRO 52 13.58 +/- 1.88 0.001% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 MET 96 16.51 +/- 0.54 0.000% * 0.0448% (0.05 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG2 MET 96 15.08 +/- 0.51 0.000% * 0.0164% (0.17 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HB2 PRO 52 18.67 +/- 0.98 0.000% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG2 MET 96 16.85 +/- 0.86 0.000% * 0.0290% (0.29 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG2 MET 96 14.10 +/- 0.49 0.000% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG2 MET 96 13.96 +/- 0.82 0.000% * 0.0072% (0.07 1.00 0.02 0.02) = 0.000% HG LEU 123 - HB2 PRO 52 22.21 +/- 1.39 0.000% * 0.0988% (1.00 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 PRO 52 18.59 +/- 0.76 0.000% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HB2 PRO 52 22.15 +/- 0.62 0.000% * 0.0886% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 41 - HB2 PRO 52 23.09 +/- 1.05 0.000% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 MET 96 18.54 +/- 2.22 0.000% * 0.0130% (0.13 1.00 0.02 0.02) = 0.000% HB ILE 103 - HB2 PRO 52 22.59 +/- 0.62 0.000% * 0.0406% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 MET 96 16.93 +/- 1.06 0.000% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 PRO 52 26.13 +/- 1.92 0.000% * 0.0443% (0.45 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 MET 96 21.29 +/- 0.85 0.000% * 0.0109% (0.11 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 PRO 52 25.44 +/- 1.05 0.000% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HB2 PRO 52 24.13 +/- 0.58 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.51 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 = 6.07, residual support = 204.7: * O T HG2 PRO 52 - HB2 PRO 52 2.71 +/- 0.30 93.197% * 99.2053% (1.00 10.00 6.07 204.69) = 99.995% kept HG2 MET 92 - HB2 PRO 52 7.64 +/- 2.65 6.694% * 0.0642% (0.65 1.00 0.02 0.02) = 0.005% QG GLU- 114 - HB2 PRO 52 9.88 +/- 1.11 0.063% * 0.0720% (0.73 1.00 0.02 0.02) = 0.000% T HG2 PRO 52 - HG2 MET 96 17.37 +/- 0.93 0.002% * 0.2914% (0.29 10.00 0.02 0.02) = 0.000% QG GLU- 114 - HG2 MET 96 11.30 +/- 0.93 0.023% * 0.0212% (0.21 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HB2 PRO 52 12.76 +/- 0.98 0.012% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HB2 PRO 52 18.23 +/- 1.34 0.001% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HG2 MET 96 15.51 +/- 0.73 0.003% * 0.0189% (0.19 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HG2 MET 96 18.55 +/- 0.90 0.001% * 0.0233% (0.24 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HG2 MET 96 19.23 +/- 0.89 0.001% * 0.0189% (0.19 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HG2 MET 96 20.55 +/- 0.96 0.001% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HG2 MET 96 18.09 +/- 0.81 0.001% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HB2 PRO 52 30.70 +/- 1.50 0.000% * 0.0938% (0.95 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HB2 PRO 52 33.71 +/- 1.12 0.000% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.10 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 = 6.05, residual support = 204.7: * O T HG3 PRO 52 - HB2 PRO 52 2.50 +/- 0.27 99.123% * 98.0617% (1.00 10.00 6.05 204.69) = 100.000% kept HB2 PRO 93 - HB2 PRO 52 6.44 +/- 1.12 0.843% * 0.0303% (0.31 1.00 0.02 0.55) = 0.000% T HG2 PRO 58 - HB2 PRO 52 10.58 +/- 1.07 0.020% * 0.9806% (1.00 10.00 0.02 0.02) = 0.000% T HG2 PRO 58 - HG2 MET 96 17.48 +/- 0.96 0.001% * 0.2881% (0.29 10.00 0.02 0.02) = 0.000% T HG3 PRO 52 - HG2 MET 96 17.94 +/- 1.11 0.001% * 0.2881% (0.29 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HG2 MET 96 13.41 +/- 0.45 0.005% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% QB GLN 32 - HG2 MET 96 13.97 +/- 0.84 0.004% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HG2 MET 96 19.15 +/- 1.23 0.001% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HG2 MET 96 22.75 +/- 2.27 0.000% * 0.0286% (0.29 1.00 0.02 0.02) = 0.000% HB VAL 24 - HG2 MET 96 17.07 +/- 0.96 0.001% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HB2 PRO 52 29.01 +/- 2.30 0.000% * 0.0972% (0.99 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HB2 PRO 52 26.82 +/- 1.13 0.000% * 0.0368% (0.38 1.00 0.02 0.02) = 0.000% HB VAL 24 - HB2 PRO 52 25.07 +/- 1.52 0.000% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% QB GLN 32 - HB2 PRO 52 26.73 +/- 1.15 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HB2 PRO 52 36.78 +/- 3.17 0.000% * 0.0961% (0.98 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HG2 MET 96 31.05 +/- 2.69 0.000% * 0.0282% (0.29 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 510 (3.98, 2.63, 32.81 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 6.61, residual support = 204.7: * O T HD2 PRO 52 - HB2 PRO 52 3.97 +/- 0.09 99.494% * 99.0230% (1.00 10.00 6.61 204.69) = 100.000% kept HA SER 48 - HB2 PRO 52 12.00 +/- 0.56 0.134% * 0.0719% (0.73 1.00 0.02 0.02) = 0.000% T HD2 PRO 52 - HG2 MET 96 18.57 +/- 0.65 0.010% * 0.2909% (0.29 10.00 0.02 0.02) = 0.000% HA GLN 32 - HG2 MET 96 13.95 +/- 0.93 0.061% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG2 MET 96 13.99 +/- 0.73 0.056% * 0.0269% (0.27 1.00 0.02 0.02) = 0.000% HA ALA 88 - HB2 PRO 52 17.82 +/- 1.59 0.014% * 0.0914% (0.92 1.00 0.02 0.02) = 0.000% QB SER 85 - HG2 MET 96 14.32 +/- 0.52 0.047% * 0.0142% (0.14 1.00 0.02 0.02) = 0.000% QB SER 85 - HB2 PRO 52 18.63 +/- 1.63 0.011% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HA VAL 18 - HG2 MET 96 14.78 +/- 0.74 0.040% * 0.0081% (0.08 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HB2 PRO 52 21.40 +/- 0.89 0.004% * 0.0561% (0.57 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG2 MET 96 16.42 +/- 1.02 0.022% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% HA VAL 18 - HB2 PRO 52 19.43 +/- 1.04 0.008% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HG2 MET 96 16.25 +/- 0.94 0.024% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HG2 MET 96 19.03 +/- 0.70 0.009% * 0.0165% (0.17 1.00 0.02 0.02) = 0.000% HA ALA 120 - HG2 MET 96 16.02 +/- 0.58 0.024% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% HA SER 48 - HG2 MET 96 20.10 +/- 0.49 0.006% * 0.0211% (0.21 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB2 PRO 52 22.97 +/- 1.57 0.003% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HG2 MET 96 16.51 +/- 0.93 0.021% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG2 MET 96 20.34 +/- 1.59 0.007% * 0.0142% (0.14 1.00 0.02 0.02) = 0.000% HA ALA 120 - HB2 PRO 52 21.05 +/- 0.99 0.005% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 PRO 52 25.16 +/- 1.07 0.002% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HA GLN 32 - HB2 PRO 52 29.25 +/- 1.10 0.001% * 0.0937% (0.95 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HB2 PRO 52 29.00 +/- 1.27 0.001% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HB2 PRO 52 30.42 +/- 1.12 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 511 (4.51, 1.84, 32.81 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.12, residual support = 204.7: * O T HA PRO 52 - HB3 PRO 52 2.58 +/- 0.21 99.436% * 99.6990% (1.00 10.00 6.12 204.69) = 100.000% kept HA LYS+ 111 - HB3 PRO 52 7.37 +/- 1.35 0.418% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 91 - HB3 PRO 52 9.97 +/- 1.25 0.037% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB3 PRO 52 11.69 +/- 1.13 0.017% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA ALA 91 - QB LYS+ 81 9.33 +/- 1.56 0.082% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% T HA PRO 52 - QB LYS+ 81 18.60 +/- 0.91 0.001% * 0.1144% (0.11 10.00 0.02 0.02) = 0.000% HA TRP 27 - QB LYS+ 81 12.32 +/- 0.31 0.009% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HA TRP 27 - HB3 PRO 52 22.41 +/- 0.45 0.000% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% HA LYS+ 111 - QB LYS+ 81 21.86 +/- 0.67 0.000% * 0.0074% (0.07 1.00 0.02 0.02) = 0.000% HA VAL 107 - QB LYS+ 81 19.62 +/- 0.62 0.001% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 512 (2.63, 1.84, 32.81 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.12, residual support = 204.7: * O T HB2 PRO 52 - HB3 PRO 52 1.75 +/- 0.00 99.999% * 99.4073% (1.00 10.00 6.12 204.69) = 100.000% kept T HG2 MET 96 - HB3 PRO 52 17.49 +/- 0.92 0.000% * 0.3731% (0.38 10.00 0.02 0.02) = 0.000% HB2 ASP- 62 - HB3 PRO 52 15.28 +/- 1.49 0.000% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% T HB2 PRO 52 - QB LYS+ 81 17.86 +/- 1.51 0.000% * 0.1140% (0.11 10.00 0.02 0.02) = 0.000% T HG2 MET 96 - QB LYS+ 81 16.51 +/- 0.54 0.000% * 0.0428% (0.04 10.00 0.02 0.02) = 0.000% HB2 ASP- 62 - QB LYS+ 81 24.05 +/- 0.53 0.000% * 0.0065% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 0 structures by 0.00 A, kept. Peak 513 (1.84, 1.84, 32.81 ppm): 2 diagonal assignments: * HB3 PRO 52 - HB3 PRO 52 (1.00) kept QB LYS+ 81 - QB LYS+ 81 (0.02) kept Peak 514 (2.32, 1.84, 32.81 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.14, residual support = 204.7: * O T HG2 PRO 52 - HB3 PRO 52 2.51 +/- 0.28 95.507% * 99.4355% (1.00 10.00 6.14 204.69) = 99.997% kept HG2 MET 92 - HB3 PRO 52 7.38 +/- 2.18 4.219% * 0.0643% (0.65 1.00 0.02 0.02) = 0.003% QG GLU- 114 - HB3 PRO 52 9.71 +/- 1.54 0.041% * 0.0722% (0.73 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - QB LYS+ 81 7.20 +/- 0.25 0.206% * 0.0091% (0.09 1.00 0.02 1.54) = 0.000% T HG2 PRO 52 - QB LYS+ 81 15.71 +/- 1.20 0.002% * 0.1141% (0.11 10.00 0.02 0.02) = 0.000% HB2 PRO 58 - HB3 PRO 52 12.58 +/- 1.46 0.007% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HG2 MET 92 - QB LYS+ 81 12.33 +/- 1.97 0.010% * 0.0074% (0.07 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HB3 PRO 52 17.77 +/- 0.56 0.001% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - QB LYS+ 81 13.47 +/- 0.74 0.005% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% QG GLU- 114 - QB LYS+ 81 19.66 +/- 0.85 0.000% * 0.0083% (0.08 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HB3 PRO 52 30.15 +/- 0.45 0.000% * 0.0941% (0.95 1.00 0.02 0.02) = 0.000% T HB2 PRO 58 - QB LYS+ 81 23.73 +/- 0.67 0.000% * 0.0176% (0.02 10.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HB3 PRO 52 33.19 +/- 0.85 0.000% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - QB LYS+ 81 24.34 +/- 0.84 0.000% * 0.0074% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 3.28 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 = 204.7: * O T HG3 PRO 52 - HB3 PRO 52 2.65 +/- 0.26 98.315% * 98.1909% (1.00 10.00 6.12 204.69) = 99.995% kept T HB2 PRO 93 - HB3 PRO 52 5.95 +/- 0.94 1.483% * 0.3031% (0.31 10.00 0.02 0.55) = 0.005% T HG2 PRO 58 - HB3 PRO 52 10.41 +/- 1.54 0.049% * 0.9819% (1.00 10.00 0.02 0.02) = 0.000% T HG3 PRO 52 - QB LYS+ 81 16.22 +/- 1.61 0.003% * 0.1126% (0.11 10.00 0.02 0.02) = 0.000% HB VAL 24 - QB LYS+ 81 8.10 +/- 0.54 0.144% * 0.0017% (0.02 1.00 0.02 0.02) = 0.000% T HG2 PRO 58 - QB LYS+ 81 22.75 +/- 0.74 0.000% * 0.1126% (0.11 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - QB LYS+ 81 14.28 +/- 0.53 0.005% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HB3 PRO 52 28.55 +/- 1.80 0.000% * 0.0973% (0.99 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HB3 PRO 52 26.44 +/- 1.62 0.000% * 0.0369% (0.38 1.00 0.02 0.02) = 0.000% QB GLN 32 - QB LYS+ 81 16.62 +/- 0.33 0.002% * 0.0022% (0.02 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - QB LYS+ 81 23.84 +/- 2.07 0.000% * 0.0112% (0.11 1.00 0.02 0.02) = 0.000% HB VAL 24 - HB3 PRO 52 24.54 +/- 0.62 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% QB GLN 32 - HB3 PRO 52 26.24 +/- 0.67 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HB3 PRO 52 36.42 +/- 2.86 0.000% * 0.0962% (0.98 1.00 0.02 0.02) = 0.000% HG2 MET 11 - QB LYS+ 81 32.17 +/- 3.01 0.000% * 0.0110% (0.11 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - QB LYS+ 81 27.94 +/- 0.68 0.000% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.88 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 = 0.996, support = 0.0199, residual support = 203.8: * O T HD2 PRO 52 - HB3 PRO 52 3.92 +/- 0.09 55.460% * 32.6192% (1.00 10.00 0.02 204.69) = 99.578% kept QB SER 85 - QB LYS+ 81 4.52 +/- 0.49 26.895% * 0.1821% (0.06 1.00 0.02 0.02) = 0.270% HB2 SER 82 - QB LYS+ 81 5.00 +/- 0.66 16.595% * 0.1276% (0.04 1.00 0.02 19.48) = 0.117% HA ALA 88 - QB LYS+ 81 7.98 +/- 0.50 0.810% * 0.3454% (0.11 1.00 0.02 0.02) = 0.015% HA SER 48 - HB3 PRO 52 11.71 +/- 0.44 0.080% * 2.3686% (0.73 1.00 0.02 0.02) = 0.010% T HD2 PRO 52 - QB LYS+ 81 15.43 +/- 1.01 0.017% * 3.7418% (0.11 10.00 0.02 0.02) = 0.003% HA SER 48 - QB LYS+ 81 11.48 +/- 0.60 0.094% * 0.2717% (0.08 1.00 0.02 0.02) = 0.001% HA ALA 88 - HB3 PRO 52 17.41 +/- 0.98 0.008% * 3.0111% (0.92 1.00 0.02 0.02) = 0.001% T HA GLN 32 - QB LYS+ 81 19.25 +/- 0.25 0.004% * 3.5396% (0.11 10.00 0.02 0.02) = 0.001% T HA GLN 32 - HB3 PRO 52 28.70 +/- 0.75 0.000% * 30.8564% (0.95 10.00 0.02 0.02) = 0.001% QB SER 85 - HB3 PRO 52 18.23 +/- 1.08 0.006% * 1.5877% (0.49 1.00 0.02 0.02) = 0.001% T HA GLU- 29 - QB LYS+ 81 16.63 +/- 0.34 0.010% * 0.9330% (0.03 10.00 0.02 0.02) = 0.000% HA LYS+ 65 - HB3 PRO 52 21.06 +/- 1.21 0.002% * 1.8467% (0.57 1.00 0.02 0.02) = 0.000% HA VAL 18 - HB3 PRO 52 18.96 +/- 1.10 0.004% * 0.9069% (0.28 1.00 0.02 0.02) = 0.000% T HA GLU- 29 - HB3 PRO 52 28.45 +/- 0.56 0.000% * 8.1337% (0.25 10.00 0.02 0.02) = 0.000% HB2 SER 82 - HB3 PRO 52 22.48 +/- 0.77 0.002% * 1.1127% (0.34 1.00 0.02 0.02) = 0.000% HA ALA 120 - HB3 PRO 52 20.79 +/- 1.55 0.003% * 0.6455% (0.20 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB3 PRO 52 24.75 +/- 1.20 0.001% * 1.5877% (0.49 1.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HB3 PRO 52 29.88 +/- 0.79 0.000% * 5.0330% (0.15 10.00 0.02 0.02) = 0.000% T HA LYS+ 33 - QB LYS+ 81 21.54 +/- 0.28 0.002% * 0.5773% (0.02 10.00 0.02 0.02) = 0.000% HA VAL 18 - QB LYS+ 81 18.74 +/- 0.34 0.005% * 0.1040% (0.03 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - QB LYS+ 81 25.15 +/- 0.39 0.001% * 0.2118% (0.06 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QB LYS+ 81 25.28 +/- 0.53 0.001% * 0.1821% (0.06 1.00 0.02 0.02) = 0.000% HA ALA 120 - QB LYS+ 81 28.30 +/- 0.48 0.000% * 0.0740% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 20 structures by 0.75 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 = 204.7: * O T HA PRO 52 - HG2 PRO 52 3.94 +/- 0.04 95.712% * 99.8323% (1.00 10.00 5.98 204.69) = 99.998% kept HA ALA 91 - HG2 PRO 52 8.02 +/- 1.39 3.197% * 0.0308% (0.31 1.00 0.02 0.02) = 0.001% HA LYS+ 111 - HG2 PRO 52 9.17 +/- 1.41 0.978% * 0.0646% (0.65 1.00 0.02 0.02) = 0.001% HA VAL 107 - HG2 PRO 52 12.49 +/- 0.99 0.109% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% HA TRP 27 - HG2 PRO 52 21.52 +/- 0.87 0.004% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.06 A, kept. Peak 518 (2.63, 2.32, 28.73 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.07, residual support = 204.7: * O T HB2 PRO 52 - HG2 PRO 52 2.71 +/- 0.30 99.996% * 99.5699% (1.00 10.00 6.07 204.69) = 100.000% kept T HG2 MET 96 - HG2 PRO 52 17.37 +/- 0.93 0.002% * 0.3737% (0.38 10.00 0.02 0.02) = 0.000% HB2 ASP- 62 - HG2 PRO 52 16.67 +/- 1.12 0.003% * 0.0564% (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 519 (1.84, 2.32, 28.73 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.14, residual support = 204.7: * O T HB3 PRO 52 - HG2 PRO 52 2.51 +/- 0.28 87.267% * 99.2796% (1.00 10.00 6.14 204.69) = 99.995% kept HG2 PRO 93 - HG2 PRO 52 4.01 +/- 1.13 12.613% * 0.0306% (0.31 1.00 0.02 0.55) = 0.004% HG2 ARG+ 54 - HG2 PRO 52 8.39 +/- 0.52 0.089% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 PRO 52 11.25 +/- 1.54 0.027% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 PRO 52 15.71 +/- 1.20 0.002% * 0.1532% (0.15 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG2 PRO 52 19.47 +/- 1.01 0.000% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG2 PRO 52 21.59 +/- 0.74 0.000% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 PRO 52 19.03 +/- 1.14 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HB VAL 41 - HG2 PRO 52 22.51 +/- 0.69 0.000% * 0.0759% (0.76 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG2 PRO 52 23.35 +/- 1.54 0.000% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG2 PRO 52 22.18 +/- 0.89 0.000% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 PRO 52 26.70 +/- 1.91 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG2 PRO 52 24.71 +/- 0.89 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HG2 PRO 52 23.91 +/- 0.79 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 520 (2.32, 2.32, 28.73 ppm): 1 diagonal assignment: * HG2 PRO 52 - HG2 PRO 52 (1.00) kept Peak 521 (2.08, 2.32, 28.73 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 204.7: * O T HG3 PRO 52 - HG2 PRO 52 1.75 +/- 0.00 99.851% * 98.7160% (1.00 10.00 5.98 204.69) = 100.000% kept HB2 PRO 93 - HG2 PRO 52 5.59 +/- 0.81 0.148% * 0.0305% (0.31 1.00 0.02 0.55) = 0.000% T HG2 PRO 58 - HG2 PRO 52 12.13 +/- 1.27 0.001% * 0.9872% (1.00 10.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HG2 PRO 52 28.53 +/- 1.87 0.000% * 0.0978% (0.99 1.00 0.02 0.02) = 0.000% HB VAL 24 - HG2 PRO 52 23.08 +/- 1.10 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HG2 PRO 52 27.29 +/- 1.18 0.000% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% QB GLN 32 - HG2 PRO 52 25.69 +/- 0.88 0.000% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HG2 PRO 52 36.67 +/- 2.99 0.000% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 2.40 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 = 204.7: * O T HD2 PRO 52 - HG2 PRO 52 2.47 +/- 0.26 99.971% * 99.4673% (1.00 10.00 6.57 204.69) = 100.000% kept HA SER 48 - HG2 PRO 52 10.16 +/- 0.54 0.024% * 0.0722% (0.73 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG2 PRO 52 15.78 +/- 0.98 0.002% * 0.0918% (0.92 1.00 0.02 0.02) = 0.000% QB SER 85 - HG2 PRO 52 16.63 +/- 1.19 0.002% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% HA VAL 18 - HG2 PRO 52 19.09 +/- 0.86 0.001% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HG2 PRO 52 21.96 +/- 0.88 0.000% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG2 PRO 52 20.82 +/- 1.11 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG2 PRO 52 25.31 +/- 0.98 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% HA GLN 32 - HG2 PRO 52 28.21 +/- 0.82 0.000% * 0.0941% (0.95 1.00 0.02 0.02) = 0.000% HA ALA 120 - HG2 PRO 52 22.27 +/- 1.24 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HG2 PRO 52 27.66 +/- 0.90 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HG2 PRO 52 29.58 +/- 0.90 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.19 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 = 5.96, residual support = 204.7: * O T HA PRO 52 - HG3 PRO 52 3.91 +/- 0.04 95.433% * 98.8988% (1.00 10.00 5.96 204.69) = 99.994% kept T HA PRO 52 - HG2 PRO 58 9.78 +/- 1.19 0.489% * 0.8007% (0.81 10.00 0.02 0.02) = 0.004% HA ALA 91 - HG3 PRO 52 8.52 +/- 1.80 2.059% * 0.0305% (0.31 1.00 0.02 0.02) = 0.001% HA LYS+ 111 - HG3 PRO 52 9.12 +/- 1.48 0.934% * 0.0640% (0.65 1.00 0.02 0.02) = 0.001% HA LYS+ 111 - HG2 PRO 58 8.90 +/- 0.83 0.835% * 0.0518% (0.52 1.00 0.02 0.02) = 0.000% HA VAL 107 - HG2 PRO 58 11.67 +/- 0.80 0.151% * 0.0158% (0.16 1.00 0.02 0.02) = 0.000% HA VAL 107 - HG3 PRO 52 12.85 +/- 0.91 0.082% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HA ALA 91 - HG2 PRO 58 17.77 +/- 0.89 0.011% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% HA TRP 27 - HG3 PRO 52 22.22 +/- 1.41 0.003% * 0.0520% (0.53 1.00 0.02 0.02) = 0.000% HA TRP 27 - HG2 PRO 58 22.30 +/- 0.83 0.003% * 0.0421% (0.43 1.00 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.37 A, kept. Peak 524 (2.63, 2.08, 28.73 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.05, residual support = 204.7: * O T HB2 PRO 52 - HG3 PRO 52 2.50 +/- 0.27 99.217% * 98.4337% (1.00 10.00 6.05 204.69) = 99.999% kept HB2 ASP- 62 - HG2 PRO 58 5.84 +/- 0.57 0.760% * 0.0451% (0.46 1.00 0.02 0.02) = 0.000% T HB2 PRO 52 - HG2 PRO 58 10.58 +/- 1.07 0.020% * 0.7969% (0.81 10.00 0.02 0.02) = 0.000% T HG2 MET 96 - HG3 PRO 52 17.94 +/- 1.11 0.001% * 0.3694% (0.38 10.00 0.02 0.02) = 0.000% T HG2 MET 96 - HG2 PRO 58 17.48 +/- 0.96 0.001% * 0.2991% (0.30 10.00 0.02 0.02) = 0.000% HB2 ASP- 62 - HG3 PRO 52 17.02 +/- 0.99 0.001% * 0.0557% (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 525 (1.84, 2.08, 28.73 ppm): 28 chemical-shift based assignments, quality = 1.0, support = 6.12, residual support = 204.6: * O T HB3 PRO 52 - HG3 PRO 52 2.65 +/- 0.26 92.757% * 97.4419% (1.00 10.00 6.12 204.69) = 99.976% kept T HG2 PRO 93 - HG3 PRO 52 4.66 +/- 0.94 6.921% * 0.3008% (0.31 10.00 0.02 0.55) = 0.023% T HB3 PRO 52 - HG2 PRO 58 10.41 +/- 1.54 0.046% * 0.7889% (0.81 10.00 0.02 0.02) = 0.000% T HG2 PRO 93 - HG2 PRO 58 9.84 +/- 0.58 0.042% * 0.2435% (0.25 10.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 PRO 52 8.64 +/- 0.43 0.091% * 0.0366% (0.38 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 PRO 58 9.76 +/- 1.07 0.070% * 0.0296% (0.30 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG2 PRO 58 10.47 +/- 0.73 0.033% * 0.0447% (0.46 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG2 PRO 58 13.63 +/- 0.76 0.006% * 0.0789% (0.81 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 PRO 52 11.66 +/- 1.82 0.021% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG3 PRO 52 16.22 +/- 1.61 0.002% * 0.1503% (0.15 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 PRO 58 15.06 +/- 0.74 0.003% * 0.0269% (0.28 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 PRO 58 17.53 +/- 1.66 0.001% * 0.0354% (0.36 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 PRO 52 19.83 +/- 0.98 0.001% * 0.0552% (0.57 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 PRO 58 22.75 +/- 0.74 0.000% * 0.1217% (0.12 10.00 0.02 0.02) = 0.000% HB VAL 41 - HG2 PRO 58 20.29 +/- 0.84 0.001% * 0.0603% (0.62 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG2 PRO 58 21.31 +/- 0.84 0.000% * 0.0707% (0.73 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 PRO 52 22.13 +/- 0.91 0.000% * 0.0874% (0.90 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 PRO 52 19.44 +/- 1.02 0.001% * 0.0332% (0.34 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 PRO 52 23.70 +/- 1.43 0.000% * 0.0974% (1.00 1.00 0.02 0.02) = 0.000% HB VAL 41 - HG3 PRO 52 23.14 +/- 1.06 0.000% * 0.0745% (0.76 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG3 PRO 52 22.68 +/- 1.00 0.000% * 0.0401% (0.41 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG2 PRO 58 21.92 +/- 0.77 0.000% * 0.0324% (0.33 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG2 PRO 58 22.05 +/- 0.80 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 PRO 58 21.56 +/- 0.95 0.000% * 0.0156% (0.16 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 PRO 52 27.19 +/- 1.99 0.000% * 0.0437% (0.45 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HG2 PRO 58 22.19 +/- 0.78 0.000% * 0.0122% (0.12 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG3 PRO 52 25.32 +/- 1.04 0.000% * 0.0243% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HG3 PRO 52 24.35 +/- 0.83 0.000% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 0 structures by 0.10 A, kept. Peak 526 (2.32, 2.08, 28.73 ppm): 14 chemical-shift based assignments, quality = 0.98, support = 5.93, residual support = 203.3: * O T HG2 PRO 52 - HG3 PRO 52 1.75 +/- 0.00 83.547% * 86.8129% (1.00 10.00 5.98 204.69) = 97.748% kept O T HB2 PRO 58 - HG2 PRO 58 2.34 +/- 0.14 15.406% * 10.8440% (0.12 10.00 4.00 144.51) = 2.252% kept HG2 MET 92 - HG3 PRO 52 6.16 +/- 2.06 1.038% * 0.0562% (0.65 1.00 0.02 0.02) = 0.001% T HG2 PRO 52 - HG2 PRO 58 12.13 +/- 1.27 0.001% * 0.7028% (0.81 10.00 0.02 0.02) = 0.000% QG GLU- 114 - HG2 PRO 58 9.18 +/- 1.19 0.006% * 0.0510% (0.59 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HG3 PRO 52 11.06 +/- 1.44 0.002% * 0.0630% (0.73 1.00 0.02 0.02) = 0.000% T HB2 PRO 58 - HG3 PRO 52 14.46 +/- 0.81 0.000% * 0.1339% (0.15 10.00 0.02 0.02) = 0.000% HG2 MET 92 - HG2 PRO 58 16.15 +/- 1.63 0.000% * 0.0455% (0.52 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HG3 PRO 52 16.82 +/- 1.49 0.000% * 0.0695% (0.80 1.00 0.02 0.02) = 0.000% T HG3 GLU- 36 - HG2 PRO 58 29.67 +/- 1.03 0.000% * 0.4547% (0.52 10.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HG2 PRO 58 21.20 +/- 1.09 0.000% * 0.0563% (0.65 1.00 0.02 0.02) = 0.000% T HG3 GLU- 36 - HG3 PRO 52 33.61 +/- 1.12 0.000% * 0.5616% (0.65 10.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HG3 PRO 52 29.54 +/- 1.63 0.000% * 0.0821% (0.95 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HG2 PRO 58 31.51 +/- 0.82 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 = 204.7: * O T HD2 PRO 52 - HG3 PRO 52 2.70 +/- 0.26 99.922% * 96.1754% (1.00 10.00 6.57 204.69) = 100.000% kept T HD2 PRO 52 - HG2 PRO 58 12.33 +/- 0.76 0.014% * 0.7786% (0.81 10.00 0.02 0.02) = 0.000% HA SER 48 - HG3 PRO 52 10.65 +/- 0.81 0.028% * 0.0698% (0.73 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HG2 PRO 58 12.64 +/- 0.27 0.011% * 0.0441% (0.46 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 PRO 52 16.28 +/- 1.43 0.002% * 0.0888% (0.92 1.00 0.02 0.02) = 0.000% HA SER 48 - HG2 PRO 58 16.61 +/- 1.07 0.002% * 0.0565% (0.59 1.00 0.02 0.02) = 0.000% HA ALA 120 - HG2 PRO 58 13.07 +/- 0.31 0.009% * 0.0154% (0.16 1.00 0.02 0.02) = 0.000% HA VAL 18 - HG2 PRO 58 14.19 +/- 0.57 0.006% * 0.0216% (0.23 1.00 0.02 0.02) = 0.000% T HA GLN 32 - HG2 PRO 58 27.00 +/- 1.00 0.000% * 0.7365% (0.77 10.00 0.02 0.02) = 0.000% QB SER 85 - HG3 PRO 52 17.13 +/- 1.66 0.002% * 0.0468% (0.49 1.00 0.02 0.02) = 0.000% T HA GLN 32 - HG3 PRO 52 28.89 +/- 1.12 0.000% * 0.9098% (0.95 10.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG2 PRO 58 17.42 +/- 0.92 0.002% * 0.0379% (0.39 1.00 0.02 0.02) = 0.000% T HA GLU- 29 - HG2 PRO 58 27.54 +/- 0.97 0.000% * 0.1941% (0.20 10.00 0.02 0.02) = 0.000% T HA GLU- 29 - HG3 PRO 52 28.37 +/- 1.34 0.000% * 0.2398% (0.25 10.00 0.02 0.02) = 0.000% HA VAL 18 - HG3 PRO 52 19.71 +/- 1.34 0.001% * 0.0267% (0.28 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HG3 PRO 52 22.43 +/- 1.06 0.000% * 0.0545% (0.57 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG2 PRO 58 24.04 +/- 0.75 0.000% * 0.0719% (0.75 1.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HG2 PRO 58 26.74 +/- 0.87 0.000% * 0.1201% (0.12 10.00 0.02 0.02) = 0.000% HB2 SER 82 - HG3 PRO 52 21.47 +/- 1.63 0.000% * 0.0328% (0.34 1.00 0.02 0.02) = 0.000% QB SER 85 - HG2 PRO 58 23.60 +/- 0.73 0.000% * 0.0379% (0.39 1.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HG3 PRO 52 30.26 +/- 1.14 0.000% * 0.1484% (0.15 10.00 0.02 0.02) = 0.000% HA ALA 120 - HG3 PRO 52 22.58 +/- 1.08 0.000% * 0.0190% (0.20 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG3 PRO 52 25.85 +/- 1.40 0.000% * 0.0468% (0.49 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG2 PRO 58 26.72 +/- 1.07 0.000% * 0.0266% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 529 (4.17, 4.17, 63.73 ppm): 1 diagonal assignment: * HA CYS 53 - HA CYS 53 (1.00) kept Peak 530 (3.83, 4.17, 63.73 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 2.96, residual support = 43.2: * O T HB2 CYS 53 - HA CYS 53 2.95 +/- 0.15 97.832% * 99.5207% (1.00 10.00 2.96 43.18) = 99.999% kept HD3 PRO 52 - HA CYS 53 6.22 +/- 0.04 1.151% * 0.0684% (0.69 1.00 0.02 50.72) = 0.001% HD2 PRO 58 - HA CYS 53 6.49 +/- 0.52 1.013% * 0.0524% (0.53 1.00 0.02 0.02) = 0.001% T HB3 SER 82 - HA CYS 53 20.05 +/- 0.67 0.001% * 0.1970% (0.20 10.00 0.02 0.02) = 0.000% HA VAL 83 - HA CYS 53 17.85 +/- 0.63 0.002% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA CYS 53 22.40 +/- 0.77 0.001% * 0.0761% (0.76 1.00 0.02 0.02) = 0.000% HA GLU- 100 - HA CYS 53 26.21 +/- 0.63 0.000% * 0.0409% (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 531 (3.34, 4.17, 63.73 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.22, residual support = 43.2: * O T HB3 CYS 53 - HA CYS 53 2.48 +/- 0.15 93.393% * 99.5685% (1.00 10.00 3.22 43.18) = 99.994% kept HD3 PRO 93 - HA CYS 53 4.55 +/- 0.56 3.709% * 0.0942% (0.95 1.00 0.02 0.13) = 0.004% QB PHE 55 - HA CYS 53 4.73 +/- 0.48 2.669% * 0.0864% (0.87 1.00 0.02 0.02) = 0.002% HD2 ARG+ 54 - HA CYS 53 7.82 +/- 0.30 0.104% * 0.0987% (0.99 1.00 0.02 28.89) = 0.000% HB2 PHE 59 - HA CYS 53 7.83 +/- 0.93 0.125% * 0.0604% (0.61 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HA CYS 53 20.37 +/- 1.25 0.000% * 0.0919% (0.92 1.00 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 532 (4.17, 3.83, 34.62 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.96, residual support = 43.2: * O T HA CYS 53 - HB2 CYS 53 2.95 +/- 0.15 99.991% * 98.9901% (1.00 10.00 2.96 43.18) = 100.000% kept HA ILE 19 - HB2 CYS 53 16.33 +/- 0.86 0.004% * 0.0888% (0.90 1.00 0.02 0.02) = 0.000% T HA GLU- 25 - HB2 CYS 53 23.83 +/- 0.86 0.000% * 0.6800% (0.69 10.00 0.02 0.02) = 0.000% T HA SER 82 - HB2 CYS 53 19.23 +/- 0.75 0.001% * 0.1734% (0.18 10.00 0.02 0.02) = 0.000% HA GLU- 114 - HB2 CYS 53 16.60 +/- 0.58 0.003% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HA THR 26 - HB2 CYS 53 23.09 +/- 0.82 0.000% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.51 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 = 3.28, residual support = 43.2: * O T HB3 CYS 53 - HB2 CYS 53 1.75 +/- 0.00 99.505% * 99.5685% (1.00 10.00 3.28 43.18) = 100.000% kept HD3 PRO 93 - HB2 CYS 53 5.06 +/- 0.76 0.427% * 0.0942% (0.95 1.00 0.02 0.13) = 0.000% QB PHE 55 - HB2 CYS 53 6.44 +/- 0.25 0.042% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HB2 CYS 53 7.18 +/- 0.55 0.024% * 0.0987% (0.99 1.00 0.02 28.89) = 0.000% HB2 PHE 59 - HB2 CYS 53 10.09 +/- 0.81 0.003% * 0.0604% (0.61 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HB2 CYS 53 21.81 +/- 1.49 0.000% * 0.0919% (0.92 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 535 (4.17, 3.34, 34.62 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.22, residual support = 43.2: * O T HA CYS 53 - HB3 CYS 53 2.48 +/- 0.15 99.996% * 99.7562% (1.00 10.00 3.22 43.18) = 100.000% kept HA ILE 19 - HB3 CYS 53 15.93 +/- 0.81 0.002% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HB3 CYS 53 15.86 +/- 0.58 0.002% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA GLU- 25 - HB3 CYS 53 22.96 +/- 0.70 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HA SER 82 - HB3 CYS 53 18.34 +/- 0.65 0.001% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HA THR 26 - HB3 CYS 53 22.35 +/- 0.71 0.000% * 0.0486% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 536 (3.83, 3.34, 34.62 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.28, residual support = 43.2: * O T HB2 CYS 53 - HB3 CYS 53 1.75 +/- 0.00 99.911% * 99.6975% (1.00 10.00 3.28 43.18) = 100.000% kept HD3 PRO 52 - HB3 CYS 53 5.98 +/- 0.62 0.076% * 0.0685% (0.69 1.00 0.02 50.72) = 0.000% HD2 PRO 58 - HB3 CYS 53 8.15 +/- 0.76 0.012% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% HA VAL 83 - HB3 CYS 53 16.66 +/- 0.67 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HA GLN 30 - HB3 CYS 53 21.73 +/- 0.83 0.000% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HB3 CYS 53 18.49 +/- 0.70 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA GLU- 100 - HB3 CYS 53 26.58 +/- 0.85 0.000% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 537 (3.34, 3.34, 34.62 ppm): 1 diagonal assignment: * HB3 CYS 53 - HB3 CYS 53 (1.00) kept Peak 538 (4.11, 4.11, 59.18 ppm): 2 diagonal assignments: * HA ARG+ 54 - HA ARG+ 54 (1.00) kept HA LEU 115 - HA LEU 115 (0.19) kept Peak 539 (2.05, 4.11, 59.18 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 4.84, residual support = 160.7: * O T HB2 ARG+ 54 - HA ARG+ 54 2.76 +/- 0.09 96.879% * 98.6035% (1.00 10.00 4.84 160.75) = 99.999% kept HB ILE 119 - HA LEU 115 5.21 +/- 0.56 2.665% * 0.0263% (0.27 1.00 0.02 8.36) = 0.001% HB2 PRO 93 - HA ARG+ 54 7.38 +/- 0.65 0.338% * 0.0855% (0.87 1.00 0.02 0.02) = 0.000% HB VAL 108 - HA LEU 115 9.19 +/- 0.34 0.073% * 0.0301% (0.30 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HA LEU 115 14.73 +/- 0.78 0.004% * 0.3034% (0.31 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA LEU 115 10.77 +/- 0.59 0.029% * 0.0263% (0.27 1.00 0.02 0.02) = 0.000% HB VAL 108 - HA ARG+ 54 15.72 +/- 1.04 0.003% * 0.0977% (0.99 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA ARG+ 54 15.82 +/- 0.65 0.003% * 0.0855% (0.87 1.00 0.02 0.02) = 0.000% T HB2 GLU- 14 - HA ARG+ 54 24.01 +/- 1.87 0.000% * 0.1521% (0.15 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA ARG+ 54 21.86 +/- 1.38 0.000% * 0.0855% (0.87 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA LEU 115 19.71 +/- 0.67 0.001% * 0.0263% (0.27 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA ARG+ 54 22.70 +/- 1.53 0.000% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA LEU 115 17.10 +/- 1.54 0.002% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA LEU 115 21.38 +/- 0.35 0.000% * 0.0243% (0.25 1.00 0.02 0.02) = 0.000% T HB2 GLU- 14 - HA LEU 115 24.56 +/- 1.58 0.000% * 0.0468% (0.05 10.00 0.02 0.02) = 0.000% T HG2 MET 11 - HA ARG+ 54 31.25 +/- 2.65 0.000% * 0.1727% (0.18 10.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA ARG+ 54 22.26 +/- 1.17 0.000% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA LEU 115 21.79 +/- 0.81 0.000% * 0.0172% (0.17 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA ARG+ 54 30.93 +/- 1.27 0.000% * 0.0790% (0.80 1.00 0.02 0.02) = 0.000% T HG2 MET 11 - HA LEU 115 31.46 +/- 2.55 0.000% * 0.0531% (0.05 10.00 0.02 0.02) = 0.000% Distance limit 2.59 A violated in 0 structures by 0.16 A, kept. Peak 540 (1.86, 4.11, 59.18 ppm): 28 chemical-shift based assignments, quality = 1.0, support = 4.74, residual support = 160.7: * O T HG2 ARG+ 54 - HA ARG+ 54 2.47 +/- 0.49 98.512% * 96.1276% (1.00 10.00 4.74 160.75) = 99.999% kept T HB3 PRO 52 - HA ARG+ 54 7.55 +/- 0.33 0.262% * 0.3608% (0.38 10.00 0.02 0.02) = 0.001% HB ILE 56 - HA ARG+ 54 6.52 +/- 0.43 0.508% * 0.0395% (0.41 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA LEU 115 7.62 +/- 0.52 0.264% * 0.0295% (0.31 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA LEU 115 8.01 +/- 0.19 0.162% * 0.0247% (0.26 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA LEU 115 7.94 +/- 0.57 0.215% * 0.0122% (0.13 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HA LEU 115 12.09 +/- 1.48 0.023% * 0.1110% (0.12 10.00 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HA LEU 115 15.42 +/- 1.00 0.005% * 0.2958% (0.31 10.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HA ARG+ 54 18.82 +/- 0.68 0.001% * 0.8338% (0.87 10.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HA LEU 115 16.50 +/- 2.59 0.002% * 0.2932% (0.30 10.00 0.02 0.02) = 0.000% HG LEU 123 - HA LEU 115 10.76 +/- 0.86 0.028% * 0.0111% (0.12 1.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HA ARG+ 54 22.82 +/- 1.64 0.000% * 0.9528% (0.99 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA ARG+ 54 16.40 +/- 0.84 0.002% * 0.0803% (0.84 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA LEU 115 14.84 +/- 0.53 0.005% * 0.0295% (0.31 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA ARG+ 54 17.46 +/- 0.99 0.001% * 0.0887% (0.92 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HA LEU 115 21.98 +/- 0.62 0.000% * 0.2566% (0.27 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA ARG+ 54 20.18 +/- 0.68 0.001% * 0.0959% (1.00 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA LEU 115 14.79 +/- 0.47 0.005% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA ARG+ 54 23.34 +/- 1.16 0.000% * 0.0928% (0.97 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA ARG+ 54 20.74 +/- 0.81 0.001% * 0.0361% (0.38 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA LEU 115 19.97 +/- 0.56 0.001% * 0.0285% (0.30 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA LEU 115 20.27 +/- 0.56 0.001% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA ARG+ 54 25.08 +/- 0.98 0.000% * 0.0959% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA ARG+ 54 21.87 +/- 1.35 0.000% * 0.0148% (0.15 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA ARG+ 54 24.07 +/- 1.10 0.000% * 0.0168% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA LEU 115 19.92 +/- 0.63 0.001% * 0.0046% (0.05 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA LEU 115 22.56 +/- 0.50 0.000% * 0.0082% (0.09 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA ARG+ 54 31.23 +/- 1.07 0.000% * 0.0267% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 2 structures by 0.09 A, kept. Peak 541 (3.34, 4.11, 59.18 ppm): 12 chemical-shift based assignments, quality = 0.996, support = 4.47, residual support = 155.3: * T HD2 ARG+ 54 - HA ARG+ 54 3.45 +/- 0.68 74.825% * 73.5438% (1.00 10.00 4.49 160.75) = 96.210% kept HB3 CYS 53 - HA ARG+ 54 5.36 +/- 0.40 7.786% * 14.0585% (0.99 1.00 3.86 28.89) = 1.914% kept QB PHE 55 - HA ARG+ 54 5.09 +/- 0.03 8.999% * 11.9105% (0.80 1.00 4.05 2.34) = 1.874% kept HB2 PHE 59 - HA LEU 115 5.30 +/- 0.50 7.450% * 0.0119% (0.16 1.00 0.02 24.42) = 0.002% HD3 PRO 93 - HA ARG+ 54 8.73 +/- 0.49 0.347% * 0.0660% (0.90 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HA ARG+ 54 9.56 +/- 0.91 0.240% * 0.0387% (0.53 1.00 0.02 0.02) = 0.000% QB PHE 55 - HA LEU 115 9.38 +/- 0.84 0.250% * 0.0181% (0.25 1.00 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HA LEU 115 16.06 +/- 1.01 0.008% * 0.2263% (0.31 10.00 0.02 0.02) = 0.000% HB3 CYS 53 - HA LEU 115 12.80 +/- 0.69 0.039% * 0.0224% (0.30 1.00 0.02 0.02) = 0.000% HD3 PRO 93 - HA LEU 115 12.78 +/- 0.55 0.037% * 0.0203% (0.28 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HA LEU 115 14.84 +/- 1.42 0.016% * 0.0196% (0.27 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HA ARG+ 54 20.79 +/- 1.30 0.002% * 0.0638% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 4.49 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 = 4.84, residual support = 160.7: * O T HA ARG+ 54 - HB2 ARG+ 54 2.76 +/- 0.09 99.974% * 98.5625% (1.00 10.00 4.84 160.75) = 100.000% kept T HA LEU 115 - HB2 ARG+ 54 14.73 +/- 0.78 0.005% * 0.5978% (0.61 10.00 0.02 0.02) = 0.000% HA ALA 34 - HB2 GLU- 14 14.08 +/- 2.16 0.010% * 0.0065% (0.07 1.00 0.02 0.02) = 0.000% T HA ARG+ 54 - HB2 GLU- 14 24.01 +/- 1.87 0.000% * 0.1449% (0.15 10.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB2 ARG+ 54 20.70 +/- 0.69 0.001% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HB2 ARG+ 54 17.25 +/- 0.61 0.002% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HA ASN 28 - HB2 GLU- 14 17.45 +/- 2.44 0.003% * 0.0094% (0.10 1.00 0.02 0.02) = 0.000% T HA LEU 115 - HB2 GLU- 14 24.56 +/- 1.58 0.000% * 0.0879% (0.09 10.00 0.02 0.02) = 0.000% HA GLU- 36 - HB2 GLU- 14 17.54 +/- 2.34 0.002% * 0.0076% (0.08 1.00 0.02 0.02) = 0.000% HA ALA 124 - HB2 ARG+ 54 27.92 +/- 1.03 0.000% * 0.0966% (0.98 1.00 0.02 0.02) = 0.000% HA ASN 28 - HB2 ARG+ 54 26.66 +/- 1.05 0.000% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% T HA ARG+ 54 - HG2 MET 11 31.25 +/- 2.65 0.000% * 0.0953% (0.10 10.00 0.02 0.02) = 0.000% HA ALA 34 - HG2 MET 11 20.88 +/- 3.54 0.001% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HG2 MET 11 22.96 +/- 4.63 0.001% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% HA ALA 124 - HB2 GLU- 14 23.82 +/- 1.96 0.000% * 0.0142% (0.14 1.00 0.02 0.02) = 0.000% HA ALA 34 - HB2 ARG+ 54 28.50 +/- 1.05 0.000% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% T HA LEU 115 - HG2 MET 11 31.46 +/- 2.55 0.000% * 0.0578% (0.06 10.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB2 GLU- 14 25.36 +/- 2.33 0.000% * 0.0094% (0.10 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HB2 GLU- 14 23.54 +/- 3.16 0.000% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% HA ALA 124 - HG2 MET 11 27.29 +/- 3.08 0.000% * 0.0093% (0.09 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HB2 ARG+ 54 31.06 +/- 1.99 0.000% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HB2 ARG+ 54 34.75 +/- 1.05 0.000% * 0.0519% (0.53 1.00 0.02 0.02) = 0.000% HA ASN 28 - HG2 MET 11 26.31 +/- 3.56 0.000% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HG2 MET 11 30.34 +/- 4.23 0.000% * 0.0026% (0.03 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HB2 GLU- 14 29.15 +/- 1.53 0.000% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HG2 MET 11 34.77 +/- 3.29 0.000% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HG2 MET 11 35.76 +/- 2.70 0.000% * 0.0017% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 543 (2.05, 2.05, 30.44 ppm): 3 diagonal assignments: * HB2 ARG+ 54 - HB2 ARG+ 54 (1.00) kept HB2 GLU- 14 - HB2 GLU- 14 (0.02) kept HG2 MET 11 - HG2 MET 11 (0.02) kept Peak 545 (3.34, 2.05, 30.44 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.88, residual support = 160.7: * O T HD2 ARG+ 54 - HB2 ARG+ 54 2.32 +/- 0.21 97.510% * 97.3460% (1.00 10.00 4.88 160.75) = 99.998% kept QB PHE 55 - HB2 ARG+ 54 4.44 +/- 0.36 2.248% * 0.0779% (0.80 1.00 0.02 2.34) = 0.002% T HD3 PRO 93 - HB2 ARG+ 54 9.63 +/- 0.61 0.027% * 0.8730% (0.90 10.00 0.02 0.02) = 0.000% HB3 CYS 53 - HB2 ARG+ 54 7.06 +/- 0.51 0.202% * 0.0965% (0.99 1.00 0.02 28.89) = 0.000% HB2 PHE 59 - HB2 ARG+ 54 11.24 +/- 0.97 0.009% * 0.0512% (0.53 1.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HB2 GLU- 14 14.74 +/- 1.36 0.002% * 0.1242% (0.13 10.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HB2 ARG+ 54 22.74 +/- 1.31 0.000% * 0.8444% (0.87 10.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HG2 MET 11 18.92 +/- 2.79 0.001% * 0.0816% (0.08 10.00 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HB2 GLU- 14 26.16 +/- 2.27 0.000% * 0.1432% (0.15 10.00 0.02 0.02) = 0.000% T HD3 PRO 93 - HB2 GLU- 14 26.69 +/- 2.10 0.000% * 0.1284% (0.13 10.00 0.02 0.02) = 0.000% HB2 PHE 59 - HB2 GLU- 14 21.13 +/- 1.84 0.000% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HB2 GLU- 14 23.80 +/- 2.45 0.000% * 0.0142% (0.15 1.00 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HG2 MET 11 32.88 +/- 2.91 0.000% * 0.0941% (0.10 10.00 0.02 0.02) = 0.000% T HD3 PRO 93 - HG2 MET 11 35.14 +/- 3.23 0.000% * 0.0844% (0.09 10.00 0.02 0.02) = 0.000% QB PHE 55 - HB2 GLU- 14 24.47 +/- 1.55 0.000% * 0.0115% (0.12 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HG2 MET 11 32.03 +/- 3.19 0.000% * 0.0093% (0.10 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HG2 MET 11 28.28 +/- 2.37 0.000% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% QB PHE 55 - HG2 MET 11 30.79 +/- 2.49 0.000% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 3.90 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 = 4.49, residual support = 160.7: * T HA ARG+ 54 - HD2 ARG+ 54 3.45 +/- 0.68 99.974% * 99.0328% (1.00 10.00 4.49 160.75) = 100.000% kept T HA LEU 115 - HD2 ARG+ 54 16.06 +/- 1.01 0.015% * 0.6007% (0.61 10.00 0.02 0.02) = 0.000% HA LYS+ 81 - HD2 ARG+ 54 21.53 +/- 0.84 0.003% * 0.0641% (0.65 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HD2 ARG+ 54 18.75 +/- 0.80 0.006% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HA ALA 124 - HD2 ARG+ 54 28.66 +/- 1.51 0.000% * 0.0971% (0.98 1.00 0.02 0.02) = 0.000% HA ASN 28 - HD2 ARG+ 54 27.34 +/- 1.60 0.001% * 0.0641% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 34 - HD2 ARG+ 54 29.07 +/- 1.75 0.000% * 0.0444% (0.45 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HD2 ARG+ 54 35.31 +/- 1.76 0.000% * 0.0521% (0.53 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HD2 ARG+ 54 32.11 +/- 2.41 0.000% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 4.35 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 = 4.88, residual support = 160.7: * O T HB2 ARG+ 54 - HD2 ARG+ 54 2.32 +/- 0.21 99.983% * 97.9068% (1.00 10.00 4.88 160.75) = 100.000% kept T HB2 PRO 93 - HD2 ARG+ 54 10.43 +/- 0.79 0.016% * 0.8493% (0.87 10.00 0.02 0.02) = 0.000% HB ILE 119 - HD2 ARG+ 54 17.88 +/- 1.12 0.001% * 0.0849% (0.87 1.00 0.02 0.02) = 0.000% HB VAL 108 - HD2 ARG+ 54 18.49 +/- 1.00 0.000% * 0.0970% (0.99 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HD2 ARG+ 54 25.60 +/- 2.00 0.000% * 0.5543% (0.57 10.00 0.02 0.02) = 0.000% T HB2 GLU- 14 - HD2 ARG+ 54 26.16 +/- 2.27 0.000% * 0.1511% (0.15 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HD2 ARG+ 54 24.84 +/- 1.92 0.000% * 0.0849% (0.87 1.00 0.02 0.02) = 0.000% T HG2 MET 11 - HD2 ARG+ 54 32.88 +/- 2.91 0.000% * 0.1715% (0.18 10.00 0.02 0.02) = 0.000% HB3 PRO 68 - HD2 ARG+ 54 24.38 +/- 1.76 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HD2 ARG+ 54 34.02 +/- 1.56 0.000% * 0.0784% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.67 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 = 4.7, residual support = 160.7: * O T HG2 ARG+ 54 - HD2 ARG+ 54 2.81 +/- 0.16 99.821% * 97.2335% (1.00 10.00 4.70 160.75) = 100.000% kept T HB3 PRO 52 - HD2 ARG+ 54 9.25 +/- 0.41 0.087% * 0.3649% (0.38 10.00 0.02 0.02) = 0.000% HB ILE 56 - HD2 ARG+ 54 9.22 +/- 0.54 0.088% * 0.0400% (0.41 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HD2 ARG+ 54 20.94 +/- 0.74 0.001% * 0.8434% (0.87 10.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HD2 ARG+ 54 25.04 +/- 2.36 0.000% * 0.9637% (0.99 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - HD2 ARG+ 54 19.07 +/- 0.94 0.001% * 0.0812% (0.84 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HD2 ARG+ 54 19.62 +/- 1.07 0.001% * 0.0898% (0.92 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HD2 ARG+ 54 23.00 +/- 0.92 0.000% * 0.0970% (1.00 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HD2 ARG+ 54 25.97 +/- 1.69 0.000% * 0.0938% (0.97 1.00 0.02 0.02) = 0.000% HG LEU 123 - HD2 ARG+ 54 22.80 +/- 1.27 0.000% * 0.0365% (0.38 1.00 0.02 0.02) = 0.000% HB ILE 103 - HD2 ARG+ 54 28.18 +/- 1.08 0.000% * 0.0970% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HD2 ARG+ 54 24.90 +/- 1.81 0.000% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 ARG+ 54 27.25 +/- 1.22 0.000% * 0.0170% (0.18 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HD2 ARG+ 54 34.21 +/- 1.64 0.000% * 0.0270% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.44 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 = 3.27, residual support = 19.1: * O T QB PHE 55 - HA PHE 55 2.49 +/- 0.12 98.845% * 99.2105% (1.00 10.00 3.27 19.13) = 99.999% kept HD2 ARG+ 54 - HA PHE 55 5.61 +/- 0.45 0.901% * 0.0794% (0.80 1.00 0.02 2.34) = 0.001% HB2 PHE 59 - HA PHE 55 8.23 +/- 1.00 0.109% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HA PHE 55 8.08 +/- 0.30 0.091% * 0.0861% (0.87 1.00 0.02 0.02) = 0.000% HD3 PRO 93 - HA PHE 55 10.02 +/- 0.83 0.029% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HA VAL 42 11.30 +/- 1.16 0.014% * 0.0209% (0.21 1.00 0.02 0.02) = 0.000% T QB PHE 55 - HA VAL 42 16.66 +/- 0.62 0.001% * 0.2335% (0.24 10.00 0.02 0.02) = 0.000% HD3 PRO 68 - HA VAL 42 12.74 +/- 1.19 0.007% * 0.0231% (0.23 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HA PHE 55 20.14 +/- 1.29 0.000% * 0.0983% (0.99 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HA VAL 42 16.06 +/- 0.61 0.001% * 0.0203% (0.20 1.00 0.02 0.02) = 0.000% HD3 PRO 93 - HA VAL 42 16.42 +/- 0.28 0.001% * 0.0229% (0.23 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HA VAL 42 21.87 +/- 1.40 0.000% * 0.0187% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.00 A, kept. Peak 556 (4.45, 3.33, 38.95 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.27, residual support = 19.1: * O T HA PHE 55 - QB PHE 55 2.49 +/- 0.12 96.130% * 99.2581% (1.00 10.00 3.27 19.13) = 99.997% kept HA ALA 110 - QB PHE 55 4.98 +/- 1.11 3.867% * 0.0861% (0.87 1.00 0.02 0.55) = 0.003% T HA VAL 42 - QB PHE 55 16.66 +/- 0.62 0.001% * 0.5620% (0.57 10.00 0.02 0.02) = 0.000% HA GLN 90 - QB PHE 55 15.91 +/- 1.25 0.002% * 0.0939% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 557 (3.33, 3.33, 38.95 ppm): 1 diagonal assignment: * QB PHE 55 - QB PHE 55 (1.00) kept Peak 558 (4.38, 4.38, 60.23 ppm): 1 diagonal assignment: * HA ILE 56 - HA ILE 56 (1.00) kept Peak 559 (1.88, 4.38, 60.23 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 4.38, residual support = 116.9: * O T HB ILE 56 - HA ILE 56 2.68 +/- 0.12 98.945% * 98.8500% (1.00 10.00 4.38 116.91) = 99.996% kept T HB3 PRO 58 - HA ILE 56 5.94 +/- 0.26 0.893% * 0.4812% (0.49 10.00 0.02 0.12) = 0.004% HG2 ARG+ 54 - HA ILE 56 8.43 +/- 0.70 0.116% * 0.0406% (0.41 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA ILE 56 11.40 +/- 1.08 0.021% * 0.0679% (0.69 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA ILE 56 12.01 +/- 0.97 0.015% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA ILE 56 14.21 +/- 0.85 0.005% * 0.0443% (0.45 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA ILE 56 18.18 +/- 0.87 0.001% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA ILE 56 20.42 +/- 1.17 0.001% * 0.0826% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA ILE 56 20.05 +/- 0.79 0.001% * 0.0718% (0.73 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA ILE 56 18.95 +/- 1.68 0.001% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA ILE 56 21.38 +/- 1.00 0.000% * 0.0560% (0.57 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA ILE 56 20.15 +/- 0.97 0.001% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA ILE 56 26.96 +/- 0.93 0.000% * 0.0954% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 560 (1.27, 4.38, 60.23 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.63, residual support = 116.9: * O QG2 ILE 56 - HA ILE 56 3.09 +/- 0.10 99.916% * 93.7281% (1.00 1.00 4.63 116.91) = 100.000% kept QB ALA 91 - HA ILE 56 12.50 +/- 0.56 0.025% * 0.2942% (0.73 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA ILE 56 11.67 +/- 1.31 0.047% * 0.0802% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 34 - HA ILE 56 17.73 +/- 0.89 0.003% * 0.3833% (0.95 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HA ILE 56 17.63 +/- 0.93 0.003% * 0.2942% (0.73 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HA ILE 56 22.06 +/- 1.07 0.001% * 0.9021% (0.22 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HA ILE 56 28.79 +/- 1.01 0.000% * 3.8328% (0.95 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA ILE 56 18.72 +/- 0.82 0.002% * 0.1521% (0.38 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HA ILE 56 21.33 +/- 0.82 0.001% * 0.2621% (0.65 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA ILE 56 19.53 +/- 1.23 0.002% * 0.0710% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.84 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 = 116.9: * O T QG1 ILE 56 - HA ILE 56 2.66 +/- 0.24 99.954% * 97.9351% (1.00 10.00 3.76 116.91) = 100.000% kept T QD LYS+ 106 - HA ILE 56 13.69 +/- 1.10 0.006% * 0.4767% (0.49 10.00 0.02 0.02) = 0.000% HB3 MET 92 - HA ILE 56 10.61 +/- 0.89 0.033% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 99 - HA ILE 56 20.64 +/- 1.24 0.001% * 0.9600% (0.98 10.00 0.02 0.02) = 0.000% T QD LYS+ 99 - HA ILE 56 19.17 +/- 1.09 0.001% * 0.5153% (0.53 10.00 0.02 0.02) = 0.000% HB ILE 89 - HA ILE 56 16.15 +/- 0.96 0.002% * 0.0634% (0.65 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HA ILE 56 15.59 +/- 1.10 0.003% * 0.0302% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.01 A, kept. Peak 563 (4.38, 1.88, 41.57 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.38, residual support = 116.9: * O T HA ILE 56 - HB ILE 56 2.68 +/- 0.12 99.848% * 98.4172% (1.00 10.00 4.38 116.91) = 100.000% kept T HA PRO 58 - HB ILE 56 8.22 +/- 0.42 0.122% * 0.2736% (0.28 10.00 0.02 0.12) = 0.000% HA ASP- 113 - HB ILE 56 10.58 +/- 0.70 0.027% * 0.0637% (0.65 1.00 0.02 0.02) = 0.000% T HA LEU 123 - HB ILE 56 18.62 +/- 0.81 0.001% * 0.9647% (0.98 10.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB ILE 56 21.29 +/- 0.63 0.000% * 0.0931% (0.95 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB ILE 56 20.66 +/- 0.54 0.000% * 0.0405% (0.41 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB ILE 56 25.85 +/- 0.64 0.000% * 0.0982% (1.00 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB ILE 56 21.27 +/- 0.70 0.000% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HA SER 13 - HB ILE 56 27.45 +/- 1.24 0.000% * 0.0245% (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 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 = 5.43, residual support = 116.9: * O T QG2 ILE 56 - HB ILE 56 2.11 +/- 0.01 99.986% * 98.4757% (1.00 10.00 5.43 116.91) = 100.000% kept QB ALA 91 - HB ILE 56 10.53 +/- 0.75 0.007% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB ILE 56 11.18 +/- 1.18 0.006% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 34 - HB ILE 56 17.94 +/- 0.49 0.000% * 0.0932% (0.95 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HB ILE 56 18.37 +/- 0.59 0.000% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HB ILE 56 22.64 +/- 0.81 0.000% * 0.2192% (0.22 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HB ILE 56 29.29 +/- 0.68 0.000% * 0.9315% (0.95 10.00 0.02 0.02) = 0.000% QG2 THR 23 - HB ILE 56 20.61 +/- 0.84 0.000% * 0.0637% (0.65 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HB ILE 56 19.27 +/- 0.59 0.000% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HG LEU 71 - HB ILE 56 20.01 +/- 1.00 0.000% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 566 (1.72, 1.88, 41.57 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.46, residual support = 116.9: * O T QG1 ILE 56 - HB ILE 56 2.29 +/- 0.10 99.910% * 98.7886% (1.00 10.00 4.46 116.91) = 100.000% kept T QD LYS+ 106 - HB ILE 56 12.92 +/- 0.92 0.004% * 0.4809% (0.49 10.00 0.02 0.02) = 0.000% HB3 MET 92 - HB ILE 56 8.11 +/- 1.10 0.083% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% T QD LYS+ 99 - HB ILE 56 19.76 +/- 0.73 0.000% * 0.5197% (0.53 10.00 0.02 0.02) = 0.000% HB ILE 89 - HB ILE 56 14.13 +/- 1.15 0.002% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HB ILE 56 15.39 +/- 0.77 0.001% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HB ILE 56 21.04 +/- 0.84 0.000% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.00 A, kept. Peak 569 (1.88, 1.27, 17.92 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 5.43, residual support = 116.9: * O T HB ILE 56 - QG2 ILE 56 2.11 +/- 0.01 99.703% * 98.4311% (1.00 10.00 5.43 116.91) = 100.000% kept HB2 MET 92 - QG2 ILE 56 7.08 +/- 0.73 0.090% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG2 ILE 56 6.58 +/- 0.35 0.114% * 0.0405% (0.41 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG2 ILE 56 7.22 +/- 0.21 0.063% * 0.0479% (0.49 1.00 0.02 0.12) = 0.000% QB LYS+ 106 - QG2 ILE 56 8.94 +/- 0.83 0.021% * 0.0752% (0.76 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QG2 ILE 56 12.44 +/- 0.85 0.003% * 0.0637% (0.65 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QG2 ILE 56 11.82 +/- 0.62 0.003% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QG2 ILE 56 14.10 +/- 0.96 0.001% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 38 - QG2 ILE 56 21.83 +/- 0.77 0.000% * 0.9499% (0.97 10.00 0.02 0.02) = 0.000% HB3 GLN 30 - QG2 ILE 56 15.13 +/- 1.16 0.001% * 0.0822% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QG2 ILE 56 16.58 +/- 0.96 0.000% * 0.0557% (0.57 1.00 0.02 0.02) = 0.000% HB ILE 103 - QG2 ILE 56 15.64 +/- 0.88 0.001% * 0.0369% (0.38 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QG2 ILE 56 16.43 +/- 1.34 0.001% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.00 A, kept. Peak 570 (1.27, 1.27, 17.92 ppm): 1 diagonal assignment: * QG2 ILE 56 - QG2 ILE 56 (1.00) kept Peak 571 (1.72, 1.27, 17.92 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.63, residual support = 116.9: * O T QG1 ILE 56 - QG2 ILE 56 2.11 +/- 0.10 99.802% * 98.7886% (1.00 10.00 4.63 116.91) = 100.000% kept T QD LYS+ 106 - QG2 ILE 56 10.50 +/- 0.83 0.008% * 0.4809% (0.49 10.00 0.02 0.02) = 0.000% HB3 MET 92 - QG2 ILE 56 6.52 +/- 0.73 0.177% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HB ILE 89 - QG2 ILE 56 10.64 +/- 1.01 0.007% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% T QD LYS+ 99 - QG2 ILE 56 15.83 +/- 0.81 0.001% * 0.5197% (0.53 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - QG2 ILE 56 11.07 +/- 1.10 0.005% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QG2 ILE 56 16.76 +/- 0.93 0.000% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 2.77 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 = 116.9: * O T HA ILE 56 - QG1 ILE 56 2.66 +/- 0.24 99.444% * 98.1263% (1.00 10.00 3.76 116.91) = 99.999% kept T HA ASP- 113 - QG1 ILE 56 8.86 +/- 0.52 0.085% * 0.6348% (0.65 10.00 0.02 0.02) = 0.001% HA PRO 58 - QG1 ILE 56 7.00 +/- 0.72 0.461% * 0.0273% (0.28 1.00 0.02 0.12) = 0.000% T HA LYS+ 99 - QG1 ILE 56 16.97 +/- 0.73 0.002% * 0.9282% (0.95 10.00 0.02 0.02) = 0.000% HA LEU 123 - QG1 ILE 56 14.75 +/- 0.63 0.004% * 0.0962% (0.98 1.00 0.02 0.02) = 0.000% HA LEU 40 - QG1 ILE 56 16.44 +/- 0.59 0.002% * 0.0403% (0.41 1.00 0.02 0.02) = 0.000% HA ASN 35 - QG1 ILE 56 21.21 +/- 0.68 0.000% * 0.0979% (1.00 1.00 0.02 0.02) = 0.000% HA GLU- 15 - QG1 ILE 56 17.75 +/- 0.79 0.001% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HA SER 13 - QG1 ILE 56 23.41 +/- 1.32 0.000% * 0.0245% (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 574 (1.88, 1.72, 31.79 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 4.46, residual support = 116.9: * O T HB ILE 56 - QG1 ILE 56 2.29 +/- 0.10 99.700% * 98.6066% (1.00 10.00 4.46 116.91) = 100.000% kept T QB LYS+ 106 - QG1 ILE 56 8.53 +/- 0.93 0.046% * 0.7536% (0.76 10.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG1 ILE 56 7.39 +/- 0.68 0.142% * 0.0480% (0.49 1.00 0.02 0.12) = 0.000% HB2 MET 92 - QG1 ILE 56 8.25 +/- 0.97 0.066% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG1 ILE 56 9.05 +/- 0.59 0.031% * 0.0405% (0.41 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QG1 ILE 56 10.92 +/- 0.71 0.009% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QG1 ILE 56 14.47 +/- 0.62 0.002% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QG1 ILE 56 16.78 +/- 0.60 0.001% * 0.0824% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QG1 ILE 56 16.44 +/- 0.61 0.001% * 0.0716% (0.73 1.00 0.02 0.02) = 0.000% HB ILE 103 - QG1 ILE 56 15.64 +/- 0.86 0.001% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QG1 ILE 56 16.76 +/- 1.60 0.001% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QG1 ILE 56 17.92 +/- 0.55 0.000% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG1 ILE 56 22.59 +/- 0.59 0.000% * 0.0952% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.71 A violated in 0 structures by 0.00 A, kept. Peak 575 (1.27, 1.72, 31.79 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.63, residual support = 116.9: * O T QG2 ILE 56 - QG1 ILE 56 2.11 +/- 0.10 99.969% * 98.4757% (1.00 10.00 4.63 116.91) = 100.000% kept QB ALA 91 - QG1 ILE 56 9.91 +/- 0.76 0.011% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - QG1 ILE 56 9.54 +/- 0.98 0.016% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 34 - QG1 ILE 56 14.51 +/- 0.52 0.001% * 0.0932% (0.95 1.00 0.02 0.02) = 0.000% QG2 THR 39 - QG1 ILE 56 14.85 +/- 0.56 0.001% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QG1 ILE 56 18.13 +/- 0.77 0.000% * 0.2192% (0.22 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - QG1 ILE 56 24.18 +/- 0.73 0.000% * 0.9315% (0.95 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - QG1 ILE 56 16.14 +/- 0.61 0.001% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% QG2 THR 23 - QG1 ILE 56 18.05 +/- 0.68 0.000% * 0.0637% (0.65 1.00 0.02 0.02) = 0.000% HG LEU 71 - QG1 ILE 56 16.19 +/- 0.86 0.001% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 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 = 0.917, support = 6.5, residual support = 138.4: * O T HA PRO 58 - HD2 PRO 58 3.79 +/- 0.00 37.631% * 96.8786% (0.95 10.00 6.70 144.51) = 95.751% kept HA ILE 56 - HD2 PRO 58 3.47 +/- 0.44 62.255% * 2.5985% (0.26 1.00 1.93 0.12) = 4.249% kept HA THR 46 - HD2 PRO 58 10.73 +/- 0.92 0.087% * 0.0588% (0.57 1.00 0.02 0.02) = 0.000% HA GLN 17 - HD2 PRO 58 13.75 +/- 0.88 0.019% * 0.0510% (0.50 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HD2 PRO 58 19.32 +/- 0.63 0.002% * 0.0967% (0.94 1.00 0.02 0.02) = 0.000% HA LEU 123 - HD2 PRO 58 17.82 +/- 0.65 0.004% * 0.0364% (0.36 1.00 0.02 0.02) = 0.000% HA LEU 40 - HD2 PRO 58 21.51 +/- 0.76 0.001% * 0.0935% (0.91 1.00 0.02 0.02) = 0.000% HA SER 13 - HD2 PRO 58 24.89 +/- 1.25 0.000% * 0.0967% (0.94 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HD2 PRO 58 22.68 +/- 0.77 0.001% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HA SER 37 - HD2 PRO 58 28.67 +/- 0.83 0.000% * 0.0510% (0.50 1.00 0.02 0.02) = 0.000% HA ASN 35 - HD2 PRO 58 27.03 +/- 0.85 0.000% * 0.0242% (0.24 1.00 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 584 (2.35, 3.81, 50.93 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 6.62, residual support = 144.5: * O T HB2 PRO 58 - HD2 PRO 58 4.09 +/- 0.13 99.253% * 99.3830% (0.95 10.00 6.62 144.51) = 100.000% kept HB2 GLN 116 - HD2 PRO 58 10.82 +/- 0.84 0.367% * 0.0563% (0.54 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HD2 PRO 58 10.76 +/- 1.08 0.359% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB3 PHE 97 - HD2 PRO 58 17.17 +/- 0.77 0.019% * 0.0722% (0.69 1.00 0.02 0.02) = 0.000% T HB2 GLU- 100 - HD2 PRO 58 27.69 +/- 0.78 0.001% * 0.4456% (0.42 10.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HD2 PRO 58 30.32 +/- 0.96 0.001% * 0.0276% (0.26 1.00 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.12 A, kept. Peak 585 (1.89, 3.81, 50.93 ppm): 12 chemical-shift based assignments, quality = 0.79, support = 7.05, residual support = 144.5: * O T HB3 PRO 58 - HD2 PRO 58 3.56 +/- 0.13 89.334% * 97.3078% (0.79 10.00 7.05 144.51) = 99.990% kept HB ILE 56 - HD2 PRO 58 5.38 +/- 0.37 8.502% * 0.0973% (0.79 1.00 0.02 0.12) = 0.010% HG2 ARG+ 54 - HD2 PRO 58 7.19 +/- 0.97 2.097% * 0.0180% (0.15 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HD2 PRO 58 13.91 +/- 1.05 0.028% * 0.1124% (0.91 1.00 0.02 0.02) = 0.000% T HB3 GLN 30 - HD2 PRO 58 21.14 +/- 1.07 0.002% * 1.1650% (0.95 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - HD2 PRO 58 14.73 +/- 0.84 0.020% * 0.0479% (0.39 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 38 - HD2 PRO 58 28.18 +/- 0.75 0.000% * 1.1020% (0.89 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HD2 PRO 58 16.76 +/- 0.65 0.009% * 0.0204% (0.17 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HD2 PRO 58 20.15 +/- 1.09 0.003% * 0.0360% (0.29 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HD2 PRO 58 21.19 +/- 0.83 0.002% * 0.0437% (0.36 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HD2 PRO 58 21.88 +/- 0.84 0.002% * 0.0290% (0.24 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HD2 PRO 58 29.60 +/- 3.12 0.000% * 0.0204% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 1 structures by 0.17 A, kept. Peak 586 (2.08, 3.81, 50.93 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 6.62, residual support = 144.5: * O T HG2 PRO 58 - HD2 PRO 58 2.91 +/- 0.00 99.760% * 98.7160% (0.95 10.00 6.62 144.51) = 100.000% kept T HG3 PRO 52 - HD2 PRO 58 11.08 +/- 0.70 0.035% * 0.9872% (0.95 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HD2 PRO 58 8.54 +/- 0.87 0.202% * 0.0305% (0.29 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HD2 PRO 58 22.59 +/- 1.62 0.001% * 0.0978% (0.94 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HD2 PRO 58 19.29 +/- 0.97 0.001% * 0.0370% (0.36 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HD2 PRO 58 29.27 +/- 3.00 0.000% * 0.0968% (0.93 1.00 0.02 0.02) = 0.000% QB GLN 32 - HD2 PRO 58 24.67 +/- 0.97 0.000% * 0.0195% (0.19 1.00 0.02 0.02) = 0.000% HB VAL 24 - HD2 PRO 58 25.84 +/- 0.97 0.000% * 0.0152% (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 587 (3.81, 3.81, 50.93 ppm): 1 diagonal assignment: * HD2 PRO 58 - HD2 PRO 58 (0.89) kept Peak 588 (4.41, 4.41, 66.06 ppm): 1 diagonal assignment: * HA PRO 58 - HA PRO 58 (1.00) kept Peak 589 (2.35, 4.41, 66.06 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 144.5: * O T HB2 PRO 58 - HA PRO 58 2.71 +/- 0.09 99.965% * 99.2784% (1.00 10.00 5.98 144.51) = 100.000% kept T HB2 GLN 116 - HA PRO 58 11.17 +/- 0.88 0.026% * 0.5621% (0.57 10.00 0.02 0.02) = 0.000% HB3 PHE 97 - HA PRO 58 16.08 +/- 0.62 0.002% * 0.0721% (0.73 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HA PRO 58 14.06 +/- 0.96 0.006% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HA PRO 58 25.99 +/- 0.65 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HA PRO 58 29.76 +/- 0.93 0.000% * 0.0276% (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 590 (1.89, 4.41, 66.06 ppm): 12 chemical-shift based assignments, quality = 0.835, support = 6.21, residual support = 144.5: * O T HB3 PRO 58 - HA PRO 58 2.32 +/- 0.09 99.920% * 98.4544% (0.84 10.00 6.21 144.51) = 99.999% kept T HB ILE 56 - HA PRO 58 8.22 +/- 0.42 0.058% * 0.9845% (0.84 10.00 0.02 0.12) = 0.001% HG2 ARG+ 54 - HA PRO 58 10.17 +/- 1.07 0.018% * 0.0182% (0.15 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA PRO 58 16.48 +/- 0.90 0.001% * 0.1138% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA PRO 58 15.23 +/- 0.60 0.001% * 0.0485% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA PRO 58 19.80 +/- 1.04 0.000% * 0.1179% (1.00 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA PRO 58 16.15 +/- 0.52 0.001% * 0.0206% (0.18 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA PRO 58 20.02 +/- 0.83 0.000% * 0.0294% (0.25 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA PRO 58 25.89 +/- 0.71 0.000% * 0.1115% (0.95 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA PRO 58 22.42 +/- 0.70 0.000% * 0.0442% (0.38 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA PRO 58 22.56 +/- 0.84 0.000% * 0.0364% (0.31 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HA PRO 58 26.37 +/- 3.12 0.000% * 0.0206% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 591 (2.08, 4.41, 66.06 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 144.5: * O T HG2 PRO 58 - HA PRO 58 3.97 +/- 0.00 99.664% * 98.7160% (1.00 10.00 5.98 144.51) = 99.999% kept T HG3 PRO 52 - HA PRO 58 14.42 +/- 0.66 0.045% * 0.9872% (1.00 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA PRO 58 10.87 +/- 0.57 0.252% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA PRO 58 15.88 +/- 0.98 0.026% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HA PRO 58 19.81 +/- 1.56 0.007% * 0.0978% (0.99 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HA PRO 58 26.04 +/- 3.02 0.002% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% QB GLN 32 - HA PRO 58 23.35 +/- 0.91 0.002% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HB VAL 24 - HA PRO 58 25.91 +/- 0.95 0.001% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.31 A, kept. Peak 592 (3.81, 4.41, 66.06 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 6.7, residual support = 144.5: * O T HD2 PRO 58 - HA PRO 58 3.79 +/- 0.00 99.777% * 98.5403% (0.95 10.00 6.70 144.51) = 100.000% kept HB2 CYS 53 - HA PRO 58 10.74 +/- 0.82 0.219% * 0.0355% (0.34 1.00 0.02 0.02) = 0.000% T HA GLU- 100 - HA PRO 58 24.82 +/- 0.85 0.001% * 1.0325% (0.99 10.00 0.02 0.02) = 0.000% T HA LYS+ 38 - HA PRO 58 25.02 +/- 0.70 0.001% * 0.2896% (0.28 10.00 0.02 0.02) = 0.000% HA VAL 83 - HA PRO 58 23.06 +/- 0.80 0.002% * 0.1021% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.12 A, kept. Peak 593 (4.41, 2.35, 31.07 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 144.5: * O T HA PRO 58 - HB2 PRO 58 2.71 +/- 0.09 98.541% * 99.4356% (1.00 10.00 5.98 144.51) = 100.000% kept HA ILE 56 - HB2 PRO 58 5.56 +/- 0.28 1.436% * 0.0276% (0.28 1.00 0.02 0.12) = 0.000% HA GLN 17 - HB2 PRO 58 12.75 +/- 0.79 0.010% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% HA THR 46 - HB2 PRO 58 13.70 +/- 0.72 0.006% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB2 PRO 58 14.56 +/- 0.83 0.005% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB2 PRO 58 18.27 +/- 0.64 0.001% * 0.0992% (1.00 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB2 PRO 58 19.94 +/- 0.77 0.001% * 0.0960% (0.97 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 PRO 58 23.73 +/- 1.31 0.000% * 0.0992% (1.00 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB2 PRO 58 21.19 +/- 0.66 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HA SER 37 - HB2 PRO 58 27.19 +/- 0.84 0.000% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB2 PRO 58 26.02 +/- 0.82 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 594 (2.35, 2.35, 31.07 ppm): 1 diagonal assignment: * HB2 PRO 58 - HB2 PRO 58 (1.00) kept Peak 595 (1.89, 2.35, 31.07 ppm): 12 chemical-shift based assignments, quality = 0.835, support = 4.22, residual support = 144.5: * O T HB3 PRO 58 - HB2 PRO 58 1.75 +/- 0.00 99.984% * 98.9371% (0.84 10.00 4.22 144.51) = 100.000% kept HB ILE 56 - HB2 PRO 58 8.01 +/- 0.47 0.013% * 0.0989% (0.84 1.00 0.02 0.12) = 0.000% HG2 ARG+ 54 - HB2 PRO 58 11.07 +/- 1.16 0.002% * 0.0183% (0.15 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HB2 PRO 58 16.70 +/- 1.02 0.000% * 0.1143% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HB2 PRO 58 14.90 +/- 0.69 0.000% * 0.0487% (0.41 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HB2 PRO 58 23.73 +/- 0.67 0.000% * 0.4446% (0.38 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 PRO 58 15.35 +/- 0.78 0.000% * 0.0207% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 PRO 58 21.50 +/- 0.97 0.000% * 0.1184% (1.00 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB2 PRO 58 26.41 +/- 0.81 0.000% * 0.1120% (0.95 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 PRO 58 21.38 +/- 0.77 0.000% * 0.0295% (0.25 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 PRO 58 23.27 +/- 0.84 0.000% * 0.0366% (0.31 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HB2 PRO 58 28.18 +/- 3.10 0.000% * 0.0207% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 596 (2.08, 2.35, 31.07 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 144.5: * O T HG2 PRO 58 - HB2 PRO 58 2.34 +/- 0.14 99.989% * 98.7160% (1.00 10.00 4.00 144.51) = 100.000% kept T HG3 PRO 52 - HB2 PRO 58 14.46 +/- 0.81 0.002% * 0.9872% (1.00 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HB2 PRO 58 11.56 +/- 0.65 0.008% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HB2 PRO 58 16.55 +/- 1.11 0.001% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HB2 PRO 58 21.93 +/- 1.55 0.000% * 0.0978% (0.99 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HB2 PRO 58 27.85 +/- 2.99 0.000% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% QB GLN 32 - HB2 PRO 58 24.63 +/- 0.85 0.000% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HB VAL 24 - HB2 PRO 58 27.64 +/- 0.83 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.01 A, kept. Peak 597 (3.81, 2.35, 31.07 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 6.62, residual support = 144.5: * O T HD2 PRO 58 - HB2 PRO 58 4.09 +/- 0.13 99.805% * 98.5403% (0.95 10.00 6.62 144.51) = 100.000% kept HB2 CYS 53 - HB2 PRO 58 11.77 +/- 0.67 0.189% * 0.0355% (0.34 1.00 0.02 0.02) = 0.000% T HA GLU- 100 - HB2 PRO 58 25.21 +/- 0.78 0.002% * 1.0325% (0.99 10.00 0.02 0.02) = 0.000% T HA LYS+ 38 - HB2 PRO 58 25.71 +/- 0.77 0.002% * 0.2896% (0.28 10.00 0.02 0.02) = 0.000% HA VAL 83 - HB2 PRO 58 24.28 +/- 0.76 0.002% * 0.1021% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.24 A, kept. Peak 598 (4.41, 1.89, 31.07 ppm): 11 chemical-shift based assignments, quality = 0.835, support = 6.21, residual support = 144.5: * O T HA PRO 58 - HB3 PRO 58 2.32 +/- 0.09 99.599% * 99.1888% (0.84 10.00 6.21 144.51) = 99.999% kept T HA ILE 56 - HB3 PRO 58 5.94 +/- 0.26 0.392% * 0.2758% (0.23 10.00 0.02 0.12) = 0.001% HA GLN 17 - HB3 PRO 58 12.80 +/- 0.80 0.004% * 0.0522% (0.44 1.00 0.02 0.02) = 0.000% HA THR 46 - HB3 PRO 58 13.74 +/- 0.80 0.003% * 0.0602% (0.51 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB3 PRO 58 18.47 +/- 0.72 0.000% * 0.0990% (0.83 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB3 PRO 58 15.89 +/- 0.65 0.001% * 0.0372% (0.31 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB3 PRO 58 21.10 +/- 0.71 0.000% * 0.0957% (0.81 1.00 0.02 0.02) = 0.000% HA SER 13 - HB3 PRO 58 23.72 +/- 1.44 0.000% * 0.0990% (0.83 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB3 PRO 58 22.44 +/- 0.75 0.000% * 0.0153% (0.13 1.00 0.02 0.02) = 0.000% HA SER 37 - HB3 PRO 58 28.06 +/- 0.84 0.000% * 0.0522% (0.44 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB3 PRO 58 27.02 +/- 0.79 0.000% * 0.0247% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 599 (2.35, 1.89, 31.07 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 4.22, residual support = 144.5: * O T HB2 PRO 58 - HB3 PRO 58 1.75 +/- 0.00 99.995% * 99.1367% (0.84 10.00 4.22 144.51) = 100.000% kept HB2 GLN 116 - HB3 PRO 58 10.13 +/- 1.11 0.004% * 0.0561% (0.47 1.00 0.02 0.02) = 0.000% T HB3 PHE 97 - HB3 PRO 58 17.22 +/- 0.63 0.000% * 0.7199% (0.61 10.00 0.02 0.02) = 0.000% HG2 PRO 52 - HB3 PRO 58 14.14 +/- 1.13 0.000% * 0.0153% (0.13 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HB3 PRO 58 27.43 +/- 0.69 0.000% * 0.0444% (0.37 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HB3 PRO 58 31.90 +/- 0.89 0.000% * 0.0276% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 2.42 A violated in 0 structures by 0.00 A, kept. Peak 600 (1.89, 1.89, 31.07 ppm): 1 diagonal assignment: * HB3 PRO 58 - HB3 PRO 58 (0.70) kept Peak 601 (2.08, 1.89, 31.07 ppm): 8 chemical-shift based assignments, quality = 0.835, support = 4.22, residual support = 144.5: * O T HG2 PRO 58 - HB3 PRO 58 2.92 +/- 0.14 99.961% * 97.0168% (0.84 10.00 4.22 144.51) = 100.000% kept T HG3 PRO 52 - HB3 PRO 58 14.40 +/- 0.74 0.008% * 0.9702% (0.84 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HB3 PRO 58 11.71 +/- 0.73 0.027% * 0.0299% (0.26 1.00 0.02 0.02) = 0.000% T HB2 GLU- 14 - HB3 PRO 58 21.94 +/- 1.54 0.001% * 0.9616% (0.83 10.00 0.02 0.02) = 0.000% T HG2 MET 11 - HB3 PRO 58 27.78 +/- 3.16 0.000% * 0.9510% (0.82 10.00 0.02 0.02) = 0.000% HB2 PRO 68 - HB3 PRO 58 17.29 +/- 1.01 0.003% * 0.0364% (0.31 1.00 0.02 0.02) = 0.000% QB GLN 32 - HB3 PRO 58 25.23 +/- 0.89 0.000% * 0.0192% (0.17 1.00 0.02 0.02) = 0.000% HB VAL 24 - HB3 PRO 58 27.90 +/- 0.91 0.000% * 0.0150% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.53 A, kept. Peak 602 (3.81, 1.89, 31.07 ppm): 5 chemical-shift based assignments, quality = 0.79, support = 7.05, residual support = 144.5: * O T HD2 PRO 58 - HB3 PRO 58 3.56 +/- 0.13 99.893% * 98.5403% (0.79 10.00 7.05 144.51) = 100.000% kept HB2 CYS 53 - HB3 PRO 58 11.39 +/- 0.76 0.105% * 0.0355% (0.28 1.00 0.02 0.02) = 0.000% T HA GLU- 100 - HB3 PRO 58 26.40 +/- 0.89 0.001% * 1.0325% (0.83 10.00 0.02 0.02) = 0.000% T HA LYS+ 38 - HB3 PRO 58 26.77 +/- 0.73 0.001% * 0.2896% (0.23 10.00 0.02 0.02) = 0.000% HA VAL 83 - HB3 PRO 58 24.76 +/- 0.83 0.001% * 0.1021% (0.82 1.00 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.02 A, kept. Peak 603 (4.41, 2.08, 28.60 ppm): 22 chemical-shift based assignments, quality = 0.989, support = 5.9, residual support = 142.3: * O T HA PRO 58 - HG2 PRO 58 3.97 +/- 0.00 34.735% * 97.4263% (1.00 10.00 5.98 144.51) = 98.482% kept HA ILE 56 - HG2 PRO 58 3.58 +/- 0.28 64.245% * 0.8113% (0.28 1.00 0.60 0.12) = 1.517% kept HA THR 46 - HG3 PRO 52 8.18 +/- 1.14 0.707% * 0.0478% (0.49 1.00 0.02 0.02) = 0.001% T HA PRO 58 - HG3 PRO 52 14.42 +/- 0.66 0.016% * 0.7887% (0.81 10.00 0.02 0.02) = 0.000% HA ILE 56 - HG3 PRO 52 9.42 +/- 0.81 0.221% * 0.0219% (0.23 1.00 0.02 0.02) = 0.000% HA THR 46 - HG2 PRO 58 12.45 +/- 0.78 0.038% * 0.0591% (0.61 1.00 0.02 0.02) = 0.000% HA GLN 17 - HG2 PRO 58 14.23 +/- 0.79 0.018% * 0.0513% (0.53 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG2 PRO 58 15.74 +/- 0.70 0.009% * 0.0366% (0.38 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG2 PRO 58 19.70 +/- 0.55 0.002% * 0.0972% (1.00 1.00 0.02 0.02) = 0.000% HA LEU 40 - HG2 PRO 58 20.57 +/- 0.79 0.002% * 0.0940% (0.97 1.00 0.02 0.02) = 0.000% HA GLN 17 - HG3 PRO 52 21.75 +/- 1.61 0.001% * 0.0415% (0.43 1.00 0.02 0.02) = 0.000% HA SER 13 - HG2 PRO 58 25.38 +/- 1.17 0.001% * 0.0972% (1.00 1.00 0.02 0.02) = 0.000% HA LEU 40 - HG3 PRO 52 25.81 +/- 0.92 0.000% * 0.0761% (0.78 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG3 PRO 52 26.39 +/- 1.45 0.000% * 0.0787% (0.81 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HG2 PRO 58 21.60 +/- 0.76 0.001% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG3 PRO 52 25.19 +/- 0.97 0.001% * 0.0296% (0.30 1.00 0.02 0.02) = 0.000% HA SER 37 - HG2 PRO 58 28.21 +/- 0.86 0.000% * 0.0513% (0.53 1.00 0.02 0.02) = 0.000% HA SER 13 - HG3 PRO 52 32.38 +/- 1.94 0.000% * 0.0787% (0.81 1.00 0.02 0.02) = 0.000% HA ASN 35 - HG2 PRO 58 26.55 +/- 0.89 0.000% * 0.0243% (0.25 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HG3 PRO 52 26.17 +/- 0.76 0.000% * 0.0122% (0.12 1.00 0.02 0.02) = 0.000% HA SER 37 - HG3 PRO 52 33.51 +/- 1.09 0.000% * 0.0415% (0.43 1.00 0.02 0.02) = 0.000% HA ASN 35 - HG3 PRO 52 30.10 +/- 1.13 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 604 (2.35, 2.08, 28.60 ppm): 12 chemical-shift based assignments, quality = 0.647, support = 4.8, residual support = 168.8: * O T HB2 PRO 58 - HG2 PRO 58 2.34 +/- 0.14 15.573% * 87.8577% (1.00 10.00 4.00 144.51) = 59.627% kept O T HG2 PRO 52 - HG3 PRO 52 1.75 +/- 0.00 84.411% * 10.9746% (0.12 10.00 5.98 204.69) = 40.373% kept HB2 GLN 116 - HG2 PRO 58 8.13 +/- 0.86 0.015% * 0.0497% (0.57 1.00 0.02 0.02) = 0.000% T HB2 PRO 58 - HG3 PRO 52 14.46 +/- 0.81 0.000% * 0.7113% (0.81 10.00 0.02 0.02) = 0.000% T HG2 PRO 52 - HG2 PRO 58 12.13 +/- 1.27 0.001% * 0.1356% (0.15 10.00 0.02 0.02) = 0.000% HB3 PHE 97 - HG2 PRO 58 15.87 +/- 0.72 0.000% * 0.0638% (0.73 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HG3 PRO 52 15.85 +/- 1.14 0.000% * 0.0403% (0.46 1.00 0.02 0.02) = 0.000% HB3 PHE 97 - HG3 PRO 52 20.34 +/- 0.85 0.000% * 0.0516% (0.59 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HG2 PRO 58 26.56 +/- 0.73 0.000% * 0.0394% (0.45 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HG3 PRO 52 30.71 +/- 0.99 0.000% * 0.0319% (0.36 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HG3 PRO 52 29.54 +/- 1.63 0.000% * 0.0198% (0.23 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HG2 PRO 58 31.51 +/- 0.82 0.000% * 0.0244% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 605 (1.89, 2.08, 28.60 ppm): 24 chemical-shift based assignments, quality = 0.835, support = 4.22, residual support = 144.5: * O T HB3 PRO 58 - HG2 PRO 58 2.92 +/- 0.14 91.446% * 96.9979% (0.84 10.00 4.22 144.51) = 99.991% kept HB2 MET 92 - HG3 PRO 52 6.45 +/- 1.85 6.282% * 0.0907% (0.78 1.00 0.02 0.02) = 0.006% HB ILE 56 - HG2 PRO 58 5.99 +/- 0.46 1.243% * 0.0970% (0.84 1.00 0.02 0.12) = 0.001% HB ILE 56 - HG3 PRO 52 7.17 +/- 1.16 0.693% * 0.0785% (0.68 1.00 0.02 0.02) = 0.001% T HB3 PRO 58 - HG3 PRO 52 14.40 +/- 0.74 0.007% * 0.7853% (0.68 10.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 PRO 52 8.64 +/- 0.43 0.146% * 0.0145% (0.12 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 PRO 58 9.76 +/- 1.07 0.104% * 0.0179% (0.15 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG3 PRO 52 16.22 +/- 1.61 0.004% * 0.3528% (0.30 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 PRO 52 11.66 +/- 1.82 0.042% * 0.0290% (0.25 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 PRO 58 14.83 +/- 1.09 0.006% * 0.1121% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG2 PRO 58 14.00 +/- 0.81 0.009% * 0.0477% (0.41 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG3 PRO 52 13.85 +/- 0.67 0.009% * 0.0387% (0.33 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 PRO 58 22.75 +/- 0.74 0.000% * 0.4358% (0.38 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 PRO 58 15.06 +/- 0.74 0.005% * 0.0203% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 PRO 58 21.81 +/- 1.01 0.001% * 0.1161% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 PRO 52 23.40 +/- 1.32 0.000% * 0.0940% (0.81 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 PRO 58 21.56 +/- 0.95 0.001% * 0.0358% (0.31 1.00 0.02 0.02) = 0.000% T HG3 MET 11 - HG2 PRO 58 29.96 +/- 3.05 0.000% * 0.2034% (0.18 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 PRO 52 19.44 +/- 1.02 0.001% * 0.0165% (0.14 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 PRO 58 27.24 +/- 0.80 0.000% * 0.1099% (0.95 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG2 PRO 58 22.05 +/- 0.80 0.001% * 0.0290% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG3 PRO 52 25.32 +/- 1.04 0.000% * 0.0234% (0.20 1.00 0.02 0.02) = 0.000% T HG3 MET 11 - HG3 PRO 52 37.53 +/- 3.69 0.000% * 0.1646% (0.14 10.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 PRO 52 32.58 +/- 0.95 0.000% * 0.0889% (0.77 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.53 A, kept. Peak 606 (2.08, 2.08, 28.60 ppm): 2 diagonal assignments: * HG2 PRO 58 - HG2 PRO 58 (1.00) kept HG3 PRO 52 - HG3 PRO 52 (0.81) kept Peak 607 (3.81, 2.08, 28.60 ppm): 10 chemical-shift based assignments, quality = 0.946, support = 6.62, residual support = 144.5: * O T HD2 PRO 58 - HG2 PRO 58 2.91 +/- 0.00 98.296% * 98.7117% (0.95 10.00 6.62 144.51) = 99.999% kept HB2 CYS 53 - HG3 PRO 52 6.13 +/- 0.74 1.612% * 0.0288% (0.28 1.00 0.02 50.72) = 0.000% T HD2 PRO 58 - HG3 PRO 52 11.08 +/- 0.70 0.035% * 0.7991% (0.77 10.00 0.02 0.02) = 0.000% HB2 CYS 53 - HG2 PRO 58 10.25 +/- 0.56 0.055% * 0.0356% (0.34 1.00 0.02 0.02) = 0.000% HA VAL 83 - HG3 PRO 52 18.96 +/- 1.61 0.001% * 0.0828% (0.79 1.00 0.02 0.02) = 0.000% HA VAL 83 - HG2 PRO 58 23.44 +/- 0.88 0.000% * 0.1023% (0.98 1.00 0.02 0.02) = 0.000% HA GLU- 100 - HG2 PRO 58 25.62 +/- 0.88 0.000% * 0.1034% (0.99 1.00 0.02 0.02) = 0.000% HA GLU- 100 - HG3 PRO 52 29.47 +/- 0.76 0.000% * 0.0837% (0.80 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - HG2 PRO 58 26.44 +/- 0.78 0.000% * 0.0290% (0.28 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - HG3 PRO 52 31.14 +/- 0.98 0.000% * 0.0235% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 608 (4.35, 4.35, 60.90 ppm): 1 diagonal assignment: * HA PHE 59 - HA PHE 59 (1.00) kept Peak 609 (3.32, 4.35, 60.90 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.99, residual support = 55.6: * O T HB2 PHE 59 - HA PHE 59 2.96 +/- 0.23 99.738% * 99.6348% (1.00 10.00 2.99 55.64) = 100.000% kept QB PHE 55 - HA PHE 59 9.02 +/- 0.68 0.162% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HA PHE 59 11.42 +/- 1.22 0.043% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HA PHE 59 11.90 +/- 0.70 0.029% * 0.0604% (0.61 1.00 0.02 0.02) = 0.000% HD3 PRO 93 - HA PHE 59 13.75 +/- 0.46 0.011% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HA PHE 59 13.35 +/- 1.26 0.017% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 610 (3.16, 4.35, 60.90 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.96, residual support = 55.6: * O T HB3 PHE 59 - HA PHE 59 2.65 +/- 0.19 100.000% * 99.9552% (1.00 10.00 3.96 55.64) = 100.000% kept HB3 TRP 49 - HA PHE 59 20.60 +/- 0.59 0.000% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 611 (4.35, 3.32, 39.73 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.99, residual support = 55.6: * O T HA PHE 59 - HB2 PHE 59 2.96 +/- 0.23 99.927% * 99.8386% (1.00 10.00 2.99 55.64) = 100.000% kept HA ASP- 113 - HB2 PHE 59 10.11 +/- 1.01 0.067% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% HA TRP 87 - HB2 PHE 59 19.28 +/- 0.95 0.002% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB2 PHE 59 17.32 +/- 1.01 0.003% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB2 PHE 59 22.21 +/- 1.27 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 612 (3.32, 3.32, 39.73 ppm): 1 diagonal assignment: * HB2 PHE 59 - HB2 PHE 59 (1.00) kept Peak 613 (3.16, 3.32, 39.73 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 55.6: * O T HB3 PHE 59 - HB2 PHE 59 1.75 +/- 0.00 100.000% * 99.9552% (1.00 10.00 3.44 55.64) = 100.000% kept HB3 TRP 49 - HB2 PHE 59 18.28 +/- 0.93 0.000% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 0 structures by 0.00 A, kept. Peak 614 (4.35, 3.16, 39.73 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.96, residual support = 55.6: * O T HA PHE 59 - HB3 PHE 59 2.65 +/- 0.19 99.924% * 99.8386% (1.00 10.00 3.96 55.64) = 100.000% kept HA ASP- 113 - HB3 PHE 59 8.98 +/- 0.56 0.074% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% HA TRP 87 - HB3 PHE 59 20.04 +/- 0.77 0.001% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB3 PHE 59 17.95 +/- 0.76 0.001% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB3 PHE 59 23.09 +/- 0.90 0.000% * 0.0154% (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 615 (3.32, 3.16, 39.73 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 55.6: * O T HB2 PHE 59 - HB3 PHE 59 1.75 +/- 0.00 99.968% * 99.6348% (1.00 10.00 3.44 55.64) = 100.000% kept QB PHE 55 - HB3 PHE 59 7.13 +/- 0.60 0.026% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HB3 PHE 59 10.05 +/- 0.68 0.003% * 0.0604% (0.61 1.00 0.02 0.02) = 0.000% HD3 PRO 93 - HB3 PHE 59 11.46 +/- 0.65 0.001% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HB3 PHE 59 12.21 +/- 0.95 0.001% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HB3 PHE 59 13.80 +/- 1.20 0.000% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 0 structures by 0.00 A, kept. Peak 616 (3.16, 3.16, 39.73 ppm): 1 diagonal assignment: * HB3 PHE 59 - HB3 PHE 59 (1.00) kept Peak 617 (3.92, 3.92, 62.21 ppm): 1 diagonal assignment: * HA PHE 60 - HA PHE 60 (1.00) kept Peak 618 (3.40, 3.92, 62.21 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 69.8: * O T HB2 PHE 60 - HA PHE 60 2.91 +/- 0.12 99.997% * 99.9010% (1.00 10.00 4.00 69.81) = 100.000% kept HB2 TRP 87 - HA PHE 60 16.74 +/- 0.50 0.003% * 0.0990% (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 619 (2.97, 3.92, 62.21 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 69.8: * O T HB3 PHE 60 - HA PHE 60 2.79 +/- 0.25 99.943% * 99.7797% (1.00 10.00 4.00 69.81) = 100.000% kept HB2 PHE 97 - HA PHE 60 10.62 +/- 0.62 0.039% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HA PHE 60 12.81 +/- 0.69 0.013% * 0.0944% (0.95 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HA PHE 60 15.17 +/- 0.73 0.004% * 0.0486% (0.49 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HA PHE 60 19.42 +/- 1.06 0.001% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 620 (3.92, 3.40, 40.02 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 69.8: * O T HA PHE 60 - HB2 PHE 60 2.91 +/- 0.12 99.923% * 99.8400% (1.00 10.00 4.00 69.81) = 100.000% kept HB THR 94 - HB2 PHE 60 10.84 +/- 0.75 0.041% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% QB SER 117 - HB2 PHE 60 13.43 +/- 0.70 0.011% * 0.0606% (0.61 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 PHE 60 13.33 +/- 0.51 0.011% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% QB SER 48 - HB2 PHE 60 13.71 +/- 0.73 0.010% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HB2 PHE 60 16.03 +/- 0.72 0.004% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 621 (3.40, 3.40, 40.02 ppm): 1 diagonal assignment: * HB2 PHE 60 - HB2 PHE 60 (1.00) kept Peak 622 (2.97, 3.40, 40.02 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 69.8: * O T HB3 PHE 60 - HB2 PHE 60 1.75 +/- 0.00 99.998% * 99.7797% (1.00 10.00 4.00 69.81) = 100.000% kept QE LYS+ 106 - HB2 PHE 60 13.81 +/- 1.14 0.001% * 0.0944% (0.95 1.00 0.02 0.02) = 0.000% HB2 PHE 97 - HB2 PHE 60 12.86 +/- 1.04 0.001% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HB2 PHE 60 15.33 +/- 0.89 0.000% * 0.0486% (0.49 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HB2 PHE 60 21.39 +/- 1.18 0.000% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.59 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 = 69.8: * O T HA PHE 60 - HB3 PHE 60 2.79 +/- 0.25 99.945% * 99.8400% (1.00 10.00 4.00 69.81) = 100.000% kept HB THR 94 - HB3 PHE 60 10.93 +/- 0.97 0.029% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% QB SER 117 - HB3 PHE 60 13.77 +/- 0.65 0.008% * 0.0606% (0.61 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HB3 PHE 60 13.89 +/- 0.60 0.008% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% QB SER 48 - HB3 PHE 60 13.80 +/- 0.79 0.008% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HB3 PHE 60 16.08 +/- 0.74 0.003% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 624 (3.40, 2.97, 40.02 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 69.8: * O T HB2 PHE 60 - HB3 PHE 60 1.75 +/- 0.00 100.000% * 99.9010% (1.00 10.00 4.00 69.81) = 100.000% kept HB2 TRP 87 - HB3 PHE 60 16.99 +/- 1.25 0.000% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 2.59 A violated in 0 structures by 0.00 A, kept. Peak 625 (2.97, 2.97, 40.02 ppm): 1 diagonal assignment: * HB3 PHE 60 - HB3 PHE 60 (1.00) kept Peak 626 (3.74, 3.74, 54.57 ppm): 1 diagonal assignment: * HA ALA 61 - HA ALA 61 (1.00) kept Peak 627 (1.43, 3.74, 54.57 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 2.21, residual support = 17.9: * O T QB ALA 61 - HA ALA 61 2.13 +/- 0.02 99.865% * 98.4786% (1.00 10.00 2.21 17.95) = 100.000% kept QG LYS+ 66 - HA ALA 61 7.16 +/- 0.71 0.080% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% T QB ALA 110 - HA ALA 61 11.79 +/- 0.69 0.004% * 0.9091% (0.92 10.00 0.02 0.02) = 0.000% HB3 LEU 67 - HA ALA 61 9.72 +/- 0.68 0.012% * 0.0950% (0.97 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HA ALA 61 10.96 +/- 0.87 0.006% * 0.0854% (0.87 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA ALA 61 9.21 +/- 0.72 0.018% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HG LEU 73 - HA ALA 61 11.21 +/- 0.77 0.005% * 0.0637% (0.65 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HA ALA 61 10.64 +/- 0.59 0.007% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 80 - HA ALA 61 17.59 +/- 0.98 0.000% * 0.0932% (0.95 1.00 0.02 0.02) = 0.000% HG LEU 40 - HA ALA 61 13.89 +/- 0.87 0.001% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA ALA 61 16.12 +/- 1.65 0.001% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA ALA 61 17.60 +/- 0.90 0.000% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA ALA 61 23.98 +/- 1.32 0.000% * 0.0518% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 628 (3.74, 1.43, 17.92 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 2.21, residual support = 17.9: * O T HA ALA 61 - QB ALA 61 2.13 +/- 0.02 99.444% * 98.9510% (1.00 10.00 2.21 17.95) = 100.000% kept HD3 PRO 58 - QB ALA 61 5.70 +/- 0.37 0.298% * 0.0444% (0.45 1.00 0.02 1.06) = 0.000% HD3 PRO 58 - QB ALA 110 5.96 +/- 0.55 0.240% * 0.0328% (0.33 1.00 0.02 0.02) = 0.000% T HA ALA 61 - QB ALA 110 11.79 +/- 0.69 0.004% * 0.7322% (0.74 10.00 0.02 0.02) = 0.000% HD2 PRO 68 - QB ALA 61 10.52 +/- 0.70 0.008% * 0.0936% (0.95 1.00 0.02 0.02) = 0.000% HA VAL 75 - QB ALA 61 12.09 +/- 0.68 0.003% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HA VAL 75 - QB ALA 110 12.88 +/- 0.49 0.002% * 0.0163% (0.16 1.00 0.02 0.02) = 0.000% HD2 PRO 68 - QB ALA 110 18.25 +/- 1.29 0.000% * 0.0693% (0.70 1.00 0.02 0.02) = 0.000% HA VAL 24 - QB ALA 61 17.68 +/- 0.65 0.000% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HA VAL 24 - QB ALA 110 18.40 +/- 0.39 0.000% * 0.0163% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.00 A, kept. Peak 629 (1.43, 1.43, 17.92 ppm): 2 diagonal assignments: * QB ALA 61 - QB ALA 61 (1.00) kept QB ALA 110 - QB ALA 110 (0.68) kept Peak 630 (4.22, 4.22, 57.45 ppm): 1 diagonal assignment: * HA ASP- 62 - HA ASP- 62 (1.00) kept Peak 631 (2.65, 4.22, 57.45 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 41.0: * O T HB2 ASP- 62 - HA ASP- 62 2.78 +/- 0.25 99.998% * 99.9434% (1.00 10.00 3.00 41.02) = 100.000% kept HB2 PRO 52 - HA ASP- 62 17.50 +/- 0.85 0.002% * 0.0566% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.03 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 2.84 +/- 0.23 99.997% * 99.7306% (0.98 10.00 3.00 41.02) = 100.000% kept HG3 MET 96 - HA ASP- 62 17.67 +/- 0.38 0.002% * 0.0883% (0.87 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HA ASP- 62 23.81 +/- 1.89 0.000% * 0.0658% (0.65 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HA ASP- 62 25.45 +/- 0.53 0.000% * 0.0658% (0.65 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HA ASP- 62 24.92 +/- 1.39 0.000% * 0.0495% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.06 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 2.78 +/- 0.25 99.971% * 99.8236% (1.00 10.00 3.00 41.02) = 100.000% kept HA SER 117 - HB2 ASP- 62 11.24 +/- 0.63 0.029% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% HB THR 26 - HB2 ASP- 62 24.66 +/- 0.71 0.000% * 0.0921% (0.92 1.00 0.02 0.02) = 0.000% HA SER 82 - HB2 ASP- 62 27.33 +/- 0.60 0.000% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 634 (2.65, 2.65, 41.28 ppm): 1 diagonal assignment: * HB2 ASP- 62 - HB2 ASP- 62 (1.00) kept Peak 635 (2.45, 2.65, 41.28 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 3.0, residual support = 41.0: * O T HB3 ASP- 62 - HB2 ASP- 62 1.75 +/- 0.00 100.000% * 99.7306% (0.98 10.00 3.00 41.02) = 100.000% kept HG3 MET 96 - HB2 ASP- 62 16.73 +/- 0.84 0.000% * 0.0883% (0.87 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HB2 ASP- 62 24.85 +/- 2.07 0.000% * 0.0658% (0.65 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HB2 ASP- 62 24.73 +/- 0.82 0.000% * 0.0658% (0.65 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HB2 ASP- 62 25.77 +/- 1.30 0.000% * 0.0495% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 636 (4.22, 2.45, 41.28 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 3.0, residual support = 41.0: * O T HA ASP- 62 - HB3 ASP- 62 2.84 +/- 0.23 99.960% * 99.8236% (0.98 10.00 3.00 41.02) = 100.000% kept HA SER 117 - HB3 ASP- 62 11.19 +/- 1.03 0.039% * 0.0565% (0.55 1.00 0.02 0.02) = 0.000% HB THR 26 - HB3 ASP- 62 24.50 +/- 0.57 0.000% * 0.0921% (0.90 1.00 0.02 0.02) = 0.000% HA SER 82 - HB3 ASP- 62 27.16 +/- 0.75 0.000% * 0.0278% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 3.11 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 41.02) = 100.000% kept T HB2 PRO 52 - HB3 ASP- 62 15.50 +/- 1.17 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 = 243.6: * O T HB2 LEU 63 - HA LEU 63 2.96 +/- 0.05 99.809% * 99.1997% (1.00 10.00 6.28 243.63) = 100.000% kept HB3 ASP- 44 - HA LEU 63 9.88 +/- 0.49 0.076% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA LEU 63 10.30 +/- 0.79 0.065% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA LEU 63 13.36 +/- 0.70 0.013% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA LEU 63 13.43 +/- 0.68 0.012% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA LEU 63 14.69 +/- 0.88 0.007% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA LEU 63 16.73 +/- 0.81 0.003% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HA LEU 63 18.43 +/- 0.76 0.002% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA LEU 63 14.13 +/- 0.57 0.009% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LEU 63 18.76 +/- 0.49 0.002% * 0.0681% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA LEU 63 20.40 +/- 0.51 0.001% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA LEU 63 20.17 +/- 0.74 0.001% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 88 - HA LEU 63 20.96 +/- 0.47 0.001% * 0.0174% (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 641 (0.88, 3.50, 57.67 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 243.6: * O T HB3 LEU 63 - HA LEU 63 2.58 +/- 0.17 96.728% * 99.7424% (1.00 10.00 5.98 243.63) = 99.999% kept QD1 LEU 123 - HA LEU 63 5.15 +/- 0.81 2.218% * 0.0340% (0.34 1.00 0.02 0.02) = 0.001% QG1 VAL 70 - HA LEU 63 5.88 +/- 0.53 0.943% * 0.0565% (0.57 1.00 0.02 0.02) = 0.001% QG1 VAL 18 - HA LEU 63 8.65 +/- 0.66 0.086% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HA LEU 63 10.92 +/- 0.93 0.022% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HA LEU 63 14.58 +/- 0.41 0.003% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 642 (1.06, 3.50, 57.67 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 243.6: * O T HG LEU 63 - HA LEU 63 2.81 +/- 0.35 99.739% * 99.8120% (1.00 10.00 5.98 243.63) = 100.000% kept QG1 VAL 107 - HA LEU 63 8.07 +/- 0.60 0.249% * 0.0154% (0.15 1.00 0.02 0.15) = 0.000% HG3 LYS+ 112 - HA LEU 63 13.29 +/- 0.79 0.011% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HA LEU 63 19.80 +/- 0.57 0.001% * 0.0963% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.03 A, kept. Peak 643 (0.58, 3.50, 57.67 ppm): 7 chemical-shift based assignments, quality = 0.602, support = 5.73, residual support = 243.6: T QD2 LEU 63 - HA LEU 63 2.28 +/- 0.31 94.943% * 35.7505% (0.57 10.00 5.74 243.63) = 91.733% kept * T QD1 LEU 63 - HA LEU 63 3.84 +/- 0.12 4.844% * 63.1462% (1.00 10.00 5.65 243.63) = 8.266% kept QD2 LEU 115 - HA LEU 63 7.12 +/- 0.86 0.194% * 0.0527% (0.84 1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HA LEU 63 10.53 +/- 0.56 0.013% * 0.3575% (0.57 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HA LEU 63 11.89 +/- 0.64 0.005% * 0.6315% (1.00 10.00 0.02 0.02) = 0.000% QD2 LEU 80 - HA LEU 63 17.53 +/- 0.64 0.001% * 0.0506% (0.80 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HA LEU 63 17.06 +/- 0.38 0.001% * 0.0111% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.67 A violated in 0 structures by 0.02 A, kept. Peak 644 (0.57, 3.50, 57.67 ppm): 8 chemical-shift based assignments, quality = 0.988, support = 5.73, residual support = 243.6: * T QD2 LEU 63 - HA LEU 63 2.28 +/- 0.31 94.947% * 63.5438% (1.00 10.00 5.74 243.63) = 97.193% kept T QD1 LEU 63 - HA LEU 63 3.84 +/- 0.12 4.844% * 35.9756% (0.57 10.00 5.65 243.63) = 2.807% kept QD2 LEU 115 - HA LEU 63 7.12 +/- 0.86 0.194% * 0.0158% (0.25 1.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HA LEU 63 11.89 +/- 0.64 0.005% * 0.3598% (0.57 10.00 0.02 0.02) = 0.000% QG2 VAL 41 - HA LEU 63 11.90 +/- 0.47 0.005% * 0.0385% (0.61 1.00 0.02 0.02) = 0.000% QD2 LEU 98 - HA LEU 63 12.92 +/- 0.43 0.003% * 0.0261% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - HA LEU 63 17.76 +/- 1.32 0.000% * 0.0261% (0.41 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HA LEU 63 17.53 +/- 0.64 0.001% * 0.0141% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.67 A violated in 0 structures by 0.02 A, kept. Peak 645 (3.50, 1.34, 41.55 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.28, residual support = 243.6: * O T HA LEU 63 - HB2 LEU 63 2.96 +/- 0.05 99.997% * 99.2046% (1.00 10.00 6.28 243.63) = 100.000% kept T HB2 HIS 22 - HB2 LEU 63 20.29 +/- 0.92 0.001% * 0.7581% (0.76 10.00 0.02 0.02) = 0.000% HA2 GLY 101 - HB2 LEU 63 19.01 +/- 0.71 0.001% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 646 (1.34, 1.34, 41.55 ppm): 1 diagonal assignment: * HB2 LEU 63 - HB2 LEU 63 (1.00) kept Peak 647 (0.88, 1.34, 41.55 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 243.6: * O T HB3 LEU 63 - HB2 LEU 63 1.75 +/- 0.00 99.895% * 99.7424% (1.00 10.00 6.31 243.63) = 100.000% kept QG1 VAL 18 - HB2 LEU 63 6.76 +/- 0.83 0.042% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - HB2 LEU 63 6.93 +/- 0.64 0.032% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HB2 LEU 63 7.29 +/- 0.87 0.026% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HB2 LEU 63 10.10 +/- 1.26 0.004% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HB2 LEU 63 12.92 +/- 0.48 0.001% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 648 (1.06, 1.34, 41.55 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 243.6: * O T HG LEU 63 - HB2 LEU 63 2.59 +/- 0.17 99.732% * 99.8120% (1.00 10.00 6.31 243.63) = 100.000% kept QG1 VAL 107 - HB2 LEU 63 7.34 +/- 0.74 0.259% * 0.0154% (0.15 1.00 0.02 0.15) = 0.000% HG3 LYS+ 112 - HB2 LEU 63 12.56 +/- 0.74 0.008% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HB2 LEU 63 17.83 +/- 0.75 0.001% * 0.0963% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.01 A, kept. Peak 649 (0.58, 1.34, 41.55 ppm): 7 chemical-shift based assignments, quality = 0.957, support = 6.21, residual support = 243.6: * O T QD1 LEU 63 - HB2 LEU 63 2.29 +/- 0.12 83.643% * 63.1462% (1.00 10.00 6.20 243.63) = 90.146% kept O T QD2 LEU 63 - HB2 LEU 63 3.11 +/- 0.26 16.149% * 35.7505% (0.57 10.00 6.26 243.63) = 9.854% kept QD2 LEU 115 - HB2 LEU 63 6.82 +/- 1.01 0.187% * 0.0527% (0.84 1.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HB2 LEU 63 10.37 +/- 0.94 0.011% * 0.6315% (1.00 10.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HB2 LEU 63 11.04 +/- 0.61 0.007% * 0.3575% (0.57 10.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LEU 63 15.39 +/- 0.75 0.001% * 0.0506% (0.80 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 LEU 63 14.98 +/- 0.56 0.001% * 0.0111% (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 650 (0.57, 1.34, 41.55 ppm): 8 chemical-shift based assignments, quality = 0.676, support = 6.22, residual support = 243.6: O T QD1 LEU 63 - HB2 LEU 63 2.29 +/- 0.12 83.639% * 35.9756% (0.57 10.00 6.20 243.63) = 74.570% kept * O T QD2 LEU 63 - HB2 LEU 63 3.11 +/- 0.26 16.148% * 63.5438% (1.00 10.00 6.26 243.63) = 25.430% kept T QD1 LEU 73 - HB2 LEU 63 10.37 +/- 0.94 0.011% * 0.3598% (0.57 10.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 LEU 63 6.82 +/- 1.01 0.187% * 0.0158% (0.25 1.00 0.02 0.02) = 0.000% QG2 VAL 41 - HB2 LEU 63 10.95 +/- 0.66 0.008% * 0.0385% (0.61 1.00 0.02 0.02) = 0.000% QD2 LEU 98 - HB2 LEU 63 11.85 +/- 0.56 0.005% * 0.0261% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - HB2 LEU 63 15.55 +/- 1.42 0.001% * 0.0261% (0.41 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LEU 63 15.39 +/- 0.75 0.001% * 0.0141% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.88 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 = 243.6: * O T HA LEU 63 - HB3 LEU 63 2.58 +/- 0.17 99.998% * 99.8862% (1.00 10.00 5.98 243.63) = 100.000% kept HA2 GLY 101 - HB3 LEU 63 17.71 +/- 0.80 0.001% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - HB3 LEU 63 20.81 +/- 1.14 0.000% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 652 (1.34, 0.88, 41.55 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 243.6: * O T HB2 LEU 63 - HB3 LEU 63 1.75 +/- 0.00 99.980% * 99.1997% (1.00 10.00 6.31 243.63) = 100.000% kept HB3 ASP- 44 - HB3 LEU 63 7.92 +/- 0.79 0.014% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB3 LEU 63 11.23 +/- 0.80 0.002% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB3 LEU 63 11.31 +/- 0.95 0.002% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HB3 LEU 63 12.16 +/- 0.86 0.001% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB3 LEU 63 13.71 +/- 0.97 0.000% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HB3 LEU 63 16.20 +/- 1.28 0.000% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB3 LEU 63 16.20 +/- 1.04 0.000% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HB3 LEU 63 12.58 +/- 0.71 0.001% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 84 - HB3 LEU 63 16.94 +/- 0.63 0.000% * 0.0681% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 LEU 63 18.17 +/- 0.94 0.000% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB3 LEU 63 18.98 +/- 1.13 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 88 - HB3 LEU 63 19.22 +/- 0.56 0.000% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.53 A violated in 0 structures by 0.00 A, kept. Peak 653 (0.88, 0.88, 41.55 ppm): 1 diagonal assignment: * HB3 LEU 63 - HB3 LEU 63 (1.00) kept Peak 654 (1.06, 0.88, 41.55 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 243.6: * O T HG LEU 63 - HB3 LEU 63 2.97 +/- 0.15 99.438% * 99.8120% (1.00 10.00 6.00 243.63) = 100.000% kept QG1 VAL 107 - HB3 LEU 63 7.46 +/- 0.87 0.548% * 0.0154% (0.15 1.00 0.02 0.15) = 0.000% HG3 LYS+ 112 - HB3 LEU 63 13.75 +/- 0.84 0.012% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HB3 LEU 63 17.83 +/- 0.98 0.002% * 0.0963% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.11 A, kept. Peak 655 (0.58, 0.88, 41.55 ppm): 7 chemical-shift based assignments, quality = 0.824, support = 5.92, residual support = 243.6: * O T QD1 LEU 63 - HB3 LEU 63 2.44 +/- 0.14 45.404% * 63.1462% (1.00 10.00 5.90 243.63) = 59.548% kept O T QD2 LEU 63 - HB3 LEU 63 2.39 +/- 0.29 54.478% * 35.7505% (0.57 10.00 5.96 243.63) = 40.451% kept T QD1 LEU 73 - HB3 LEU 63 10.07 +/- 1.15 0.010% * 0.6315% (1.00 10.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 LEU 63 7.56 +/- 1.12 0.095% * 0.0527% (0.84 1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HB3 LEU 63 9.85 +/- 0.63 0.011% * 0.3575% (0.57 10.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LEU 63 15.64 +/- 0.97 0.001% * 0.0506% (0.80 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB3 LEU 63 15.08 +/- 0.76 0.001% * 0.0111% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 656 (0.57, 0.88, 41.55 ppm): 8 chemical-shift based assignments, quality = 0.861, support = 5.94, residual support = 243.6: * O T QD2 LEU 63 - HB3 LEU 63 2.39 +/- 0.29 54.477% * 63.5438% (1.00 10.00 5.96 243.63) = 67.942% kept O T QD1 LEU 63 - HB3 LEU 63 2.44 +/- 0.14 45.403% * 35.9756% (0.57 10.00 5.90 243.63) = 32.058% kept T QD1 LEU 73 - HB3 LEU 63 10.07 +/- 1.15 0.010% * 0.3598% (0.57 10.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 LEU 63 7.56 +/- 1.12 0.095% * 0.0158% (0.25 1.00 0.02 0.02) = 0.000% QG2 VAL 41 - HB3 LEU 63 10.15 +/- 0.91 0.009% * 0.0385% (0.61 1.00 0.02 0.02) = 0.000% QD2 LEU 98 - HB3 LEU 63 11.15 +/- 0.68 0.005% * 0.0261% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - HB3 LEU 63 15.89 +/- 1.51 0.001% * 0.0261% (0.41 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LEU 63 15.64 +/- 0.97 0.001% * 0.0141% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 657 (3.50, 1.06, 26.21 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 243.6: * O T HA LEU 63 - HG LEU 63 2.81 +/- 0.35 99.998% * 99.8862% (1.00 10.00 5.98 243.63) = 100.000% kept HA2 GLY 101 - HG LEU 63 18.72 +/- 0.84 0.002% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - HG LEU 63 21.95 +/- 0.98 0.001% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 4.00 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 = 243.6: * O T HB2 LEU 63 - HG LEU 63 2.59 +/- 0.17 99.799% * 99.1997% (1.00 10.00 6.31 243.63) = 100.000% kept HB3 ASP- 44 - HG LEU 63 8.03 +/- 0.58 0.130% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG LEU 63 11.45 +/- 0.86 0.020% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG LEU 63 11.20 +/- 0.90 0.016% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG LEU 63 12.23 +/- 0.74 0.011% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG LEU 63 14.49 +/- 1.05 0.003% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HG LEU 63 14.82 +/- 1.13 0.004% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HG LEU 63 12.29 +/- 0.56 0.011% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG LEU 63 17.71 +/- 0.88 0.001% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG LEU 63 17.09 +/- 0.55 0.001% * 0.0681% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG LEU 63 18.88 +/- 0.68 0.001% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HG LEU 63 20.65 +/- 0.98 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG LEU 63 19.09 +/- 0.46 0.001% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 659 (0.88, 1.06, 26.21 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 243.6: * O T HB3 LEU 63 - HG LEU 63 2.97 +/- 0.15 97.354% * 99.7424% (1.00 10.00 6.00 243.63) = 99.999% kept QD1 LEU 123 - HG LEU 63 6.16 +/- 0.74 1.463% * 0.0340% (0.34 1.00 0.02 0.02) = 0.001% QG1 VAL 70 - HG LEU 63 6.84 +/- 0.82 0.802% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HG LEU 63 8.25 +/- 0.94 0.308% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HG LEU 63 10.94 +/- 1.25 0.054% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HG LEU 63 12.54 +/- 0.43 0.018% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 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 = 243.6: * O T QD1 LEU 63 - HG LEU 63 2.11 +/- 0.01 50.401% * 63.0834% (1.00 10.00 5.63 243.63) = 64.333% kept O T QD2 LEU 63 - HG LEU 63 2.12 +/- 0.01 49.356% * 35.7149% (0.57 10.00 5.71 243.63) = 35.667% kept QD2 LEU 115 - HG LEU 63 5.84 +/- 1.20 0.236% * 0.0527% (0.84 1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HG LEU 63 10.26 +/- 0.79 0.005% * 0.3571% (0.57 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HG LEU 63 11.40 +/- 0.74 0.002% * 0.6308% (1.00 10.00 0.02 0.02) = 0.000% T QG1 VAL 83 - HG LEU 63 15.81 +/- 0.54 0.000% * 0.1105% (0.18 10.00 0.02 0.02) = 0.000% QD2 LEU 80 - HG LEU 63 16.46 +/- 0.79 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 = 5.68, residual support = 243.6: * O T QD2 LEU 63 - HG LEU 63 2.12 +/- 0.01 49.356% * 63.5438% (1.00 10.00 5.71 243.63) = 63.366% kept O T QD1 LEU 63 - HG LEU 63 2.11 +/- 0.01 50.401% * 35.9756% (0.57 10.00 5.63 243.63) = 36.634% kept QD2 LEU 115 - HG LEU 63 5.84 +/- 1.20 0.236% * 0.0158% (0.25 1.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HG LEU 63 11.40 +/- 0.74 0.002% * 0.3598% (0.57 10.00 0.02 0.02) = 0.000% QG2 VAL 41 - HG LEU 63 11.37 +/- 0.66 0.002% * 0.0385% (0.61 1.00 0.02 0.02) = 0.000% QD2 LEU 98 - HG LEU 63 11.94 +/- 0.58 0.002% * 0.0261% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - HG LEU 63 16.64 +/- 1.30 0.000% * 0.0261% (0.41 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HG LEU 63 16.46 +/- 0.79 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 = 5.65, residual support = 243.6: * T HA LEU 63 - QD1 LEU 63 3.84 +/- 0.12 96.058% * 98.5216% (1.00 10.00 5.65 243.63) = 99.998% kept T HA LEU 63 - QD1 LEU 73 11.89 +/- 0.64 0.114% * 0.9852% (1.00 10.00 0.02 0.02) = 0.001% T HA LEU 63 - QD1 LEU 104 10.53 +/- 0.56 0.239% * 0.2412% (0.24 10.00 0.02 0.02) = 0.001% HB2 HIS 22 - QD1 LEU 73 9.90 +/- 0.75 0.378% * 0.0753% (0.76 1.00 0.02 0.02) = 0.000% HA2 GLY 101 - QD1 LEU 104 7.43 +/- 1.13 3.025% * 0.0091% (0.09 1.00 0.02 0.02) = 0.000% HA2 GLY 101 - QD1 LEU 73 12.21 +/- 1.63 0.135% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HA2 GLY 101 - QD1 LEU 63 14.40 +/- 0.56 0.036% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - QD1 LEU 63 17.27 +/- 0.65 0.012% * 0.0753% (0.76 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - QD1 LEU 104 22.82 +/- 0.58 0.002% * 0.0184% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.11 A, kept. Peak 664 (1.34, 0.58, 26.34 ppm): 39 chemical-shift based assignments, quality = 1.0, support = 6.2, residual support = 243.6: * O T HB2 LEU 63 - QD1 LEU 63 2.29 +/- 0.12 93.287% * 95.2053% (1.00 10.00 6.20 243.63) = 99.997% kept HB2 LEU 31 - QD1 LEU 73 4.91 +/- 0.22 1.045% * 0.0854% (0.90 1.00 0.02 3.27) = 0.001% HB3 ASP- 44 - QD1 LEU 63 5.21 +/- 0.50 0.799% * 0.0933% (0.98 1.00 0.02 0.02) = 0.001% HG2 LYS+ 99 - QD1 LEU 104 3.93 +/- 0.22 4.061% * 0.0132% (0.14 1.00 0.02 18.75) = 0.001% T HB3 LEU 80 - QD1 LEU 73 8.52 +/- 0.40 0.039% * 0.9332% (0.98 10.00 0.02 0.02) = 0.000% T HB2 LEU 63 - QD1 LEU 73 10.37 +/- 0.94 0.013% * 0.9521% (1.00 10.00 0.02 0.02) = 0.000% HG LEU 98 - QD1 LEU 73 7.50 +/- 0.79 0.094% * 0.0762% (0.80 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD1 LEU 73 7.93 +/- 0.64 0.065% * 0.0933% (0.98 1.00 0.02 6.32) = 0.000% HG LEU 98 - QD1 LEU 104 6.85 +/- 0.62 0.188% * 0.0187% (0.20 1.00 0.02 6.74) = 0.000% HB3 PRO 93 - QD1 LEU 63 8.15 +/- 0.68 0.055% * 0.0616% (0.65 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD1 LEU 63 8.58 +/- 0.52 0.038% * 0.0762% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 104 7.35 +/- 0.81 0.114% * 0.0209% (0.22 1.00 0.02 0.02) = 0.000% T HB2 LEU 63 - QD1 LEU 104 11.04 +/- 0.61 0.009% * 0.2330% (0.24 10.00 0.02 0.02) = 0.000% T HB3 LEU 80 - QD1 LEU 63 14.17 +/- 0.42 0.002% * 0.9332% (0.98 10.00 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 63 10.21 +/- 0.59 0.014% * 0.0854% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 73 10.34 +/- 0.42 0.012% * 0.0654% (0.69 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD1 LEU 63 11.25 +/- 0.69 0.007% * 0.0795% (0.84 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 63 8.65 +/- 0.49 0.039% * 0.0147% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD1 LEU 63 11.67 +/- 0.72 0.006% * 0.0539% (0.57 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 104 7.68 +/- 0.33 0.071% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD1 LEU 73 12.11 +/- 0.56 0.005% * 0.0539% (0.57 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD1 LEU 63 13.32 +/- 0.61 0.003% * 0.0854% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 63 12.81 +/- 0.43 0.003% * 0.0654% (0.69 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD1 LEU 73 12.23 +/- 0.47 0.004% * 0.0427% (0.45 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 73 13.18 +/- 0.74 0.003% * 0.0616% (0.65 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 73 15.00 +/- 0.81 0.001% * 0.0854% (0.90 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD1 LEU 104 11.22 +/- 0.47 0.007% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD1 LEU 104 13.01 +/- 0.58 0.003% * 0.0228% (0.24 1.00 0.02 0.02) = 0.000% T HB3 LEU 80 - QD1 LEU 104 19.00 +/- 0.77 0.000% * 0.2284% (0.24 10.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD1 LEU 104 13.00 +/- 0.73 0.003% * 0.0209% (0.22 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 73 12.54 +/- 0.91 0.004% * 0.0147% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD1 LEU 73 13.42 +/- 0.47 0.002% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD1 LEU 63 16.57 +/- 0.64 0.001% * 0.0427% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD1 LEU 63 14.38 +/- 0.36 0.002% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD1 LEU 73 18.88 +/- 0.69 0.000% * 0.0795% (0.84 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD1 LEU 104 16.11 +/- 0.41 0.001% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 104 16.09 +/- 0.62 0.001% * 0.0151% (0.16 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 104 16.67 +/- 0.47 0.001% * 0.0160% (0.17 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD1 LEU 104 16.30 +/- 0.70 0.001% * 0.0041% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.60 A violated in 0 structures by 0.00 A, kept. Peak 665 (0.88, 0.58, 26.34 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 5.9, residual support = 243.6: * O T HB3 LEU 63 - QD1 LEU 63 2.44 +/- 0.14 59.085% * 98.2083% (1.00 10.00 5.90 243.63) = 99.976% kept QD1 LEU 71 - QD1 LEU 73 3.03 +/- 1.11 38.940% * 0.0335% (0.34 1.00 0.02 0.02) = 0.022% QG1 VAL 18 - QD1 LEU 73 5.82 +/- 0.58 0.390% * 0.0675% (0.69 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - QD1 LEU 63 5.83 +/- 0.48 0.355% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - QD1 LEU 63 6.36 +/- 0.72 0.243% * 0.0675% (0.69 1.00 0.02 0.02) = 0.000% T HB3 LEU 63 - QD1 LEU 73 10.07 +/- 1.15 0.015% * 0.9821% (1.00 10.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD1 LEU 63 6.12 +/- 0.61 0.311% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - QD1 LEU 104 5.93 +/- 0.83 0.410% * 0.0136% (0.14 1.00 0.02 0.02) = 0.000% T HB3 LEU 63 - QD1 LEU 104 9.85 +/- 0.63 0.016% * 0.2404% (0.24 10.00 0.02 0.02) = 0.000% QG1 VAL 70 - QD1 LEU 73 8.52 +/- 0.32 0.034% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD1 LEU 63 8.34 +/- 0.93 0.042% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - QD1 LEU 63 9.20 +/- 0.37 0.022% * 0.0635% (0.65 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD1 LEU 104 7.56 +/- 0.83 0.098% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD1 LEU 104 9.26 +/- 0.68 0.027% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - QD1 LEU 73 12.77 +/- 0.64 0.003% * 0.0635% (0.65 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD1 LEU 73 12.93 +/- 1.07 0.004% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - QD1 LEU 104 12.75 +/- 1.05 0.003% * 0.0165% (0.17 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - QD1 LEU 104 12.60 +/- 0.23 0.003% * 0.0156% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 666 (1.06, 0.58, 26.34 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.63, residual support = 243.6: * O T HG LEU 63 - QD1 LEU 63 2.11 +/- 0.01 97.988% * 98.0591% (1.00 10.00 5.63 243.63) = 99.997% kept T QG1 VAL 107 - QD1 LEU 63 4.28 +/- 0.57 1.902% * 0.1513% (0.15 10.00 0.02 0.15) = 0.003% QG2 VAL 24 - QD1 LEU 73 7.47 +/- 0.36 0.052% * 0.0946% (0.97 1.00 0.02 0.02) = 0.000% T HG LEU 63 - QD1 LEU 73 11.40 +/- 0.74 0.004% * 0.9806% (1.00 10.00 0.02 0.02) = 0.000% T HG LEU 63 - QD1 LEU 104 10.26 +/- 0.79 0.009% * 0.2400% (0.24 10.00 0.02 0.02) = 0.000% T QG1 VAL 107 - QD1 LEU 104 8.20 +/- 0.30 0.029% * 0.0370% (0.04 10.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 63 10.01 +/- 0.83 0.010% * 0.0749% (0.76 1.00 0.02 0.02) = 0.000% T QG1 VAL 107 - QD1 LEU 73 11.61 +/- 0.52 0.004% * 0.1513% (0.15 10.00 0.02 0.02) = 0.000% QG2 VAL 24 - QD1 LEU 63 14.23 +/- 0.42 0.001% * 0.0946% (0.97 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 73 19.14 +/- 1.06 0.000% * 0.0749% (0.76 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - QD1 LEU 104 16.08 +/- 0.65 0.001% * 0.0232% (0.24 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 104 17.67 +/- 0.65 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 = 5.74, residual support = 243.6: * T HA LEU 63 - QD2 LEU 63 2.28 +/- 0.31 99.997% * 99.8862% (1.00 10.00 5.74 243.63) = 100.000% kept HA2 GLY 101 - QD2 LEU 63 14.37 +/- 0.76 0.002% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - QD2 LEU 63 19.03 +/- 0.68 0.000% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 0 structures by 0.02 A, kept. Peak 670 (1.34, 0.57, 23.00 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 6.26, residual support = 243.6: * O T HB2 LEU 63 - QD2 LEU 63 3.11 +/- 0.26 98.623% * 98.3391% (1.00 10.00 6.26 243.63) = 99.999% kept HB3 ASP- 44 - QD2 LEU 63 7.56 +/- 0.58 0.539% * 0.0964% (0.98 1.00 0.02 0.02) = 0.001% QB ALA 124 - QD2 LEU 63 8.38 +/- 0.53 0.318% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD2 LEU 63 9.33 +/- 0.67 0.169% * 0.0787% (0.80 1.00 0.02 0.02) = 0.000% T HB3 LEU 80 - QD2 LEU 63 16.30 +/- 0.41 0.005% * 0.9639% (0.98 10.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD2 LEU 63 10.39 +/- 0.75 0.077% * 0.0636% (0.65 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD2 LEU 63 10.88 +/- 0.95 0.073% * 0.0557% (0.57 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD2 LEU 63 12.47 +/- 0.86 0.027% * 0.0821% (0.84 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD2 LEU 63 9.50 +/- 0.33 0.135% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD2 LEU 63 14.32 +/- 0.90 0.013% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD2 LEU 63 14.72 +/- 0.54 0.010% * 0.0675% (0.69 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD2 LEU 63 16.03 +/- 0.98 0.006% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD2 LEU 63 16.07 +/- 0.31 0.006% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 671 (0.88, 0.57, 23.00 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.96, residual support = 243.6: * O T HB3 LEU 63 - QD2 LEU 63 2.39 +/- 0.29 92.418% * 99.7424% (1.00 10.00 5.96 243.63) = 99.996% kept QD1 LEU 123 - QD2 LEU 63 4.19 +/- 0.58 4.681% * 0.0340% (0.34 1.00 0.02 0.02) = 0.002% QG1 VAL 70 - QD2 LEU 63 4.52 +/- 0.76 2.698% * 0.0565% (0.57 1.00 0.02 0.02) = 0.002% QG1 VAL 18 - QD2 LEU 63 7.67 +/- 0.80 0.139% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD2 LEU 63 8.74 +/- 1.19 0.047% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - QD2 LEU 63 10.70 +/- 0.48 0.018% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.03 A, kept. Peak 672 (1.06, 0.57, 23.00 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.71, residual support = 243.6: * O T HG LEU 63 - QD2 LEU 63 2.12 +/- 0.01 99.236% * 99.6738% (1.00 10.00 5.71 243.63) = 99.999% kept T QG1 VAL 107 - QD2 LEU 63 5.01 +/- 0.68 0.757% * 0.1538% (0.15 10.00 0.02 0.15) = 0.001% HG3 LYS+ 112 - QD2 LEU 63 10.83 +/- 1.00 0.006% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - QD2 LEU 63 15.71 +/- 0.40 0.001% * 0.0962% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.54 A violated in 0 structures by 0.00 A, kept. Peak 673 (0.58, 0.57, 23.00 ppm): 1 diagonal assignment: QD2 LEU 63 - QD2 LEU 63 (0.57) kept Reference assignment not found: QD1 LEU 63 - QD2 LEU 63 Peak 674 (0.57, 0.57, 23.00 ppm): 1 diagonal assignment: * QD2 LEU 63 - QD2 LEU 63 (1.00) kept Peak 675 (2.84, 2.84, 53.98 ppm): 1 diagonal assignment: * HA ALA 64 - HA ALA 64 (1.00) kept Peak 676 (0.40, 2.84, 53.98 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 19.8: * O T QB ALA 64 - HA ALA 64 2.13 +/- 0.02 100.000% * 99.9825% (1.00 10.00 2.00 19.80) = 100.000% kept QB ALA 47 - HA ALA 64 16.74 +/- 0.79 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 677 (2.84, 0.40, 18.57 ppm): 3 chemical-shift based assignments, quality = 0.932, support = 2.06, residual support = 22.3: * O T HA ALA 64 - QB ALA 64 2.13 +/- 0.02 75.306% * 72.6945% (1.00 10.00 2.00 19.80) = 89.042% kept T HB2 PHE 72 - QB ALA 64 2.66 +/- 0.37 24.693% * 27.2831% (0.38 10.00 2.56 42.25) = 10.958% kept HB3 ASN 35 - QB ALA 64 15.77 +/- 0.53 0.000% * 0.0224% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 678 (0.40, 0.40, 18.57 ppm): 1 diagonal assignment: * QB ALA 64 - QB ALA 64 (1.00) kept Peak 679 (3.96, 3.96, 58.29 ppm): 2 diagonal assignments: * HA LYS+ 65 - HA LYS+ 65 (0.85) kept HA LYS+ 121 - HA LYS+ 121 (0.06) kept Peak 680 (1.80, 3.96, 58.29 ppm): 16 chemical-shift based assignments, quality = 0.923, support = 6.3, residual support = 159.8: * O T QB LYS+ 65 - HA LYS+ 65 2.43 +/- 0.09 98.877% * 99.3780% (0.92 10.00 6.30 159.85) = 99.999% kept QB LYS+ 66 - HA LYS+ 65 5.43 +/- 0.06 0.820% * 0.0563% (0.52 1.00 0.02 26.70) = 0.000% HB3 GLN 17 - HA LYS+ 65 7.05 +/- 0.95 0.254% * 0.0603% (0.56 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HA LYS+ 65 12.94 +/- 0.42 0.005% * 0.0992% (0.92 1.00 0.02 0.02) = 0.000% T QB LYS+ 65 - HA LYS+ 121 14.23 +/- 0.58 0.003% * 0.1121% (0.10 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - HA LYS+ 121 9.86 +/- 0.75 0.025% * 0.0063% (0.06 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HA LYS+ 121 12.17 +/- 0.73 0.007% * 0.0110% (0.10 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA LYS+ 65 19.10 +/- 0.93 0.000% * 0.0830% (0.77 1.00 0.02 0.02) = 0.000% HB VAL 41 - HA LYS+ 65 17.18 +/- 0.60 0.001% * 0.0373% (0.35 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HA LYS+ 65 21.21 +/- 0.94 0.000% * 0.0974% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HA LYS+ 121 15.60 +/- 0.80 0.002% * 0.0112% (0.10 1.00 0.02 0.02) = 0.000% HB VAL 41 - HA LYS+ 121 14.45 +/- 0.91 0.002% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA LYS+ 121 14.02 +/- 0.62 0.003% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA LYS+ 65 21.59 +/- 0.78 0.000% * 0.0248% (0.23 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA LYS+ 121 19.10 +/- 0.41 0.000% * 0.0094% (0.09 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HA LYS+ 121 21.52 +/- 1.01 0.000% * 0.0068% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 682 (1.50, 3.96, 58.29 ppm): 20 chemical-shift based assignments, quality = 0.868, support = 5.45, residual support = 170.2: * O T HG2 LYS+ 65 - HA LYS+ 65 2.77 +/- 0.57 38.941% * 85.7577% (0.92 10.00 5.27 159.85) = 93.570% kept O T HB3 LYS+ 121 - HA LYS+ 121 2.56 +/- 0.28 49.048% * 2.4132% (0.03 10.00 8.22 321.68) = 3.316% kept T HD2 LYS+ 121 - HA LYS+ 121 3.63 +/- 0.51 11.558% * 9.5922% (0.10 10.00 7.76 321.68) = 3.106% kept T QD LYS+ 66 - HA LYS+ 65 5.79 +/- 0.40 0.389% * 0.6227% (0.67 10.00 0.02 26.70) = 0.007% T HD2 LYS+ 121 - HA LYS+ 65 15.79 +/- 1.60 0.001% * 0.8500% (0.91 10.00 0.02 0.02) = 0.000% T QD LYS+ 66 - HA LYS+ 121 11.36 +/- 0.62 0.007% * 0.0703% (0.08 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 65 13.59 +/- 0.88 0.003% * 0.1323% (0.14 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 65 12.62 +/- 0.84 0.004% * 0.0716% (0.77 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - HA LYS+ 65 16.50 +/- 0.99 0.001% * 0.2138% (0.23 10.00 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 121 8.92 +/- 0.68 0.034% * 0.0024% (0.03 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 65 16.33 +/- 0.59 0.001% * 0.0850% (0.91 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HA LYS+ 65 13.14 +/- 1.19 0.003% * 0.0191% (0.21 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HA LYS+ 121 17.23 +/- 1.02 0.001% * 0.0968% (0.10 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - HA LYS+ 121 11.25 +/- 0.69 0.008% * 0.0022% (0.02 1.00 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 65 18.41 +/- 0.81 0.000% * 0.0214% (0.23 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 121 20.28 +/- 0.86 0.000% * 0.0149% (0.02 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 121 14.09 +/- 0.31 0.002% * 0.0017% (0.02 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 65 20.31 +/- 0.58 0.000% * 0.0150% (0.16 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 121 20.53 +/- 0.89 0.000% * 0.0081% (0.09 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 121 22.38 +/- 0.60 0.000% * 0.0096% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 683 (1.38, 3.96, 58.29 ppm): 28 chemical-shift based assignments, quality = 0.917, support = 5.24, residual support = 158.8: * O T HG3 LYS+ 65 - HA LYS+ 65 2.96 +/- 0.64 77.393% * 94.0974% (0.92 10.00 5.27 159.85) = 99.357% kept T HD3 LYS+ 121 - HA LYS+ 121 4.17 +/- 0.79 22.407% * 2.1015% (0.02 10.00 6.73 321.68) = 0.642% T HG3 LYS+ 106 - HA LYS+ 121 10.93 +/- 0.47 0.041% * 0.0921% (0.09 10.00 0.02 0.02) = 0.000% HB VAL 42 - HA LYS+ 65 11.47 +/- 0.52 0.032% * 0.0941% (0.92 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HA LYS+ 65 17.24 +/- 1.18 0.003% * 0.9326% (0.91 10.00 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 65 13.42 +/- 1.72 0.021% * 0.0683% (0.67 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 65 13.93 +/- 0.68 0.009% * 0.0933% (0.91 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HA LYS+ 65 20.18 +/- 0.69 0.001% * 0.8162% (0.80 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HA LYS+ 121 15.13 +/- 1.47 0.008% * 0.1041% (0.10 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 121 - HA LYS+ 65 17.00 +/- 1.66 0.004% * 0.1862% (0.18 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HA LYS+ 65 25.12 +/- 1.31 0.000% * 0.9223% (0.90 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA LYS+ 121 17.59 +/- 0.85 0.003% * 0.1062% (0.10 10.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 65 13.54 +/- 0.52 0.012% * 0.0209% (0.21 1.00 0.02 0.02) = 0.000% HB VAL 42 - HA LYS+ 121 12.71 +/- 0.83 0.016% * 0.0106% (0.10 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA LYS+ 65 18.52 +/- 0.65 0.002% * 0.0890% (0.87 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 65 16.94 +/- 0.68 0.003% * 0.0422% (0.41 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 121 12.13 +/- 0.52 0.020% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HA LYS+ 121 21.66 +/- 1.47 0.001% * 0.1052% (0.10 10.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA LYS+ 65 17.27 +/- 0.73 0.003% * 0.0290% (0.28 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA LYS+ 121 15.87 +/- 0.38 0.004% * 0.0100% (0.10 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 65 17.75 +/- 0.80 0.002% * 0.0186% (0.18 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 121 13.35 +/- 0.56 0.012% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 65 21.10 +/- 0.59 0.001% * 0.0262% (0.26 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 121 20.12 +/- 0.67 0.001% * 0.0105% (0.10 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA LYS+ 121 17.89 +/- 0.32 0.002% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 121 24.54 +/- 1.73 0.000% * 0.0077% (0.08 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 121 21.81 +/- 0.65 0.001% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 121 21.62 +/- 0.69 0.001% * 0.0024% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.07 A, kept. Peak 684 (1.66, 3.96, 58.29 ppm): 22 chemical-shift based assignments, quality = 0.801, support = 5.28, residual support = 184.0: * T QD LYS+ 65 - HA LYS+ 65 3.22 +/- 0.51 38.466% * 86.8789% (0.92 10.00 4.75 159.85) = 85.086% kept O T HB2 LYS+ 121 - HA LYS+ 121 2.92 +/- 0.03 59.873% * 9.7826% (0.10 10.00 8.31 321.68) = 14.912% kept T HB2 LEU 123 - HA LYS+ 121 5.74 +/- 1.03 1.585% * 0.0334% (0.04 10.00 0.02 2.58) = 0.001% T HB2 LEU 123 - HA LYS+ 65 12.92 +/- 1.72 0.018% * 0.2964% (0.31 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 121 - HA LYS+ 65 15.56 +/- 0.75 0.003% * 0.8669% (0.92 10.00 0.02 0.02) = 0.000% QB ALA 57 - HA LYS+ 65 10.68 +/- 0.43 0.026% * 0.0242% (0.26 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 65 19.83 +/- 1.04 0.001% * 0.8020% (0.85 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LYS+ 65 13.08 +/- 1.12 0.009% * 0.0492% (0.52 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HA LYS+ 121 13.80 +/- 1.18 0.007% * 0.0555% (0.06 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 121 16.54 +/- 0.62 0.002% * 0.0980% (0.10 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HA LYS+ 65 22.98 +/- 1.07 0.000% * 0.4919% (0.52 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 121 17.83 +/- 0.72 0.001% * 0.0905% (0.10 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA LYS+ 121 16.46 +/- 0.52 0.002% * 0.0244% (0.03 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA LYS+ 65 23.64 +/- 0.64 0.000% * 0.2166% (0.23 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HA LYS+ 65 22.36 +/- 0.62 0.000% * 0.1340% (0.14 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HA LYS+ 121 15.82 +/- 0.45 0.002% * 0.0151% (0.02 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 65 19.04 +/- 0.84 0.001% * 0.0326% (0.35 1.00 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 65 22.65 +/- 0.63 0.000% * 0.0861% (0.91 1.00 0.02 0.02) = 0.000% QB ALA 57 - HA LYS+ 121 16.66 +/- 0.21 0.002% * 0.0027% (0.03 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LYS+ 121 19.48 +/- 0.99 0.001% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 121 20.39 +/- 0.37 0.001% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 121 24.55 +/- 0.82 0.000% * 0.0097% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 685 (2.93, 3.96, 58.29 ppm): 12 chemical-shift based assignments, quality = 0.923, support = 4.75, residual support = 159.8: * T QE LYS+ 65 - HA LYS+ 65 4.15 +/- 0.69 99.870% * 97.2340% (0.92 10.00 4.75 159.85) = 99.999% kept T QE LYS+ 33 - HA LYS+ 65 15.76 +/- 2.10 0.058% * 0.8720% (0.83 10.00 0.02 0.02) = 0.001% T HB2 ASN 35 - HA LYS+ 65 21.49 +/- 0.83 0.007% * 0.5898% (0.56 10.00 0.02 0.02) = 0.000% T HB2 ASN 28 - HA LYS+ 65 23.61 +/- 0.60 0.004% * 0.9384% (0.89 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HA LYS+ 121 16.77 +/- 1.18 0.031% * 0.1097% (0.10 10.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HA LYS+ 121 20.85 +/- 1.71 0.009% * 0.0984% (0.09 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA LYS+ 65 25.41 +/- 0.51 0.002% * 0.0898% (0.85 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA LYS+ 65 23.64 +/- 0.63 0.004% * 0.0365% (0.35 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HA LYS+ 121 20.64 +/- 0.88 0.008% * 0.0067% (0.06 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA LYS+ 121 24.03 +/- 0.59 0.003% * 0.0101% (0.10 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HA LYS+ 121 26.06 +/- 0.68 0.002% * 0.0106% (0.10 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA LYS+ 121 28.88 +/- 0.68 0.001% * 0.0041% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 5.26 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 = 6.3, residual support = 159.8: * O T HA LYS+ 65 - QB LYS+ 65 2.43 +/- 0.09 99.700% * 98.7802% (0.92 10.00 6.30 159.85) = 100.000% kept HA2 GLY 16 - QB LYS+ 65 7.15 +/- 1.18 0.277% * 0.1033% (0.97 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - QB LYS+ 65 14.23 +/- 0.58 0.003% * 0.6058% (0.57 10.00 0.02 0.02) = 0.000% HA ALA 120 - QB LYS+ 65 10.86 +/- 0.64 0.014% * 0.1012% (0.95 1.00 0.02 0.02) = 0.000% QB SER 117 - QB LYS+ 65 13.63 +/- 0.58 0.003% * 0.0267% (0.25 1.00 0.02 0.02) = 0.000% HB THR 94 - QB LYS+ 65 17.13 +/- 0.36 0.001% * 0.0692% (0.65 1.00 0.02 0.02) = 0.000% QB SER 48 - QB LYS+ 65 18.43 +/- 0.67 0.001% * 0.0818% (0.76 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QB LYS+ 65 18.42 +/- 0.64 0.001% * 0.0521% (0.49 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QB LYS+ 65 18.08 +/- 0.47 0.001% * 0.0365% (0.34 1.00 0.02 0.02) = 0.000% QB SER 85 - QB LYS+ 65 23.65 +/- 0.32 0.000% * 0.1033% (0.97 1.00 0.02 0.02) = 0.000% HA GLN 32 - QB LYS+ 65 20.74 +/- 0.45 0.000% * 0.0212% (0.20 1.00 0.02 0.02) = 0.000% HA ALA 88 - QB LYS+ 65 25.55 +/- 0.25 0.000% * 0.0187% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 687 (1.80, 1.80, 33.13 ppm): 1 diagonal assignment: * QB LYS+ 65 - QB LYS+ 65 (1.00) kept Peak 689 (1.50, 1.80, 33.13 ppm): 10 chemical-shift based assignments, quality = 0.989, support = 5.59, residual support = 154.7: * O T HG2 LYS+ 65 - QB LYS+ 65 2.41 +/- 0.14 94.744% * 57.5064% (1.00 10.00 5.60 159.85) = 96.148% kept T QD LYS+ 66 - QB LYS+ 65 4.24 +/- 0.47 5.226% * 41.7582% (0.73 10.00 5.29 26.70) = 3.851% kept T HD2 LYS+ 121 - QB LYS+ 65 13.42 +/- 1.25 0.004% * 0.5700% (0.99 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QB LYS+ 65 11.59 +/- 0.79 0.008% * 0.0480% (0.84 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QB LYS+ 65 15.69 +/- 0.51 0.001% * 0.0570% (0.99 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QB LYS+ 65 11.91 +/- 0.70 0.007% * 0.0089% (0.15 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - QB LYS+ 65 12.77 +/- 0.89 0.005% * 0.0128% (0.22 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QB LYS+ 65 14.17 +/- 0.66 0.002% * 0.0143% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 104 - QB LYS+ 65 16.79 +/- 0.56 0.001% * 0.0143% (0.25 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QB LYS+ 65 16.64 +/- 0.53 0.001% * 0.0101% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.54 A violated in 0 structures by 0.00 A, kept. Peak 691 (1.66, 1.80, 33.13 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.07, residual support = 159.8: * O T QD LYS+ 65 - QB LYS+ 65 2.14 +/- 0.10 99.951% * 97.4795% (1.00 10.00 5.07 159.85) = 100.000% kept QB ALA 57 - QB LYS+ 65 8.30 +/- 0.30 0.031% * 0.0271% (0.28 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QB LYS+ 65 11.02 +/- 1.30 0.009% * 0.0333% (0.34 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QB LYS+ 65 11.62 +/- 0.92 0.005% * 0.0552% (0.57 1.00 0.02 0.02) = 0.000% T HG3 PRO 93 - QB LYS+ 65 15.80 +/- 0.67 0.001% * 0.3659% (0.38 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QB LYS+ 65 13.19 +/- 0.60 0.002% * 0.0973% (1.00 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - QB LYS+ 65 19.10 +/- 0.74 0.000% * 0.8998% (0.92 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - QB LYS+ 65 20.92 +/- 0.77 0.000% * 0.5519% (0.57 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QB LYS+ 65 19.47 +/- 0.65 0.000% * 0.2431% (0.25 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QB LYS+ 65 18.25 +/- 0.64 0.000% * 0.1504% (0.15 10.00 0.02 0.02) = 0.000% HB VAL 83 - QB LYS+ 65 20.61 +/- 0.46 0.000% * 0.0966% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 0 structures by 0.00 A, kept. Peak 692 (2.93, 1.80, 33.13 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.07, residual support = 159.8: * T QE LYS+ 65 - QB LYS+ 65 2.92 +/- 0.59 99.988% * 98.8300% (1.00 10.00 5.07 159.85) = 100.000% kept T QE LYS+ 33 - QB LYS+ 65 15.80 +/- 1.76 0.008% * 0.8863% (0.90 10.00 0.02 0.02) = 0.000% HB2 ASN 35 - QB LYS+ 65 20.63 +/- 0.57 0.001% * 0.0599% (0.61 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - QB LYS+ 65 22.35 +/- 0.46 0.001% * 0.0954% (0.97 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - QB LYS+ 65 22.98 +/- 0.27 0.001% * 0.0912% (0.92 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - QB LYS+ 65 20.91 +/- 0.49 0.001% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 700 (3.96, 1.50, 25.13 ppm): 12 chemical-shift based assignments, quality = 0.923, support = 5.27, residual support = 159.8: * O T HA LYS+ 65 - HG2 LYS+ 65 2.77 +/- 0.57 99.253% * 97.8884% (0.92 10.00 5.27 159.85) = 99.999% kept HA2 GLY 16 - HG2 LYS+ 65 7.22 +/- 1.63 0.704% * 0.1023% (0.97 1.00 0.02 0.02) = 0.001% T HA ALA 120 - HG2 LYS+ 65 13.75 +/- 1.18 0.026% * 1.0031% (0.95 10.00 0.02 0.02) = 0.000% T HA LYS+ 121 - HG2 LYS+ 65 17.23 +/- 1.02 0.005% * 0.6004% (0.57 10.00 0.02 0.02) = 0.000% QB SER 117 - HG2 LYS+ 65 16.40 +/- 0.94 0.006% * 0.0264% (0.25 1.00 0.02 0.02) = 0.000% HB THR 94 - HG2 LYS+ 65 18.84 +/- 0.82 0.002% * 0.0686% (0.65 1.00 0.02 0.02) = 0.000% QB SER 48 - HG2 LYS+ 65 19.53 +/- 1.30 0.001% * 0.0810% (0.76 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HG2 LYS+ 65 20.08 +/- 1.00 0.001% * 0.0516% (0.49 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG2 LYS+ 65 19.78 +/- 0.84 0.001% * 0.0362% (0.34 1.00 0.02 0.02) = 0.000% QB SER 85 - HG2 LYS+ 65 25.65 +/- 1.04 0.000% * 0.1023% (0.97 1.00 0.02 0.02) = 0.000% HA GLN 32 - HG2 LYS+ 65 22.53 +/- 1.24 0.001% * 0.0210% (0.20 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG2 LYS+ 65 27.94 +/- 0.88 0.000% * 0.0186% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 701 (1.80, 1.50, 25.13 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.6, residual support = 159.8: * O T QB LYS+ 65 - HG2 LYS+ 65 2.41 +/- 0.14 98.992% * 99.0387% (1.00 10.00 5.60 159.85) = 99.997% kept T QB LYS+ 66 - HG2 LYS+ 65 6.41 +/- 0.75 0.467% * 0.5607% (0.57 10.00 0.02 26.70) = 0.003% HB3 GLN 17 - HG2 LYS+ 65 7.26 +/- 1.87 0.536% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG2 LYS+ 65 13.95 +/- 0.89 0.003% * 0.0988% (1.00 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG2 LYS+ 65 17.51 +/- 1.03 0.001% * 0.0827% (0.84 1.00 0.02 0.02) = 0.000% HB VAL 41 - HG2 LYS+ 65 17.95 +/- 0.87 0.001% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HG2 LYS+ 65 22.00 +/- 0.80 0.000% * 0.0971% (0.98 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG2 LYS+ 65 22.02 +/- 0.90 0.000% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 703 (1.50, 1.50, 25.13 ppm): 1 diagonal assignment: * HG2 LYS+ 65 - HG2 LYS+ 65 (1.00) kept Peak 705 (1.66, 1.50, 25.13 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 159.8: * O T QD LYS+ 65 - HG2 LYS+ 65 2.33 +/- 0.10 99.943% * 96.4735% (1.00 10.00 4.44 159.85) = 100.000% kept T HD2 LYS+ 74 - HG2 LYS+ 65 11.92 +/- 1.40 0.008% * 0.5462% (0.57 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 121 - HG2 LYS+ 65 15.90 +/- 0.98 0.001% * 0.9626% (1.00 10.00 0.02 0.02) = 0.000% QB ALA 57 - HG2 LYS+ 65 8.88 +/- 0.67 0.040% * 0.0268% (0.28 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 65 13.95 +/- 2.01 0.006% * 0.0329% (0.34 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG2 LYS+ 65 21.45 +/- 1.01 0.000% * 0.8906% (0.92 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG2 LYS+ 65 23.72 +/- 1.09 0.000% * 0.5462% (0.57 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG2 LYS+ 65 22.48 +/- 0.89 0.000% * 0.2406% (0.25 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG2 LYS+ 65 21.18 +/- 0.91 0.000% * 0.1489% (0.15 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 65 17.34 +/- 0.99 0.001% * 0.0362% (0.38 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 65 22.02 +/- 1.28 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 = 159.8: * O T QE LYS+ 65 - HG2 LYS+ 65 2.59 +/- 0.27 99.996% * 98.8300% (1.00 10.00 4.44 159.85) = 100.000% kept T QE LYS+ 33 - HG2 LYS+ 65 16.92 +/- 2.49 0.003% * 0.8863% (0.90 10.00 0.02 0.02) = 0.000% HB2 ASN 28 - HG2 LYS+ 65 23.94 +/- 1.39 0.000% * 0.0954% (0.97 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG2 LYS+ 65 22.63 +/- 1.23 0.000% * 0.0599% (0.61 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG2 LYS+ 65 24.96 +/- 1.05 0.000% * 0.0912% (0.92 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG2 LYS+ 65 22.15 +/- 1.11 0.000% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 707 (3.96, 1.66, 29.54 ppm): 60 chemical-shift based assignments, quality = 0.923, support = 4.75, residual support = 159.8: * T HA LYS+ 65 - QD LYS+ 65 3.22 +/- 0.51 95.544% * 96.9449% (0.92 10.00 4.75 159.85) = 99.996% kept HA2 GLY 16 - QD LYS+ 65 6.75 +/- 1.78 3.146% * 0.1014% (0.97 1.00 0.02 0.02) = 0.003% T HA LYS+ 121 - QD LYS+ 65 16.54 +/- 0.62 0.007% * 0.5946% (0.57 10.00 0.02 0.02) = 0.000% T HA LYS+ 121 - QD LYS+ 102 13.80 +/- 1.18 0.028% * 0.1503% (0.14 10.00 0.02 0.02) = 0.000% HA ALA 120 - QD LYS+ 65 13.12 +/- 0.84 0.032% * 0.0993% (0.95 1.00 0.02 0.02) = 0.000% QB SER 117 - HD2 LYS+ 111 8.25 +/- 0.66 0.506% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% QB SER 117 - HD3 LYS+ 111 8.96 +/- 0.68 0.304% * 0.0065% (0.06 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - HD3 LYS+ 111 16.46 +/- 0.52 0.007% * 0.1472% (0.14 10.00 0.02 0.02) = 0.000% T HA LYS+ 121 - HD2 LYS+ 111 15.82 +/- 0.45 0.009% * 0.0911% (0.09 10.00 0.02 0.02) = 0.000% HA GLN 32 - QD LYS+ 38 9.97 +/- 0.31 0.148% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - QD LYS+ 38 17.83 +/- 0.72 0.005% * 0.1086% (0.10 10.00 0.02 0.02) = 0.000% HB THR 94 - HD3 LYS+ 111 13.21 +/- 0.47 0.027% * 0.0168% (0.16 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - QD LYS+ 38 19.83 +/- 1.04 0.002% * 0.1771% (0.17 10.00 0.02 0.02) = 0.000% QB SER 48 - QD LYS+ 65 18.39 +/- 0.96 0.004% * 0.0803% (0.76 1.00 0.02 0.02) = 0.000% QB SER 117 - QD LYS+ 65 15.57 +/- 0.81 0.011% * 0.0262% (0.25 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - QD LYS+ 102 22.98 +/- 1.07 0.001% * 0.2450% (0.23 10.00 0.02 0.02) = 0.000% HB THR 94 - QD LYS+ 65 18.52 +/- 0.65 0.004% * 0.0679% (0.65 1.00 0.02 0.02) = 0.000% HB THR 94 - HD2 LYS+ 111 13.46 +/- 0.45 0.024% * 0.0104% (0.10 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HD3 LYS+ 111 13.62 +/- 1.21 0.027% * 0.0089% (0.08 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD LYS+ 65 18.72 +/- 1.08 0.004% * 0.0511% (0.49 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HD3 LYS+ 111 23.64 +/- 0.64 0.001% * 0.2400% (0.23 10.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HD2 LYS+ 111 22.36 +/- 0.62 0.001% * 0.1485% (0.14 10.00 0.02 0.02) = 0.000% HD2 PRO 52 - HD2 LYS+ 111 13.37 +/- 1.18 0.030% * 0.0055% (0.05 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QD LYS+ 38 17.88 +/- 2.44 0.008% * 0.0185% (0.18 1.00 0.02 0.02) = 0.000% HA ALA 120 - QD LYS+ 102 17.46 +/- 1.09 0.006% * 0.0251% (0.24 1.00 0.02 0.02) = 0.000% HB THR 94 - QD LYS+ 102 17.02 +/- 1.38 0.008% * 0.0172% (0.16 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QD LYS+ 65 18.75 +/- 0.89 0.004% * 0.0358% (0.34 1.00 0.02 0.02) = 0.000% HA ALA 120 - HD3 LYS+ 111 17.24 +/- 0.45 0.005% * 0.0246% (0.23 1.00 0.02 0.02) = 0.000% HA GLN 32 - QD LYS+ 102 13.46 +/- 1.13 0.024% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% HA ALA 120 - HD2 LYS+ 111 16.16 +/- 0.41 0.008% * 0.0152% (0.14 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HD3 LYS+ 111 16.01 +/- 0.82 0.009% * 0.0127% (0.12 1.00 0.02 0.02) = 0.000% QB SER 85 - QD LYS+ 102 18.63 +/- 1.36 0.004% * 0.0256% (0.24 1.00 0.02 0.02) = 0.000% QB SER 117 - QD LYS+ 102 15.43 +/- 1.23 0.014% * 0.0066% (0.06 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HD2 LYS+ 111 15.51 +/- 0.79 0.011% * 0.0078% (0.07 1.00 0.02 0.02) = 0.000% QB SER 85 - QD LYS+ 65 24.41 +/- 0.76 0.001% * 0.1014% (0.97 1.00 0.02 0.02) = 0.000% HA ALA 120 - QD LYS+ 38 19.26 +/- 0.66 0.003% * 0.0181% (0.17 1.00 0.02 0.02) = 0.000% QB SER 48 - HD3 LYS+ 111 20.04 +/- 0.74 0.002% * 0.0199% (0.19 1.00 0.02 0.02) = 0.000% QB SER 85 - HD3 LYS+ 111 22.13 +/- 0.85 0.001% * 0.0251% (0.24 1.00 0.02 0.02) = 0.000% QB SER 48 - HD2 LYS+ 111 19.92 +/- 0.72 0.002% * 0.0123% (0.12 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QD LYS+ 102 23.34 +/- 1.96 0.001% * 0.0256% (0.24 1.00 0.02 0.02) = 0.000% HA GLN 32 - QD LYS+ 65 21.70 +/- 1.19 0.001% * 0.0208% (0.20 1.00 0.02 0.02) = 0.000% HA ALA 88 - QD LYS+ 102 19.42 +/- 1.62 0.004% * 0.0046% (0.04 1.00 0.02 0.02) = 0.000% QB SER 85 - HD2 LYS+ 111 22.76 +/- 0.82 0.001% * 0.0155% (0.15 1.00 0.02 0.02) = 0.000% QB SER 85 - QD LYS+ 38 23.89 +/- 0.42 0.001% * 0.0185% (0.18 1.00 0.02 0.02) = 0.000% QB SER 48 - QD LYS+ 102 25.35 +/- 1.09 0.001% * 0.0203% (0.19 1.00 0.02 0.02) = 0.000% HB THR 94 - QD LYS+ 38 23.32 +/- 0.40 0.001% * 0.0124% (0.12 1.00 0.02 0.02) = 0.000% T HA GLN 32 - HD3 LYS+ 111 30.32 +/- 0.65 0.000% * 0.0515% (0.05 10.00 0.02 0.02) = 0.000% HA ALA 88 - HD3 LYS+ 111 20.58 +/- 0.84 0.002% * 0.0046% (0.04 1.00 0.02 0.02) = 0.000% QB SER 117 - QD LYS+ 38 20.91 +/- 0.69 0.002% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HD3 LYS+ 111 27.88 +/- 1.01 0.000% * 0.0251% (0.24 1.00 0.02 0.02) = 0.000% HA ALA 88 - QD LYS+ 65 26.67 +/- 0.74 0.000% * 0.0184% (0.18 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HD2 LYS+ 111 26.75 +/- 1.01 0.000% * 0.0155% (0.15 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QD LYS+ 102 26.04 +/- 1.40 0.001% * 0.0091% (0.09 1.00 0.02 0.02) = 0.000% HA ALA 88 - HD2 LYS+ 111 21.45 +/- 0.79 0.002% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% QB SER 48 - QD LYS+ 38 28.20 +/- 0.41 0.000% * 0.0147% (0.14 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD LYS+ 102 29.09 +/- 1.33 0.000% * 0.0129% (0.12 1.00 0.02 0.02) = 0.000% HA ALA 88 - QD LYS+ 38 27.00 +/- 0.63 0.000% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QD LYS+ 38 31.16 +/- 0.43 0.000% * 0.0065% (0.06 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD LYS+ 38 33.44 +/- 0.48 0.000% * 0.0093% (0.09 1.00 0.02 0.02) = 0.000% HA GLN 32 - HD2 LYS+ 111 30.25 +/- 0.57 0.000% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.07 A, kept. Peak 708 (1.80, 1.66, 29.54 ppm): 40 chemical-shift based assignments, quality = 0.874, support = 5.02, residual support = 159.8: * O T QB LYS+ 65 - QD LYS+ 65 2.14 +/- 0.10 54.801% * 77.3143% (1.00 10.00 5.07 159.85) = 83.199% kept O T QB LYS+ 102 - QD LYS+ 102 2.26 +/- 0.34 44.666% * 19.1545% (0.25 10.00 4.75 159.83) = 16.800% kept HB3 GLN 17 - QD LYS+ 65 7.04 +/- 1.77 0.123% * 0.0469% (0.61 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QD LYS+ 65 6.53 +/- 0.32 0.070% * 0.0438% (0.57 1.00 0.02 26.70) = 0.000% HG12 ILE 103 - QD LYS+ 102 6.12 +/- 1.07 0.304% * 0.0049% (0.06 1.00 0.02 22.60) = 0.000% T HB VAL 41 - QD LYS+ 102 9.49 +/- 0.82 0.010% * 0.0733% (0.09 10.00 0.02 0.02) = 0.000% T QB LYS+ 102 - QD LYS+ 38 10.72 +/- 1.74 0.005% * 0.1384% (0.18 10.00 0.02 0.02) = 0.000% T HG2 PRO 93 - HD2 LYS+ 111 10.01 +/- 0.71 0.006% * 0.0989% (0.13 10.00 0.02 0.02) = 0.000% T HB VAL 41 - QD LYS+ 38 10.94 +/- 0.55 0.003% * 0.0530% (0.07 10.00 0.02 0.02) = 0.000% T HG2 PRO 93 - QD LYS+ 65 16.97 +/- 1.16 0.000% * 0.6458% (0.84 10.00 0.02 0.02) = 0.000% HG2 PRO 93 - HD3 LYS+ 111 10.28 +/- 0.69 0.005% * 0.0160% (0.21 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 65 14.11 +/- 0.91 0.001% * 0.0771% (1.00 1.00 0.02 0.02) = 0.000% T HB VAL 41 - QD LYS+ 65 17.80 +/- 0.82 0.000% * 0.2902% (0.38 10.00 0.02 0.02) = 0.000% T QB LYS+ 102 - QD LYS+ 65 21.12 +/- 0.76 0.000% * 0.7578% (0.98 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 38 11.27 +/- 0.43 0.003% * 0.0141% (0.18 1.00 0.02 0.02) = 0.000% T QB LYS+ 65 - HD3 LYS+ 111 19.47 +/- 0.65 0.000% * 0.1914% (0.25 10.00 0.02 0.02) = 0.000% T QB LYS+ 65 - HD2 LYS+ 111 18.25 +/- 0.64 0.000% * 0.1184% (0.15 10.00 0.02 0.02) = 0.000% T QB LYS+ 65 - QD LYS+ 38 19.10 +/- 0.74 0.000% * 0.1412% (0.18 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 102 13.91 +/- 0.77 0.001% * 0.0195% (0.25 1.00 0.02 0.02) = 0.000% T QB LYS+ 65 - QD LYS+ 102 20.92 +/- 0.77 0.000% * 0.1954% (0.25 10.00 0.02 0.02) = 0.000% T HG2 PRO 93 - QD LYS+ 102 21.88 +/- 1.39 0.000% * 0.1632% (0.21 10.00 0.02 0.02) = 0.000% T QB LYS+ 102 - HD2 LYS+ 111 20.94 +/- 0.74 0.000% * 0.1161% (0.15 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - QD LYS+ 38 16.40 +/- 0.83 0.000% * 0.0080% (0.10 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD LYS+ 38 14.42 +/- 0.78 0.001% * 0.0035% (0.05 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QD LYS+ 102 17.75 +/- 0.88 0.000% * 0.0111% (0.14 1.00 0.02 0.02) = 0.000% T HB VAL 41 - HD2 LYS+ 111 22.54 +/- 0.53 0.000% * 0.0445% (0.06 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - HD3 LYS+ 111 18.39 +/- 0.74 0.000% * 0.0108% (0.14 1.00 0.02 0.02) = 0.000% T HG2 PRO 93 - QD LYS+ 38 27.47 +/- 0.51 0.000% * 0.1180% (0.15 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - HD2 LYS+ 111 17.28 +/- 0.74 0.000% * 0.0067% (0.09 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HD3 LYS+ 111 20.72 +/- 0.83 0.000% * 0.0188% (0.24 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD LYS+ 65 21.46 +/- 0.63 0.000% * 0.0193% (0.25 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QD LYS+ 38 19.88 +/- 1.63 0.000% * 0.0086% (0.11 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HD3 LYS+ 111 24.24 +/- 0.41 0.000% * 0.0191% (0.25 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD3 LYS+ 111 19.86 +/- 0.63 0.000% * 0.0048% (0.06 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HD2 LYS+ 111 23.76 +/- 0.39 0.000% * 0.0118% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QD LYS+ 102 24.21 +/- 1.06 0.000% * 0.0119% (0.15 1.00 0.02 0.02) = 0.000% HB VAL 41 - HD3 LYS+ 111 22.67 +/- 0.56 0.000% * 0.0072% (0.09 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 LYS+ 111 20.17 +/- 0.58 0.000% * 0.0030% (0.04 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HD3 LYS+ 111 27.13 +/- 1.12 0.000% * 0.0116% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HD2 LYS+ 111 26.08 +/- 1.14 0.000% * 0.0072% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 710 (1.50, 1.66, 29.54 ppm): 50 chemical-shift based assignments, quality = 0.995, support = 4.42, residual support = 159.1: * O T HG2 LYS+ 65 - QD LYS+ 65 2.33 +/- 0.10 85.973% * 56.2251% (1.00 10.00 4.44 159.85) = 99.522% kept T QD LYS+ 66 - QD LYS+ 65 5.87 +/- 0.69 0.568% * 40.8278% (0.73 10.00 4.16 26.70) = 0.478% O HB3 LYS+ 111 - HD2 LYS+ 111 3.47 +/- 0.17 8.392% * 0.0015% (0.03 1.00 0.02 315.41) = 0.000% O HB3 LYS+ 111 - HD3 LYS+ 111 3.78 +/- 0.06 4.833% * 0.0024% (0.04 1.00 0.02 315.41) = 0.000% T HB2 LYS+ 74 - QD LYS+ 65 11.90 +/- 1.06 0.006% * 0.4696% (0.84 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QD LYS+ 65 15.79 +/- 1.36 0.001% * 0.5573% (0.99 10.00 0.02 0.02) = 0.000% HG LEU 104 - QD LYS+ 102 7.08 +/- 0.84 0.169% * 0.0035% (0.06 1.00 0.02 0.28) = 0.000% T HD3 LYS+ 74 - QD LYS+ 65 12.39 +/- 1.10 0.005% * 0.0868% (0.15 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QD LYS+ 102 13.81 +/- 1.56 0.003% * 0.1409% (0.25 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HD3 LYS+ 111 14.41 +/- 1.36 0.002% * 0.1380% (0.25 10.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - QD LYS+ 102 12.71 +/- 1.16 0.004% * 0.0354% (0.06 10.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - QD LYS+ 65 16.46 +/- 0.59 0.001% * 0.1402% (0.25 10.00 0.02 0.02) = 0.000% QG2 THR 26 - QD LYS+ 65 15.68 +/- 1.10 0.001% * 0.0557% (0.99 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QD LYS+ 38 18.36 +/- 1.74 0.000% * 0.1018% (0.18 10.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - HD3 LYS+ 111 15.08 +/- 0.68 0.001% * 0.0347% (0.06 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - QD LYS+ 38 9.92 +/- 0.45 0.015% * 0.0023% (0.04 1.00 0.02 0.02) = 0.000% T QD LYS+ 66 - QD LYS+ 38 18.37 +/- 0.93 0.000% * 0.0746% (0.13 10.00 0.02 0.02) = 0.000% T QD LYS+ 66 - HD3 LYS+ 111 19.17 +/- 0.87 0.000% * 0.1011% (0.18 10.00 0.02 0.02) = 0.000% T QD LYS+ 66 - QD LYS+ 102 19.93 +/- 1.05 0.000% * 0.1032% (0.18 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - QD LYS+ 65 14.52 +/- 1.08 0.002% * 0.0125% (0.22 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HD2 LYS+ 111 13.80 +/- 1.33 0.002% * 0.0085% (0.15 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - QD LYS+ 102 12.03 +/- 1.27 0.006% * 0.0032% (0.06 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - HD3 LYS+ 111 21.29 +/- 0.60 0.000% * 0.1163% (0.21 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HD3 LYS+ 111 22.48 +/- 0.89 0.000% * 0.1392% (0.25 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - QD LYS+ 38 21.45 +/- 1.01 0.000% * 0.1027% (0.18 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HD2 LYS+ 111 21.18 +/- 0.91 0.000% * 0.0861% (0.15 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - QD LYS+ 38 21.21 +/- 0.63 0.000% * 0.0858% (0.15 10.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - QD LYS+ 38 17.65 +/- 1.05 0.001% * 0.0256% (0.05 10.00 0.02 0.02) = 0.000% HG LEU 104 - QD LYS+ 38 12.06 +/- 0.82 0.005% * 0.0026% (0.05 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - QD LYS+ 102 23.72 +/- 1.09 0.000% * 0.1421% (0.25 10.00 0.02 0.02) = 0.000% QG2 THR 26 - QD LYS+ 38 15.87 +/- 0.54 0.001% * 0.0102% (0.18 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HD3 LYS+ 111 18.83 +/- 0.90 0.000% * 0.0215% (0.04 10.00 0.02 0.02) = 0.000% QG2 THR 26 - QD LYS+ 102 17.97 +/- 0.67 0.000% * 0.0141% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 104 - QD LYS+ 65 18.86 +/- 0.57 0.000% * 0.0140% (0.25 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 65 18.43 +/- 0.67 0.000% * 0.0098% (0.18 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - QD LYS+ 102 21.62 +/- 1.38 0.000% * 0.0219% (0.04 10.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - HD2 LYS+ 111 14.56 +/- 0.65 0.002% * 0.0021% (0.04 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HD2 LYS+ 111 17.91 +/- 0.86 0.000% * 0.0063% (0.11 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD LYS+ 102 21.06 +/- 0.88 0.000% * 0.0119% (0.21 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - QD LYS+ 38 23.16 +/- 0.59 0.000% * 0.0158% (0.03 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HD2 LYS+ 111 20.68 +/- 0.65 0.000% * 0.0072% (0.13 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HD3 LYS+ 111 25.09 +/- 0.48 0.000% * 0.0138% (0.25 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 102 19.43 +/- 1.40 0.000% * 0.0025% (0.04 1.00 0.02 0.02) = 0.000% HG LEU 104 - HD3 LYS+ 111 20.19 +/- 0.53 0.000% * 0.0035% (0.06 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HD2 LYS+ 111 18.23 +/- 0.91 0.000% * 0.0013% (0.02 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HD2 LYS+ 111 24.86 +/- 0.50 0.000% * 0.0085% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 104 - HD2 LYS+ 111 20.06 +/- 0.53 0.000% * 0.0021% (0.04 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HD3 LYS+ 111 23.25 +/- 0.51 0.000% * 0.0031% (0.06 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HD2 LYS+ 111 22.71 +/- 0.47 0.000% * 0.0019% (0.03 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 38 26.68 +/- 0.38 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 = 159.8: * O T QE LYS+ 65 - QD LYS+ 65 2.11 +/- 0.02 99.938% * 97.0780% (1.00 10.00 4.00 159.85) = 100.000% kept T QE LYS+ 33 - QD LYS+ 38 9.84 +/- 1.39 0.015% * 0.1590% (0.16 10.00 0.02 0.02) = 0.000% T QE LYS+ 33 - QD LYS+ 65 16.21 +/- 2.27 0.001% * 0.8706% (0.90 10.00 0.02 0.02) = 0.000% HB2 ASN 35 - QD LYS+ 38 7.87 +/- 0.34 0.039% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% T QE LYS+ 33 - QD LYS+ 102 16.33 +/- 1.04 0.001% * 0.2201% (0.23 10.00 0.02 0.02) = 0.000% HB2 ASN 35 - QD LYS+ 102 11.61 +/- 1.08 0.004% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HD3 LYS+ 111 20.62 +/- 1.27 0.000% * 0.2403% (0.25 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HD2 LYS+ 111 19.38 +/- 1.31 0.000% * 0.1487% (0.15 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - QD LYS+ 38 20.86 +/- 1.11 0.000% * 0.1773% (0.18 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - QD LYS+ 102 22.89 +/- 1.12 0.000% * 0.2454% (0.25 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - QD LYS+ 102 16.10 +/- 1.44 0.001% * 0.0227% (0.23 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - QD LYS+ 102 17.01 +/- 1.17 0.000% * 0.0237% (0.24 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - QD LYS+ 38 16.16 +/- 0.35 0.001% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - QD LYS+ 65 22.99 +/- 1.25 0.000% * 0.0937% (0.97 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - QD LYS+ 65 21.78 +/- 1.19 0.000% * 0.0589% (0.61 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - QD LYS+ 65 24.08 +/- 0.85 0.000% * 0.0896% (0.92 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - QD LYS+ 65 21.06 +/- 0.91 0.000% * 0.0364% (0.38 1.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HD3 LYS+ 111 28.74 +/- 1.07 0.000% * 0.2155% (0.22 10.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HD2 LYS+ 111 28.34 +/- 1.11 0.000% * 0.1334% (0.14 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HD3 LYS+ 111 22.52 +/- 0.81 0.000% * 0.0222% (0.23 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - QD LYS+ 38 21.85 +/- 0.53 0.000% * 0.0164% (0.17 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HD2 LYS+ 111 23.07 +/- 0.80 0.000% * 0.0137% (0.14 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HD3 LYS+ 111 22.99 +/- 1.06 0.000% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HD2 LYS+ 111 22.98 +/- 1.04 0.000% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HD3 LYS+ 111 30.33 +/- 0.51 0.000% * 0.0232% (0.24 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - QD LYS+ 102 26.24 +/- 1.21 0.000% * 0.0092% (0.09 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HD3 LYS+ 111 29.83 +/- 0.74 0.000% * 0.0146% (0.15 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HD2 LYS+ 111 30.41 +/- 0.48 0.000% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HD2 LYS+ 111 29.76 +/- 0.67 0.000% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - QD LYS+ 38 29.43 +/- 0.52 0.000% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 721 (3.96, 2.93, 42.22 ppm): 24 chemical-shift based assignments, quality = 0.908, support = 4.72, residual support = 157.2: * T HA LYS+ 65 - QE LYS+ 65 4.15 +/- 0.69 80.601% * 88.0388% (0.92 10.00 4.75 159.85) = 98.159% kept T HA GLN 32 - QE LYS+ 33 6.70 +/- 1.36 13.666% * 9.7024% (0.10 10.00 3.49 14.19) = 1.834% kept HA2 GLY 16 - QE LYS+ 65 7.55 +/- 1.95 4.122% * 0.0920% (0.97 1.00 0.02 0.02) = 0.005% HA2 GLY 16 - QE LYS+ 33 12.61 +/- 3.38 1.255% * 0.0473% (0.50 1.00 0.02 0.02) = 0.001% T HA LYS+ 65 - QE LYS+ 33 15.76 +/- 2.10 0.050% * 0.4526% (0.47 10.00 0.02 0.02) = 0.000% T HA LYS+ 121 - QE LYS+ 65 16.77 +/- 1.18 0.024% * 0.5399% (0.57 10.00 0.02 0.02) = 0.000% HA ALA 120 - QE LYS+ 65 13.41 +/- 1.27 0.107% * 0.0902% (0.95 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - QE LYS+ 33 20.85 +/- 1.71 0.007% * 0.2776% (0.29 10.00 0.02 0.02) = 0.000% QB SER 48 - QE LYS+ 65 17.68 +/- 1.44 0.019% * 0.0729% (0.76 1.00 0.02 0.02) = 0.000% QB SER 117 - QE LYS+ 65 15.45 +/- 1.16 0.044% * 0.0238% (0.25 1.00 0.02 0.02) = 0.000% HB THR 94 - QE LYS+ 65 18.03 +/- 0.96 0.016% * 0.0617% (0.65 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QE LYS+ 65 17.72 +/- 1.62 0.020% * 0.0464% (0.49 1.00 0.02 0.02) = 0.000% T HA GLN 32 - QE LYS+ 65 22.04 +/- 1.14 0.004% * 0.1887% (0.20 10.00 0.02 0.02) = 0.000% HD2 PRO 52 - QE LYS+ 65 17.84 +/- 1.31 0.018% * 0.0325% (0.34 1.00 0.02 0.02) = 0.000% QB SER 85 - QE LYS+ 33 19.31 +/- 1.20 0.009% * 0.0473% (0.50 1.00 0.02 0.02) = 0.000% HA ALA 120 - QE LYS+ 33 20.91 +/- 1.91 0.007% * 0.0464% (0.49 1.00 0.02 0.02) = 0.000% HB THR 94 - QE LYS+ 33 19.74 +/- 0.96 0.008% * 0.0317% (0.33 1.00 0.02 0.02) = 0.000% QB SER 85 - QE LYS+ 65 24.03 +/- 0.90 0.003% * 0.0920% (0.97 1.00 0.02 0.02) = 0.000% QB SER 48 - QE LYS+ 33 21.41 +/- 1.14 0.005% * 0.0375% (0.39 1.00 0.02 0.02) = 0.000% QB SER 117 - QE LYS+ 33 22.14 +/- 1.27 0.005% * 0.0122% (0.13 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QE LYS+ 33 25.93 +/- 1.24 0.002% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% HA ALA 88 - QE LYS+ 33 23.07 +/- 1.08 0.003% * 0.0086% (0.09 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QE LYS+ 33 27.71 +/- 1.22 0.001% * 0.0239% (0.25 1.00 0.02 0.02) = 0.000% HA ALA 88 - QE LYS+ 65 26.19 +/- 0.89 0.002% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.03 A, kept. Peak 722 (1.80, 2.93, 42.22 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 5.07, residual support = 159.8: * T QB LYS+ 65 - QE LYS+ 65 2.92 +/- 0.59 96.113% * 98.8024% (1.00 10.00 5.07 159.85) = 99.998% kept HB3 GLN 17 - QE LYS+ 65 7.43 +/- 1.94 2.294% * 0.0599% (0.61 1.00 0.02 0.02) = 0.001% QB LYS+ 66 - QE LYS+ 65 7.03 +/- 0.85 0.805% * 0.0559% (0.57 1.00 0.02 26.70) = 0.000% HB2 LEU 71 - QE LYS+ 33 7.62 +/- 1.06 0.586% * 0.0507% (0.51 1.00 0.02 0.02) = 0.000% T QB LYS+ 65 - QE LYS+ 33 15.80 +/- 1.76 0.008% * 0.5079% (0.51 10.00 0.02 0.02) = 0.000% HB3 GLN 17 - QE LYS+ 33 12.67 +/- 2.82 0.088% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB VAL 41 - QE LYS+ 33 10.49 +/- 0.89 0.065% * 0.0191% (0.19 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - QE LYS+ 65 14.47 +/- 0.82 0.010% * 0.0986% (1.00 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 65 16.21 +/- 1.25 0.005% * 0.0825% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QE LYS+ 33 15.38 +/- 1.16 0.007% * 0.0498% (0.50 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QE LYS+ 33 15.37 +/- 1.80 0.010% * 0.0288% (0.29 1.00 0.02 0.02) = 0.000% HB VAL 41 - QE LYS+ 65 18.05 +/- 0.79 0.002% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QE LYS+ 65 21.35 +/- 0.98 0.001% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QE LYS+ 33 15.87 +/- 0.80 0.006% * 0.0127% (0.13 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 33 23.44 +/- 1.22 0.001% * 0.0424% (0.43 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QE LYS+ 65 21.53 +/- 0.89 0.001% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.02 A, kept. Peak 724 (1.50, 2.93, 42.22 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 159.8: * O T HG2 LYS+ 65 - QE LYS+ 65 2.59 +/- 0.27 98.780% * 98.8048% (1.00 10.00 4.44 159.85) = 99.999% kept QD LYS+ 66 - QE LYS+ 65 6.47 +/- 1.06 0.906% * 0.0717% (0.73 1.00 0.02 26.70) = 0.001% QG2 THR 26 - QE LYS+ 33 7.80 +/- 1.27 0.228% * 0.0503% (0.51 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QE LYS+ 65 11.55 +/- 1.25 0.018% * 0.0825% (0.84 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - QE LYS+ 33 16.92 +/- 2.49 0.003% * 0.5079% (0.51 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - QE LYS+ 33 11.18 +/- 1.50 0.027% * 0.0113% (0.11 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QE LYS+ 65 15.69 +/- 1.17 0.003% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QE LYS+ 65 11.82 +/- 1.33 0.016% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QE LYS+ 33 14.00 +/- 1.31 0.006% * 0.0424% (0.43 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QE LYS+ 65 15.84 +/- 1.51 0.002% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - QE LYS+ 65 15.06 +/- 1.29 0.003% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - QE LYS+ 33 17.29 +/- 1.77 0.002% * 0.0369% (0.37 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QE LYS+ 65 16.62 +/- 1.20 0.002% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 104 - QE LYS+ 33 15.64 +/- 0.84 0.003% * 0.0127% (0.13 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QE LYS+ 33 20.19 +/- 2.15 0.001% * 0.0503% (0.51 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QE LYS+ 65 17.89 +/- 1.14 0.001% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HG LEU 104 - QE LYS+ 65 19.14 +/- 0.96 0.001% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QE LYS+ 33 16.61 +/- 1.13 0.002% * 0.0078% (0.08 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QE LYS+ 33 20.03 +/- 1.99 0.001% * 0.0127% (0.13 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QE LYS+ 33 25.46 +/- 1.08 0.000% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 726 (1.66, 2.93, 42.22 ppm): 22 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 159.8: * O T QD LYS+ 65 - QE LYS+ 65 2.11 +/- 0.02 99.919% * 96.2302% (1.00 10.00 4.00 159.85) = 100.000% kept T QD LYS+ 38 - QE LYS+ 33 9.84 +/- 1.39 0.015% * 0.4567% (0.47 10.00 0.02 0.02) = 0.000% QB ALA 57 - QE LYS+ 65 7.79 +/- 1.08 0.053% * 0.0268% (0.28 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 33 16.21 +/- 2.27 0.001% * 0.4947% (0.51 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QE LYS+ 65 11.76 +/- 1.35 0.004% * 0.0545% (0.57 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - QE LYS+ 33 16.33 +/- 1.04 0.001% * 0.2801% (0.29 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 65 13.66 +/- 2.04 0.003% * 0.0328% (0.34 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - QE LYS+ 65 20.86 +/- 1.11 0.000% * 0.8883% (0.92 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 65 15.62 +/- 1.15 0.001% * 0.0960% (1.00 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - QE LYS+ 65 22.89 +/- 1.12 0.000% * 0.5448% (0.57 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QE LYS+ 65 20.62 +/- 1.27 0.000% * 0.2400% (0.25 10.00 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 33 15.98 +/- 1.16 0.001% * 0.0490% (0.51 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QE LYS+ 65 19.38 +/- 1.31 0.000% * 0.1485% (0.15 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 65 15.96 +/- 1.23 0.001% * 0.0361% (0.38 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QE LYS+ 33 15.46 +/- 1.20 0.001% * 0.0280% (0.29 1.00 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 65 21.03 +/- 1.08 0.000% * 0.0954% (0.99 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 33 20.10 +/- 1.58 0.000% * 0.0494% (0.51 1.00 0.02 0.02) = 0.000% QB ALA 57 - QE LYS+ 33 18.21 +/- 1.36 0.000% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 33 20.25 +/- 1.97 0.000% * 0.0169% (0.18 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QE LYS+ 33 28.74 +/- 1.07 0.000% * 0.1234% (0.13 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QE LYS+ 33 28.34 +/- 1.11 0.000% * 0.0763% (0.08 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 33 23.41 +/- 1.24 0.000% * 0.0186% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 727 (2.93, 2.93, 42.22 ppm): 2 diagonal assignments: * QE LYS+ 65 - QE LYS+ 65 (1.00) kept QE LYS+ 33 - QE LYS+ 33 (0.46) kept Peak 728 (4.07, 4.07, 57.65 ppm): 1 diagonal assignment: * HA LYS+ 66 - HA LYS+ 66 (1.00) kept Peak 729 (1.82, 4.07, 57.65 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.99, residual support = 113.0: * O T QB LYS+ 66 - HA LYS+ 66 2.41 +/- 0.04 96.017% * 98.9428% (1.00 10.00 4.99 113.00) = 99.998% kept QB LYS+ 65 - HA LYS+ 66 4.15 +/- 0.19 3.821% * 0.0560% (0.57 1.00 0.02 26.70) = 0.002% HG LEU 123 - HA LYS+ 66 7.40 +/- 0.84 0.158% * 0.0560% (0.57 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HA LYS+ 66 13.83 +/- 0.36 0.003% * 0.0521% (0.53 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HA LYS+ 66 22.22 +/- 1.45 0.000% * 0.5602% (0.57 10.00 0.02 0.02) = 0.000% HB VAL 41 - HA LYS+ 66 17.29 +/- 0.29 0.001% * 0.0936% (0.95 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA LYS+ 66 20.30 +/- 0.92 0.000% * 0.0887% (0.90 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HA LYS+ 66 19.93 +/- 0.91 0.000% * 0.0680% (0.69 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA LYS+ 66 21.10 +/- 0.69 0.000% * 0.0826% (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 731 (1.44, 4.07, 57.65 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.36, residual support = 113.0: * O T QG LYS+ 66 - HA LYS+ 66 2.55 +/- 0.17 98.101% * 98.9829% (1.00 10.00 4.36 113.00) = 99.996% kept T HG LEU 67 - HA LYS+ 66 6.11 +/- 0.87 0.783% * 0.3715% (0.38 10.00 0.02 10.20) = 0.003% HB3 LEU 67 - HA LYS+ 66 5.90 +/- 0.72 0.988% * 0.0936% (0.95 1.00 0.02 10.20) = 0.001% QB ALA 61 - HA LYS+ 66 8.09 +/- 0.35 0.109% * 0.0827% (0.84 1.00 0.02 0.02) = 0.000% HG LEU 40 - HA LYS+ 66 12.52 +/- 0.95 0.008% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HA LYS+ 66 13.53 +/- 0.75 0.005% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HG LEU 73 - HA LYS+ 66 15.18 +/- 0.40 0.002% * 0.0936% (0.95 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HA LYS+ 66 15.20 +/- 0.58 0.002% * 0.0521% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 110 - HA LYS+ 66 16.64 +/- 0.81 0.001% * 0.0600% (0.61 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA LYS+ 66 23.17 +/- 1.60 0.000% * 0.0859% (0.87 1.00 0.02 0.02) = 0.000% HG LEU 80 - HA LYS+ 66 24.36 +/- 0.94 0.000% * 0.0640% (0.65 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA LYS+ 66 24.65 +/- 0.57 0.000% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 732 (1.51, 4.07, 57.65 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 113.0: * T QD LYS+ 66 - HA LYS+ 66 2.35 +/- 0.32 97.778% * 98.7926% (1.00 10.00 4.31 113.00) = 99.998% kept HG2 LYS+ 65 - HA LYS+ 66 6.26 +/- 0.85 2.208% * 0.0717% (0.73 1.00 0.02 26.70) = 0.002% T HD2 LYS+ 121 - HA LYS+ 66 13.27 +/- 1.43 0.006% * 0.7911% (0.80 10.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - HA LYS+ 66 13.97 +/- 1.02 0.003% * 0.0679% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 66 16.80 +/- 0.72 0.001% * 0.0679% (0.69 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 66 15.82 +/- 0.83 0.002% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HA LYS+ 66 16.49 +/- 0.70 0.001% * 0.0520% (0.53 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 66 18.94 +/- 0.44 0.000% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 66 19.71 +/- 0.68 0.000% * 0.0559% (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 733 (2.87, 4.07, 57.65 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.74, residual support = 113.0: * T QE LYS+ 66 - HA LYS+ 66 3.94 +/- 0.32 99.557% * 99.6609% (1.00 10.00 3.74 113.00) = 100.000% kept HB2 ASN 69 - HA LYS+ 66 10.21 +/- 0.85 0.437% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HA LYS+ 66 22.84 +/- 0.60 0.003% * 0.2219% (0.22 10.00 0.02 0.02) = 0.000% HB3 ASN 35 - HA LYS+ 66 22.78 +/- 0.46 0.003% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 734 (4.07, 1.82, 33.88 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.99, residual support = 113.0: * O T HA LYS+ 66 - QB LYS+ 66 2.41 +/- 0.04 99.912% * 99.9488% (1.00 10.00 4.99 113.00) = 100.000% kept HA1 GLY 16 - QB LYS+ 66 8.00 +/- 0.69 0.088% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QB LYS+ 66 19.91 +/- 0.76 0.000% * 0.0223% (0.22 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QB LYS+ 66 24.30 +/- 0.41 0.000% * 0.0154% (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 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 = 0.994, support = 4.35, residual support = 112.0: * O T QG LYS+ 66 - QB LYS+ 66 2.06 +/- 0.00 96.630% * 71.9610% (1.00 10.00 4.36 113.00) = 98.977% kept T HG LEU 67 - QB LYS+ 66 5.00 +/- 1.34 2.660% * 27.0078% (0.38 10.00 3.94 10.20) = 1.022% kept HB3 LEU 67 - QB LYS+ 66 5.11 +/- 0.53 0.630% * 0.0681% (0.95 1.00 0.02 10.20) = 0.001% QB ALA 61 - QB LYS+ 66 7.14 +/- 0.38 0.058% * 0.0601% (0.84 1.00 0.02 0.02) = 0.000% HG LEU 40 - QB LYS+ 66 9.64 +/- 0.78 0.011% * 0.0350% (0.49 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QB LYS+ 66 10.12 +/- 0.72 0.008% * 0.0350% (0.49 1.00 0.02 0.02) = 0.000% HG LEU 73 - QB LYS+ 66 12.69 +/- 0.58 0.002% * 0.0681% (0.95 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 102 - QB LYS+ 66 18.86 +/- 1.32 0.000% * 0.6242% (0.87 10.00 0.02 0.02) = 0.000% QB ALA 110 - QB LYS+ 66 13.52 +/- 0.83 0.001% * 0.0436% (0.61 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QB LYS+ 66 13.71 +/- 0.58 0.001% * 0.0379% (0.53 1.00 0.02 0.02) = 0.000% HG LEU 80 - QB LYS+ 66 20.79 +/- 0.91 0.000% * 0.0466% (0.65 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QB LYS+ 66 20.97 +/- 0.60 0.000% * 0.0126% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.58 A violated in 0 structures by 0.00 A, kept. Peak 738 (1.51, 1.82, 33.88 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 113.0: * O T QD LYS+ 66 - QB LYS+ 66 2.31 +/- 0.17 99.566% * 98.1588% (1.00 10.00 4.31 113.00) = 99.997% kept T HG2 LYS+ 65 - QB LYS+ 66 6.41 +/- 0.75 0.375% * 0.7128% (0.73 10.00 0.02 26.70) = 0.003% T HD2 LYS+ 121 - QB LYS+ 66 9.59 +/- 1.23 0.031% * 0.7860% (0.80 10.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QB LYS+ 66 10.23 +/- 0.91 0.018% * 0.0674% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 104 - QB LYS+ 66 13.07 +/- 0.55 0.004% * 0.0674% (0.69 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QB LYS+ 66 13.87 +/- 0.62 0.002% * 0.0516% (0.53 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QB LYS+ 66 13.48 +/- 0.75 0.003% * 0.0368% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QB LYS+ 66 15.57 +/- 0.77 0.001% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QB LYS+ 66 16.65 +/- 0.35 0.001% * 0.0635% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 739 (2.87, 1.82, 33.88 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.71, residual support = 113.0: * T QE LYS+ 66 - QB LYS+ 66 2.82 +/- 0.66 99.744% * 99.6609% (1.00 10.00 3.71 113.00) = 100.000% kept HB2 ASN 69 - QB LYS+ 66 9.06 +/- 0.98 0.253% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - QB LYS+ 66 19.65 +/- 0.55 0.002% * 0.2219% (0.22 10.00 0.02 0.02) = 0.000% HB3 ASN 35 - QB LYS+ 66 19.48 +/- 0.73 0.002% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 5.49 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 = 4.36, residual support = 113.0: * O T HA LYS+ 66 - QG LYS+ 66 2.55 +/- 0.17 89.964% * 99.8680% (1.00 10.00 4.36 113.00) = 99.999% kept T HA LYS+ 66 - HG LEU 67 6.11 +/- 0.87 0.749% * 0.0769% (0.08 10.00 0.02 10.20) = 0.001% HA1 GLY 16 - HG LEU 67 6.66 +/- 2.80 9.204% * 0.0010% (0.01 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - QG LYS+ 66 8.57 +/- 0.86 0.081% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QG LYS+ 66 21.67 +/- 0.70 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QG LYS+ 66 24.60 +/- 0.75 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HG LEU 67 18.45 +/- 1.18 0.001% * 0.0017% (0.02 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HG LEU 67 26.29 +/- 0.86 0.000% * 0.0012% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 747 (1.82, 1.44, 25.66 ppm): 18 chemical-shift based assignments, quality = 0.995, support = 4.37, residual support = 112.1: * O T QB LYS+ 66 - QG LYS+ 66 2.06 +/- 0.00 90.770% * 84.8110% (1.00 10.00 4.36 113.00) = 98.936% kept QB LYS+ 65 - QG LYS+ 66 3.32 +/- 0.45 6.202% * 13.3189% (0.57 1.00 5.55 26.70) = 1.062% kept T QB LYS+ 66 - HG LEU 67 5.00 +/- 1.34 2.516% * 0.0653% (0.08 10.00 0.02 10.20) = 0.002% HG LEU 123 - QG LYS+ 66 5.56 +/- 0.64 0.299% * 0.0480% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG LEU 67 8.34 +/- 3.11 0.151% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% T HB VAL 41 - QG LYS+ 66 15.49 +/- 0.50 0.001% * 0.8023% (0.95 10.00 0.02 0.02) = 0.000% QB LYS+ 65 - HG LEU 67 7.73 +/- 0.97 0.048% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% T QB LYS+ 102 - QG LYS+ 66 17.52 +/- 0.67 0.000% * 0.5826% (0.69 10.00 0.02 0.02) = 0.000% T HB VAL 41 - HG LEU 67 13.24 +/- 1.41 0.002% * 0.0618% (0.07 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - QG LYS+ 66 12.97 +/- 0.68 0.002% * 0.0446% (0.53 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QG LYS+ 66 16.10 +/- 1.03 0.000% * 0.0761% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG LEU 67 9.88 +/- 0.78 0.008% * 0.0034% (0.04 1.00 0.02 0.02) = 0.000% T QB LYS+ 102 - HG LEU 67 16.49 +/- 2.37 0.001% * 0.0448% (0.05 10.00 0.02 0.02) = 0.000% HG12 ILE 103 - QG LYS+ 66 18.21 +/- 0.61 0.000% * 0.0708% (0.84 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QG LYS+ 66 17.66 +/- 1.71 0.000% * 0.0480% (0.57 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG LEU 67 17.43 +/- 2.27 0.000% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG LEU 67 20.27 +/- 1.77 0.000% * 0.0059% (0.07 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG LEU 67 22.74 +/- 1.82 0.000% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 749 (1.44, 1.44, 25.66 ppm): 2 diagonal assignments: * QG LYS+ 66 - QG LYS+ 66 (1.00) kept HG LEU 67 - HG LEU 67 (0.03) kept Peak 750 (1.51, 1.44, 25.66 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.11, residual support = 113.0: * O T QD LYS+ 66 - QG LYS+ 66 2.08 +/- 0.03 98.120% * 98.6006% (1.00 10.00 4.11 113.00) = 99.999% kept HG2 LYS+ 65 - QG LYS+ 66 5.46 +/- 0.88 1.697% * 0.0716% (0.73 1.00 0.02 26.70) = 0.001% T QD LYS+ 66 - HG LEU 67 7.16 +/- 1.08 0.102% * 0.0759% (0.08 10.00 0.02 10.20) = 0.000% T HD2 LYS+ 121 - QG LYS+ 66 10.30 +/- 0.94 0.008% * 0.7895% (0.80 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HG LEU 67 12.03 +/- 3.47 0.016% * 0.0608% (0.06 10.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QG LYS+ 66 11.05 +/- 0.68 0.005% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG LEU 67 9.13 +/- 1.50 0.033% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QG LYS+ 66 13.80 +/- 0.98 0.001% * 0.0519% (0.53 1.00 0.02 0.02) = 0.000% HG LEU 104 - QG LYS+ 66 14.59 +/- 0.60 0.001% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - HG LEU 67 12.39 +/- 4.12 0.010% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QG LYS+ 66 13.67 +/- 0.90 0.001% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QG LYS+ 66 15.20 +/- 0.66 0.001% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - HG LEU 67 14.47 +/- 1.70 0.001% * 0.0285% (0.03 10.00 0.02 0.02) = 0.000% QG2 THR 26 - QG LYS+ 66 17.30 +/- 0.39 0.000% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HG LEU 104 - HG LEU 67 13.23 +/- 2.81 0.003% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HG LEU 67 16.37 +/- 1.63 0.001% * 0.0049% (0.05 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HG LEU 67 15.69 +/- 1.07 0.001% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HG LEU 67 19.81 +/- 2.55 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 = 113.0: * O T QE LYS+ 66 - QG LYS+ 66 2.17 +/- 0.09 99.682% * 99.5585% (1.00 10.00 3.54 113.00) = 100.000% kept T QE LYS+ 66 - HG LEU 67 7.69 +/- 1.57 0.155% * 0.0766% (0.08 10.00 0.02 10.20) = 0.000% HB2 ASN 69 - HG LEU 67 7.52 +/- 1.39 0.155% * 0.0024% (0.02 1.00 0.02 3.01) = 0.000% HB2 ASN 69 - QG LYS+ 66 10.87 +/- 0.92 0.007% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - QG LYS+ 66 19.71 +/- 0.80 0.000% * 0.2217% (0.22 10.00 0.02 0.02) = 0.000% HB3 ASN 35 - QG LYS+ 66 21.18 +/- 0.74 0.000% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HG LEU 67 21.25 +/- 1.44 0.000% * 0.0171% (0.02 10.00 0.02 0.02) = 0.000% HB3 ASN 35 - HG LEU 67 18.25 +/- 0.99 0.000% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 752 (4.07, 1.51, 29.56 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 113.0: * T HA LYS+ 66 - QD LYS+ 66 2.35 +/- 0.32 99.934% * 99.8184% (1.00 10.00 4.31 113.00) = 100.000% kept T HA LYS+ 66 - HD2 LYS+ 121 13.27 +/- 1.43 0.007% * 0.1241% (0.12 10.00 0.02 0.02) = 0.000% HA1 GLY 16 - QD LYS+ 66 9.11 +/- 1.09 0.058% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QD LYS+ 66 22.27 +/- 0.78 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HD2 LYS+ 121 17.51 +/- 2.08 0.001% * 0.0017% (0.02 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QD LYS+ 66 26.25 +/- 0.74 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HD2 LYS+ 121 23.08 +/- 2.07 0.000% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HD2 LYS+ 121 25.87 +/- 1.10 0.000% * 0.0019% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 4.35 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 = 0.991, support = 4.33, residual support = 111.2: * O T QB LYS+ 66 - QD LYS+ 66 2.31 +/- 0.17 95.567% * 63.5425% (1.00 10.00 4.31 113.00) = 97.898% kept T QB LYS+ 65 - QD LYS+ 66 4.24 +/- 0.47 3.623% * 35.9749% (0.57 10.00 5.29 26.70) = 2.101% kept HG LEU 123 - QD LYS+ 66 5.75 +/- 0.74 0.665% * 0.0360% (0.57 1.00 0.02 0.02) = 0.000% T QB LYS+ 66 - HD2 LYS+ 121 9.59 +/- 1.23 0.030% * 0.0790% (0.12 10.00 0.02 0.02) = 0.000% HG LEU 123 - HD2 LYS+ 121 7.68 +/- 0.75 0.092% * 0.0045% (0.07 1.00 0.02 2.58) = 0.000% T QB LYS+ 65 - HD2 LYS+ 121 13.42 +/- 1.25 0.003% * 0.0447% (0.07 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 66 14.00 +/- 0.74 0.002% * 0.0334% (0.53 1.00 0.02 0.02) = 0.000% HB VAL 41 - QD LYS+ 66 16.63 +/- 0.66 0.001% * 0.0601% (0.95 1.00 0.02 0.02) = 0.000% HB VAL 41 - HD2 LYS+ 121 13.40 +/- 2.08 0.004% * 0.0075% (0.12 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QD LYS+ 66 17.70 +/- 1.08 0.001% * 0.0570% (0.90 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HD2 LYS+ 121 12.20 +/- 0.94 0.005% * 0.0054% (0.09 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 LYS+ 121 12.87 +/- 1.17 0.004% * 0.0066% (0.10 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QD LYS+ 66 18.31 +/- 0.91 0.000% * 0.0436% (0.69 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD LYS+ 66 19.46 +/- 0.77 0.000% * 0.0531% (0.84 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QD LYS+ 66 19.15 +/- 1.42 0.000% * 0.0360% (0.57 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HD2 LYS+ 121 14.54 +/- 2.08 0.002% * 0.0042% (0.07 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HD2 LYS+ 121 16.48 +/- 0.56 0.001% * 0.0071% (0.11 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HD2 LYS+ 121 18.78 +/- 1.46 0.000% * 0.0045% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 4.70 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 = 4.11, residual support = 113.0: * O T QG LYS+ 66 - QD LYS+ 66 2.08 +/- 0.03 99.678% * 98.6304% (1.00 10.00 4.11 113.00) = 99.999% kept T HG LEU 67 - QD LYS+ 66 7.16 +/- 1.08 0.103% * 0.3702% (0.38 10.00 0.02 10.20) = 0.000% HB3 LEU 67 - QD LYS+ 66 7.25 +/- 0.53 0.065% * 0.0933% (0.95 1.00 0.02 10.20) = 0.000% QB ALA 61 - QD LYS+ 66 7.38 +/- 0.65 0.061% * 0.0824% (0.84 1.00 0.02 0.02) = 0.000% T HG LEU 40 - HD2 LYS+ 121 9.56 +/- 2.18 0.031% * 0.0597% (0.06 10.00 0.02 0.02) = 0.000% T QG LYS+ 66 - HD2 LYS+ 121 10.30 +/- 0.94 0.008% * 0.1226% (0.12 10.00 0.02 0.02) = 0.000% T HB3 LEU 115 - HD2 LYS+ 121 8.97 +/- 0.51 0.017% * 0.0597% (0.06 10.00 0.02 0.02) = 0.000% T HG LEU 67 - HD2 LYS+ 121 12.03 +/- 3.47 0.016% * 0.0460% (0.05 10.00 0.02 0.02) = 0.000% HB3 LEU 115 - QD LYS+ 66 11.26 +/- 0.83 0.005% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% HG LEU 40 - QD LYS+ 66 12.21 +/- 0.93 0.003% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HD2 LYS+ 121 12.45 +/- 2.83 0.007% * 0.0116% (0.12 1.00 0.02 0.02) = 0.000% HG LEU 73 - QD LYS+ 66 15.09 +/- 0.78 0.001% * 0.0933% (0.95 1.00 0.02 0.02) = 0.000% QB ALA 110 - QD LYS+ 66 14.26 +/- 0.75 0.001% * 0.0598% (0.61 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD LYS+ 66 15.47 +/- 0.68 0.001% * 0.0519% (0.53 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HD2 LYS+ 121 14.89 +/- 2.24 0.001% * 0.0106% (0.11 1.00 0.02 0.02) = 0.000% QB ALA 61 - HD2 LYS+ 121 13.48 +/- 0.83 0.001% * 0.0102% (0.10 1.00 0.02 0.02) = 0.000% QB ALA 110 - HD2 LYS+ 121 13.28 +/- 0.49 0.002% * 0.0074% (0.08 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD LYS+ 66 21.32 +/- 1.46 0.000% * 0.0856% (0.87 1.00 0.02 0.02) = 0.000% HG LEU 73 - HD2 LYS+ 121 16.17 +/- 2.24 0.001% * 0.0116% (0.12 1.00 0.02 0.02) = 0.000% HG LEU 80 - QD LYS+ 66 22.91 +/- 1.07 0.000% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QD LYS+ 66 23.04 +/- 0.83 0.000% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HD2 LYS+ 121 20.79 +/- 2.00 0.000% * 0.0065% (0.07 1.00 0.02 0.02) = 0.000% HG LEU 80 - HD2 LYS+ 121 23.46 +/- 1.84 0.000% * 0.0079% (0.08 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HD2 LYS+ 121 23.28 +/- 1.53 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 = 3.31, residual support = 113.0: * O T QE LYS+ 66 - QD LYS+ 66 2.11 +/- 0.03 99.983% * 99.4957% (1.00 10.00 3.31 113.00) = 100.000% kept T QE LYS+ 66 - HD2 LYS+ 121 10.33 +/- 0.98 0.009% * 0.1237% (0.12 10.00 0.02 0.02) = 0.000% HB2 ASN 69 - QD LYS+ 66 10.85 +/- 0.91 0.006% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - QD LYS+ 66 21.29 +/- 0.89 0.000% * 0.2215% (0.22 10.00 0.02 0.02) = 0.000% HB3 ASN 35 - QD LYS+ 66 22.00 +/- 0.78 0.000% * 0.0863% (0.87 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HD2 LYS+ 121 15.09 +/- 2.33 0.001% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HD2 LYS+ 121 23.58 +/- 1.35 0.000% * 0.0275% (0.03 10.00 0.02 0.02) = 0.000% HB3 ASN 35 - HD2 LYS+ 121 21.25 +/- 1.96 0.000% * 0.0107% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 758 (4.07, 2.87, 42.12 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.74, residual support = 113.0: * T HA LYS+ 66 - QE LYS+ 66 3.94 +/- 0.32 97.987% * 99.7309% (1.00 10.00 3.74 113.00) = 100.000% kept HA LYS+ 81 - HB2 ASP- 76 7.99 +/- 0.43 1.639% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - QE LYS+ 66 10.35 +/- 1.02 0.357% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% T HA LYS+ 66 - HB2 ASP- 76 22.84 +/- 0.60 0.003% * 0.2073% (0.21 10.00 0.02 0.02) = 0.000% HA GLU- 36 - QE LYS+ 66 22.93 +/- 0.94 0.003% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HB2 ASP- 76 19.43 +/- 0.82 0.008% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QE LYS+ 66 26.31 +/- 0.72 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HB2 ASP- 76 24.75 +/- 0.76 0.002% * 0.0046% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 5.39 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 = 0.992, support = 3.73, residual support = 111.5: * T QB LYS+ 66 - QE LYS+ 66 2.82 +/- 0.66 83.389% * 87.7902% (1.00 10.00 3.71 113.00) = 98.228% kept QB LYS+ 65 - QE LYS+ 66 5.18 +/- 0.81 11.477% * 11.4843% (0.57 1.00 4.62 26.70) = 1.769% kept HG LEU 123 - QE LYS+ 66 4.92 +/- 1.33 5.090% * 0.0497% (0.57 1.00 0.02 0.02) = 0.003% HB2 LEU 71 - QE LYS+ 66 14.53 +/- 0.85 0.006% * 0.0462% (0.53 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 66 17.17 +/- 0.95 0.003% * 0.0787% (0.90 1.00 0.02 0.02) = 0.000% T QB LYS+ 66 - HB2 ASP- 76 19.65 +/- 0.55 0.001% * 0.1825% (0.21 10.00 0.02 0.02) = 0.000% HB VAL 41 - QE LYS+ 66 16.75 +/- 0.85 0.003% * 0.0830% (0.95 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HB2 ASP- 76 13.42 +/- 1.00 0.012% * 0.0164% (0.19 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QE LYS+ 66 18.00 +/- 1.05 0.002% * 0.0603% (0.69 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 66 18.55 +/- 1.62 0.002% * 0.0497% (0.57 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QE LYS+ 66 19.14 +/- 0.99 0.001% * 0.0733% (0.84 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 ASP- 76 15.57 +/- 0.69 0.004% * 0.0103% (0.12 1.00 0.02 0.02) = 0.000% HB VAL 41 - HB2 ASP- 76 18.01 +/- 0.60 0.002% * 0.0173% (0.20 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HB2 ASP- 76 16.62 +/- 0.66 0.003% * 0.0096% (0.11 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HB2 ASP- 76 17.66 +/- 0.59 0.002% * 0.0103% (0.12 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HB2 ASP- 76 20.12 +/- 0.67 0.001% * 0.0152% (0.17 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HB2 ASP- 76 22.93 +/- 0.57 0.000% * 0.0125% (0.14 1.00 0.02 0.02) = 0.000% HG LEU 123 - HB2 ASP- 76 25.50 +/- 0.83 0.000% * 0.0103% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 5.11 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 = 113.0: * O T QG LYS+ 66 - QE LYS+ 66 2.17 +/- 0.09 98.888% * 98.5716% (1.00 10.00 3.54 113.00) = 99.999% kept T HG LEU 67 - QE LYS+ 66 7.69 +/- 1.57 0.154% * 0.3700% (0.38 10.00 0.02 10.20) = 0.001% HB3 LEU 67 - QE LYS+ 66 8.00 +/- 0.89 0.056% * 0.0932% (0.95 1.00 0.02 10.20) = 0.000% QB ALA 61 - QE LYS+ 66 7.76 +/- 0.61 0.053% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% HG LEU 80 - HB2 ASP- 76 6.49 +/- 1.07 0.302% * 0.0133% (0.13 1.00 0.02 3.26) = 0.000% HB2 LEU 80 - HB2 ASP- 76 5.69 +/- 0.83 0.518% * 0.0036% (0.04 1.00 0.02 3.26) = 0.000% HB3 LEU 115 - QE LYS+ 66 10.40 +/- 0.97 0.010% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% HG LEU 40 - QE LYS+ 66 12.30 +/- 1.21 0.004% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% QB ALA 110 - QE LYS+ 66 13.69 +/- 0.80 0.002% * 0.0598% (0.61 1.00 0.02 0.02) = 0.000% HG LEU 73 - QE LYS+ 66 15.62 +/- 0.79 0.001% * 0.0932% (0.95 1.00 0.02 0.02) = 0.000% HG LEU 73 - HB2 ASP- 76 12.30 +/- 0.55 0.003% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 61 - HB2 ASP- 76 12.75 +/- 0.70 0.003% * 0.0171% (0.17 1.00 0.02 0.02) = 0.000% T QG LYS+ 66 - HB2 ASP- 76 19.71 +/- 0.80 0.000% * 0.2049% (0.21 10.00 0.02 0.02) = 0.000% HG12 ILE 19 - QE LYS+ 66 16.47 +/- 0.58 0.001% * 0.0519% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 110 - HB2 ASP- 76 13.10 +/- 0.77 0.002% * 0.0124% (0.13 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HB2 ASP- 76 13.13 +/- 0.81 0.002% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QE LYS+ 66 21.03 +/- 1.19 0.000% * 0.0855% (0.87 1.00 0.02 0.02) = 0.000% T HG LEU 67 - HB2 ASP- 76 21.25 +/- 1.44 0.000% * 0.0769% (0.08 10.00 0.02 0.02) = 0.000% HG LEU 80 - QE LYS+ 66 23.22 +/- 1.08 0.000% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HB2 ASP- 76 18.08 +/- 0.85 0.000% * 0.0100% (0.10 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HB2 ASP- 76 20.93 +/- 1.22 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 40 - HB2 ASP- 76 20.53 +/- 1.08 0.000% * 0.0100% (0.10 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QE LYS+ 66 23.29 +/- 0.90 0.000% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HB2 ASP- 76 26.22 +/- 0.99 0.000% * 0.0178% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 762 (1.51, 2.87, 42.12 ppm): 18 chemical-shift based assignments, quality = 0.997, support = 3.3, residual support = 112.6: * O T QD LYS+ 66 - QE LYS+ 66 2.11 +/- 0.03 97.620% * 86.1242% (1.00 10.00 3.31 113.00) = 99.683% kept HG2 LYS+ 65 - QE LYS+ 66 7.50 +/- 1.56 2.138% * 12.4878% (0.73 1.00 3.99 26.70) = 0.317% T HD2 LYS+ 121 - QE LYS+ 66 10.33 +/- 0.98 0.009% * 0.6896% (0.80 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HB2 ASP- 76 7.15 +/- 1.01 0.123% * 0.0067% (0.08 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HB2 ASP- 76 7.06 +/- 0.68 0.082% * 0.0094% (0.11 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QE LYS+ 66 11.05 +/- 1.15 0.006% * 0.0592% (0.69 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HB2 ASP- 76 8.99 +/- 0.85 0.019% * 0.0116% (0.13 1.00 0.02 0.02) = 0.000% HG LEU 104 - QE LYS+ 66 15.16 +/- 0.98 0.001% * 0.0592% (0.69 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QE LYS+ 66 15.56 +/- 0.87 0.001% * 0.0488% (0.57 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QE LYS+ 66 15.63 +/- 0.90 0.001% * 0.0453% (0.53 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QE LYS+ 66 15.67 +/- 1.03 0.001% * 0.0323% (0.38 1.00 0.02 0.02) = 0.000% T QD LYS+ 66 - HB2 ASP- 76 21.29 +/- 0.89 0.000% * 0.1791% (0.21 10.00 0.02 0.02) = 0.000% QG2 THR 26 - QE LYS+ 66 18.98 +/- 0.49 0.000% * 0.0557% (0.65 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HB2 ASP- 76 23.58 +/- 1.35 0.000% * 0.1434% (0.17 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB2 ASP- 76 18.38 +/- 1.36 0.000% * 0.0130% (0.15 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB2 ASP- 76 20.25 +/- 0.79 0.000% * 0.0101% (0.12 1.00 0.02 0.02) = 0.000% HG LEU 104 - HB2 ASP- 76 23.00 +/- 0.63 0.000% * 0.0123% (0.14 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - HB2 ASP- 76 24.11 +/- 1.06 0.000% * 0.0123% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 763 (2.87, 2.87, 42.12 ppm): 2 diagonal assignments: * QE LYS+ 66 - QE LYS+ 66 (1.00) kept HB2 ASP- 76 - HB2 ASP- 76 (0.05) kept Peak 764 (4.72, 4.72, 64.19 ppm): 1 diagonal assignment: * HA PRO 68 - HA PRO 68 (1.00) kept Peak 765 (2.11, 4.72, 64.19 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 2.0, residual support = 35.6: * O T HB2 PRO 68 - HA PRO 68 2.69 +/- 0.13 99.995% * 98.6006% (0.84 10.00 2.00 35.55) = 100.000% kept HG3 GLU- 100 - HA PRO 68 15.27 +/- 0.67 0.003% * 0.1059% (0.90 1.00 0.02 0.02) = 0.000% QB GLN 32 - HA PRO 68 17.21 +/- 1.20 0.002% * 0.1157% (0.98 1.00 0.02 0.02) = 0.000% T HB VAL 24 - HA PRO 68 25.83 +/- 1.92 0.000% * 1.1778% (1.00 10.00 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 766 (4.72, 2.11, 31.99 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 2.0, residual support = 35.6: * O T HA PRO 68 - HB2 PRO 68 2.69 +/- 0.13 100.000% * 99.1920% (0.84 10.00 2.00 35.55) = 100.000% kept T HA PRO 68 - HB VAL 24 25.83 +/- 1.92 0.000% * 0.8080% (0.68 10.00 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 767 (2.11, 2.11, 31.99 ppm): 2 diagonal assignments: * HB2 PRO 68 - HB2 PRO 68 (0.70) kept HB VAL 24 - HB VAL 24 (0.68) kept Peak 768 (4.68, 4.68, 53.57 ppm): 1 diagonal assignment: * HA ASN 69 - HA ASN 69 (1.00) kept Peak 769 (2.90, 4.68, 53.57 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 59.8: * O T HB2 ASN 69 - HA ASN 69 2.63 +/- 0.24 99.825% * 99.7955% (1.00 10.00 3.31 59.77) = 100.000% kept QE LYS+ 33 - HA ASN 69 10.14 +/- 2.14 0.159% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QE LYS+ 66 - HA ASN 69 11.62 +/- 0.88 0.015% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB2 ASP- 76 - HA ASN 69 22.66 +/- 0.68 0.000% * 0.0978% (0.98 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA ASN 69 27.44 +/- 0.55 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 770 (2.81, 4.68, 53.57 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 59.8: * O T HB3 ASN 69 - HA ASN 69 2.55 +/- 0.23 99.939% * 99.7714% (1.00 10.00 3.00 59.77) = 100.000% kept HB2 PHE 72 - HA ASN 69 9.05 +/- 0.85 0.058% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% QE LYS+ 74 - HA ASN 69 15.27 +/- 1.08 0.003% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% QB CYS 50 - HA ASN 69 22.91 +/- 0.85 0.000% * 0.0799% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 4.65 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 2.63 +/- 0.24 99.996% * 99.8126% (1.00 10.00 3.31 59.77) = 100.000% kept HA VAL 43 - HB2 ASN 69 15.12 +/- 0.67 0.004% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% HA HIS 22 - HB2 ASN 69 23.69 +/- 0.78 0.000% * 0.0978% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 772 (2.90, 2.90, 37.49 ppm): 1 diagonal assignment: * HB2 ASN 69 - HB2 ASN 69 (1.00) kept Peak 773 (2.81, 2.90, 37.49 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 59.8: * O T HB3 ASN 69 - HB2 ASN 69 1.75 +/- 0.00 99.998% * 99.7714% (1.00 10.00 3.97 59.77) = 100.000% kept HB2 PHE 72 - HB2 ASN 69 10.74 +/- 0.82 0.002% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% QE LYS+ 74 - HB2 ASN 69 16.63 +/- 1.05 0.000% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% QB CYS 50 - HB2 ASN 69 24.10 +/- 0.78 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 2.55 +/- 0.23 99.997% * 99.8126% (1.00 10.00 3.00 59.77) = 100.000% kept HA VAL 43 - HB3 ASN 69 15.63 +/- 0.51 0.002% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% HA HIS 22 - HB3 ASN 69 24.01 +/- 0.68 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 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 99.996% * 99.7955% (1.00 10.00 3.97 59.77) = 100.000% kept QE LYS+ 66 - HB3 ASN 69 11.45 +/- 1.11 0.002% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HB3 ASN 69 11.69 +/- 1.90 0.002% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HB2 ASP- 76 - HB3 ASN 69 24.68 +/- 0.66 0.000% * 0.0978% (0.98 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HB3 ASN 69 29.36 +/- 0.51 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 776 (2.81, 2.81, 37.49 ppm): 1 diagonal assignment: * HB3 ASN 69 - HB3 ASN 69 (1.00) kept Peak 777 (4.01, 4.01, 61.79 ppm): 3 diagonal assignments: * HA VAL 70 - HA VAL 70 (1.00) kept HB2 SER 82 - HB2 SER 82 (0.29) kept HA SER 48 - HA SER 48 (0.06) kept Peak 778 (2.20, 4.01, 61.79 ppm): 21 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 81.7: * O T HB VAL 70 - HA VAL 70 2.96 +/- 0.19 98.422% * 97.2460% (1.00 10.00 4.31 81.70) = 99.999% kept T QG GLN 17 - HA VAL 70 11.08 +/- 1.15 0.048% * 0.9639% (0.99 10.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA SER 48 6.95 +/- 0.95 1.101% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA VAL 70 9.49 +/- 1.21 0.139% * 0.0300% (0.31 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HB2 SER 82 9.84 +/- 0.78 0.091% * 0.0446% (0.46 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HA VAL 70 11.55 +/- 0.42 0.030% * 0.0743% (0.76 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA VAL 70 9.54 +/- 0.43 0.097% * 0.0192% (0.20 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB2 SER 82 10.60 +/- 1.02 0.058% * 0.0118% (0.12 1.00 0.02 0.02) = 0.000% T QG GLN 17 - HA SER 48 17.23 +/- 1.32 0.003% * 0.2196% (0.23 10.00 0.02 0.02) = 0.000% T QG GLN 17 - HB2 SER 82 21.66 +/- 1.29 0.001% * 0.4671% (0.48 10.00 0.02 0.02) = 0.000% HB2 MET 96 - HB2 SER 82 15.33 +/- 0.76 0.005% * 0.0360% (0.37 1.00 0.02 0.02) = 0.000% T HB VAL 70 - HB2 SER 82 24.06 +/- 0.69 0.000% * 0.4712% (0.48 10.00 0.02 0.02) = 0.000% T HB VAL 70 - HA SER 48 23.17 +/- 0.66 0.000% * 0.2215% (0.23 10.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HA VAL 70 21.23 +/- 0.49 0.001% * 0.0920% (0.95 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HA SER 48 18.17 +/- 0.18 0.002% * 0.0169% (0.17 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA VAL 70 21.29 +/- 0.33 0.001% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HA SER 48 21.15 +/- 0.77 0.001% * 0.0210% (0.22 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HB2 SER 82 25.35 +/- 1.41 0.000% * 0.0145% (0.15 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HB2 SER 82 26.68 +/- 0.78 0.000% * 0.0093% (0.10 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA SER 48 31.03 +/- 1.20 0.000% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA SER 48 32.30 +/- 0.43 0.000% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 779 (0.86, 4.01, 61.79 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.93, residual support = 81.7: * O T QG1 VAL 70 - HA VAL 70 2.44 +/- 0.28 96.899% * 96.9959% (1.00 10.00 4.93 81.70) = 99.997% kept QD1 LEU 71 - HA VAL 70 5.63 +/- 0.78 2.851% * 0.0895% (0.92 1.00 0.02 32.90) = 0.003% T QG1 VAL 18 - HA VAL 70 10.01 +/- 0.99 0.035% * 0.9508% (0.98 10.00 0.02 0.02) = 0.000% QD1 LEU 123 - HA VAL 70 8.99 +/- 1.46 0.076% * 0.0895% (0.92 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HA VAL 70 8.23 +/- 1.17 0.107% * 0.0549% (0.57 1.00 0.02 0.02) = 0.000% T QG1 VAL 18 - HA SER 48 11.33 +/- 0.70 0.013% * 0.2166% (0.22 10.00 0.02 0.02) = 0.000% T QG1 VAL 18 - HB2 SER 82 15.16 +/- 0.83 0.003% * 0.4607% (0.47 10.00 0.02 0.02) = 0.000% HB3 LEU 104 - HA VAL 70 11.31 +/- 0.72 0.011% * 0.0588% (0.61 1.00 0.02 0.02) = 0.000% T QG1 VAL 70 - HB2 SER 82 21.01 +/- 0.76 0.000% * 0.4700% (0.48 10.00 0.02 0.02) = 0.000% QD1 LEU 71 - HB2 SER 82 15.10 +/- 1.17 0.002% * 0.0434% (0.45 1.00 0.02 0.02) = 0.000% T QG1 VAL 70 - HA SER 48 20.69 +/- 0.76 0.000% * 0.2210% (0.23 10.00 0.02 0.02) = 0.000% T QD1 LEU 123 - HA SER 48 21.90 +/- 0.81 0.000% * 0.2040% (0.21 10.00 0.02 0.02) = 0.000% QD1 LEU 71 - HA SER 48 18.19 +/- 1.31 0.001% * 0.0204% (0.21 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HA SER 48 19.36 +/- 0.78 0.000% * 0.0125% (0.13 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HB2 SER 82 23.17 +/- 0.98 0.000% * 0.0266% (0.27 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HB2 SER 82 25.04 +/- 1.12 0.000% * 0.0434% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HB2 SER 82 25.05 +/- 0.90 0.000% * 0.0285% (0.29 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HA SER 48 26.98 +/- 0.29 0.000% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.04 A, kept. Peak 780 (0.19, 4.01, 61.79 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 4.0, residual support = 81.7: * O T QG2 VAL 70 - HA VAL 70 2.39 +/- 0.11 99.999% * 99.2926% (0.80 10.00 4.00 81.70) = 100.000% kept T QG2 VAL 70 - HB2 SER 82 18.59 +/- 0.53 0.000% * 0.4812% (0.39 10.00 0.02 0.02) = 0.000% T QG2 VAL 70 - HA SER 48 18.72 +/- 0.31 0.000% * 0.2262% (0.18 10.00 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 781 (4.01, 2.20, 34.17 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 81.7: * O T HA VAL 70 - HB VAL 70 2.96 +/- 0.19 87.996% * 98.3567% (1.00 10.00 4.31 81.70) = 99.999% kept HA VAL 18 - QG GLN 17 5.17 +/- 0.70 4.713% * 0.0125% (0.13 1.00 0.02 51.13) = 0.001% HA1 GLY 16 - QG GLN 17 4.71 +/- 0.31 5.974% * 0.0036% (0.04 1.00 0.02 18.38) = 0.000% HA1 GLY 16 - HB VAL 70 7.65 +/- 1.62 1.000% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HA VAL 18 - HB VAL 70 8.50 +/- 0.68 0.190% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% T HA VAL 70 - QG GLN 17 11.08 +/- 1.15 0.043% * 0.1827% (0.19 10.00 0.02 0.02) = 0.000% HB2 SER 37 - HB VAL 70 11.15 +/- 0.61 0.033% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% HA GLN 116 - HB VAL 70 13.81 +/- 0.85 0.010% * 0.0984% (1.00 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HB VAL 70 13.47 +/- 0.39 0.010% * 0.0853% (0.87 1.00 0.02 0.02) = 0.000% T HB2 SER 82 - HB VAL 70 24.06 +/- 0.69 0.000% * 0.5966% (0.61 10.00 0.02 0.02) = 0.000% HA GLU- 29 - HB VAL 70 17.26 +/- 0.31 0.002% * 0.0714% (0.73 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QG GLN 17 14.95 +/- 1.91 0.008% * 0.0158% (0.16 1.00 0.02 0.02) = 0.000% T HA SER 48 - QG GLN 17 17.23 +/- 1.32 0.003% * 0.0456% (0.05 10.00 0.02 0.02) = 0.000% T HA SER 48 - HB VAL 70 23.17 +/- 0.66 0.000% * 0.2453% (0.25 10.00 0.02 0.02) = 0.000% HB2 SER 37 - QG GLN 17 14.42 +/- 1.91 0.011% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% T HB2 SER 82 - QG GLN 17 21.66 +/- 1.29 0.001% * 0.1108% (0.11 10.00 0.02 0.02) = 0.000% HA GLU- 29 - QG GLN 17 16.63 +/- 1.81 0.004% * 0.0133% (0.13 1.00 0.02 0.02) = 0.000% HA GLN 116 - QG GLN 17 16.97 +/- 1.01 0.003% * 0.0183% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 3.44 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 = 5.37, residual support = 81.7: * O T QG1 VAL 70 - HB VAL 70 2.13 +/- 0.01 98.725% * 99.3444% (1.00 10.00 5.37 81.70) = 99.999% kept HB3 LEU 63 - HB VAL 70 5.65 +/- 1.21 0.605% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HB VAL 70 7.21 +/- 1.36 0.151% * 0.0917% (0.92 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HB VAL 70 6.93 +/- 0.59 0.110% * 0.0917% (0.92 1.00 0.02 32.90) = 0.000% QG1 VAL 18 - QG GLN 17 5.67 +/- 0.50 0.322% * 0.0181% (0.18 1.00 0.02 51.13) = 0.000% T QG1 VAL 70 - QG GLN 17 9.60 +/- 1.08 0.017% * 0.1845% (0.19 10.00 0.02 0.02) = 0.000% QG1 VAL 18 - HB VAL 70 8.91 +/- 0.95 0.023% * 0.0974% (0.98 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QG GLN 17 9.19 +/- 1.63 0.030% * 0.0170% (0.17 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HB VAL 70 11.35 +/- 0.62 0.005% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - QG GLN 17 10.12 +/- 0.79 0.009% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QG GLN 17 12.33 +/- 1.01 0.003% * 0.0170% (0.17 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - QG GLN 17 19.39 +/- 0.69 0.000% * 0.0112% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 784 (0.19, 2.20, 34.17 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 4.31, residual support = 81.7: * O T QG2 VAL 70 - HB VAL 70 2.12 +/- 0.02 99.983% * 99.8146% (0.80 10.00 4.31 81.70) = 100.000% kept T QG2 VAL 70 - QG GLN 17 9.23 +/- 0.78 0.017% * 0.1854% (0.15 10.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 785 (4.01, 0.86, 24.07 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.93, residual support = 81.7: * O T HA VAL 70 - QG1 VAL 70 2.44 +/- 0.28 99.040% * 98.1637% (1.00 10.00 4.93 81.70) = 99.997% kept T HA VAL 18 - QG1 VAL 70 8.72 +/- 1.21 0.403% * 0.6743% (0.69 10.00 0.02 0.02) = 0.003% HA1 GLY 16 - QG1 VAL 70 7.48 +/- 1.51 0.491% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HB2 SER 37 - QG1 VAL 70 9.16 +/- 0.59 0.041% * 0.0478% (0.49 1.00 0.02 0.02) = 0.000% HA GLN 116 - QG1 VAL 70 11.56 +/- 0.60 0.010% * 0.0982% (1.00 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QG1 VAL 70 11.56 +/- 0.39 0.011% * 0.0852% (0.87 1.00 0.02 0.02) = 0.000% T HB2 SER 82 - QG1 VAL 70 21.01 +/- 0.76 0.000% * 0.5954% (0.61 10.00 0.02 0.02) = 0.000% HA GLU- 29 - QG1 VAL 70 15.07 +/- 0.34 0.002% * 0.0713% (0.73 1.00 0.02 0.02) = 0.000% T HA SER 48 - QG1 VAL 70 20.69 +/- 0.76 0.000% * 0.2448% (0.25 10.00 0.02 0.02) = 0.000% Distance limit 2.90 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 = 5.37, residual support = 81.7: * O T HB VAL 70 - QG1 VAL 70 2.13 +/- 0.01 99.929% * 98.7774% (1.00 10.00 5.37 81.70) = 100.000% kept T QG GLN 17 - QG1 VAL 70 9.60 +/- 1.08 0.017% * 0.9790% (0.99 10.00 0.02 0.02) = 0.000% HG2 GLU- 100 - QG1 VAL 70 8.80 +/- 1.19 0.030% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HB2 MET 96 - QG1 VAL 70 9.95 +/- 0.28 0.010% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - QG1 VAL 70 9.45 +/- 0.78 0.014% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - QG1 VAL 70 19.68 +/- 0.59 0.000% * 0.0934% (0.95 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - QG1 VAL 70 18.52 +/- 0.71 0.000% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 787 (0.86, 0.86, 24.07 ppm): 1 diagonal assignment: * QG1 VAL 70 - QG1 VAL 70 (1.00) kept Peak 788 (0.19, 0.86, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 4.93, residual support = 81.7: * O T QG2 VAL 70 - QG1 VAL 70 2.05 +/- 0.05 100.000% *100.0000% (0.80 10.00 4.93 81.70) = 100.000% kept Distance limit 2.50 A violated in 0 structures by 0.00 A, kept. Peak 789 (4.01, 0.19, 63.87 ppm): 9 chemical-shift based assignments, quality = 0.801, support = 4.0, residual support = 81.7: * O T HA VAL 70 - QG2 VAL 70 2.39 +/- 0.11 99.496% * 98.7631% (0.80 10.00 4.00 81.70) = 100.000% kept HA VAL 18 - QG2 VAL 70 7.26 +/- 0.67 0.162% * 0.0678% (0.55 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - QG2 VAL 70 7.82 +/- 1.49 0.278% * 0.0195% (0.16 1.00 0.02 0.02) = 0.000% HB2 SER 37 - QG2 VAL 70 9.09 +/- 0.48 0.036% * 0.0481% (0.39 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QG2 VAL 70 10.45 +/- 0.31 0.015% * 0.0857% (0.69 1.00 0.02 0.02) = 0.000% HA GLN 116 - QG2 VAL 70 11.46 +/- 0.56 0.009% * 0.0988% (0.80 1.00 0.02 0.02) = 0.000% T HB2 SER 82 - QG2 VAL 70 18.59 +/- 0.53 0.000% * 0.5990% (0.49 10.00 0.02 0.02) = 0.000% HA GLU- 29 - QG2 VAL 70 13.27 +/- 0.24 0.004% * 0.0717% (0.58 1.00 0.02 0.02) = 0.000% T HA SER 48 - QG2 VAL 70 18.72 +/- 0.31 0.000% * 0.2463% (0.20 10.00 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 790 (2.20, 0.19, 63.87 ppm): 7 chemical-shift based assignments, quality = 0.801, support = 4.31, residual support = 81.7: * O T HB VAL 70 - QG2 VAL 70 2.12 +/- 0.02 99.899% * 98.7774% (0.80 10.00 4.31 81.70) = 100.000% kept T QG GLN 17 - QG2 VAL 70 9.23 +/- 0.78 0.017% * 0.9790% (0.79 10.00 0.02 0.02) = 0.000% HB2 MET 96 - QG2 VAL 70 7.73 +/- 0.30 0.044% * 0.0755% (0.61 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - QG2 VAL 70 8.71 +/- 1.00 0.028% * 0.0305% (0.25 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - QG2 VAL 70 9.75 +/- 0.27 0.011% * 0.0195% (0.16 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - QG2 VAL 70 17.61 +/- 0.33 0.000% * 0.0934% (0.76 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - QG2 VAL 70 16.28 +/- 0.31 0.000% * 0.0246% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 791 (0.86, 0.19, 63.87 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 4.93, residual support = 81.7: * O T QG1 VAL 70 - QG2 VAL 70 2.05 +/- 0.05 97.917% * 99.6017% (0.80 10.00 4.93 81.70) = 99.998% kept HB3 LEU 63 - QG2 VAL 70 4.66 +/- 0.93 1.225% * 0.0564% (0.45 1.00 0.02 0.02) = 0.001% QD1 LEU 71 - QG2 VAL 70 4.97 +/- 0.38 0.579% * 0.0919% (0.74 1.00 0.02 32.90) = 0.001% QD1 LEU 123 - QG2 VAL 70 6.45 +/- 1.06 0.181% * 0.0919% (0.74 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - QG2 VAL 70 7.28 +/- 0.98 0.068% * 0.0976% (0.78 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - QG2 VAL 70 7.97 +/- 0.52 0.030% * 0.0604% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.65 A violated in 0 structures by 0.00 A, kept. Peak 792 (0.19, 0.19, 63.87 ppm): 1 diagonal assignment: * QG2 VAL 70 - QG2 VAL 70 (0.64) kept Peak 793 (4.65, 4.65, 54.05 ppm): 1 diagonal assignment: * HA LEU 71 - HA LEU 71 (1.00) kept Peak 794 (1.80, 4.65, 54.05 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 137.7: * O T HB2 LEU 71 - HA LEU 71 2.99 +/- 0.02 99.459% * 99.5520% (1.00 10.00 5.31 137.65) = 100.000% kept HB3 GLN 17 - HA LEU 71 9.59 +/- 1.22 0.143% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% HB VAL 41 - HA LEU 71 8.28 +/- 0.51 0.246% * 0.0340% (0.34 1.00 0.02 4.00) = 0.000% QB LYS+ 66 - HA LEU 71 9.97 +/- 0.96 0.090% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HA LEU 71 10.90 +/- 0.40 0.044% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HA LEU 71 14.65 +/- 0.97 0.008% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA LEU 71 14.25 +/- 0.60 0.009% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA LEU 71 19.75 +/- 0.66 0.001% * 0.0797% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 795 (1.20, 4.65, 54.05 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 137.7: * O T HB3 LEU 71 - HA LEU 71 2.61 +/- 0.07 99.993% * 99.6783% (1.00 10.00 4.31 137.65) = 100.000% kept QG2 THR 94 - HA LEU 71 13.34 +/- 0.21 0.006% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HA LEU 71 22.11 +/- 0.97 0.000% * 0.0988% (0.99 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HA LEU 71 19.34 +/- 0.80 0.001% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 112 - HA LEU 71 21.97 +/- 0.88 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HA LEU 71 23.15 +/- 0.49 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 796 (0.86, 4.65, 54.05 ppm): 6 chemical-shift based assignments, quality = 0.999, support = 3.99, residual support = 135.9: * T QD1 LEU 71 - HA LEU 71 3.39 +/- 0.45 90.394% * 82.1281% (1.00 10.00 3.97 137.65) = 98.316% kept QG1 VAL 70 - HA LEU 71 5.51 +/- 0.37 7.209% * 17.6246% (0.92 1.00 4.65 32.90) = 1.683% kept QG1 VAL 18 - HA LEU 71 7.32 +/- 0.91 1.540% * 0.0686% (0.84 1.00 0.02 0.02) = 0.001% HB3 LEU 63 - HA LEU 71 8.58 +/- 1.58 0.720% * 0.0280% (0.34 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HA LEU 71 11.39 +/- 1.38 0.116% * 0.0821% (1.00 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HA LEU 71 14.13 +/- 0.44 0.021% * 0.0686% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 797 (0.96, 4.65, 54.05 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 137.7: * T QD2 LEU 71 - HA LEU 71 1.97 +/- 0.14 99.134% * 99.6055% (1.00 10.00 5.00 137.65) = 100.000% kept QD1 LEU 67 - HA LEU 71 6.21 +/- 1.67 0.814% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HA LEU 71 7.41 +/- 0.55 0.046% * 0.0409% (0.41 1.00 0.02 0.12) = 0.000% QG2 ILE 119 - HA LEU 71 12.20 +/- 1.00 0.002% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HA LEU 71 13.33 +/- 0.47 0.001% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA LEU 71 12.70 +/- 0.63 0.001% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HA LEU 71 13.21 +/- 0.41 0.001% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 798 (4.65, 1.80, 44.15 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 137.7: * O T HA LEU 71 - HB2 LEU 71 2.99 +/- 0.02 99.242% * 99.9402% (1.00 10.00 5.31 137.65) = 100.000% kept HA VAL 43 - HB2 LEU 71 6.83 +/- 0.29 0.729% * 0.0223% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 20 - HB2 LEU 71 11.63 +/- 0.38 0.029% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 799 (1.80, 1.80, 44.15 ppm): 1 diagonal assignment: * HB2 LEU 71 - HB2 LEU 71 (1.00) kept Peak 800 (1.20, 1.80, 44.15 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 137.7: * O T HB3 LEU 71 - HB2 LEU 71 1.75 +/- 0.00 99.999% * 99.6783% (1.00 10.00 4.97 137.65) = 100.000% kept QG2 THR 94 - HB2 LEU 71 12.09 +/- 0.24 0.001% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HB2 LEU 71 17.53 +/- 0.86 0.000% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HB2 LEU 71 22.72 +/- 0.89 0.000% * 0.0988% (0.99 1.00 0.02 0.02) = 0.000% HB3 LYS+ 112 - HB2 LEU 71 22.32 +/- 0.76 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB2 LEU 71 22.62 +/- 0.42 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.66 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 = 4.91, residual support = 137.7: * O T QD1 LEU 71 - HB2 LEU 71 2.26 +/- 0.16 99.596% * 99.6081% (1.00 10.00 4.91 137.65) = 100.000% kept QG1 VAL 70 - HB2 LEU 71 6.10 +/- 0.22 0.299% * 0.0919% (0.92 1.00 0.02 32.90) = 0.000% QG1 VAL 18 - HB2 LEU 71 8.32 +/- 1.08 0.067% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HB2 LEU 71 9.44 +/- 1.40 0.028% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HB2 LEU 71 12.02 +/- 1.31 0.006% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HB2 LEU 71 12.54 +/- 0.43 0.004% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 802 (0.96, 1.80, 44.15 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 137.7: * O T QD2 LEU 71 - HB2 LEU 71 3.20 +/- 0.02 96.149% * 99.6055% (1.00 10.00 5.44 137.65) = 99.998% kept QD2 LEU 40 - HB2 LEU 71 6.16 +/- 0.70 2.815% * 0.0409% (0.41 1.00 0.02 0.12) = 0.001% QD1 LEU 67 - HB2 LEU 71 7.49 +/- 1.09 0.884% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HB2 LEU 71 11.15 +/- 0.55 0.056% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HB2 LEU 71 11.30 +/- 0.48 0.051% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HB2 LEU 71 12.87 +/- 0.83 0.025% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB2 LEU 71 13.22 +/- 0.58 0.020% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 803 (4.65, 1.20, 44.15 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 137.7: * O T HA LEU 71 - HB3 LEU 71 2.61 +/- 0.07 99.875% * 99.9402% (1.00 10.00 4.31 137.65) = 100.000% kept HA VAL 43 - HB3 LEU 71 8.20 +/- 0.67 0.115% * 0.0223% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 20 - HB3 LEU 71 12.24 +/- 0.86 0.010% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 804 (1.80, 1.20, 44.15 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 137.7: * O T HB2 LEU 71 - HB3 LEU 71 1.75 +/- 0.00 99.942% * 99.3538% (1.00 10.00 4.97 137.65) = 100.000% kept HB VAL 41 - HB3 LEU 71 6.45 +/- 0.63 0.053% * 0.0339% (0.34 1.00 0.02 4.00) = 0.000% T HG12 ILE 103 - HB3 LEU 71 12.71 +/- 0.68 0.001% * 0.2212% (0.22 10.00 0.02 0.02) = 0.000% HB3 GLN 17 - HB3 LEU 71 11.90 +/- 1.40 0.001% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HB3 LEU 71 11.48 +/- 0.82 0.001% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HB3 LEU 71 13.04 +/- 1.02 0.001% * 0.0959% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HB3 LEU 71 12.92 +/- 0.34 0.001% * 0.0991% (1.00 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HB3 LEU 71 20.63 +/- 0.67 0.000% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.00 A, kept. Peak 805 (1.20, 1.20, 44.15 ppm): 1 diagonal assignment: * HB3 LEU 71 - HB3 LEU 71 (1.00) kept Peak 806 (0.86, 1.20, 44.15 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.66, residual support = 137.7: * O T QD1 LEU 71 - HB3 LEU 71 2.77 +/- 0.41 98.219% * 99.6081% (1.00 10.00 3.66 137.65) = 99.998% kept QG1 VAL 70 - HB3 LEU 71 5.93 +/- 0.47 1.519% * 0.0919% (0.92 1.00 0.02 32.90) = 0.001% QG1 VAL 18 - HB3 LEU 71 8.80 +/- 1.08 0.156% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HB3 LEU 71 10.06 +/- 1.43 0.072% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HB3 LEU 71 12.18 +/- 1.34 0.023% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HB3 LEU 71 13.26 +/- 0.65 0.011% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 807 (0.96, 1.20, 44.15 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 137.7: * O T QD2 LEU 71 - HB3 LEU 71 2.44 +/- 0.15 99.321% * 99.6055% (1.00 10.00 4.44 137.65) = 100.000% kept QD2 LEU 40 - HB3 LEU 71 6.50 +/- 0.77 0.413% * 0.0409% (0.41 1.00 0.02 0.12) = 0.000% QD1 LEU 67 - HB3 LEU 71 7.42 +/- 1.34 0.245% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HB3 LEU 71 12.17 +/- 0.53 0.007% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HB3 LEU 71 12.26 +/- 0.51 0.007% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HB3 LEU 71 13.23 +/- 0.92 0.004% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB3 LEU 71 14.06 +/- 0.77 0.003% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 808 (4.65, 0.86, 26.50 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 137.7: * T HA LEU 71 - QD1 LEU 71 3.39 +/- 0.45 96.456% * 99.9402% (1.00 10.00 3.97 137.65) = 99.999% kept HA VAL 43 - QD1 LEU 71 6.30 +/- 1.09 3.241% * 0.0223% (0.22 1.00 0.02 0.02) = 0.001% HA ALA 20 - QD1 LEU 71 9.14 +/- 1.40 0.303% * 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 = 4.91, residual support = 137.7: * O T HB2 LEU 71 - QD1 LEU 71 2.26 +/- 0.16 98.511% * 99.5520% (1.00 10.00 4.91 137.65) = 99.999% kept HB VAL 41 - QD1 LEU 71 5.59 +/- 0.89 1.428% * 0.0340% (0.34 1.00 0.02 4.00) = 0.000% HB3 GLN 17 - QD1 LEU 71 10.01 +/- 1.50 0.028% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QD1 LEU 71 11.39 +/- 1.12 0.008% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - QD1 LEU 71 11.61 +/- 0.80 0.006% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QD1 LEU 71 10.82 +/- 0.78 0.010% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD1 LEU 71 10.75 +/- 0.66 0.010% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QD1 LEU 71 17.11 +/- 1.17 0.001% * 0.0797% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.46 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 = 3.66, residual support = 137.7: * O T HB3 LEU 71 - QD1 LEU 71 2.77 +/- 0.41 99.941% * 99.6783% (1.00 10.00 3.66 137.65) = 100.000% kept QG2 THR 94 - QD1 LEU 71 10.91 +/- 0.80 0.048% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD1 LEU 71 14.98 +/- 1.41 0.008% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD1 LEU 71 20.30 +/- 1.25 0.001% * 0.0988% (0.99 1.00 0.02 0.02) = 0.000% HB3 LYS+ 112 - QD1 LEU 71 20.08 +/- 1.09 0.001% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - QD1 LEU 71 20.22 +/- 0.99 0.001% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.07 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 = 4.1, residual support = 137.7: * O T QD2 LEU 71 - QD1 LEU 71 2.05 +/- 0.05 99.747% * 99.6055% (1.00 10.00 4.10 137.65) = 100.000% kept QD2 LEU 40 - QD1 LEU 71 6.61 +/- 0.73 0.121% * 0.0409% (0.41 1.00 0.02 0.12) = 0.000% QD1 LEU 67 - QD1 LEU 71 7.33 +/- 1.33 0.110% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - QD1 LEU 71 10.13 +/- 0.64 0.008% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - QD1 LEU 71 11.07 +/- 1.57 0.006% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - QD1 LEU 71 10.58 +/- 0.47 0.006% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - QD1 LEU 71 12.14 +/- 0.87 0.003% * 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 = 137.7: * T HA LEU 71 - QD2 LEU 71 1.97 +/- 0.14 99.962% * 99.9402% (1.00 10.00 5.00 137.65) = 100.000% kept HA VAL 43 - QD2 LEU 71 7.80 +/- 0.52 0.028% * 0.0223% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 20 - QD2 LEU 71 9.20 +/- 0.62 0.010% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 814 (1.80, 0.96, 23.45 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 137.7: * O T HB2 LEU 71 - QD2 LEU 71 3.20 +/- 0.02 98.368% * 99.3538% (1.00 10.00 5.44 137.65) = 99.999% kept HB3 GLN 17 - QD2 LEU 71 8.35 +/- 1.32 0.612% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% HB VAL 41 - QD2 LEU 71 7.46 +/- 0.63 0.754% * 0.0339% (0.34 1.00 0.02 4.00) = 0.000% QB LYS+ 65 - QD2 LEU 71 10.49 +/- 0.40 0.081% * 0.0991% (1.00 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QD2 LEU 71 9.95 +/- 0.83 0.129% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% T HG12 ILE 103 - QD2 LEU 71 12.69 +/- 0.57 0.026% * 0.2212% (0.22 10.00 0.02 0.02) = 0.000% QB LYS+ 102 - QD2 LEU 71 12.82 +/- 0.92 0.026% * 0.0959% (0.97 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QD2 LEU 71 17.90 +/- 0.72 0.003% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 815 (1.20, 0.96, 23.45 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 137.7: * O T HB3 LEU 71 - QD2 LEU 71 2.44 +/- 0.15 99.990% * 99.2790% (1.00 10.00 4.44 137.65) = 100.000% kept QG2 THR 94 - QD2 LEU 71 12.15 +/- 0.40 0.008% * 0.0721% (0.73 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD2 LEU 71 21.04 +/- 0.46 0.000% * 0.4451% (0.45 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD2 LEU 71 16.75 +/- 0.92 0.001% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD2 LEU 71 20.31 +/- 0.82 0.000% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HB3 LYS+ 112 - QD2 LEU 71 20.25 +/- 0.70 0.000% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 2.56 A violated in 0 structures by 0.02 A, kept. Peak 816 (0.86, 0.96, 23.45 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.1, residual support = 137.7: * O T QD1 LEU 71 - QD2 LEU 71 2.05 +/- 0.05 99.692% * 99.6081% (1.00 10.00 4.10 137.65) = 100.000% kept QG1 VAL 70 - QD2 LEU 71 5.95 +/- 0.32 0.177% * 0.0919% (0.92 1.00 0.02 32.90) = 0.000% QG1 VAL 18 - QD2 LEU 71 6.73 +/- 0.77 0.108% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - QD2 LEU 71 9.13 +/- 1.25 0.017% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD2 LEU 71 11.08 +/- 1.14 0.005% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - QD2 LEU 71 13.23 +/- 0.37 0.001% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 817 (0.96, 0.96, 23.45 ppm): 1 diagonal assignment: * QD2 LEU 71 - QD2 LEU 71 (1.00) kept Peak 818 (5.27, 5.27, 56.60 ppm): 1 diagonal assignment: * HA PHE 72 - HA PHE 72 (0.58) kept Peak 819 (2.83, 5.27, 56.60 ppm): 3 chemical-shift based assignments, quality = 0.638, support = 4.07, residual support = 86.6: * O T HB2 PHE 72 - HA PHE 72 2.97 +/- 0.18 98.291% * 99.8683% (0.64 10.00 4.07 86.61) = 99.999% kept HA ALA 64 - HA PHE 72 5.90 +/- 0.25 1.678% * 0.0868% (0.55 1.00 0.02 42.25) = 0.001% HB3 ASN 69 - HA PHE 72 11.52 +/- 0.35 0.031% * 0.0449% (0.29 1.00 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 820 (2.28, 5.27, 56.60 ppm): 8 chemical-shift based assignments, quality = 0.663, support = 4.61, residual support = 86.6: * O T HB3 PHE 72 - HA PHE 72 2.69 +/- 0.22 98.534% * 99.4196% (0.66 10.00 4.61 86.61) = 99.998% kept HB2 ASP- 44 - HA PHE 72 5.68 +/- 0.31 1.300% * 0.1084% (0.72 1.00 0.02 0.02) = 0.001% QG GLU- 15 - HA PHE 72 9.36 +/- 1.54 0.107% * 0.1136% (0.76 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HA PHE 72 11.48 +/- 1.20 0.028% * 0.1058% (0.71 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA PHE 72 11.51 +/- 1.03 0.022% * 0.0514% (0.34 1.00 0.02 0.02) = 0.000% QB MET 11 - HA PHE 72 19.37 +/- 2.48 0.001% * 0.0918% (0.61 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA PHE 72 13.63 +/- 0.64 0.007% * 0.0177% (0.12 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA PHE 72 18.57 +/- 0.82 0.001% * 0.0918% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 821 (5.27, 2.83, 40.30 ppm): 1 chemical-shift based assignment, quality = 0.638, support = 4.07, residual support = 86.6: * O T HA PHE 72 - HB2 PHE 72 2.97 +/- 0.18 100.000% *100.0000% (0.64 10.00 4.07 86.61) = 100.000% kept Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 822 (2.83, 2.83, 40.30 ppm): 1 diagonal assignment: * HB2 PHE 72 - HB2 PHE 72 (0.70) kept Peak 823 (2.28, 2.83, 40.30 ppm): 8 chemical-shift based assignments, quality = 0.725, support = 4.23, residual support = 86.6: * O T HB3 PHE 72 - HB2 PHE 72 1.75 +/- 0.00 99.927% * 99.4196% (0.72 10.00 4.23 86.61) = 100.000% kept HB2 ASP- 44 - HB2 PHE 72 6.83 +/- 0.72 0.039% * 0.1084% (0.79 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HB2 PHE 72 7.81 +/- 1.45 0.028% * 0.1136% (0.83 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HB2 PHE 72 9.79 +/- 1.02 0.004% * 0.1058% (0.77 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 PHE 72 11.67 +/- 1.42 0.002% * 0.0514% (0.37 1.00 0.02 0.02) = 0.000% QB MET 11 - HB2 PHE 72 17.58 +/- 2.46 0.000% * 0.0918% (0.67 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 PHE 72 14.67 +/- 0.72 0.000% * 0.0177% (0.13 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB2 PHE 72 20.11 +/- 0.95 0.000% * 0.0918% (0.67 1.00 0.02 0.02) = 0.000% Distance limit 2.60 A violated in 0 structures by 0.00 A, kept. Peak 824 (5.27, 2.28, 40.30 ppm): 1 chemical-shift based assignment, quality = 0.663, support = 4.61, residual support = 86.6: * O T HA PHE 72 - HB3 PHE 72 2.69 +/- 0.22 100.000% *100.0000% (0.66 10.00 4.61 86.61) = 100.000% kept Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 825 (2.83, 2.28, 40.30 ppm): 3 chemical-shift based assignments, quality = 0.725, support = 4.23, residual support = 86.6: * O T HB2 PHE 72 - HB3 PHE 72 1.75 +/- 0.00 99.515% * 99.8683% (0.72 10.00 4.23 86.61) = 100.000% kept HA ALA 64 - HB3 PHE 72 4.43 +/- 0.44 0.484% * 0.0868% (0.63 1.00 0.02 42.25) = 0.000% HB3 ASN 69 - HB3 PHE 72 11.64 +/- 0.67 0.001% * 0.0449% (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 826 (2.28, 2.28, 40.30 ppm): 1 diagonal assignment: * HB3 PHE 72 - HB3 PHE 72 (0.75) kept Peak 827 (5.57, 5.57, 52.40 ppm): 1 diagonal assignment: * HA LEU 73 - HA LEU 73 (1.00) kept Peak 828 (1.70, 5.57, 52.40 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 166.9: * O T HB2 LEU 73 - HA LEU 73 2.95 +/- 0.08 99.951% * 99.4108% (1.00 10.00 5.00 166.89) = 100.000% kept QG1 ILE 56 - HA LEU 73 12.29 +/- 0.67 0.021% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HA LEU 73 15.15 +/- 1.11 0.006% * 0.0940% (0.95 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HA LEU 73 15.26 +/- 0.86 0.006% * 0.0918% (0.92 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LEU 73 15.30 +/- 0.73 0.005% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HA LEU 73 17.18 +/- 0.37 0.003% * 0.0959% (0.97 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA LEU 73 18.79 +/- 1.24 0.002% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HA LEU 73 16.08 +/- 0.77 0.004% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HA LEU 73 18.71 +/- 0.71 0.002% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HA LEU 73 22.48 +/- 0.44 0.001% * 0.0892% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 829 (1.38, 5.57, 52.40 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 166.9: * O T HB3 LEU 73 - HA LEU 73 2.28 +/- 0.04 98.266% * 99.1728% (1.00 10.00 5.00 166.89) = 100.000% kept HB3 LYS+ 74 - HA LEU 73 4.63 +/- 0.28 1.563% * 0.0174% (0.18 1.00 0.02 40.21) = 0.000% HB VAL 42 - HA LEU 73 7.00 +/- 0.46 0.132% * 0.0983% (0.99 1.00 0.02 2.31) = 0.000% HG3 LYS+ 33 - HA LEU 73 10.43 +/- 0.74 0.012% * 0.0957% (0.97 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA LEU 73 12.36 +/- 1.32 0.005% * 0.0983% (0.99 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA LEU 73 11.67 +/- 0.49 0.006% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA LEU 73 11.38 +/- 0.70 0.007% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LEU 73 12.71 +/- 0.48 0.003% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA LEU 73 13.39 +/- 0.75 0.003% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA LEU 73 15.10 +/- 1.25 0.001% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA LEU 73 15.89 +/- 0.74 0.001% * 0.0915% (0.92 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA LEU 73 20.48 +/- 0.96 0.000% * 0.0990% (1.00 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA LEU 73 20.80 +/- 0.71 0.000% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA LEU 73 17.92 +/- 2.40 0.001% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA LEU 73 17.64 +/- 0.93 0.000% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 830 (0.58, 5.57, 52.40 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 166.9: * T QD1 LEU 73 - HA LEU 73 3.92 +/- 0.09 96.672% * 98.2281% (1.00 10.00 5.00 166.89) = 99.986% kept T QD1 LEU 63 - HA LEU 73 8.28 +/- 0.61 1.222% * 0.9823% (1.00 10.00 0.02 0.02) = 0.013% QD2 LEU 80 - HA LEU 73 8.65 +/- 0.72 0.963% * 0.0787% (0.80 1.00 0.02 0.02) = 0.001% T QD1 LEU 104 - HA LEU 73 14.03 +/- 0.45 0.048% * 0.5561% (0.57 10.00 0.02 0.02) = 0.000% QD2 LEU 63 - HA LEU 73 9.72 +/- 0.63 0.457% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HA LEU 73 9.25 +/- 0.44 0.585% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HA LEU 73 13.89 +/- 0.98 0.055% * 0.0820% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.12 A, kept. Peak 831 (0.78, 5.57, 52.40 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 166.9: * T QD2 LEU 73 - HA LEU 73 2.35 +/- 0.48 99.581% * 99.4036% (1.00 10.00 6.21 166.89) = 100.000% kept QG1 VAL 43 - HA LEU 73 6.87 +/- 0.44 0.309% * 0.0276% (0.28 1.00 0.02 7.61) = 0.000% HG LEU 31 - HA LEU 73 8.65 +/- 0.36 0.073% * 0.0959% (0.97 1.00 0.02 3.27) = 0.000% QG1 VAL 41 - HA LEU 73 9.96 +/- 0.31 0.029% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HA LEU 73 12.56 +/- 0.57 0.007% * 0.0891% (0.90 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - HA LEU 73 18.14 +/- 0.87 0.001% * 0.3391% (0.34 10.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.09 A, kept. Peak 832 (5.57, 1.70, 46.21 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 5.0, residual support = 166.9: * O T HA LEU 73 - HB2 LEU 73 2.95 +/- 0.08 100.000% *100.0000% (1.00 10.00 5.00 166.89) = 100.000% kept Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 833 (1.70, 1.70, 46.21 ppm): 1 diagonal assignment: * HB2 LEU 73 - HB2 LEU 73 (1.00) kept Peak 834 (1.38, 1.70, 46.21 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 166.9: * O T HB3 LEU 73 - HB2 LEU 73 1.75 +/- 0.00 99.869% * 95.5463% (1.00 10.00 5.00 166.89) = 100.000% kept HB VAL 42 - HB2 LEU 73 6.73 +/- 0.67 0.039% * 0.0947% (0.99 1.00 0.02 2.31) = 0.000% T HG3 LYS+ 33 - HB2 LEU 73 9.93 +/- 0.87 0.004% * 0.9221% (0.97 10.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HB2 LEU 73 5.84 +/- 0.31 0.077% * 0.0167% (0.18 1.00 0.02 40.21) = 0.000% T HG3 LYS+ 106 - HB2 LEU 73 14.25 +/- 0.81 0.000% * 0.8820% (0.92 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HB2 LEU 73 14.80 +/- 1.12 0.000% * 0.9470% (0.99 10.00 0.02 0.02) = 0.000% T HB3 PRO 93 - HB2 LEU 73 13.17 +/- 0.67 0.001% * 0.3586% (0.38 10.00 0.02 0.02) = 0.000% QB LEU 98 - HB2 LEU 73 9.98 +/- 0.68 0.003% * 0.0359% (0.38 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB2 LEU 73 9.44 +/- 0.83 0.005% * 0.0238% (0.25 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HB2 LEU 73 18.55 +/- 1.13 0.000% * 0.9533% (1.00 10.00 0.02 0.02) = 0.000% QB ALA 84 - HB2 LEU 73 11.11 +/- 0.42 0.002% * 0.0326% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 12 - HB2 LEU 73 16.87 +/- 1.38 0.000% * 0.0618% (0.65 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HB2 LEU 73 21.26 +/- 0.56 0.000% * 0.0937% (0.98 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HB2 LEU 73 17.50 +/- 2.71 0.000% * 0.0147% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB2 LEU 73 18.08 +/- 0.86 0.000% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 835 (0.58, 1.70, 46.21 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 166.9: * O T QD1 LEU 73 - HB2 LEU 73 2.38 +/- 0.11 99.614% * 98.2281% (1.00 10.00 5.00 166.89) = 99.999% kept T QD1 LEU 63 - HB2 LEU 73 8.69 +/- 0.56 0.047% * 0.9823% (1.00 10.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LEU 73 7.18 +/- 0.74 0.168% * 0.0787% (0.80 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 LEU 73 7.16 +/- 0.33 0.148% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HB2 LEU 73 13.29 +/- 0.57 0.004% * 0.5561% (0.57 10.00 0.02 0.02) = 0.000% QD2 LEU 63 - HB2 LEU 73 10.27 +/- 0.68 0.017% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 LEU 73 14.43 +/- 0.84 0.002% * 0.0820% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 836 (0.78, 1.70, 46.21 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 166.9: * O T QD2 LEU 73 - HB2 LEU 73 3.07 +/- 0.28 87.957% * 98.6124% (1.00 10.00 6.21 166.89) = 99.995% kept QG1 VAL 43 - HB2 LEU 73 4.80 +/- 0.59 10.063% * 0.0274% (0.28 1.00 0.02 7.61) = 0.003% HG LEU 31 - HB2 LEU 73 6.16 +/- 0.45 1.750% * 0.0952% (0.97 1.00 0.02 3.27) = 0.002% T QD1 ILE 56 - HB2 LEU 73 12.88 +/- 0.51 0.019% * 0.8844% (0.90 10.00 0.02 0.02) = 0.000% QG1 VAL 41 - HB2 LEU 73 8.70 +/- 0.54 0.209% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - HB2 LEU 73 17.54 +/- 1.09 0.003% * 0.3364% (0.34 10.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.02 A, kept. Peak 837 (5.57, 1.38, 46.21 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 5.0, residual support = 166.9: * O T HA LEU 73 - HB3 LEU 73 2.28 +/- 0.04 100.000% *100.0000% (1.00 10.00 5.00 166.89) = 100.000% kept Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 838 (1.70, 1.38, 46.21 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 166.9: * O T HB2 LEU 73 - HB3 LEU 73 1.75 +/- 0.00 99.998% * 98.2609% (1.00 10.00 5.00 166.89) = 100.000% kept T QD LYS+ 102 - HB3 LEU 73 18.05 +/- 0.68 0.000% * 0.4040% (0.41 10.00 0.02 0.02) = 0.000% QD LYS+ 106 - HB3 LEU 73 15.05 +/- 1.25 0.000% * 0.0930% (0.95 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HB3 LEU 73 15.39 +/- 0.89 0.000% * 0.0907% (0.92 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - HB3 LEU 73 13.44 +/- 0.62 0.001% * 0.0303% (0.31 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HB3 LEU 73 23.51 +/- 0.41 0.000% * 0.8812% (0.90 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HB3 LEU 73 16.16 +/- 0.67 0.000% * 0.0596% (0.61 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HB3 LEU 73 17.49 +/- 0.49 0.000% * 0.0948% (0.97 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HB3 LEU 73 16.03 +/- 0.77 0.000% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HB3 LEU 73 20.16 +/- 1.18 0.000% * 0.0636% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.00 A, kept. Peak 839 (1.38, 1.38, 46.21 ppm): 1 diagonal assignment: * HB3 LEU 73 - HB3 LEU 73 (1.00) kept Peak 840 (0.58, 1.38, 46.21 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.99, residual support = 166.9: * O T QD1 LEU 73 - HB3 LEU 73 2.31 +/- 0.12 99.754% * 97.5376% (1.00 10.00 4.99 166.89) = 99.999% kept T QD2 LEU 80 - HB3 LEU 73 7.23 +/- 0.77 0.132% * 0.7810% (0.80 10.00 0.02 0.02) = 0.001% T QD1 LEU 63 - HB3 LEU 73 9.49 +/- 0.59 0.024% * 0.9754% (1.00 10.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB3 LEU 73 7.75 +/- 0.54 0.075% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HB3 LEU 73 14.22 +/- 0.53 0.002% * 0.5522% (0.57 10.00 0.02 0.02) = 0.000% QD2 LEU 63 - HB3 LEU 73 10.95 +/- 0.71 0.011% * 0.0552% (0.57 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 LEU 73 15.23 +/- 0.90 0.001% * 0.0815% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 841 (0.78, 1.38, 46.21 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 166.9: * O T QD2 LEU 73 - HB3 LEU 73 2.60 +/- 0.30 98.583% * 99.1570% (1.00 10.00 6.21 166.89) = 99.997% kept T QG1 VAL 43 - HB3 LEU 73 6.06 +/- 0.60 0.964% * 0.2757% (0.28 10.00 0.02 7.61) = 0.003% HG LEU 31 - HB3 LEU 73 6.70 +/- 0.38 0.392% * 0.0957% (0.97 1.00 0.02 3.27) = 0.000% QG1 VAL 41 - HB3 LEU 73 9.35 +/- 0.43 0.055% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HB3 LEU 73 13.73 +/- 0.53 0.005% * 0.0889% (0.90 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - HB3 LEU 73 18.84 +/- 0.97 0.001% * 0.3382% (0.34 10.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.01 A, kept. Peak 842 (5.57, 0.58, 26.34 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 166.9: * T HA LEU 73 - QD1 LEU 73 3.92 +/- 0.09 98.705% * 98.7705% (1.00 10.00 5.00 166.89) = 99.987% kept T HA LEU 73 - QD1 LEU 63 8.28 +/- 0.61 1.247% * 0.9877% (1.00 10.00 0.02 0.02) = 0.013% T HA LEU 73 - QD1 LEU 104 14.03 +/- 0.45 0.049% * 0.2418% (0.24 10.00 0.02 0.02) = 0.000% Distance limit 4.78 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 = 0.914, support = 4.68, residual support = 152.5: * O T HB2 LEU 73 - QD1 LEU 73 2.38 +/- 0.11 22.489% * 91.5510% (1.00 10.00 5.00 166.89) = 90.294% kept T HB3 LYS+ 99 - QD1 LEU 104 2.25 +/- 0.26 32.768% * 4.3260% (0.05 10.00 1.73 18.75) = 6.217% kept QD LYS+ 99 - QD1 LEU 104 2.26 +/- 0.65 44.413% * 1.7910% (0.23 1.00 1.73 18.75) = 3.488% kept T HB2 LEU 73 - QD1 LEU 63 8.69 +/- 0.56 0.010% * 0.9155% (1.00 10.00 0.02 0.02) = 0.000% QG1 ILE 56 - QD1 LEU 63 5.41 +/- 0.50 0.188% * 0.0283% (0.31 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - QD1 LEU 63 8.67 +/- 0.39 0.010% * 0.0866% (0.95 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QD1 LEU 63 8.88 +/- 0.72 0.010% * 0.0592% (0.65 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QD1 LEU 104 6.90 +/- 0.91 0.060% * 0.0092% (0.10 1.00 0.02 0.28) = 0.000% QD LYS+ 99 - QD1 LEU 63 9.74 +/- 0.74 0.006% * 0.0845% (0.92 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - QD1 LEU 104 8.18 +/- 0.37 0.014% * 0.0212% (0.23 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - QD1 LEU 73 11.56 +/- 0.86 0.003% * 0.0845% (0.92 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QD1 LEU 63 10.28 +/- 0.73 0.004% * 0.0555% (0.61 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - QD1 LEU 73 12.01 +/- 1.29 0.002% * 0.0866% (0.95 1.00 0.02 0.02) = 0.000% T HB2 LEU 73 - QD1 LEU 104 13.29 +/- 0.57 0.001% * 0.2241% (0.24 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - QD1 LEU 104 8.83 +/- 0.72 0.010% * 0.0145% (0.16 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD1 LEU 63 11.83 +/- 0.62 0.002% * 0.0821% (0.90 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QD1 LEU 63 12.07 +/- 0.72 0.001% * 0.0884% (0.97 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD1 LEU 63 10.35 +/- 0.82 0.004% * 0.0204% (0.22 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - QD1 LEU 73 12.28 +/- 0.55 0.001% * 0.0283% (0.31 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD1 LEU 73 11.85 +/- 0.68 0.001% * 0.0204% (0.22 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QD1 LEU 63 13.54 +/- 0.81 0.001% * 0.0376% (0.41 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QD1 LEU 73 13.42 +/- 0.54 0.001% * 0.0376% (0.41 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QD1 LEU 73 15.60 +/- 0.73 0.000% * 0.0884% (0.97 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QD1 LEU 73 14.93 +/- 0.69 0.000% * 0.0555% (0.61 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QD1 LEU 73 16.71 +/- 0.89 0.000% * 0.0592% (0.65 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - QD1 LEU 104 13.01 +/- 0.64 0.001% * 0.0069% (0.08 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD1 LEU 73 20.35 +/- 0.62 0.000% * 0.0821% (0.90 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD1 LEU 104 16.90 +/- 0.43 0.000% * 0.0201% (0.22 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QD1 LEU 104 18.49 +/- 0.70 0.000% * 0.0216% (0.24 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QD1 LEU 104 18.39 +/- 0.62 0.000% * 0.0136% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 844 (1.38, 0.58, 26.34 ppm): 45 chemical-shift based assignments, quality = 1.0, support = 4.99, residual support = 166.9: * O T HB3 LEU 73 - QD1 LEU 73 2.31 +/- 0.12 95.158% * 96.9771% (1.00 10.00 4.99 166.89) = 99.997% kept HB VAL 42 - QD1 LEU 63 5.07 +/- 0.62 1.241% * 0.0961% (0.99 1.00 0.02 0.02) = 0.001% HG3 LYS+ 33 - QD1 LEU 73 5.94 +/- 0.84 0.473% * 0.0936% (0.97 1.00 0.02 0.02) = 0.000% HB VAL 42 - QD1 LEU 73 5.96 +/- 0.54 0.447% * 0.0961% (0.99 1.00 0.02 2.31) = 0.000% T HB3 LEU 73 - QD1 LEU 63 9.49 +/- 0.59 0.023% * 0.9698% (1.00 10.00 0.02 0.02) = 0.000% QB LEU 98 - QD1 LEU 104 5.53 +/- 0.46 0.760% * 0.0089% (0.09 1.00 0.02 6.74) = 0.000% HG3 LYS+ 102 - QD1 LEU 104 7.23 +/- 1.13 0.192% * 0.0237% (0.24 1.00 0.02 0.28) = 0.000% HG3 LYS+ 106 - QD1 LEU 63 8.65 +/- 0.49 0.038% * 0.0895% (0.92 1.00 0.02 0.02) = 0.000% QB LEU 98 - QD1 LEU 73 7.62 +/- 0.73 0.093% * 0.0364% (0.38 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD1 LEU 63 8.76 +/- 0.52 0.035% * 0.0961% (0.99 1.00 0.02 1.67) = 0.000% HG LEU 98 - QD1 LEU 73 7.50 +/- 0.79 0.122% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD1 LEU 63 7.43 +/- 1.55 0.189% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 LEU 73 6.84 +/- 0.18 0.154% * 0.0170% (0.18 1.00 0.02 40.21) = 0.000% HB3 PRO 93 - QD1 LEU 63 8.15 +/- 0.68 0.059% * 0.0364% (0.38 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 104 7.68 +/- 0.33 0.079% * 0.0219% (0.23 1.00 0.02 0.02) = 0.000% HB VAL 42 - QD1 LEU 104 8.20 +/- 0.60 0.060% * 0.0235% (0.24 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD1 LEU 104 6.54 +/- 1.40 0.371% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD1 LEU 104 6.85 +/- 0.62 0.222% * 0.0059% (0.06 1.00 0.02 6.74) = 0.000% HB2 LYS+ 112 - QD1 LEU 63 10.41 +/- 0.50 0.012% * 0.0951% (0.98 1.00 0.02 0.02) = 0.000% QB LEU 98 - QD1 LEU 63 8.98 +/- 0.49 0.030% * 0.0364% (0.38 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD1 LEU 63 8.58 +/- 0.52 0.040% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 104 7.35 +/- 0.81 0.116% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% T HB3 LEU 73 - QD1 LEU 104 14.22 +/- 0.53 0.002% * 0.2374% (0.24 10.00 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 73 10.34 +/- 0.42 0.013% * 0.0331% (0.34 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 73 12.54 +/- 0.91 0.005% * 0.0895% (0.92 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 LEU 63 9.56 +/- 0.68 0.022% * 0.0170% (0.18 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD1 LEU 73 13.51 +/- 1.01 0.003% * 0.0961% (0.99 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 63 10.21 +/- 0.59 0.014% * 0.0170% (0.18 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD1 LEU 63 13.87 +/- 0.74 0.002% * 0.0936% (0.97 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD1 LEU 73 13.40 +/- 1.29 0.003% * 0.0627% (0.65 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD1 LEU 73 14.64 +/- 1.25 0.002% * 0.0968% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD1 LEU 63 14.87 +/- 0.87 0.001% * 0.0968% (1.00 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 73 13.18 +/- 0.74 0.003% * 0.0364% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 63 12.81 +/- 0.43 0.003% * 0.0331% (0.34 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD1 LEU 104 13.64 +/- 0.94 0.003% * 0.0229% (0.24 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD1 LEU 63 16.36 +/- 1.14 0.001% * 0.0627% (0.65 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD1 LEU 73 19.70 +/- 0.58 0.000% * 0.0951% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 73 15.00 +/- 0.81 0.001% * 0.0170% (0.18 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD1 LEU 73 15.33 +/- 2.21 0.002% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD1 LEU 104 16.23 +/- 0.79 0.001% * 0.0235% (0.24 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD1 LEU 104 17.47 +/- 0.40 0.001% * 0.0233% (0.24 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 104 16.09 +/- 0.62 0.001% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 104 16.67 +/- 0.47 0.001% * 0.0081% (0.08 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD1 LEU 104 19.07 +/- 1.43 0.000% * 0.0154% (0.16 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 LEU 104 16.89 +/- 0.40 0.001% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.60 A violated in 0 structures by 0.00 A, kept. Peak 845 (0.58, 0.58, 26.34 ppm): 3 diagonal assignments: * QD1 LEU 73 - QD1 LEU 73 (1.00) kept QD1 LEU 63 - QD1 LEU 63 (1.00) kept QD1 LEU 104 - QD1 LEU 104 (0.14) kept Peak 846 (0.78, 0.58, 26.34 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 166.9: * O T QD2 LEU 73 - QD1 LEU 73 1.97 +/- 0.05 90.762% * 96.6209% (1.00 10.00 6.21 166.89) = 99.993% kept HG LEU 31 - QD1 LEU 73 3.62 +/- 0.33 3.062% * 0.0932% (0.97 1.00 0.02 3.27) = 0.003% QG1 VAL 43 - QD1 LEU 73 3.89 +/- 0.82 4.990% * 0.0269% (0.28 1.00 0.02 7.61) = 0.002% T QD2 LEU 73 - QD1 LEU 63 7.20 +/- 0.86 0.058% * 0.9662% (1.00 10.00 0.02 0.02) = 0.001% T QG1 VAL 41 - QD1 LEU 73 6.07 +/- 0.50 0.122% * 0.4332% (0.45 10.00 0.02 0.02) = 0.001% QD1 ILE 56 - QD1 LEU 63 5.26 +/- 0.65 0.360% * 0.0867% (0.90 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - QD1 LEU 104 5.27 +/- 0.79 0.381% * 0.0807% (0.08 10.00 0.02 0.02) = 0.000% T QG1 VAL 41 - QD1 LEU 104 5.87 +/- 0.41 0.153% * 0.1060% (0.11 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - QD1 LEU 63 7.98 +/- 0.54 0.023% * 0.3296% (0.34 10.00 0.02 0.02) = 0.000% T QG1 VAL 41 - QD1 LEU 63 8.88 +/- 0.48 0.012% * 0.4332% (0.45 10.00 0.02 0.02) = 0.000% QG1 VAL 43 - QD1 LEU 63 7.04 +/- 0.30 0.047% * 0.0269% (0.28 1.00 0.02 0.02) = 0.000% T QD2 LEU 73 - QD1 LEU 104 10.56 +/- 0.81 0.005% * 0.2365% (0.24 10.00 0.02 0.02) = 0.000% HG LEU 31 - QD1 LEU 63 12.09 +/- 0.66 0.002% * 0.0932% (0.97 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - QD1 LEU 73 15.20 +/- 0.99 0.000% * 0.3296% (0.34 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - QD1 LEU 73 12.43 +/- 0.35 0.002% * 0.0867% (0.90 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - QD1 LEU 104 8.20 +/- 0.46 0.020% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - QD1 LEU 104 12.28 +/- 0.50 0.002% * 0.0212% (0.22 1.00 0.02 0.02) = 0.000% HG LEU 31 - QD1 LEU 104 13.01 +/- 0.76 0.001% * 0.0228% (0.24 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 847 (5.57, 0.78, 24.39 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 166.9: * T HA LEU 73 - QD2 LEU 73 2.35 +/- 0.48 99.999% * 99.6602% (1.00 10.00 6.21 166.89) = 100.000% kept T HA LEU 73 - HG3 LYS+ 121 18.14 +/- 0.87 0.001% * 0.3398% (0.34 10.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.06 A, kept. Peak 848 (1.70, 0.78, 24.39 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 166.9: * O T HB2 LEU 73 - QD2 LEU 73 3.07 +/- 0.28 98.458% * 98.3218% (1.00 10.00 6.21 166.89) = 99.999% kept T HB2 LEU 123 - HG3 LYS+ 121 8.77 +/- 0.83 0.240% * 0.2169% (0.22 10.00 0.02 2.58) = 0.001% QD LYS+ 106 - HG3 LYS+ 121 8.03 +/- 1.11 0.493% * 0.0317% (0.32 1.00 0.02 0.02) = 0.000% T QG1 ILE 56 - QD2 LEU 73 11.38 +/- 0.92 0.040% * 0.3035% (0.31 10.00 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 LYS+ 121 8.42 +/- 0.77 0.324% * 0.0310% (0.31 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - QD2 LEU 73 11.24 +/- 0.79 0.049% * 0.0908% (0.92 1.00 0.02 0.02) = 0.000% T QG1 ILE 56 - HG3 LYS+ 121 12.22 +/- 0.70 0.029% * 0.1035% (0.11 10.00 0.02 0.02) = 0.000% QD LYS+ 106 - QD2 LEU 73 12.38 +/- 1.56 0.027% * 0.0930% (0.95 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG3 LYS+ 121 9.04 +/- 0.81 0.207% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% T HB2 LEU 73 - HG3 LYS+ 121 17.54 +/- 1.09 0.004% * 0.3353% (0.34 10.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD2 LEU 73 11.79 +/- 0.93 0.032% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HG3 LYS+ 121 11.83 +/- 1.35 0.050% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QD2 LEU 73 14.45 +/- 1.13 0.009% * 0.0596% (0.61 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QD2 LEU 73 15.71 +/- 1.14 0.006% * 0.0949% (0.97 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QD2 LEU 73 15.14 +/- 1.07 0.008% * 0.0636% (0.65 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QD2 LEU 73 14.22 +/- 0.68 0.010% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HG3 LYS+ 121 14.46 +/- 0.72 0.010% * 0.0301% (0.31 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD2 LEU 73 19.65 +/- 1.14 0.001% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 121 18.90 +/- 0.66 0.002% * 0.0324% (0.33 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 121 18.65 +/- 0.43 0.002% * 0.0203% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.73 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 = 0.939, support = 6.16, residual support = 174.9: * O T HB3 LEU 73 - QD2 LEU 73 2.60 +/- 0.30 43.877% * 87.3433% (1.00 10.00 6.21 166.89) = 93.592% kept O T HD3 LYS+ 121 - HG3 LYS+ 121 2.52 +/- 0.28 51.744% * 4.5956% (0.05 10.00 5.98 321.68) = 5.807% kept HB VAL 42 - QD2 LEU 73 4.82 +/- 0.71 3.635% * 6.7562% (0.99 1.00 1.56 2.31) = 0.600% HG3 LYS+ 33 - QD2 LEU 73 6.49 +/- 0.86 0.198% * 0.0843% (0.97 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD2 LEU 73 6.07 +/- 0.27 0.259% * 0.0153% (0.18 1.00 0.02 40.21) = 0.000% QB LEU 98 - QD2 LEU 73 8.33 +/- 0.88 0.063% * 0.0328% (0.38 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HG3 LYS+ 121 7.69 +/- 0.56 0.065% * 0.0275% (0.31 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD2 LEU 73 8.25 +/- 0.99 0.080% * 0.0218% (0.25 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD2 LEU 73 11.19 +/- 1.03 0.008% * 0.0866% (0.99 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD2 LEU 73 12.83 +/- 1.45 0.005% * 0.0806% (0.92 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD2 LEU 73 12.22 +/- 1.23 0.005% * 0.0565% (0.65 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 121 - QD2 LEU 73 14.52 +/- 1.92 0.002% * 0.1348% (0.15 10.00 0.02 0.02) = 0.000% QB ALA 84 - QD2 LEU 73 11.47 +/- 0.68 0.007% * 0.0298% (0.34 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD2 LEU 73 12.67 +/- 1.21 0.005% * 0.0328% (0.38 1.00 0.02 0.02) = 0.000% HB VAL 42 - HG3 LYS+ 121 11.72 +/- 0.90 0.005% * 0.0295% (0.34 1.00 0.02 0.02) = 0.000% QB LEU 98 - HG3 LYS+ 121 10.24 +/- 0.73 0.011% * 0.0112% (0.13 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD2 LEU 73 15.47 +/- 1.22 0.001% * 0.0871% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HG3 LYS+ 121 13.07 +/- 1.59 0.003% * 0.0297% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 121 9.62 +/- 0.76 0.016% * 0.0052% (0.06 1.00 0.02 0.02) = 0.000% T HB3 LEU 73 - HG3 LYS+ 121 18.84 +/- 0.97 0.000% * 0.2978% (0.34 10.00 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 121 11.12 +/- 0.72 0.007% * 0.0074% (0.09 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD2 LEU 73 18.50 +/- 1.00 0.000% * 0.0856% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD2 LEU 73 13.84 +/- 0.82 0.002% * 0.0153% (0.18 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HG3 LYS+ 121 15.44 +/- 0.54 0.001% * 0.0292% (0.33 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HG3 LYS+ 121 18.58 +/- 0.92 0.000% * 0.0295% (0.34 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG3 LYS+ 121 16.10 +/- 0.43 0.001% * 0.0112% (0.13 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HG3 LYS+ 121 20.89 +/- 1.26 0.000% * 0.0287% (0.33 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG3 LYS+ 121 19.57 +/- 0.68 0.000% * 0.0102% (0.12 1.00 0.02 0.02) = 0.000% QB ALA 12 - HG3 LYS+ 121 25.25 +/- 1.76 0.000% * 0.0193% (0.22 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HG3 LYS+ 121 20.41 +/- 0.75 0.000% * 0.0052% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 850 (0.58, 0.78, 24.39 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 166.9: * O T QD1 LEU 73 - QD2 LEU 73 1.97 +/- 0.05 99.319% * 97.3141% (1.00 10.00 6.21 166.89) = 99.998% kept T QD1 LEU 104 - HG3 LYS+ 121 5.27 +/- 0.79 0.439% * 0.1879% (0.19 10.00 0.02 0.02) = 0.001% T QD1 LEU 63 - QD2 LEU 73 7.20 +/- 0.86 0.064% * 0.9731% (1.00 10.00 0.02 0.02) = 0.001% T QD1 LEU 63 - HG3 LYS+ 121 7.98 +/- 0.54 0.025% * 0.3318% (0.34 10.00 0.02 0.02) = 0.000% T QD1 LEU 104 - QD2 LEU 73 10.56 +/- 0.81 0.005% * 0.5509% (0.57 10.00 0.02 0.02) = 0.000% QD2 LEU 80 - QD2 LEU 73 7.80 +/- 0.58 0.030% * 0.0779% (0.80 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - QD2 LEU 73 8.08 +/- 0.92 0.030% * 0.0551% (0.57 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HG3 LYS+ 121 7.27 +/- 0.70 0.049% * 0.0188% (0.19 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - QD2 LEU 73 7.94 +/- 0.62 0.028% * 0.0170% (0.18 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HG3 LYS+ 121 9.62 +/- 0.47 0.008% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HG3 LYS+ 121 15.20 +/- 0.99 0.001% * 0.3318% (0.34 10.00 0.02 0.02) = 0.000% QD2 LEU 115 - QD2 LEU 73 12.31 +/- 1.06 0.002% * 0.0813% (0.84 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HG3 LYS+ 121 20.31 +/- 0.80 0.000% * 0.0266% (0.27 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HG3 LYS+ 121 18.32 +/- 0.66 0.000% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.42 A violated in 0 structures by 0.00 A, kept. Peak 851 (0.78, 0.78, 24.39 ppm): 2 diagonal assignments: * QD2 LEU 73 - QD2 LEU 73 (1.00) kept HG3 LYS+ 121 - HG3 LYS+ 121 (0.12) kept Peak 852 (4.94, 4.94, 55.14 ppm): 1 diagonal assignment: * HA LYS+ 74 - HA LYS+ 74 (0.64) kept Peak 853 (1.48, 4.94, 55.14 ppm): 10 chemical-shift based assignments, quality = 0.641, support = 6.31, residual support = 178.3: * O T HB2 LYS+ 74 - HA LYS+ 74 2.60 +/- 0.13 99.898% * 99.4757% (0.64 10.00 6.31 178.27) = 100.000% kept QG2 THR 26 - HA LYS+ 74 8.92 +/- 0.44 0.065% * 0.0654% (0.42 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA LYS+ 74 12.77 +/- 1.29 0.009% * 0.0557% (0.36 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HA LYS+ 74 14.34 +/- 0.97 0.004% * 0.1114% (0.72 1.00 0.02 0.02) = 0.000% HG LEU 115 - HA LYS+ 74 14.83 +/- 1.18 0.004% * 0.0853% (0.55 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HA LYS+ 74 12.76 +/- 0.63 0.008% * 0.0218% (0.14 1.00 0.02 0.02) = 0.000% QB ALA 120 - HA LYS+ 74 16.94 +/- 0.40 0.001% * 0.0853% (0.55 1.00 0.02 0.02) = 0.000% HG LEU 67 - HA LYS+ 74 14.51 +/- 0.94 0.004% * 0.0310% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 40 - HA LYS+ 74 13.68 +/- 0.81 0.005% * 0.0218% (0.14 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA LYS+ 74 17.06 +/- 1.48 0.001% * 0.0466% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.02 A, kept. Peak 854 (1.24, 4.94, 55.14 ppm): 10 chemical-shift based assignments, quality = 0.801, support = 6.28, residual support = 178.3: * O T HG2 LYS+ 74 - HA LYS+ 74 2.57 +/- 0.32 99.644% * 99.1206% (0.80 10.00 6.28 178.27) = 100.000% kept HG13 ILE 19 - HA LYS+ 74 9.07 +/- 0.33 0.066% * 0.0915% (0.74 1.00 0.02 9.67) = 0.000% QG2 ILE 56 - HA LYS+ 74 7.92 +/- 1.16 0.218% * 0.0196% (0.16 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA LYS+ 74 10.93 +/- 1.24 0.031% * 0.0989% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 91 - HA LYS+ 74 11.65 +/- 0.35 0.014% * 0.0601% (0.49 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HA LYS+ 74 12.37 +/- 0.42 0.010% * 0.0601% (0.49 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HA LYS+ 74 12.08 +/- 0.72 0.013% * 0.0444% (0.36 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HA LYS+ 74 17.51 +/- 0.46 0.001% * 0.3720% (0.30 10.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA LYS+ 74 18.45 +/- 0.82 0.001% * 0.0989% (0.80 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA LYS+ 74 21.86 +/- 0.44 0.000% * 0.0338% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.01 A, kept. Peak 855 (0.98, 4.94, 55.14 ppm): 8 chemical-shift based assignments, quality = 0.788, support = 5.56, residual support = 174.9: * O T HG3 LYS+ 74 - HA LYS+ 74 3.60 +/- 0.11 77.421% * 92.2585% (0.80 10.00 5.57 178.27) = 97.785% kept HB VAL 75 - HA LYS+ 74 4.59 +/- 0.57 22.061% * 7.3329% (0.25 1.00 5.15 27.23) = 2.215% kept QD2 LEU 71 - HA LYS+ 74 9.40 +/- 0.53 0.259% * 0.0634% (0.55 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HA LYS+ 74 11.20 +/- 1.03 0.113% * 0.0852% (0.74 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HA LYS+ 74 12.41 +/- 0.60 0.049% * 0.0827% (0.72 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HA LYS+ 74 13.47 +/- 0.51 0.030% * 0.0904% (0.78 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HA LYS+ 74 12.90 +/- 0.58 0.039% * 0.0522% (0.45 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HA LYS+ 74 13.59 +/- 0.60 0.028% * 0.0346% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 2 structures by 0.49 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 2.56 +/- 0.63 99.768% * 99.2156% (0.80 10.00 5.57 178.27) = 100.000% kept QB ALA 57 - HA LYS+ 74 9.10 +/- 1.17 0.114% * 0.0861% (0.69 1.00 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 74 9.37 +/- 0.62 0.091% * 0.0483% (0.39 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - HA LYS+ 74 13.08 +/- 1.08 0.011% * 0.0562% (0.45 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - HA LYS+ 74 13.17 +/- 1.01 0.010% * 0.0562% (0.45 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 74 20.31 +/- 0.42 0.001% * 0.3384% (0.27 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA LYS+ 74 16.84 +/- 0.60 0.002% * 0.0602% (0.49 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HA LYS+ 74 19.96 +/- 0.42 0.001% * 0.0829% (0.67 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HA LYS+ 74 19.54 +/- 1.33 0.001% * 0.0562% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 1 structures by 0.14 A, kept. Peak 857 (2.80, 4.94, 55.14 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 4.93, residual support = 178.3: * T QE LYS+ 74 - HA LYS+ 74 2.95 +/- 0.55 99.184% * 99.7560% (0.80 10.00 4.93 178.27) = 100.000% kept HB2 PHE 72 - HA LYS+ 74 7.38 +/- 0.55 0.672% * 0.0308% (0.25 1.00 0.02 0.02) = 0.000% QB CYS 50 - HA LYS+ 74 10.14 +/- 0.91 0.106% * 0.0995% (0.80 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HA LYS+ 74 12.05 +/- 0.53 0.035% * 0.0374% (0.30 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - HA LYS+ 74 17.94 +/- 0.30 0.003% * 0.0762% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 5 structures by 0.39 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 2.60 +/- 0.13 99.982% * 99.8966% (0.64 10.00 6.31 178.27) = 100.000% kept HA THR 94 - HB2 LYS+ 74 11.81 +/- 0.50 0.012% * 0.0757% (0.49 1.00 0.02 0.02) = 0.000% HA MET 92 - HB2 LYS+ 74 13.44 +/- 0.65 0.006% * 0.0278% (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 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 3.01 +/- 0.06 99.282% * 99.1206% (0.80 10.00 5.85 178.27) = 100.000% kept HG13 ILE 19 - HB2 LYS+ 74 8.08 +/- 0.85 0.317% * 0.0915% (0.74 1.00 0.02 9.67) = 0.000% QG2 ILE 56 - HB2 LYS+ 74 8.45 +/- 1.16 0.306% * 0.0196% (0.16 1.00 0.02 0.02) = 0.000% HG LEU 71 - HB2 LYS+ 74 11.54 +/- 1.43 0.044% * 0.0989% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 91 - HB2 LYS+ 74 12.64 +/- 0.88 0.020% * 0.0601% (0.49 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HB2 LYS+ 74 12.81 +/- 0.70 0.018% * 0.0601% (0.49 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HB2 LYS+ 74 18.75 +/- 0.61 0.002% * 0.3720% (0.30 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - HB2 LYS+ 74 14.26 +/- 0.77 0.010% * 0.0444% (0.36 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HB2 LYS+ 74 19.86 +/- 1.24 0.001% * 0.0989% (0.80 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HB2 LYS+ 74 22.91 +/- 0.71 0.001% * 0.0338% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.12 A, kept. Peak 861 (0.98, 1.48, 36.69 ppm): 8 chemical-shift based assignments, quality = 0.801, support = 5.27, residual support = 178.3: * O T HG3 LYS+ 74 - HB2 LYS+ 74 2.65 +/- 0.15 99.396% * 97.9320% (0.80 10.00 5.27 178.27) = 99.999% kept T QD1 LEU 67 - HB2 LYS+ 74 11.28 +/- 1.63 0.036% * 0.9040% (0.74 10.00 0.02 0.02) = 0.000% HB VAL 75 - HB2 LYS+ 74 6.65 +/- 0.65 0.503% * 0.0302% (0.25 1.00 0.02 27.23) = 0.000% T QD2 LEU 40 - HB2 LYS+ 74 13.60 +/- 0.84 0.006% * 0.8783% (0.72 10.00 0.02 0.02) = 0.000% QD2 LEU 71 - HB2 LYS+ 74 9.56 +/- 0.43 0.048% * 0.0673% (0.55 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HB2 LYS+ 74 15.34 +/- 0.66 0.003% * 0.0960% (0.78 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HB2 LYS+ 74 13.95 +/- 0.92 0.005% * 0.0368% (0.30 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HB2 LYS+ 74 14.88 +/- 0.60 0.003% * 0.0554% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.31 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 2.57 +/- 0.40 99.770% * 97.4681% (0.80 10.00 5.27 178.27) = 100.000% kept QB ALA 57 - HB2 LYS+ 74 8.49 +/- 1.23 0.175% * 0.0845% (0.69 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HB2 LYS+ 74 11.90 +/- 1.06 0.018% * 0.5518% (0.45 10.00 0.02 0.02) = 0.000% HB VAL 83 - HB2 LYS+ 74 11.10 +/- 0.83 0.026% * 0.0474% (0.39 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 121 - HB2 LYS+ 74 18.17 +/- 0.94 0.001% * 0.5912% (0.49 10.00 0.02 0.02) = 0.000% QD LYS+ 33 - HB2 LYS+ 74 13.42 +/- 1.23 0.009% * 0.0552% (0.45 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HB2 LYS+ 74 21.29 +/- 0.60 0.000% * 0.8141% (0.67 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HB2 LYS+ 74 21.21 +/- 0.63 0.000% * 0.3325% (0.27 10.00 0.02 0.02) = 0.000% HB3 LEU 123 - HB2 LYS+ 74 20.14 +/- 1.61 0.001% * 0.0552% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.66 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 2.68 +/- 0.74 98.864% * 99.7560% (0.80 10.00 4.62 178.27) = 100.000% kept HB2 PHE 72 - HB2 LYS+ 74 7.22 +/- 1.10 0.988% * 0.0308% (0.25 1.00 0.02 0.02) = 0.000% QB CYS 50 - HB2 LYS+ 74 10.15 +/- 1.15 0.112% * 0.0995% (0.80 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HB2 LYS+ 74 12.09 +/- 1.19 0.034% * 0.0374% (0.30 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - HB2 LYS+ 74 18.05 +/- 0.76 0.002% * 0.0762% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 864 (4.94, 1.24, 25.23 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 6.28, residual support = 178.3: * O T HA LYS+ 74 - HG2 LYS+ 74 2.57 +/- 0.32 99.843% * 99.7790% (0.80 10.00 6.28 178.27) = 100.000% kept HA THR 94 - HG2 LYS+ 74 10.38 +/- 0.52 0.027% * 0.0756% (0.61 1.00 0.02 0.02) = 0.000% HA THR 94 - HG3 LYS+ 111 8.67 +/- 0.39 0.086% * 0.0081% (0.06 1.00 0.02 0.02) = 0.000% HA MET 92 - HG2 LYS+ 74 11.38 +/- 0.65 0.018% * 0.0277% (0.22 1.00 0.02 0.02) = 0.000% T HA LYS+ 74 - HG3 LYS+ 111 17.51 +/- 0.46 0.001% * 0.1066% (0.09 10.00 0.02 0.02) = 0.000% HA MET 92 - HG3 LYS+ 111 10.73 +/- 0.84 0.024% * 0.0030% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 865 (1.48, 1.24, 25.23 ppm): 20 chemical-shift based assignments, quality = 0.801, support = 5.85, residual support = 178.3: * O T HB2 LYS+ 74 - HG2 LYS+ 74 3.01 +/- 0.06 98.669% * 99.3145% (0.80 10.00 5.85 178.27) = 100.000% kept HG LEU 115 - HG3 LYS+ 111 8.13 +/- 1.44 0.853% * 0.0091% (0.07 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HG2 LYS+ 74 9.64 +/- 0.59 0.100% * 0.0653% (0.53 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG2 LYS+ 74 13.08 +/- 1.92 0.025% * 0.0556% (0.45 1.00 0.02 0.02) = 0.000% HG LEU 115 - HG2 LYS+ 74 15.13 +/- 1.41 0.008% * 0.0852% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 111 8.18 +/- 0.60 0.281% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HG2 LYS+ 74 16.45 +/- 1.40 0.004% * 0.1112% (0.90 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HG2 LYS+ 74 13.22 +/- 1.00 0.016% * 0.0217% (0.18 1.00 0.02 0.02) = 0.000% QB ALA 120 - HG2 LYS+ 74 17.88 +/- 0.87 0.002% * 0.0852% (0.69 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - HG3 LYS+ 111 18.75 +/- 0.61 0.002% * 0.1061% (0.09 10.00 0.02 0.02) = 0.000% HG LEU 67 - HG2 LYS+ 74 15.90 +/- 1.50 0.005% * 0.0309% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 111 13.44 +/- 0.71 0.014% * 0.0091% (0.07 1.00 0.02 0.02) = 0.000% HG LEU 40 - HG2 LYS+ 74 15.78 +/- 1.32 0.005% * 0.0217% (0.18 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HG2 LYS+ 74 18.49 +/- 1.36 0.002% * 0.0465% (0.38 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HG3 LYS+ 111 14.33 +/- 1.00 0.009% * 0.0050% (0.04 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HG3 LYS+ 111 22.18 +/- 0.71 0.001% * 0.0119% (0.10 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG3 LYS+ 111 20.56 +/- 0.94 0.001% * 0.0059% (0.05 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HG3 LYS+ 111 23.14 +/- 0.49 0.000% * 0.0070% (0.06 1.00 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 111 21.93 +/- 2.27 0.001% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% HG LEU 40 - HG3 LYS+ 111 20.52 +/- 0.32 0.001% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.24 A, kept. Peak 866 (1.24, 1.24, 25.23 ppm): 2 diagonal assignments: * HG2 LYS+ 74 - HG2 LYS+ 74 (1.00) kept HG3 LYS+ 111 - HG3 LYS+ 111 (0.04) kept Peak 867 (0.98, 1.24, 25.23 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 4.54, residual support = 178.3: * O T HG3 LYS+ 74 - HG2 LYS+ 74 1.75 +/- 0.00 99.839% * 99.3075% (1.00 10.00 4.54 178.27) = 100.000% kept HB VAL 75 - HG2 LYS+ 74 5.45 +/- 0.72 0.154% * 0.0307% (0.31 1.00 0.02 27.23) = 0.000% QD2 LEU 71 - HG2 LYS+ 74 11.03 +/- 1.02 0.002% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HG2 LYS+ 74 12.40 +/- 1.27 0.001% * 0.0917% (0.92 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HG2 LYS+ 74 14.18 +/- 0.85 0.000% * 0.0891% (0.90 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HG2 LYS+ 74 14.98 +/- 0.53 0.000% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HG2 LYS+ 74 14.42 +/- 0.56 0.000% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HG2 LYS+ 74 14.35 +/- 0.99 0.000% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 74 - HG3 LYS+ 111 18.09 +/- 0.90 0.000% * 0.1061% (0.11 10.00 0.02 0.02) = 0.000% QG2 ILE 103 - HG3 LYS+ 111 13.80 +/- 0.54 0.000% * 0.0104% (0.10 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HG3 LYS+ 111 12.48 +/- 0.68 0.001% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% T QD2 LEU 71 - HG3 LYS+ 111 21.04 +/- 0.46 0.000% * 0.0729% (0.07 10.00 0.02 0.02) = 0.000% QD1 ILE 103 - HG3 LYS+ 111 15.04 +/- 0.72 0.000% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HG3 LYS+ 111 17.36 +/- 2.10 0.000% * 0.0098% (0.10 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HG3 LYS+ 111 17.22 +/- 0.61 0.000% * 0.0095% (0.10 1.00 0.02 0.02) = 0.000% HB VAL 75 - HG3 LYS+ 111 17.68 +/- 0.96 0.000% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.56 A violated in 0 structures by 0.00 A, kept. Peak 868 (1.64, 1.24, 25.23 ppm): 18 chemical-shift based assignments, quality = 0.952, support = 4.58, residual support = 185.4: * O T HD2 LYS+ 74 - HG2 LYS+ 74 2.70 +/- 0.24 61.643% * 89.4618% (1.00 10.00 4.54 178.27) = 94.765% kept O T HD3 LYS+ 111 - HG3 LYS+ 111 2.93 +/- 0.02 38.144% * 7.9861% (0.09 10.00 5.40 315.41) = 5.235% kept QB ALA 57 - HG2 LYS+ 74 8.11 +/- 1.32 0.157% * 0.0776% (0.87 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 74 13.21 +/- 1.56 0.006% * 0.5065% (0.57 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG2 LYS+ 74 14.79 +/- 1.15 0.003% * 0.5065% (0.57 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 74 9.93 +/- 1.02 0.029% * 0.0435% (0.49 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG2 LYS+ 74 20.04 +/- 0.76 0.000% * 0.7472% (0.84 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG3 LYS+ 111 16.51 +/- 0.72 0.001% * 0.0956% (0.11 10.00 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 111 11.38 +/- 0.43 0.011% * 0.0083% (0.09 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG2 LYS+ 74 22.31 +/- 0.87 0.000% * 0.3052% (0.34 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 74 18.26 +/- 0.98 0.001% * 0.0543% (0.61 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 111 19.52 +/- 0.93 0.000% * 0.0541% (0.06 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 111 14.11 +/- 0.59 0.003% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG2 LYS+ 74 20.88 +/- 1.52 0.000% * 0.0506% (0.57 1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 LYS+ 111 26.59 +/- 1.08 0.000% * 0.0541% (0.06 10.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 111 19.29 +/- 1.03 0.001% * 0.0054% (0.06 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG3 LYS+ 111 28.83 +/- 0.59 0.000% * 0.0326% (0.04 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 111 20.94 +/- 0.93 0.000% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 869 (2.80, 1.24, 25.23 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.54, residual support = 178.3: * O T QE LYS+ 74 - HG2 LYS+ 74 2.91 +/- 0.66 99.145% * 99.6238% (1.00 10.00 4.54 178.27) = 99.999% kept QB CYS 50 - HG2 LYS+ 74 8.61 +/- 1.28 0.372% * 0.0994% (1.00 1.00 0.02 0.02) = 0.000% HB2 PHE 72 - HG2 LYS+ 74 8.92 +/- 0.98 0.308% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HG2 LYS+ 74 10.47 +/- 0.99 0.097% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% T QE LYS+ 74 - HG3 LYS+ 111 14.35 +/- 0.95 0.011% * 0.1065% (0.11 10.00 0.02 0.02) = 0.000% QB CYS 50 - HG3 LYS+ 111 11.92 +/- 1.84 0.063% * 0.0106% (0.11 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - HG2 LYS+ 74 19.72 +/- 1.16 0.002% * 0.0761% (0.76 1.00 0.02 0.02) = 0.000% HB2 PHE 72 - HG3 LYS+ 111 20.23 +/- 0.74 0.001% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HG3 LYS+ 111 21.72 +/- 1.09 0.001% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - HG3 LYS+ 111 26.85 +/- 1.33 0.000% * 0.0081% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 4.44 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 3.60 +/- 0.11 99.827% * 99.8966% (0.80 10.00 5.57 178.27) = 100.000% kept HA THR 94 - HG3 LYS+ 74 11.50 +/- 0.55 0.100% * 0.0757% (0.61 1.00 0.02 0.02) = 0.000% HA MET 92 - HG3 LYS+ 74 12.18 +/- 0.65 0.073% * 0.0278% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 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 2.65 +/- 0.15 99.924% * 98.5261% (0.80 10.00 5.27 178.27) = 100.000% kept QG2 THR 26 - HG3 LYS+ 74 9.91 +/- 0.63 0.043% * 0.0647% (0.53 1.00 0.02 0.02) = 0.000% T HG LEU 115 - HG3 LYS+ 74 15.41 +/- 1.67 0.003% * 0.8452% (0.69 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG3 LYS+ 74 12.33 +/- 1.81 0.016% * 0.0552% (0.45 1.00 0.02 0.02) = 0.000% T HG LEU 40 - HG3 LYS+ 74 16.53 +/- 1.00 0.002% * 0.2155% (0.18 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - HG3 LYS+ 74 17.09 +/- 1.37 0.002% * 0.1103% (0.90 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 74 13.67 +/- 1.10 0.006% * 0.0215% (0.18 1.00 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 74 18.18 +/- 0.81 0.001% * 0.0845% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 74 15.88 +/- 1.36 0.003% * 0.0307% (0.25 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HG3 LYS+ 74 19.19 +/- 1.33 0.001% * 0.0462% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.99 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 99.968% * 99.1206% (1.00 10.00 4.54 178.27) = 100.000% kept QG2 ILE 56 - HG3 LYS+ 74 7.75 +/- 1.36 0.025% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HG3 LYS+ 74 9.77 +/- 0.70 0.004% * 0.0915% (0.92 1.00 0.02 9.67) = 0.000% QB ALA 91 - HG3 LYS+ 74 11.62 +/- 1.00 0.001% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% HG LEU 71 - HG3 LYS+ 74 13.56 +/- 1.30 0.001% * 0.0989% (1.00 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HG3 LYS+ 74 18.09 +/- 0.90 0.000% * 0.3720% (0.38 10.00 0.02 0.02) = 0.000% QG2 THR 39 - HG3 LYS+ 74 14.42 +/- 0.64 0.000% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HG3 LYS+ 74 14.07 +/- 0.94 0.000% * 0.0444% (0.45 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HG3 LYS+ 74 21.50 +/- 0.87 0.000% * 0.0989% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HG3 LYS+ 74 24.81 +/- 0.58 0.000% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.52 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 +/- 0.13 99.196% * 99.2156% (1.00 10.00 4.00 178.27) = 99.999% kept QB ALA 57 - HG3 LYS+ 74 7.54 +/- 1.51 0.729% * 0.0861% (0.87 1.00 0.02 0.02) = 0.001% HB VAL 83 - HG3 LYS+ 74 11.26 +/- 0.96 0.038% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - HG3 LYS+ 74 12.41 +/- 1.58 0.026% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - HG3 LYS+ 74 15.10 +/- 1.24 0.007% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG3 LYS+ 74 22.92 +/- 0.72 0.000% * 0.3384% (0.34 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 74 18.97 +/- 0.90 0.001% * 0.0602% (0.61 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HG3 LYS+ 74 20.72 +/- 0.85 0.001% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 74 21.15 +/- 1.51 0.001% * 0.0562% (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 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 2.89 +/- 0.40 99.425% * 99.7560% (1.00 10.00 4.00 178.27) = 100.000% kept QB CYS 50 - HG3 LYS+ 74 8.55 +/- 1.42 0.329% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% HB2 PHE 72 - HG3 LYS+ 74 8.95 +/- 0.80 0.195% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HG3 LYS+ 74 10.73 +/- 0.79 0.049% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - HG3 LYS+ 74 19.80 +/- 0.95 0.001% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 3.79 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 2.56 +/- 0.63 99.926% * 99.6012% (0.80 10.00 5.57 178.27) = 100.000% kept HA THR 94 - HD2 LYS+ 74 9.68 +/- 0.96 0.049% * 0.0754% (0.61 1.00 0.02 0.02) = 0.000% HA MET 92 - HD2 LYS+ 74 11.38 +/- 0.90 0.024% * 0.0277% (0.22 1.00 0.02 0.02) = 0.000% T HA LYS+ 74 - QD LYS+ 38 20.31 +/- 0.42 0.001% * 0.2184% (0.18 10.00 0.02 0.02) = 0.000% T HA MET 92 - QD LYS+ 38 28.78 +/- 0.37 0.000% * 0.0607% (0.05 10.00 0.02 0.02) = 0.000% HA THR 94 - QD LYS+ 38 23.34 +/- 0.36 0.000% * 0.0165% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 4.45 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 2.57 +/- 0.40 99.839% * 98.0482% (0.80 10.00 5.27 178.27) = 100.000% kept T HG2 LYS+ 65 - HD2 LYS+ 74 11.92 +/- 1.40 0.015% * 0.5490% (0.45 10.00 0.02 0.02) = 0.000% QG2 THR 26 - HD2 LYS+ 74 10.44 +/- 0.45 0.032% * 0.0644% (0.53 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HD2 LYS+ 74 17.20 +/- 1.70 0.002% * 0.4596% (0.38 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - QD LYS+ 38 9.92 +/- 0.45 0.040% * 0.0241% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 115 - HD2 LYS+ 74 13.77 +/- 1.41 0.008% * 0.0841% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HD2 LYS+ 74 11.87 +/- 0.94 0.018% * 0.0214% (0.18 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HD2 LYS+ 74 15.57 +/- 1.29 0.003% * 0.1098% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 120 - HD2 LYS+ 74 16.67 +/- 0.78 0.002% * 0.0841% (0.69 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QD LYS+ 38 18.36 +/- 1.74 0.001% * 0.1008% (0.08 10.00 0.02 0.02) = 0.000% HG LEU 67 - HD2 LYS+ 74 14.75 +/- 1.30 0.004% * 0.0305% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 40 - QD LYS+ 38 11.01 +/- 0.42 0.023% * 0.0047% (0.04 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - QD LYS+ 38 21.21 +/- 0.63 0.000% * 0.2150% (0.18 10.00 0.02 0.02) = 0.000% HG LEU 40 - HD2 LYS+ 74 14.88 +/- 1.14 0.004% * 0.0214% (0.18 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - QD LYS+ 38 21.45 +/- 1.01 0.000% * 0.1204% (0.10 10.00 0.02 0.02) = 0.000% QG2 THR 26 - QD LYS+ 38 15.87 +/- 0.54 0.002% * 0.0141% (0.12 1.00 0.02 0.02) = 0.000% QB ALA 120 - QD LYS+ 38 17.40 +/- 0.58 0.001% * 0.0184% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 67 - QD LYS+ 38 15.33 +/- 1.40 0.004% * 0.0067% (0.05 1.00 0.02 0.02) = 0.000% HG LEU 115 - QD LYS+ 38 24.66 +/- 1.00 0.000% * 0.0184% (0.15 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QD LYS+ 38 23.21 +/- 0.63 0.000% * 0.0047% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.29 A, kept. Peak 878 (1.24, 1.64, 30.09 ppm): 20 chemical-shift based assignments, quality = 0.881, support = 4.65, residual support = 182.7: * O T HG2 LYS+ 74 - HD2 LYS+ 74 2.70 +/- 0.24 33.454% * 90.7641% (1.00 10.00 4.54 178.27) = 87.109% kept O T HG3 LYS+ 38 - QD LYS+ 38 2.37 +/- 0.14 66.181% * 6.7893% (0.07 10.00 5.43 212.83) = 12.890% kept T HG3 LYS+ 99 - QD LYS+ 38 8.30 +/- 0.79 0.041% * 0.1986% (0.22 10.00 0.02 0.02) = 0.000% QG2 ILE 56 - HD2 LYS+ 74 6.66 +/- 1.05 0.184% * 0.0180% (0.20 1.00 0.02 0.02) = 0.000% QG2 THR 39 - QD LYS+ 38 7.17 +/- 0.46 0.102% * 0.0121% (0.13 1.00 0.02 23.22) = 0.000% HG13 ILE 19 - HD2 LYS+ 74 10.19 +/- 0.87 0.013% * 0.0838% (0.92 1.00 0.02 9.67) = 0.000% QB ALA 91 - HD2 LYS+ 74 11.25 +/- 0.95 0.007% * 0.0551% (0.61 1.00 0.02 0.02) = 0.000% HG LEU 71 - HD2 LYS+ 74 12.64 +/- 1.36 0.004% * 0.0906% (1.00 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HD2 LYS+ 74 16.51 +/- 0.72 0.001% * 0.3406% (0.38 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HD2 LYS+ 74 19.80 +/- 1.36 0.000% * 0.9056% (1.00 10.00 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 38 11.21 +/- 1.17 0.008% * 0.0199% (0.22 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HD2 LYS+ 74 12.92 +/- 1.34 0.003% * 0.0407% (0.45 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HD2 LYS+ 74 13.55 +/- 0.74 0.002% * 0.0551% (0.61 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HD2 LYS+ 74 23.70 +/- 0.85 0.000% * 0.3096% (0.34 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 38 22.31 +/- 0.87 0.000% * 0.1990% (0.22 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 38 17.32 +/- 1.21 0.001% * 0.0184% (0.20 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 38 28.83 +/- 0.59 0.000% * 0.0747% (0.08 10.00 0.02 0.02) = 0.000% QB ALA 91 - QD LYS+ 38 24.95 +/- 1.10 0.000% * 0.0121% (0.13 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 38 24.07 +/- 0.68 0.000% * 0.0089% (0.10 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - QD LYS+ 38 21.21 +/- 0.67 0.000% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.72 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 +/- 0.13 97.189% * 99.2094% (1.00 10.00 4.00 178.27) = 99.999% kept HB VAL 75 - HD2 LYS+ 74 6.08 +/- 1.21 2.387% * 0.0306% (0.31 1.00 0.02 27.23) = 0.001% QD1 LEU 67 - HD2 LYS+ 74 11.48 +/- 1.38 0.045% * 0.0916% (0.92 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HD2 LYS+ 74 10.69 +/- 0.55 0.045% * 0.0681% (0.69 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - QD LYS+ 38 8.73 +/- 0.57 0.156% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - QD LYS+ 38 9.69 +/- 0.72 0.089% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HD2 LYS+ 74 13.42 +/- 0.98 0.013% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HD2 LYS+ 74 14.40 +/- 1.00 0.008% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HD2 LYS+ 74 14.07 +/- 1.12 0.010% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HD2 LYS+ 74 13.11 +/- 0.76 0.013% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - QD LYS+ 38 12.64 +/- 1.41 0.021% * 0.0201% (0.20 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - QD LYS+ 38 13.75 +/- 0.65 0.010% * 0.0213% (0.21 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - QD LYS+ 38 13.72 +/- 0.68 0.010% * 0.0123% (0.12 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 74 - QD LYS+ 38 22.92 +/- 0.72 0.000% * 0.2176% (0.22 10.00 0.02 0.02) = 0.000% QG2 ILE 119 - QD LYS+ 38 17.31 +/- 0.65 0.002% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% HB VAL 75 - QD LYS+ 38 21.07 +/- 0.37 0.001% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 3.22 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 2.23 +/- 0.06 99.864% * 99.4851% (1.00 10.00 4.00 178.27) = 100.000% kept QB CYS 50 - HD2 LYS+ 74 8.60 +/- 0.88 0.039% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HB2 PHE 72 - HD2 LYS+ 74 8.06 +/- 1.28 0.078% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HD2 LYS+ 74 11.79 +/- 1.15 0.006% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - QD LYS+ 38 11.03 +/- 1.06 0.011% * 0.0167% (0.17 1.00 0.02 0.02) = 0.000% T QE LYS+ 74 - QD LYS+ 38 19.82 +/- 0.56 0.000% * 0.2182% (0.22 10.00 0.02 0.02) = 0.000% HB3 ASN 69 - HD2 LYS+ 74 18.77 +/- 0.89 0.000% * 0.0760% (0.76 1.00 0.02 0.02) = 0.000% HB2 PHE 72 - QD LYS+ 38 16.31 +/- 0.71 0.001% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% QB CYS 50 - QD LYS+ 38 26.49 +/- 0.68 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - QD LYS+ 38 29.68 +/- 0.49 0.000% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 882 (4.94, 2.80, 41.81 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 4.93, residual support = 178.3: * T HA LYS+ 74 - QE LYS+ 74 2.95 +/- 0.55 99.656% * 99.8966% (0.80 10.00 4.93 178.27) = 100.000% kept HA THR 94 - QE LYS+ 74 8.53 +/- 1.01 0.240% * 0.0757% (0.61 1.00 0.02 0.02) = 0.000% HA MET 92 - QE LYS+ 74 9.96 +/- 1.11 0.104% * 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 2.68 +/- 0.74 99.610% * 99.4757% (0.80 10.00 4.62 178.27) = 100.000% kept QG2 THR 26 - QE LYS+ 74 9.80 +/- 0.66 0.090% * 0.0654% (0.53 1.00 0.02 0.02) = 0.000% HG LEU 115 - QE LYS+ 74 11.86 +/- 1.55 0.056% * 0.0853% (0.69 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QE LYS+ 74 10.33 +/- 1.50 0.075% * 0.0557% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QE LYS+ 74 10.22 +/- 1.22 0.108% * 0.0218% (0.18 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - QE LYS+ 74 14.05 +/- 1.08 0.011% * 0.1114% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 120 - QE LYS+ 74 14.65 +/- 1.02 0.009% * 0.0853% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 67 - QE LYS+ 74 13.15 +/- 1.45 0.017% * 0.0310% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 40 - QE LYS+ 74 13.41 +/- 1.17 0.017% * 0.0218% (0.18 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QE LYS+ 74 15.18 +/- 1.61 0.007% * 0.0466% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 1 structures by 0.17 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 2.91 +/- 0.66 93.221% * 99.1206% (1.00 10.00 4.54 178.27) = 99.998% kept QG2 ILE 56 - QE LYS+ 74 5.55 +/- 1.23 6.331% * 0.0196% (0.20 1.00 0.02 0.02) = 0.001% HG13 ILE 19 - QE LYS+ 74 9.43 +/- 0.95 0.217% * 0.0915% (0.92 1.00 0.02 9.67) = 0.000% QB ALA 91 - QE LYS+ 74 9.90 +/- 1.13 0.101% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% HG LEU 71 - QE LYS+ 74 11.68 +/- 1.35 0.059% * 0.0989% (1.00 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QE LYS+ 74 14.35 +/- 0.95 0.009% * 0.3720% (0.38 10.00 0.02 0.02) = 0.000% QG2 THR 39 - QE LYS+ 74 12.28 +/- 0.78 0.031% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - QE LYS+ 74 11.80 +/- 1.26 0.027% * 0.0444% (0.45 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - QE LYS+ 74 17.84 +/- 1.31 0.003% * 0.0989% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - QE LYS+ 74 21.47 +/- 0.86 0.001% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.05 A, kept. Peak 885 (0.98, 2.80, 41.81 ppm): 8 chemical-shift based assignments, quality = 0.996, support = 3.98, residual support = 177.5: * O T HG3 LYS+ 74 - QE LYS+ 74 2.89 +/- 0.40 93.007% * 93.7857% (1.00 10.00 4.00 178.27) = 99.555% kept HB VAL 75 - QE LYS+ 74 5.97 +/- 1.27 6.727% * 5.7990% (0.31 1.00 4.01 27.23) = 0.445% QD1 LEU 67 - QE LYS+ 74 10.19 +/- 1.55 0.110% * 0.0866% (0.92 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - QE LYS+ 74 9.84 +/- 0.56 0.070% * 0.0644% (0.69 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - QE LYS+ 74 12.08 +/- 0.88 0.021% * 0.0841% (0.90 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - QE LYS+ 74 12.97 +/- 0.92 0.015% * 0.0919% (0.98 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - QE LYS+ 74 11.43 +/- 1.12 0.030% * 0.0352% (0.38 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - QE LYS+ 74 12.77 +/- 1.05 0.019% * 0.0531% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.02 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 2.23 +/- 0.06 99.298% * 99.2156% (1.00 10.00 4.00 178.27) = 99.999% kept QB ALA 57 - QE LYS+ 74 6.09 +/- 1.30 0.669% * 0.0861% (0.87 1.00 0.02 0.02) = 0.001% HB VAL 83 - QE LYS+ 74 10.24 +/- 1.27 0.016% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - QE LYS+ 74 10.61 +/- 1.44 0.013% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - QE LYS+ 74 13.68 +/- 1.27 0.002% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 74 14.96 +/- 1.16 0.001% * 0.0602% (0.61 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - QE LYS+ 74 19.82 +/- 0.56 0.000% * 0.3384% (0.34 10.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - QE LYS+ 74 16.65 +/- 0.94 0.001% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - QE LYS+ 74 17.15 +/- 1.77 0.001% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.15 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 2.82 +/- 0.31 98.109% * 99.3939% (1.00 10.00 3.44 83.13) = 99.999% kept HG3 LYS+ 74 - HA VAL 75 5.76 +/- 0.63 1.867% * 0.0307% (0.31 1.00 0.02 27.23) = 0.001% T QD1 ILE 119 - HA VAL 75 15.29 +/- 0.55 0.005% * 0.4086% (0.41 10.00 0.02 0.02) = 0.000% QD1 LEU 67 - HA VAL 75 14.40 +/- 1.00 0.007% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HA VAL 75 14.66 +/- 0.61 0.006% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HA VAL 75 14.62 +/- 0.55 0.006% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HA VAL 75 18.41 +/- 0.32 0.001% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 890 (0.44, 3.71, 61.73 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 83.1: * O T QG1 VAL 75 - HA VAL 75 2.74 +/- 0.25 99.994% * 99.9055% (1.00 10.00 4.00 83.13) = 100.000% kept QD1 LEU 115 - HA VAL 75 14.14 +/- 0.57 0.006% * 0.0945% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.01 A, kept. Peak 891 (0.13, 3.71, 61.73 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 83.1: * O T QG2 VAL 75 - HA VAL 75 2.35 +/- 0.19 99.989% * 99.9036% (1.00 10.00 4.00 83.13) = 100.000% kept QG2 VAL 42 - HA VAL 75 11.04 +/- 0.84 0.011% * 0.0964% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 3.00 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 2.82 +/- 0.31 99.973% * 99.7003% (1.00 10.00 3.44 83.13) = 100.000% kept HD3 PRO 58 - HB VAL 75 14.76 +/- 1.26 0.007% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% T HA ILE 119 - HB VAL 75 16.88 +/- 0.96 0.003% * 0.1746% (0.18 10.00 0.02 0.02) = 0.000% HA ALA 61 - HB VAL 75 13.47 +/- 0.98 0.012% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - HB VAL 75 15.51 +/- 0.38 0.004% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 893 (1.00, 1.00, 35.37 ppm): 1 diagonal assignment: * HB VAL 75 - HB VAL 75 (1.00) kept Peak 894 (0.44, 1.00, 35.37 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 83.1: * O T QG1 VAL 75 - HB VAL 75 2.13 +/- 0.01 99.998% * 99.9055% (1.00 10.00 3.44 83.13) = 100.000% kept QD1 LEU 115 - HB VAL 75 13.00 +/- 0.96 0.002% * 0.0945% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 2.89 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 2.13 +/- 0.01 99.987% * 99.0442% (1.00 10.00 3.31 83.13) = 100.000% kept T QG2 VAL 42 - HB VAL 75 9.94 +/- 1.01 0.013% * 0.9558% (0.97 10.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 896 (3.71, 0.44, 21.81 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 83.1: * O T HA VAL 75 - QG1 VAL 75 2.74 +/- 0.25 99.951% * 99.6578% (1.00 10.00 4.00 83.13) = 100.000% kept T HA ALA 61 - QG1 VAL 75 12.47 +/- 0.68 0.016% * 0.2219% (0.22 10.00 0.02 0.02) = 0.000% HD3 PRO 58 - QG1 VAL 75 13.13 +/- 1.07 0.013% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - QG1 VAL 75 12.41 +/- 0.44 0.015% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HA ILE 119 - QG1 VAL 75 15.17 +/- 0.84 0.005% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.01 A, kept. Peak 897 (1.00, 0.44, 21.81 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 83.1: * O T HB VAL 75 - QG1 VAL 75 2.13 +/- 0.01 99.845% * 99.7607% (1.00 10.00 3.44 83.13) = 100.000% kept HG3 LYS+ 74 - QG1 VAL 75 6.58 +/- 0.65 0.139% * 0.0308% (0.31 1.00 0.02 27.23) = 0.000% QG2 ILE 103 - QG1 VAL 75 10.83 +/- 0.64 0.006% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - QG1 VAL 75 12.05 +/- 0.65 0.003% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - QG1 VAL 75 12.73 +/- 0.89 0.002% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - QG1 VAL 75 12.81 +/- 0.76 0.002% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - QG1 VAL 75 14.49 +/- 0.58 0.001% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 898 (0.44, 0.44, 21.81 ppm): 1 diagonal assignment: * QG1 VAL 75 - QG1 VAL 75 (1.00) kept Peak 899 (0.13, 0.44, 21.81 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 83.1: * O T QG2 VAL 75 - QG1 VAL 75 2.08 +/- 0.02 99.985% * 99.9036% (1.00 10.00 4.00 83.13) = 100.000% kept QG2 VAL 42 - QG1 VAL 75 9.24 +/- 0.67 0.015% * 0.0964% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 900 (3.71, 0.13, 21.81 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 83.1: * O T HA VAL 75 - QG2 VAL 75 2.35 +/- 0.19 99.981% * 99.8572% (1.00 10.00 4.00 83.13) = 100.000% kept HD3 PRO 58 - QG2 VAL 75 13.17 +/- 0.97 0.004% * 0.0896% (0.90 1.00 0.02 0.02) = 0.000% HA ALA 61 - QG2 VAL 75 11.26 +/- 0.59 0.010% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HA ILE 119 - QG2 VAL 75 14.13 +/- 0.53 0.003% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - QG2 VAL 75 14.49 +/- 0.29 0.002% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 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 2.13 +/- 0.01 99.775% * 99.7607% (1.00 10.00 3.31 83.13) = 100.000% kept HG3 LYS+ 74 - QG2 VAL 75 6.08 +/- 0.35 0.199% * 0.0308% (0.31 1.00 0.02 27.23) = 0.000% QD2 LEU 40 - QG2 VAL 75 10.54 +/- 0.46 0.007% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - QG2 VAL 75 10.32 +/- 0.50 0.008% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - QG2 VAL 75 11.16 +/- 0.89 0.006% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - QG2 VAL 75 12.22 +/- 0.60 0.003% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - QG2 VAL 75 13.26 +/- 0.40 0.002% * 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 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 99.996% * 99.9055% (1.00 10.00 4.00 83.13) = 100.000% kept QD1 LEU 115 - QG2 VAL 75 11.51 +/- 0.55 0.004% * 0.0945% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 903 (0.13, 0.13, 21.81 ppm): 1 diagonal assignment: * QG2 VAL 75 - QG2 VAL 75 (1.00) kept Peak 904 (5.02, 5.02, 52.40 ppm): 2 diagonal assignments: * HA ASP- 76 - HA ASP- 76 (1.00) kept HA LEU 67 - HA LEU 67 (0.04) kept Peak 905 (2.90, 5.02, 52.40 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 2.81, residual support = 35.9: * O T HB2 ASP- 76 - HA ASP- 76 2.75 +/- 0.16 95.268% * 99.1090% (1.00 10.00 2.81 35.87) = 99.997% kept HB2 ASP- 78 - HA ASP- 76 5.06 +/- 0.42 2.873% * 0.0720% (0.73 1.00 0.02 3.20) = 0.002% HB2 ASN 69 - HA LEU 67 6.30 +/- 1.05 1.461% * 0.0159% (0.16 1.00 0.02 3.01) = 0.000% T QE LYS+ 66 - HA LEU 67 7.09 +/- 0.64 0.380% * 0.0362% (0.04 10.00 0.02 10.20) = 0.000% T QE LYS+ 33 - HA LEU 67 13.70 +/- 2.20 0.012% * 0.0362% (0.04 10.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HA ASP- 76 18.07 +/- 1.10 0.001% * 0.2207% (0.22 10.00 0.02 0.02) = 0.000% T QE LYS+ 66 - HA ASP- 76 20.65 +/- 0.71 0.001% * 0.2207% (0.22 10.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HA LEU 67 21.64 +/- 1.40 0.000% * 0.1626% (0.16 10.00 0.02 0.02) = 0.000% HB2 ASN 28 - HA ASP- 76 15.94 +/- 0.30 0.003% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HA ASP- 76 24.06 +/- 0.47 0.000% * 0.0971% (0.98 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA LEU 67 25.94 +/- 1.30 0.000% * 0.0118% (0.12 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HA LEU 67 21.96 +/- 1.04 0.000% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 906 (2.24, 5.02, 52.40 ppm): 16 chemical-shift based assignments, quality = 0.867, support = 3.0, residual support = 35.9: * O T HB3 ASP- 76 - HA ASP- 76 2.88 +/- 0.24 99.797% * 99.2676% (0.87 10.00 3.00 35.87) = 100.000% kept HG3 MET 92 - HA ASP- 76 11.34 +/- 1.10 0.036% * 0.0993% (0.87 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA ASP- 76 9.91 +/- 0.74 0.066% * 0.0155% (0.14 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HA ASP- 76 12.70 +/- 0.34 0.015% * 0.0390% (0.34 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA LEU 67 10.65 +/- 1.34 0.057% * 0.0070% (0.06 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA ASP- 76 16.36 +/- 1.11 0.003% * 0.0875% (0.76 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA LEU 67 14.67 +/- 1.03 0.007% * 0.0186% (0.16 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA ASP- 76 19.40 +/- 0.50 0.001% * 0.1134% (0.99 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA LEU 67 14.64 +/- 1.19 0.007% * 0.0150% (0.13 1.00 0.02 0.02) = 0.000% T HB3 ASP- 76 - HA LEU 67 22.74 +/- 1.28 0.000% * 0.1629% (0.14 10.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA ASP- 76 18.53 +/- 0.85 0.002% * 0.0430% (0.38 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HA LEU 67 14.92 +/- 0.81 0.006% * 0.0064% (0.06 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA ASP- 76 25.31 +/- 1.25 0.000% * 0.0916% (0.80 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA LEU 67 20.60 +/- 1.55 0.001% * 0.0143% (0.13 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA LEU 67 25.44 +/- 1.10 0.000% * 0.0163% (0.14 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA LEU 67 25.75 +/- 1.21 0.000% * 0.0025% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.08 A, kept. Peak 907 (5.02, 2.90, 42.19 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.81, residual support = 35.9: * O T HA ASP- 76 - HB2 ASP- 76 2.75 +/- 0.16 99.585% * 99.3094% (1.00 10.00 2.81 35.87) = 100.000% kept T HA LEU 67 - QE LYS+ 66 7.09 +/- 0.64 0.399% * 0.0515% (0.05 10.00 0.02 10.20) = 0.000% T HA LEU 67 - QE LYS+ 33 13.70 +/- 2.20 0.013% * 0.0369% (0.04 10.00 0.02 0.02) = 0.000% T HA ASP- 76 - QE LYS+ 33 18.07 +/- 1.10 0.001% * 0.1481% (0.15 10.00 0.02 0.02) = 0.000% T HA ASP- 76 - QE LYS+ 66 20.65 +/- 0.71 0.001% * 0.2065% (0.21 10.00 0.02 0.02) = 0.000% T HA LEU 67 - HB2 ASP- 76 21.64 +/- 1.40 0.000% * 0.2476% (0.25 10.00 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 908 (2.90, 2.90, 42.19 ppm): 3 diagonal assignments: * HB2 ASP- 76 - HB2 ASP- 76 (1.00) kept QE LYS+ 66 - QE LYS+ 66 (0.05) kept QE LYS+ 33 - QE LYS+ 33 (0.03) kept Peak 909 (2.24, 2.90, 42.19 ppm): 24 chemical-shift based assignments, quality = 0.867, support = 2.81, residual support = 35.9: * O T HB3 ASP- 76 - HB2 ASP- 76 1.75 +/- 0.00 99.893% * 98.9845% (0.87 10.00 2.81 35.87) = 100.000% kept HB2 GLU- 29 - QE LYS+ 33 7.25 +/- 1.79 0.053% * 0.0130% (0.11 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - QE LYS+ 66 6.87 +/- 1.10 0.048% * 0.0089% (0.08 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB2 ASP- 76 13.87 +/- 1.18 0.000% * 0.0990% (0.87 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 ASP- 76 15.18 +/- 1.41 0.000% * 0.0872% (0.76 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB2 ASP- 76 11.47 +/- 1.08 0.002% * 0.0154% (0.14 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - QE LYS+ 33 12.36 +/- 1.38 0.001% * 0.0136% (0.12 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - QE LYS+ 66 13.23 +/- 1.02 0.001% * 0.0235% (0.21 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HB2 ASP- 76 14.25 +/- 0.37 0.000% * 0.0389% (0.34 1.00 0.02 0.02) = 0.000% T HB3 ASP- 76 - QE LYS+ 33 18.15 +/- 1.18 0.000% * 0.1476% (0.13 10.00 0.02 0.02) = 0.000% T HB3 ASP- 76 - QE LYS+ 66 22.52 +/- 0.83 0.000% * 0.2058% (0.18 10.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HB2 ASP- 76 21.39 +/- 0.50 0.000% * 0.1131% (0.99 1.00 0.02 0.02) = 0.000% HB2 MET 96 - QE LYS+ 33 14.29 +/- 0.89 0.000% * 0.0058% (0.05 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 ASP- 76 20.24 +/- 1.03 0.000% * 0.0428% (0.38 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - QE LYS+ 66 18.22 +/- 1.33 0.000% * 0.0190% (0.17 1.00 0.02 0.02) = 0.000% HB2 MET 96 - QE LYS+ 66 16.21 +/- 0.74 0.000% * 0.0081% (0.07 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HB2 ASP- 76 25.97 +/- 1.46 0.000% * 0.0914% (0.80 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - QE LYS+ 33 19.73 +/- 1.03 0.000% * 0.0169% (0.15 1.00 0.02 0.02) = 0.000% HG3 MET 92 - QE LYS+ 66 22.17 +/- 1.15 0.000% * 0.0206% (0.18 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - QE LYS+ 33 20.03 +/- 1.92 0.000% * 0.0064% (0.06 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - QE LYS+ 66 24.13 +/- 1.02 0.000% * 0.0181% (0.16 1.00 0.02 0.02) = 0.000% HG3 MET 92 - QE LYS+ 33 25.49 +/- 1.20 0.000% * 0.0148% (0.13 1.00 0.02 0.02) = 0.000% QG GLN 90 - QE LYS+ 33 22.09 +/- 1.29 0.000% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% QG GLN 90 - QE LYS+ 66 23.95 +/- 1.17 0.000% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.47 A violated in 0 structures by 0.00 A, kept. Peak 910 (5.02, 2.24, 42.19 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 3.0, residual support = 35.9: * O T HA ASP- 76 - HB3 ASP- 76 2.88 +/- 0.24 100.000% * 99.7513% (0.87 10.00 3.00 35.87) = 100.000% kept T HA LEU 67 - HB3 ASP- 76 22.74 +/- 1.28 0.000% * 0.2487% (0.22 10.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 911 (2.90, 2.24, 42.19 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 2.81, residual support = 35.9: * O T HB2 ASP- 76 - HB3 ASP- 76 1.75 +/- 0.00 99.365% * 99.3726% (0.87 10.00 2.81 35.87) = 100.000% kept HB2 ASP- 78 - HB3 ASP- 76 4.28 +/- 0.49 0.635% * 0.0722% (0.63 1.00 0.02 3.20) = 0.000% T QE LYS+ 33 - HB3 ASP- 76 18.15 +/- 1.18 0.000% * 0.2212% (0.19 10.00 0.02 0.02) = 0.000% T QE LYS+ 66 - HB3 ASP- 76 22.52 +/- 0.83 0.000% * 0.2212% (0.19 10.00 0.02 0.02) = 0.000% HB2 ASN 28 - HB3 ASP- 76 15.58 +/- 0.58 0.000% * 0.0153% (0.13 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HB3 ASP- 76 25.40 +/- 0.55 0.000% * 0.0974% (0.85 1.00 0.02 0.02) = 0.000% Distance limit 2.43 A violated in 0 structures by 0.00 A, kept. Peak 912 (2.24, 2.24, 42.19 ppm): 1 diagonal assignment: * HB3 ASP- 76 - HB3 ASP- 76 (0.75) kept Peak 913 (3.58, 3.58, 65.17 ppm): 1 diagonal assignment: * HA THR 77 - HA THR 77 (1.00) kept Peak 914 (4.28, 3.58, 65.17 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 37.8: * O T HB THR 77 - HA THR 77 2.51 +/- 0.05 99.466% * 99.3000% (1.00 10.00 3.00 37.77) = 100.000% kept HA GLU- 79 - HA THR 77 6.35 +/- 0.16 0.385% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% HA SER 85 - HA THR 77 7.99 +/- 0.47 0.103% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HA THR 77 10.35 +/- 0.16 0.020% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HA THR 77 10.33 +/- 0.40 0.021% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HA THR 77 15.13 +/- 1.08 0.002% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% HA ALA 57 - HA THR 77 14.84 +/- 0.96 0.003% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HA ILE 103 - HA THR 77 19.21 +/- 0.48 0.001% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% HA THR 39 - HA THR 77 24.31 +/- 0.19 0.000% * 0.0602% (0.61 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HA THR 77 23.91 +/- 1.48 0.000% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% HA MET 11 - HA THR 77 32.63 +/- 3.34 0.000% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% HA ALA 12 - HA THR 77 29.73 +/- 2.50 0.000% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 915 (1.30, 3.58, 65.17 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 37.8: * O T QG2 THR 77 - HA THR 77 2.44 +/- 0.08 99.942% * 99.7982% (1.00 10.00 3.00 37.77) = 100.000% kept QB ALA 88 - HA THR 77 9.02 +/- 0.28 0.040% * 0.0799% (0.80 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HA THR 77 10.67 +/- 0.79 0.017% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA THR 77 18.91 +/- 0.93 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA THR 77 24.79 +/- 0.51 0.000% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA THR 77 27.13 +/- 0.37 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 916 (3.58, 4.28, 68.30 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 37.8: * O T HA THR 77 - HB THR 77 2.51 +/- 0.05 99.957% * 99.9104% (1.00 10.00 3.00 37.77) = 100.000% kept HD2 PRO 93 - HB THR 77 9.60 +/- 0.72 0.037% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HB2 TRP 27 - HB THR 77 12.61 +/- 0.35 0.006% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 917 (4.28, 4.28, 68.30 ppm): 1 diagonal assignment: * HB THR 77 - HB THR 77 (1.00) kept Peak 918 (1.30, 4.28, 68.30 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.79, residual support = 37.8: * O T QG2 THR 77 - HB THR 77 2.15 +/- 0.01 99.962% * 99.5496% (1.00 10.00 2.79 37.77) = 100.000% kept QB ALA 88 - HB THR 77 8.17 +/- 0.38 0.035% * 0.0797% (0.80 1.00 0.02 0.02) = 0.000% T QG2 THR 23 - HB THR 77 12.65 +/- 0.80 0.003% * 0.2768% (0.28 10.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB THR 77 17.58 +/- 1.01 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB THR 77 25.96 +/- 0.51 0.000% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB THR 77 28.91 +/- 0.39 0.000% * 0.0446% (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 919 (3.58, 1.30, 23.34 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 37.8: * O T HA THR 77 - QG2 THR 77 2.44 +/- 0.08 99.710% * 99.9104% (1.00 10.00 3.00 37.77) = 100.000% kept HD2 PRO 93 - QG2 THR 77 6.70 +/- 0.54 0.267% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HB2 TRP 27 - QG2 THR 77 9.90 +/- 0.35 0.023% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 920 (4.28, 1.30, 23.34 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 2.79, residual support = 37.8: * O T HB THR 77 - QG2 THR 77 2.15 +/- 0.01 99.760% * 99.3000% (1.00 10.00 2.79 37.77) = 100.000% kept HA SER 85 - QG2 THR 77 7.23 +/- 0.51 0.077% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HA ASP- 44 - QG2 THR 77 7.19 +/- 0.13 0.072% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QG2 THR 77 7.48 +/- 0.10 0.057% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QG2 THR 77 9.29 +/- 0.46 0.016% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QG2 THR 77 10.66 +/- 0.87 0.008% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% HA ALA 57 - QG2 THR 77 10.58 +/- 0.80 0.008% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HA ILE 103 - QG2 THR 77 15.00 +/- 0.45 0.001% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% HA THR 39 - QG2 THR 77 19.87 +/- 0.19 0.000% * 0.0602% (0.61 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QG2 THR 77 20.07 +/- 1.23 0.000% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% HA MET 11 - QG2 THR 77 27.41 +/- 2.73 0.000% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% HA ALA 12 - QG2 THR 77 25.00 +/- 2.03 0.000% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.00 A, kept. Peak 921 (1.30, 1.30, 23.34 ppm): 1 diagonal assignment: * QG2 THR 77 - QG2 THR 77 (1.00) kept Peak 922 (4.83, 4.83, 56.44 ppm): 1 diagonal assignment: * HA ASP- 78 - HA ASP- 78 (1.00) kept Peak 923 (2.91, 4.83, 56.44 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.14, residual support = 38.4: * O T HB2 ASP- 78 - HA ASP- 78 2.78 +/- 0.21 99.233% * 99.6931% (1.00 10.00 3.14 38.41) = 99.999% kept HB2 ASP- 76 - HA ASP- 78 6.57 +/- 0.64 0.751% * 0.0724% (0.73 1.00 0.02 3.20) = 0.001% HB2 ASP- 86 - HA ASP- 78 12.33 +/- 0.47 0.014% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HA ASP- 78 18.37 +/- 0.31 0.001% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HA ASP- 78 22.19 +/- 1.12 0.000% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HA ASP- 78 22.24 +/- 1.20 0.000% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HA ASP- 78 30.04 +/- 0.48 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 924 (2.78, 4.83, 56.44 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.31, residual support = 38.4: * O T HB3 ASP- 78 - HA ASP- 78 2.87 +/- 0.15 99.900% * 99.8720% (1.00 10.00 2.31 38.41) = 100.000% kept QB CYS 50 - HA ASP- 78 9.85 +/- 0.42 0.063% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% QE LYS+ 74 - HA ASP- 78 11.44 +/- 1.26 0.037% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HA ASP- 78 26.07 +/- 0.74 0.000% * 0.0411% (0.41 1.00 0.02 0.02) = 0.000% QE LYS+ 121 - HA ASP- 78 24.41 +/- 1.60 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 925 (4.83, 2.91, 41.22 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.14, residual support = 38.4: * O T HA ASP- 78 - HB2 ASP- 78 2.78 +/- 0.21 99.790% * 99.8154% (1.00 10.00 3.14 38.41) = 100.000% kept HA LEU 80 - HB2 ASP- 78 8.25 +/- 0.33 0.175% * 0.0486% (0.49 1.00 0.02 0.27) = 0.000% HA THR 23 - HB2 ASP- 78 11.83 +/- 1.16 0.027% * 0.0866% (0.87 1.00 0.02 0.02) = 0.000% HB THR 23 - HB2 ASP- 78 14.48 +/- 1.27 0.008% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HA ASP- 105 - HB2 ASP- 78 24.46 +/- 0.57 0.000% * 0.0154% (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 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 = 2.55, residual support = 38.4: * O T HB3 ASP- 78 - HB2 ASP- 78 1.75 +/- 0.00 99.985% * 99.8720% (1.00 10.00 2.55 38.41) = 100.000% kept QB CYS 50 - HB2 ASP- 78 8.15 +/- 0.61 0.011% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% QE LYS+ 74 - HB2 ASP- 78 10.00 +/- 1.15 0.004% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 ASP- 78 25.21 +/- 0.71 0.000% * 0.0411% (0.41 1.00 0.02 0.02) = 0.000% QE LYS+ 121 - HB2 ASP- 78 23.89 +/- 1.60 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 = 38.4: * O T HA ASP- 78 - HB3 ASP- 78 2.87 +/- 0.15 99.685% * 99.8154% (1.00 10.00 2.31 38.41) = 100.000% kept HA LEU 80 - HB3 ASP- 78 7.82 +/- 0.30 0.271% * 0.0486% (0.49 1.00 0.02 0.27) = 0.000% HA THR 23 - HB3 ASP- 78 11.09 +/- 0.84 0.035% * 0.0866% (0.87 1.00 0.02 0.02) = 0.000% HB THR 23 - HB3 ASP- 78 13.73 +/- 0.99 0.009% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HA ASP- 105 - HB3 ASP- 78 25.51 +/- 0.60 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 929 (2.91, 2.78, 41.22 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 2.55, residual support = 38.4: * O T HB2 ASP- 78 - HB3 ASP- 78 1.75 +/- 0.00 99.566% * 99.6931% (1.00 10.00 2.55 38.41) = 100.000% kept HB2 ASP- 76 - HB3 ASP- 78 5.30 +/- 0.84 0.433% * 0.0724% (0.73 1.00 0.02 3.20) = 0.000% HB2 ASP- 86 - HB3 ASP- 78 14.23 +/- 0.42 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HB3 ASP- 78 18.84 +/- 0.44 0.000% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HB3 ASP- 78 21.76 +/- 1.15 0.000% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HB3 ASP- 78 20.89 +/- 1.48 0.000% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HB3 ASP- 78 29.49 +/- 0.75 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 = 4.27, residual support = 54.3: * O T HB2 GLU- 79 - HA GLU- 79 2.66 +/- 0.12 99.991% * 98.4729% (1.00 10.00 4.27 54.28) = 100.000% kept HG2 MET 92 - HA GLU- 79 15.17 +/- 1.44 0.004% * 0.0950% (0.97 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HA GLU- 79 15.03 +/- 0.74 0.003% * 0.0597% (0.61 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HA GLU- 79 17.17 +/- 1.21 0.002% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% T HG3 GLU- 36 - HA GLU- 79 26.10 +/- 0.77 0.000% * 0.9503% (0.97 10.00 0.02 0.02) = 0.000% QG GLU- 114 - HA GLU- 79 22.22 +/- 0.95 0.000% * 0.0976% (0.99 1.00 0.02 0.02) = 0.000% T QB MET 11 - HA GLU- 79 28.57 +/- 3.06 0.000% * 0.2455% (0.25 10.00 0.02 0.02) = 0.000% Distance limit 3.34 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 2.61 +/- 0.23 99.999% * 99.7507% (1.00 10.00 3.50 54.28) = 100.000% kept QG GLN 32 - HA GLU- 79 19.53 +/- 1.04 0.001% * 0.0865% (0.87 1.00 0.02 0.02) = 0.000% HB VAL 107 - HA GLU- 79 21.03 +/- 0.50 0.000% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB3 PHE 97 - HA GLU- 79 23.91 +/- 0.46 0.000% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HA GLU- 79 29.56 +/- 0.47 0.000% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HA GLU- 79 28.60 +/- 0.69 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 934 (4.27, 2.31, 31.53 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.27, residual support = 54.3: * O T HA GLU- 79 - HB2 GLU- 79 2.66 +/- 0.12 99.859% * 99.4064% (1.00 10.00 4.27 54.28) = 100.000% kept HB THR 77 - HB2 GLU- 79 8.17 +/- 0.15 0.123% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HA SER 85 - HB2 GLU- 79 13.47 +/- 0.39 0.007% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB2 GLU- 79 13.38 +/- 0.44 0.007% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB2 GLU- 79 15.63 +/- 1.15 0.003% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 GLU- 79 16.98 +/- 1.20 0.002% * 0.0940% (0.95 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 GLU- 79 23.15 +/- 0.54 0.000% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HA THR 39 - HB2 GLU- 79 25.22 +/- 0.51 0.000% * 0.0985% (0.99 1.00 0.02 0.02) = 0.000% HA MET 11 - HB2 GLU- 79 29.41 +/- 3.73 0.000% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 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 = 3.42, residual support = 54.3: * O T QG GLU- 79 - HB2 GLU- 79 2.39 +/- 0.07 99.999% * 99.7507% (1.00 10.00 3.42 54.28) = 100.000% kept QG GLN 32 - HB2 GLU- 79 18.84 +/- 0.98 0.000% * 0.0865% (0.87 1.00 0.02 0.02) = 0.000% HB VAL 107 - HB2 GLU- 79 19.51 +/- 0.67 0.000% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB3 PHE 97 - HB2 GLU- 79 22.43 +/- 0.69 0.000% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HB2 GLU- 79 26.82 +/- 0.77 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HB2 GLU- 79 28.44 +/- 0.50 0.000% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.02 A, kept. Peak 937 (4.27, 2.38, 37.37 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.5, residual support = 54.3: * O T HA GLU- 79 - QG GLU- 79 2.61 +/- 0.23 99.908% * 99.4064% (1.00 10.00 3.50 54.28) = 100.000% kept HB THR 77 - QG GLU- 79 8.89 +/- 0.13 0.071% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HA SER 85 - QG GLU- 79 12.46 +/- 0.15 0.009% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HA ASP- 44 - QG GLU- 79 13.09 +/- 0.42 0.007% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% HA ALA 57 - QG GLU- 79 15.64 +/- 1.09 0.003% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QG GLU- 79 17.39 +/- 1.08 0.001% * 0.0940% (0.95 1.00 0.02 0.02) = 0.000% HA ILE 103 - QG GLU- 79 21.09 +/- 0.48 0.000% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HA THR 39 - QG GLU- 79 22.33 +/- 0.52 0.000% * 0.0985% (0.99 1.00 0.02 0.02) = 0.000% HA MET 11 - QG GLU- 79 25.68 +/- 3.24 0.000% * 0.0563% (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 938 (2.31, 2.38, 37.37 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.42, residual support = 54.3: * O T HB2 GLU- 79 - QG GLU- 79 2.39 +/- 0.07 99.989% * 99.5443% (1.00 10.00 3.42 54.28) = 100.000% kept HG3 GLU- 25 - QG GLU- 79 11.80 +/- 0.75 0.008% * 0.0604% (0.61 1.00 0.02 0.02) = 0.000% HG2 MET 92 - QG GLU- 79 15.21 +/- 1.10 0.002% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - QG GLU- 79 16.60 +/- 1.03 0.001% * 0.0797% (0.80 1.00 0.02 0.02) = 0.000% QG GLU- 114 - QG GLU- 79 20.21 +/- 0.89 0.000% * 0.0987% (0.99 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - QG GLU- 79 21.23 +/- 0.71 0.000% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% QB MET 11 - QG GLU- 79 23.31 +/- 2.70 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.02 A, kept. Peak 939 (2.38, 2.38, 37.37 ppm): 1 diagonal assignment: * QG GLU- 79 - QG GLU- 79 (1.00) kept Peak 940 (4.81, 4.81, 52.21 ppm): 1 diagonal assignment: * HA LEU 80 - HA LEU 80 (1.00) kept Peak 942 (0.56, 4.81, 52.21 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 5.66, residual support = 84.3: * T QD1 LEU 80 - HA LEU 80 2.42 +/- 0.61 99.929% * 98.6414% (0.65 10.00 5.66 84.31) = 100.000% kept T QD2 LEU 98 - HA LEU 80 13.60 +/- 0.47 0.009% * 0.9864% (0.65 10.00 0.02 0.02) = 0.000% QD1 LEU 73 - HA LEU 80 10.10 +/- 0.37 0.048% * 0.0520% (0.34 1.00 0.02 0.02) = 0.000% QG2 VAL 41 - HA LEU 80 13.50 +/- 0.42 0.009% * 0.1274% (0.84 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HA LEU 80 18.41 +/- 0.46 0.001% * 0.1408% (0.92 1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HA LEU 80 16.29 +/- 0.48 0.003% * 0.0520% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.04 A, kept. Peak 943 (4.81, 1.41, 40.36 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.19, residual support = 84.3: * O HA LEU 80 - HB2 LEU 80 2.83 +/- 0.22 98.567% * 98.8516% (1.00 5.19 84.31) = 99.996% kept HA THR 23 - HB2 LEU 80 6.46 +/- 1.01 0.946% * 0.3048% (0.80 0.02 4.05) = 0.003% HA ASP- 78 - HB2 LEU 80 7.56 +/- 0.52 0.350% * 0.1853% (0.49 0.02 0.27) = 0.001% HB THR 23 - HB2 LEU 80 8.64 +/- 1.03 0.136% * 0.3674% (0.97 0.02 4.05) = 0.001% HA ASP- 105 - HB2 LEU 80 20.56 +/- 0.71 0.001% * 0.2909% (0.76 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 944 (1.41, 1.41, 40.36 ppm): 1 diagonal assignment: * HB2 LEU 80 - HB2 LEU 80 (1.00) kept Peak 945 (0.56, 1.41, 40.36 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 4.22, residual support = 84.3: * O T QD1 LEU 80 - HB2 LEU 80 2.61 +/- 0.23 99.872% * 97.5236% (0.65 10.00 4.22 84.31) = 100.000% kept T QG2 VAL 41 - HB2 LEU 80 11.82 +/- 0.28 0.013% * 1.2592% (0.84 10.00 0.02 0.02) = 0.000% T QD2 LEU 98 - HB2 LEU 80 11.82 +/- 0.43 0.013% * 0.9752% (0.65 10.00 0.02 0.02) = 0.000% QD1 LEU 73 - HB2 LEU 80 8.54 +/- 0.33 0.096% * 0.0514% (0.34 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HB2 LEU 80 16.26 +/- 0.66 0.002% * 0.1392% (0.92 1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HB2 LEU 80 14.13 +/- 0.68 0.004% * 0.0514% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.02 A, kept. Peak 946 (4.81, 0.56, 25.66 ppm): 10 chemical-shift based assignments, quality = 0.645, support = 5.61, residual support = 83.4: * T HA LEU 80 - QD1 LEU 80 2.42 +/- 0.61 79.895% * 94.4486% (0.65 10.00 5.66 84.31) = 98.864% kept HA THR 23 - QD1 LEU 80 3.72 +/- 0.98 18.671% * 4.6374% (0.52 1.00 1.23 4.05) = 1.134% kept HB THR 23 - QD1 LEU 80 5.54 +/- 0.78 1.104% * 0.0911% (0.62 1.00 0.02 4.05) = 0.001% HA ASP- 78 - QD1 LEU 80 7.27 +/- 0.55 0.217% * 0.0460% (0.31 1.00 0.02 0.27) = 0.000% HA ASP- 105 - QD2 LEU 98 8.56 +/- 0.26 0.096% * 0.0414% (0.28 1.00 0.02 1.52) = 0.000% T HA LEU 80 - QD2 LEU 98 13.60 +/- 0.47 0.006% * 0.5414% (0.37 10.00 0.02 0.02) = 0.000% HB THR 23 - QD2 LEU 98 14.63 +/- 0.55 0.004% * 0.0522% (0.36 1.00 0.02 0.02) = 0.000% HA THR 23 - QD2 LEU 98 14.47 +/- 0.49 0.004% * 0.0434% (0.30 1.00 0.02 0.02) = 0.000% HA ASP- 105 - QD1 LEU 80 18.42 +/- 0.99 0.002% * 0.0722% (0.49 1.00 0.02 0.02) = 0.000% HA ASP- 78 - QD2 LEU 98 17.08 +/- 0.37 0.001% * 0.0264% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.02 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 = 105.0: * O T QB LYS+ 81 - HA LYS+ 81 2.36 +/- 0.04 99.914% * 97.5498% (1.00 10.00 4.97 105.05) = 100.000% kept HB3 GLN 90 - HA LYS+ 81 7.96 +/- 0.42 0.073% * 0.0967% (0.99 1.00 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HA LYS+ 81 19.27 +/- 1.35 0.000% * 0.8462% (0.87 10.00 0.02 0.02) = 0.000% HB2 MET 92 - HA LYS+ 81 12.06 +/- 1.85 0.008% * 0.0243% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA LYS+ 81 15.77 +/- 0.75 0.001% * 0.0973% (1.00 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HA LYS+ 81 17.44 +/- 0.96 0.001% * 0.1505% (0.15 10.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA LYS+ 81 15.54 +/- 0.38 0.001% * 0.0366% (0.38 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA LYS+ 81 18.16 +/- 1.14 0.001% * 0.0708% (0.73 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA LYS+ 81 19.19 +/- 0.51 0.000% * 0.0941% (0.97 1.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HA LYS+ 81 29.24 +/- 1.31 0.000% * 0.7811% (0.80 10.00 0.02 0.02) = 0.000% HB ILE 103 - HA LYS+ 81 20.93 +/- 0.78 0.000% * 0.0815% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA LYS+ 81 23.07 +/- 0.74 0.000% * 0.0875% (0.90 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA LYS+ 81 28.68 +/- 0.34 0.000% * 0.0552% (0.57 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA LYS+ 81 24.28 +/- 0.81 0.000% * 0.0132% (0.14 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA LYS+ 81 29.61 +/- 0.89 0.000% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.67 A violated in 0 structures by 0.00 A, kept. Peak 951 (1.56, 4.10, 60.05 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.12, residual support = 105.0: * O T QG LYS+ 81 - HA LYS+ 81 2.43 +/- 0.06 99.995% * 98.1658% (1.00 10.00 5.12 105.05) = 100.000% kept T HG2 LYS+ 106 - HA LYS+ 81 18.51 +/- 1.12 0.001% * 0.9730% (0.99 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - HA LYS+ 81 21.22 +/- 0.60 0.000% * 0.8199% (0.84 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HA LYS+ 81 13.18 +/- 0.78 0.004% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 81 21.35 +/- 0.81 0.000% * 0.0194% (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 952 (1.77, 4.10, 60.05 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 105.0: * T QD LYS+ 81 - HA LYS+ 81 3.70 +/- 0.62 99.937% * 99.7569% (1.00 10.00 3.44 105.05) = 100.000% kept HB VAL 43 - HA LYS+ 81 13.40 +/- 0.40 0.059% * 0.0989% (0.99 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HA LYS+ 81 25.41 +/- 0.53 0.001% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HA LYS+ 81 23.05 +/- 0.83 0.002% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.04 A, kept. Peak 953 (3.11, 4.10, 60.05 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 105.0: * T QE LYS+ 81 - HA LYS+ 81 3.54 +/- 0.60 99.954% * 99.9825% (1.00 10.00 3.44 105.05) = 100.000% kept HB3 TRP 49 - HA LYS+ 81 13.39 +/- 0.56 0.046% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 4.90 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 = 105.0: * O T HA LYS+ 81 - QB LYS+ 81 2.36 +/- 0.04 99.892% * 98.7606% (1.00 10.00 4.97 105.05) = 100.000% kept T HA ARG+ 54 - HB3 PRO 52 7.55 +/- 0.33 0.097% * 0.0733% (0.07 10.00 0.02 0.02) = 0.000% T HA ARG+ 54 - QB LYS+ 81 18.82 +/- 0.68 0.000% * 0.6389% (0.65 10.00 0.02 0.02) = 0.000% T HA LEU 115 - HB3 PRO 52 12.09 +/- 1.48 0.007% * 0.0175% (0.02 10.00 0.02 0.02) = 0.000% T HA LYS+ 81 - HB3 PRO 52 17.44 +/- 0.96 0.001% * 0.1133% (0.11 10.00 0.02 0.02) = 0.000% HA ASN 28 - QB LYS+ 81 13.53 +/- 0.28 0.003% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% T HA LEU 115 - QB LYS+ 81 21.98 +/- 0.62 0.000% * 0.1524% (0.15 10.00 0.02 0.02) = 0.000% HA GLU- 36 - QB LYS+ 81 24.58 +/- 0.20 0.000% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% T HA LYS+ 66 - HB3 PRO 52 22.22 +/- 1.45 0.000% * 0.0175% (0.02 10.00 0.02 0.02) = 0.000% HA ALA 124 - QB LYS+ 81 31.30 +/- 0.71 0.000% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - QB LYS+ 81 27.55 +/- 0.31 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 124 - HB3 PRO 52 27.03 +/- 1.66 0.000% * 0.0087% (0.09 1.00 0.02 0.02) = 0.000% HA ASN 28 - HB3 PRO 52 24.34 +/- 0.52 0.000% * 0.0020% (0.02 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HB3 PRO 52 33.18 +/- 0.81 0.000% * 0.0111% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 2.91 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 = 5.16, residual support = 105.0: * O T QG LYS+ 81 - QB LYS+ 81 2.10 +/- 0.03 99.972% * 97.8497% (1.00 10.00 5.16 105.05) = 100.000% kept T HG2 LYS+ 106 - QB LYS+ 81 18.54 +/- 0.98 0.000% * 0.9698% (0.99 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QB LYS+ 81 20.17 +/- 0.59 0.000% * 0.8173% (0.84 10.00 0.02 0.02) = 0.000% T QG LYS+ 81 - HB3 PRO 52 16.31 +/- 1.00 0.000% * 0.1122% (0.11 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB3 PRO 52 8.95 +/- 1.21 0.022% * 0.0022% (0.02 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 106 - HB3 PRO 52 16.62 +/- 1.00 0.000% * 0.1113% (0.11 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QB LYS+ 81 13.78 +/- 0.65 0.001% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HB3 PRO 52 12.28 +/- 0.93 0.003% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - HB3 PRO 52 27.38 +/- 1.16 0.000% * 0.0938% (0.10 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QB LYS+ 81 21.20 +/- 0.76 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.48 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 = 105.0: * O T QD LYS+ 81 - QB LYS+ 81 2.33 +/- 0.11 99.996% * 99.6151% (1.00 10.00 3.74 105.05) = 100.000% kept HB VAL 43 - QB LYS+ 81 14.02 +/- 0.32 0.002% * 0.0987% (0.99 1.00 0.02 0.02) = 0.000% T QD LYS+ 81 - HB3 PRO 52 16.78 +/- 1.43 0.001% * 0.1143% (0.11 10.00 0.02 0.02) = 0.000% HB VAL 43 - HB3 PRO 52 16.59 +/- 0.75 0.001% * 0.0113% (0.11 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - QB LYS+ 81 24.56 +/- 0.42 0.000% * 0.0994% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QB LYS+ 81 22.18 +/- 0.69 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HB3 PRO 52 25.23 +/- 1.12 0.000% * 0.0114% (0.11 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HB3 PRO 52 22.47 +/- 1.24 0.000% * 0.0051% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.01 A, kept. Peak 958 (3.11, 1.87, 32.96 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.74, residual support = 105.0: * QE LYS+ 81 - QB LYS+ 81 2.14 +/- 0.37 99.984% * 99.8347% (1.00 3.74 105.05) = 100.000% kept HB3 TRP 49 - QB LYS+ 81 12.94 +/- 0.57 0.004% * 0.0934% (0.18 0.02 0.02) = 0.000% HB3 TRP 49 - HB3 PRO 52 10.67 +/- 1.39 0.011% * 0.0107% (0.02 0.02 2.39) = 0.000% QE LYS+ 81 - HB3 PRO 52 16.62 +/- 1.29 0.001% * 0.0612% (0.11 0.02 0.02) = 0.000% Distance limit 4.72 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 = 5.12, residual support = 105.0: * O T HA LYS+ 81 - QG LYS+ 81 2.43 +/- 0.06 99.854% * 98.8267% (1.00 10.00 5.12 105.05) = 100.000% kept HA GLU- 36 - HG2 LYS+ 33 8.19 +/- 0.45 0.074% * 0.0464% (0.47 1.00 0.02 0.02) = 0.000% HA ASN 28 - HG2 LYS+ 33 8.93 +/- 0.48 0.043% * 0.0083% (0.08 1.00 0.02 0.02) = 0.000% T HA LYS+ 81 - HG2 LYS+ 106 18.51 +/- 1.12 0.001% * 0.2174% (0.22 10.00 0.02 0.02) = 0.000% T HA LYS+ 81 - HG2 LYS+ 33 21.22 +/- 0.60 0.000% * 0.4732% (0.48 10.00 0.02 0.02) = 0.000% HA LEU 115 - HG2 LYS+ 106 10.24 +/- 0.64 0.020% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - QG LYS+ 81 17.14 +/- 0.74 0.001% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% HA ASN 28 - QG LYS+ 81 13.89 +/- 0.31 0.003% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HA ALA 124 - HG2 LYS+ 33 20.85 +/- 2.36 0.000% * 0.0362% (0.37 1.00 0.02 0.02) = 0.000% HA ALA 124 - HG2 LYS+ 106 18.13 +/- 0.90 0.001% * 0.0166% (0.17 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QG LYS+ 81 24.86 +/- 0.27 0.000% * 0.0969% (0.98 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HG2 LYS+ 106 20.02 +/- 1.38 0.000% * 0.0141% (0.14 1.00 0.02 0.02) = 0.000% HA ASN 28 - HG2 LYS+ 106 16.28 +/- 1.31 0.001% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HG2 LYS+ 33 18.17 +/- 1.44 0.001% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HG2 LYS+ 106 21.71 +/- 0.94 0.000% * 0.0213% (0.22 1.00 0.02 0.02) = 0.000% HA LEU 115 - QG LYS+ 81 21.26 +/- 0.65 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HG2 LYS+ 33 25.48 +/- 1.53 0.000% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% HA ALA 124 - QG LYS+ 81 30.85 +/- 0.72 0.000% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% HA LEU 115 - HG2 LYS+ 33 21.92 +/- 1.30 0.000% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HG2 LYS+ 106 20.23 +/- 1.03 0.000% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - QG LYS+ 81 26.46 +/- 0.31 0.000% * 0.0152% (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 960 (1.87, 1.56, 25.02 ppm): 45 chemical-shift based assignments, quality = 0.81, support = 5.28, residual support = 119.0: * O T QB LYS+ 81 - QG LYS+ 81 2.10 +/- 0.03 43.359% * 57.8388% (1.00 10.00 5.16 105.05) = 69.025% kept O T QB LYS+ 33 - HG2 LYS+ 33 2.24 +/- 0.07 29.216% * 26.7248% (0.46 10.00 5.67 156.28) = 21.490% kept O T QB LYS+ 106 - HG2 LYS+ 106 2.27 +/- 0.09 27.139% * 12.6979% (0.22 10.00 5.30 135.72) = 9.485% kept HB ILE 103 - HG2 LYS+ 106 5.95 +/- 0.66 0.110% * 0.0106% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 LYS+ 33 5.85 +/- 0.45 0.102% * 0.0104% (0.18 1.00 0.02 0.13) = 0.000% HB3 GLN 90 - QG LYS+ 81 8.12 +/- 0.65 0.014% * 0.0573% (0.99 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 106 6.53 +/- 0.38 0.052% * 0.0114% (0.20 1.00 0.02 19.58) = 0.000% T QB LYS+ 106 - QG LYS+ 81 15.98 +/- 0.68 0.000% * 0.5771% (1.00 10.00 0.02 0.02) = 0.000% T QB LYS+ 33 - QG LYS+ 81 18.06 +/- 0.50 0.000% * 0.5582% (0.97 10.00 0.02 0.02) = 0.000% T QB LYS+ 106 - HG2 LYS+ 33 17.45 +/- 0.85 0.000% * 0.2763% (0.48 10.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 LYS+ 33 11.43 +/- 1.22 0.002% * 0.0157% (0.27 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QG LYS+ 81 12.12 +/- 1.59 0.002% * 0.0144% (0.25 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - QG LYS+ 81 16.31 +/- 1.00 0.000% * 0.0892% (0.15 10.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HG2 LYS+ 106 17.57 +/- 1.13 0.000% * 0.1228% (0.21 10.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 LYS+ 33 20.17 +/- 0.59 0.000% * 0.2769% (0.48 10.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 LYS+ 106 18.54 +/- 0.98 0.000% * 0.1273% (0.22 10.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 33 15.10 +/- 1.61 0.000% * 0.0222% (0.38 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG LYS+ 81 17.19 +/- 1.31 0.000% * 0.0502% (0.87 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QG LYS+ 81 14.88 +/- 0.37 0.000% * 0.0217% (0.38 1.00 0.02 0.02) = 0.000% HB ILE 56 - QG LYS+ 81 17.18 +/- 1.04 0.000% * 0.0420% (0.73 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 106 14.22 +/- 1.15 0.001% * 0.0092% (0.16 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HG2 LYS+ 106 16.62 +/- 1.00 0.000% * 0.0196% (0.03 10.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 106 12.93 +/- 0.79 0.001% * 0.0032% (0.05 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG2 LYS+ 33 18.21 +/- 0.98 0.000% * 0.0231% (0.40 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 33 19.12 +/- 1.52 0.000% * 0.0248% (0.43 1.00 0.02 0.02) = 0.000% HB ILE 103 - QG LYS+ 81 20.98 +/- 0.67 0.000% * 0.0483% (0.84 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 106 17.40 +/- 1.22 0.000% * 0.0126% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QG LYS+ 81 22.57 +/- 0.61 0.000% * 0.0519% (0.90 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 LYS+ 106 17.02 +/- 1.34 0.000% * 0.0048% (0.08 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 106 20.29 +/- 2.48 0.000% * 0.0102% (0.18 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 LYS+ 106 19.05 +/- 0.78 0.000% * 0.0072% (0.12 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 106 21.54 +/- 1.26 0.000% * 0.0110% (0.19 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 33 23.69 +/- 1.12 0.000% * 0.0201% (0.35 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QG LYS+ 81 27.22 +/- 0.97 0.000% * 0.0463% (0.80 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HG2 LYS+ 33 27.38 +/- 1.16 0.000% * 0.0427% (0.07 10.00 0.02 0.02) = 0.000% HG LEU 123 - HG2 LYS+ 106 16.71 +/- 0.86 0.000% * 0.0020% (0.03 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG LYS+ 81 27.25 +/- 0.27 0.000% * 0.0327% (0.57 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 33 26.57 +/- 0.63 0.000% * 0.0274% (0.47 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG2 LYS+ 33 20.53 +/- 1.92 0.000% * 0.0043% (0.07 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 33 27.00 +/- 1.72 0.000% * 0.0240% (0.42 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG LYS+ 81 22.33 +/- 0.78 0.000% * 0.0078% (0.14 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 106 19.27 +/- 1.07 0.000% * 0.0017% (0.03 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 33 24.63 +/- 1.05 0.000% * 0.0069% (0.12 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 33 23.91 +/- 1.44 0.000% * 0.0037% (0.06 1.00 0.02 0.02) = 0.000% HG LEU 123 - QG LYS+ 81 27.87 +/- 0.66 0.000% * 0.0089% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.41 A violated in 0 structures by 0.00 A, kept. Peak 961 (1.56, 1.56, 25.02 ppm): 3 diagonal assignments: * QG LYS+ 81 - QG LYS+ 81 (1.00) kept HG2 LYS+ 33 - HG2 LYS+ 33 (0.40) kept HG2 LYS+ 106 - HG2 LYS+ 106 (0.22) kept Peak 962 (1.77, 1.56, 25.02 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 3.99, residual support = 105.0: * O T QD LYS+ 81 - QG LYS+ 81 2.05 +/- 0.02 99.945% * 98.8994% (1.00 10.00 3.99 105.05) = 100.000% kept HB VAL 43 - HG2 LYS+ 106 8.07 +/- 1.26 0.045% * 0.0216% (0.22 1.00 0.02 0.02) = 0.000% HB VAL 43 - QG LYS+ 81 13.88 +/- 0.32 0.001% * 0.0980% (0.99 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HG2 LYS+ 106 11.38 +/- 0.56 0.004% * 0.0217% (0.22 1.00 0.02 0.02) = 0.000% HB VAL 43 - HG2 LYS+ 33 13.13 +/- 0.96 0.002% * 0.0469% (0.47 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG2 LYS+ 33 13.34 +/- 1.93 0.002% * 0.0212% (0.21 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HG2 LYS+ 33 14.67 +/- 1.53 0.001% * 0.0472% (0.48 1.00 0.02 0.02) = 0.000% T QD LYS+ 81 - HG2 LYS+ 33 21.41 +/- 0.61 0.000% * 0.4735% (0.48 10.00 0.02 0.02) = 0.000% T QD LYS+ 81 - HG2 LYS+ 106 19.82 +/- 1.24 0.000% * 0.2176% (0.22 10.00 0.02 0.02) = 0.000% HB3 GLN 17 - QG LYS+ 81 20.84 +/- 0.73 0.000% * 0.0443% (0.45 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - QG LYS+ 81 24.65 +/- 0.46 0.000% * 0.0987% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG2 LYS+ 106 22.66 +/- 1.41 0.000% * 0.0098% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 963 (3.11, 1.56, 25.02 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.99, residual support = 105.0: * O QE LYS+ 81 - QG LYS+ 81 2.33 +/- 0.09 99.991% * 99.5029% (1.00 3.99 105.05) = 100.000% kept HB3 TRP 49 - QG LYS+ 81 11.30 +/- 0.51 0.008% * 0.0874% (0.18 0.02 0.02) = 0.000% QE LYS+ 81 - HG2 LYS+ 33 21.77 +/- 1.05 0.000% * 0.2389% (0.48 0.02 0.02) = 0.000% QE LYS+ 81 - HG2 LYS+ 106 19.40 +/- 1.44 0.000% * 0.1098% (0.22 0.02 0.02) = 0.000% HB3 TRP 49 - HG2 LYS+ 106 23.15 +/- 1.06 0.000% * 0.0192% (0.04 0.02 0.02) = 0.000% HB3 TRP 49 - HG2 LYS+ 33 29.01 +/- 0.83 0.000% * 0.0418% (0.08 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 964 (4.10, 1.77, 29.62 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 105.0: * T HA LYS+ 81 - QD LYS+ 81 3.70 +/- 0.62 99.957% * 99.7133% (1.00 10.00 3.44 105.05) = 100.000% kept HA ARG+ 54 - QD LYS+ 81 17.74 +/- 0.96 0.010% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HA ASN 28 - QD LYS+ 81 15.34 +/- 0.36 0.028% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QD LYS+ 81 26.29 +/- 0.30 0.001% * 0.0977% (0.98 1.00 0.02 0.02) = 0.000% HA LEU 115 - QD LYS+ 81 22.32 +/- 1.16 0.002% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 124 - QD LYS+ 81 32.19 +/- 0.98 0.000% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - QD LYS+ 81 27.74 +/- 0.66 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.02 A, kept. Peak 965 (1.87, 1.77, 29.62 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 3.74, residual support = 105.0: * O T QB LYS+ 81 - QD LYS+ 81 2.33 +/- 0.11 99.839% * 98.9997% (1.00 10.00 3.74 105.05) = 100.000% kept HB3 GLN 90 - QD LYS+ 81 8.16 +/- 1.54 0.148% * 0.0981% (0.99 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 81 12.69 +/- 2.24 0.008% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - QD LYS+ 81 16.78 +/- 1.43 0.001% * 0.1528% (0.15 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - QD LYS+ 81 16.96 +/- 1.15 0.001% * 0.0988% (1.00 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD LYS+ 81 17.66 +/- 1.55 0.001% * 0.0859% (0.87 1.00 0.02 0.02) = 0.000% HB ILE 56 - QD LYS+ 81 17.99 +/- 1.47 0.001% * 0.0719% (0.73 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QD LYS+ 81 16.38 +/- 0.47 0.001% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QD LYS+ 81 19.38 +/- 0.52 0.000% * 0.0955% (0.97 1.00 0.02 0.02) = 0.000% HB ILE 103 - QD LYS+ 81 22.16 +/- 1.06 0.000% * 0.0827% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QD LYS+ 81 23.77 +/- 1.11 0.000% * 0.0888% (0.90 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QD LYS+ 81 28.61 +/- 1.18 0.000% * 0.0793% (0.80 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QD LYS+ 81 28.71 +/- 0.40 0.000% * 0.0560% (0.57 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QD LYS+ 81 23.24 +/- 0.94 0.000% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% HG LEU 123 - QD LYS+ 81 29.12 +/- 1.25 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.01 A, kept. Peak 966 (1.56, 1.77, 29.62 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.99, residual support = 105.0: * O T QG LYS+ 81 - QD LYS+ 81 2.05 +/- 0.02 99.998% * 98.1658% (1.00 10.00 3.99 105.05) = 100.000% kept T HG2 LYS+ 106 - QD LYS+ 81 19.82 +/- 1.24 0.000% * 0.9730% (0.99 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QD LYS+ 81 21.41 +/- 0.61 0.000% * 0.8199% (0.84 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD LYS+ 81 13.47 +/- 0.88 0.001% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 81 21.39 +/- 1.47 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 = 105.0: * O QE LYS+ 81 - QD LYS+ 81 2.10 +/- 0.02 99.994% * 99.8834% (1.00 3.00 105.05) = 100.000% kept HB3 TRP 49 - QD LYS+ 81 11.10 +/- 1.11 0.006% * 0.1166% (0.18 0.02 0.02) = 0.000% Distance limit 3.28 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 = 105.0: * T HA LYS+ 81 - QE LYS+ 81 3.54 +/- 0.60 99.969% * 99.7133% (1.00 10.00 3.44 105.05) = 100.000% kept HA ARG+ 54 - QE LYS+ 81 17.97 +/- 1.27 0.007% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HA ASN 28 - QE LYS+ 81 15.49 +/- 0.93 0.021% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QE LYS+ 81 26.49 +/- 0.95 0.001% * 0.0977% (0.98 1.00 0.02 0.02) = 0.000% HA LEU 115 - QE LYS+ 81 22.19 +/- 1.23 0.002% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 124 - QE LYS+ 81 32.19 +/- 1.27 0.000% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - QE LYS+ 81 28.04 +/- 1.08 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.08 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 2.71 +/- 0.14 98.942% * 97.1708% (0.95 10.00 2.96 34.86) = 99.999% kept T HB2 SER 82 - HA GLU- 25 8.65 +/- 0.55 0.107% * 0.3148% (0.31 10.00 0.02 0.02) = 0.000% HA GLU- 29 - HA GLU- 25 6.21 +/- 0.25 0.726% * 0.0289% (0.28 1.00 0.02 0.15) = 0.000% HA ALA 88 - HA SER 82 7.83 +/- 0.18 0.175% * 0.0785% (0.76 1.00 0.02 0.02) = 0.000% T HA SER 48 - HA SER 82 16.06 +/- 0.59 0.002% * 0.9717% (0.95 10.00 0.02 0.02) = 0.000% HA GLN 32 - HA GLU- 25 10.56 +/- 0.28 0.030% * 0.0242% (0.24 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HA GLU- 25 12.85 +/- 0.30 0.009% * 0.0242% (0.24 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HA SER 82 16.10 +/- 0.34 0.002% * 0.0891% (0.87 1.00 0.02 0.02) = 0.000% T HA SER 48 - HA GLU- 25 21.10 +/- 0.71 0.000% * 0.3148% (0.31 10.00 0.02 0.02) = 0.000% T HA VAL 70 - HA GLU- 25 19.92 +/- 0.41 0.001% * 0.1368% (0.13 10.00 0.02 0.02) = 0.000% T HA VAL 70 - HA SER 82 24.72 +/- 0.41 0.000% * 0.4223% (0.41 10.00 0.02 0.02) = 0.000% HA GLN 32 - HA SER 82 18.56 +/- 0.35 0.001% * 0.0746% (0.73 1.00 0.02 0.02) = 0.000% HA VAL 18 - HA SER 82 20.95 +/- 0.46 0.000% * 0.0921% (0.90 1.00 0.02 0.02) = 0.000% HA VAL 18 - HA GLU- 25 17.66 +/- 0.29 0.001% * 0.0298% (0.29 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HA SER 82 19.65 +/- 1.05 0.001% * 0.0540% (0.53 1.00 0.02 0.02) = 0.000% HA ALA 88 - HA GLU- 25 17.25 +/- 0.65 0.002% * 0.0254% (0.25 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HA SER 82 21.72 +/- 0.40 0.000% * 0.0746% (0.73 1.00 0.02 0.02) = 0.000% HA GLN 116 - HA SER 82 28.77 +/- 0.60 0.000% * 0.0422% (0.41 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HA GLU- 25 25.82 +/- 0.97 0.000% * 0.0175% (0.17 1.00 0.02 0.02) = 0.000% HA GLN 116 - HA GLU- 25 30.05 +/- 0.61 0.000% * 0.0137% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 2.82 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 2.98 +/- 0.04 99.586% * 98.8194% (1.00 10.00 2.00 34.86) = 99.999% kept T HB3 SER 82 - HA GLU- 25 8.30 +/- 0.51 0.233% * 0.3201% (0.32 10.00 0.02 0.02) = 0.001% HA ILE 89 - HA SER 82 10.26 +/- 0.28 0.061% * 0.0679% (0.69 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA GLU- 25 9.39 +/- 0.30 0.104% * 0.0181% (0.18 1.00 0.02 0.02) = 0.000% T HB2 CYS 53 - HA SER 82 19.23 +/- 0.75 0.001% * 0.1956% (0.20 10.00 0.02 0.02) = 0.000% HA GLN 30 - HA SER 82 17.65 +/- 0.41 0.002% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% HB THR 39 - HA GLU- 25 17.04 +/- 0.35 0.003% * 0.0267% (0.27 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HA SER 82 20.80 +/- 1.33 0.001% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HA GLU- 25 17.44 +/- 0.63 0.003% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA GLU- 25 18.32 +/- 0.69 0.002% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HB THR 39 - HA SER 82 23.70 +/- 0.38 0.000% * 0.0825% (0.84 1.00 0.02 0.02) = 0.000% QB SER 13 - HA GLU- 25 21.21 +/- 2.33 0.001% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% T HB2 CYS 53 - HA GLU- 25 23.83 +/- 0.86 0.000% * 0.0634% (0.06 10.00 0.02 0.02) = 0.000% HB3 SER 37 - HA SER 82 25.33 +/- 0.60 0.000% * 0.0679% (0.69 1.00 0.02 0.02) = 0.000% QB SER 13 - HA SER 82 27.65 +/- 1.76 0.000% * 0.0857% (0.87 1.00 0.02 0.02) = 0.000% HB THR 118 - HA SER 82 24.78 +/- 0.64 0.000% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HA GLU- 25 27.36 +/- 1.09 0.000% * 0.0207% (0.21 1.00 0.02 0.02) = 0.000% HB THR 118 - HA GLU- 25 26.22 +/- 0.42 0.000% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 977 (4.20, 3.99, 61.93 ppm): 15 chemical-shift based assignments, quality = 0.946, support = 2.96, residual support = 34.9: * O T HA SER 82 - HB2 SER 82 2.71 +/- 0.14 99.793% * 97.8439% (0.95 10.00 2.96 34.86) = 99.999% kept T HA GLU- 25 - HB2 SER 82 8.65 +/- 0.55 0.108% * 0.5935% (0.57 10.00 0.02 0.02) = 0.001% T HA SER 82 - HA SER 48 16.06 +/- 0.59 0.002% * 0.5372% (0.52 10.00 0.02 0.02) = 0.000% HA CYS 53 - HA SER 48 9.55 +/- 0.92 0.070% * 0.0094% (0.09 1.00 0.02 0.02) = 0.000% T HA GLU- 25 - HA SER 48 21.10 +/- 0.71 0.000% * 0.3259% (0.32 10.00 0.02 0.02) = 0.000% HA ILE 19 - HA VAL 70 12.55 +/- 0.54 0.011% * 0.0128% (0.12 1.00 0.02 0.02) = 0.000% T HA GLU- 25 - HA VAL 70 19.92 +/- 0.41 0.001% * 0.2061% (0.20 10.00 0.02 0.02) = 0.000% HA ASP- 62 - HA VAL 70 12.82 +/- 0.41 0.009% * 0.0094% (0.09 1.00 0.02 0.02) = 0.000% T HA SER 82 - HA VAL 70 24.72 +/- 0.41 0.000% * 0.3397% (0.33 10.00 0.02 0.02) = 0.000% HA ILE 19 - HA SER 48 15.94 +/- 0.84 0.003% * 0.0202% (0.19 1.00 0.02 0.02) = 0.000% HA ILE 19 - HB2 SER 82 18.04 +/- 0.57 0.001% * 0.0367% (0.36 1.00 0.02 0.02) = 0.000% HA ASP- 62 - HA SER 48 19.78 +/- 0.81 0.001% * 0.0149% (0.14 1.00 0.02 0.02) = 0.000% HA CYS 53 - HB2 SER 82 20.58 +/- 0.72 0.001% * 0.0171% (0.17 1.00 0.02 0.02) = 0.000% HA CYS 53 - HA VAL 70 20.53 +/- 0.52 0.001% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% HA ASP- 62 - HB2 SER 82 27.39 +/- 0.69 0.000% * 0.0272% (0.26 1.00 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 978 (3.99, 3.99, 61.93 ppm): 3 diagonal assignments: * HB2 SER 82 - HB2 SER 82 (0.89) kept HA SER 48 - HA SER 48 (0.49) kept HA VAL 70 - HA VAL 70 (0.14) kept Peak 979 (3.85, 3.99, 61.93 ppm): 27 chemical-shift based assignments, quality = 0.946, support = 2.38, residual support = 34.9: * O T HB3 SER 82 - HB2 SER 82 1.75 +/- 0.00 99.762% * 96.7159% (0.95 10.00 2.38 34.86) = 100.000% kept HB THR 39 - HA VAL 70 5.10 +/- 0.35 0.184% * 0.0281% (0.27 1.00 0.02 0.02) = 0.000% T HB3 SER 37 - HA VAL 70 7.99 +/- 0.43 0.012% * 0.2307% (0.23 10.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HA SER 48 9.56 +/- 0.56 0.004% * 0.3435% (0.34 10.00 0.02 0.02) = 0.000% HB2 CYS 53 - HA SER 48 7.03 +/- 0.89 0.034% * 0.0105% (0.10 1.00 0.02 0.02) = 0.000% T QB SER 13 - HA VAL 70 13.99 +/- 1.77 0.001% * 0.2913% (0.28 10.00 0.02 0.02) = 0.000% T HB3 SER 82 - HA SER 48 16.14 +/- 0.90 0.000% * 0.5310% (0.52 10.00 0.02 0.02) = 0.000% HA ILE 89 - HB2 SER 82 11.98 +/- 0.28 0.001% * 0.0664% (0.65 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA VAL 70 11.61 +/- 0.39 0.001% * 0.0190% (0.19 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA SER 48 13.59 +/- 0.45 0.000% * 0.0365% (0.36 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HB2 SER 82 22.04 +/- 1.18 0.000% * 0.6257% (0.61 10.00 0.02 0.02) = 0.000% HA GLN 30 - HB2 SER 82 15.68 +/- 0.61 0.000% * 0.0548% (0.54 1.00 0.02 0.02) = 0.000% T HB3 SER 82 - HA VAL 70 22.89 +/- 0.51 0.000% * 0.3358% (0.33 10.00 0.02 0.02) = 0.000% HB THR 118 - HA VAL 70 14.13 +/- 0.82 0.000% * 0.0104% (0.10 1.00 0.02 0.02) = 0.000% HB THR 39 - HB2 SER 82 22.22 +/- 0.67 0.000% * 0.0808% (0.79 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HA VAL 70 26.31 +/- 0.49 0.000% * 0.2172% (0.21 10.00 0.02 0.02) = 0.000% HB3 SER 37 - HB2 SER 82 23.62 +/- 0.88 0.000% * 0.0664% (0.65 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HB2 SER 82 19.88 +/- 0.84 0.000% * 0.0191% (0.19 1.00 0.02 0.02) = 0.000% QB SER 13 - HB2 SER 82 26.03 +/- 1.96 0.000% * 0.0839% (0.82 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA SER 48 21.88 +/- 0.83 0.000% * 0.0301% (0.29 1.00 0.02 0.02) = 0.000% QB SER 13 - HA SER 48 24.55 +/- 1.59 0.000% * 0.0461% (0.45 1.00 0.02 0.02) = 0.000% HB THR 118 - HA SER 48 21.24 +/- 0.72 0.000% * 0.0164% (0.16 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA VAL 70 22.84 +/- 0.68 0.000% * 0.0231% (0.23 1.00 0.02 0.02) = 0.000% HB THR 39 - HA SER 48 26.27 +/- 0.52 0.000% * 0.0444% (0.43 1.00 0.02 0.02) = 0.000% HB THR 118 - HB2 SER 82 25.07 +/- 0.86 0.000% * 0.0299% (0.29 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HA SER 48 28.61 +/- 0.82 0.000% * 0.0365% (0.36 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HA VAL 70 21.87 +/- 0.88 0.000% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 980 (4.20, 3.85, 61.93 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 34.9: * O T HA SER 82 - HB3 SER 82 2.98 +/- 0.04 99.762% * 99.1601% (1.00 10.00 2.00 34.86) = 99.999% kept T HA GLU- 25 - HB3 SER 82 8.30 +/- 0.51 0.234% * 0.6014% (0.61 10.00 0.02 0.02) = 0.001% T HA CYS 53 - HB3 SER 82 20.05 +/- 0.67 0.001% * 0.1737% (0.18 10.00 0.02 0.02) = 0.000% HA ILE 19 - HB3 SER 82 17.28 +/- 0.48 0.003% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HA ASP- 62 - HB3 SER 82 26.65 +/- 0.54 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 981 (3.99, 3.85, 61.93 ppm): 10 chemical-shift based assignments, quality = 0.946, support = 2.38, residual support = 34.9: * O T HB2 SER 82 - HB3 SER 82 1.75 +/- 0.00 99.996% * 97.6038% (0.95 10.00 2.38 34.86) = 100.000% kept HA ALA 88 - HB3 SER 82 10.06 +/- 0.26 0.003% * 0.0789% (0.76 1.00 0.02 0.02) = 0.000% T HA SER 48 - HB3 SER 82 16.14 +/- 0.90 0.000% * 0.9760% (0.95 10.00 0.02 0.02) = 0.000% HA GLU- 29 - HB3 SER 82 13.44 +/- 0.42 0.001% * 0.0895% (0.87 1.00 0.02 0.02) = 0.000% T HD2 PRO 52 - HB3 SER 82 20.33 +/- 1.10 0.000% * 0.5429% (0.53 10.00 0.02 0.02) = 0.000% HA GLN 32 - HB3 SER 82 16.31 +/- 0.48 0.000% * 0.0749% (0.73 1.00 0.02 0.02) = 0.000% T HA VAL 70 - HB3 SER 82 22.89 +/- 0.51 0.000% * 0.4242% (0.41 10.00 0.02 0.02) = 0.000% HA VAL 18 - HB3 SER 82 19.10 +/- 0.49 0.000% * 0.0925% (0.90 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HB3 SER 82 19.22 +/- 0.50 0.000% * 0.0749% (0.73 1.00 0.02 0.02) = 0.000% HA GLN 116 - HB3 SER 82 28.37 +/- 0.62 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 = 87.4: * O T HB VAL 83 - HA VAL 83 2.94 +/- 0.16 99.972% * 96.5761% (0.90 10.00 3.97 87.41) = 100.000% kept T HD2 LYS+ 74 - HA VAL 83 13.34 +/- 0.93 0.013% * 0.8230% (0.76 10.00 0.02 0.02) = 0.000% T QB ALA 57 - HA VAL 83 17.50 +/- 0.98 0.002% * 0.4828% (0.45 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HA VAL 83 21.90 +/- 0.43 0.001% * 0.8230% (0.76 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HA VAL 83 23.30 +/- 0.91 0.000% * 1.0187% (0.95 10.00 0.02 0.02) = 0.000% QD LYS+ 102 - HA VAL 83 17.47 +/- 1.35 0.003% * 0.0404% (0.38 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - HA VAL 83 16.05 +/- 0.99 0.004% * 0.0213% (0.20 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA VAL 83 16.69 +/- 0.34 0.003% * 0.0240% (0.22 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA VAL 83 22.59 +/- 0.72 0.001% * 0.1039% (0.97 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HA VAL 83 23.71 +/- 0.78 0.000% * 0.0443% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA VAL 83 27.39 +/- 0.95 0.000% * 0.0213% (0.20 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HA VAL 83 27.35 +/- 1.02 0.000% * 0.0213% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 985 (0.60, 3.81, 65.84 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 4.23, residual support = 87.4: * O T QG1 VAL 83 - HA VAL 83 2.27 +/- 0.16 98.940% * 99.5865% (0.87 10.00 4.23 87.41) = 99.999% kept QD2 LEU 80 - HA VAL 83 5.18 +/- 0.73 0.938% * 0.0919% (0.80 1.00 0.02 0.02) = 0.001% QG2 ILE 89 - HA VAL 83 7.24 +/- 0.20 0.097% * 0.0286% (0.25 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HA VAL 83 9.53 +/- 0.58 0.022% * 0.0472% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HA VAL 83 15.04 +/- 0.39 0.001% * 0.0472% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HA VAL 83 17.67 +/- 0.55 0.000% * 0.1108% (0.97 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HA VAL 83 19.28 +/- 0.55 0.000% * 0.0877% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 2.82 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 = 4.45, residual support = 87.4: * O T QG2 VAL 83 - HA VAL 83 2.65 +/- 0.24 99.349% * 99.8380% (1.00 10.00 4.45 87.41) = 99.999% kept QD1 ILE 89 - HA VAL 83 6.69 +/- 0.60 0.556% * 0.0895% (0.90 1.00 0.02 0.02) = 0.001% QD2 LEU 31 - HA VAL 83 8.70 +/- 0.63 0.095% * 0.0725% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 2.99 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 = 87.4: * O T HA VAL 83 - HB VAL 83 2.94 +/- 0.16 99.992% * 97.8171% (0.90 10.00 3.97 87.41) = 100.000% kept T HA GLU- 100 - HB VAL 83 20.05 +/- 0.82 0.001% * 0.9760% (0.89 10.00 0.02 0.02) = 0.000% T HD2 PRO 58 - HB VAL 83 20.35 +/- 1.03 0.001% * 0.9695% (0.89 10.00 0.02 0.02) = 0.000% HB2 CYS 53 - HB VAL 83 15.53 +/- 0.95 0.005% * 0.0439% (0.40 1.00 0.02 0.02) = 0.000% T HA LYS+ 38 - HB VAL 83 21.07 +/- 0.45 0.001% * 0.1936% (0.18 10.00 0.02 0.02) = 0.000% Distance limit 3.78 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 = 87.4: * O T QG1 VAL 83 - HB VAL 83 2.13 +/- 0.01 85.493% * 99.5865% (0.78 10.00 4.28 87.41) = 99.984% kept QD2 LEU 80 - HB VAL 83 3.58 +/- 0.91 14.374% * 0.0919% (0.72 1.00 0.02 0.02) = 0.016% QG2 ILE 89 - HB VAL 83 6.54 +/- 0.27 0.108% * 0.0286% (0.22 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HB VAL 83 8.49 +/- 0.44 0.024% * 0.0472% (0.37 1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HB VAL 83 13.92 +/- 0.53 0.001% * 0.0472% (0.37 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HB VAL 83 17.76 +/- 0.58 0.000% * 0.1108% (0.87 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB VAL 83 18.11 +/- 0.70 0.000% * 0.0877% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 2.93 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 = 4.51, residual support = 87.4: * O T QG2 VAL 83 - HB VAL 83 2.13 +/- 0.01 99.847% * 99.8380% (0.90 10.00 4.51 87.41) = 100.000% kept QD1 ILE 89 - HB VAL 83 6.70 +/- 0.57 0.120% * 0.0895% (0.80 1.00 0.02 0.02) = 0.000% QD2 LEU 31 - HB VAL 83 8.24 +/- 0.60 0.034% * 0.0725% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 991 (3.81, 0.60, 22.78 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 4.23, residual support = 87.4: * O T HA VAL 83 - QG1 VAL 83 2.27 +/- 0.16 99.996% * 99.7372% (0.87 10.00 4.23 87.41) = 100.000% kept HA GLU- 100 - QG1 VAL 83 15.43 +/- 0.58 0.001% * 0.0995% (0.87 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - QG1 VAL 83 14.36 +/- 0.77 0.002% * 0.0447% (0.39 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - QG1 VAL 83 17.92 +/- 0.89 0.000% * 0.0989% (0.86 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - QG1 VAL 83 16.19 +/- 0.38 0.001% * 0.0197% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 2.91 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 = 87.4: * O T HB VAL 83 - QG1 VAL 83 2.13 +/- 0.01 99.979% * 99.3915% (0.78 10.00 4.28 87.41) = 100.000% kept HD2 LYS+ 74 - QG1 VAL 83 9.70 +/- 0.68 0.012% * 0.0847% (0.66 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - QG1 VAL 83 11.62 +/- 0.77 0.004% * 0.0219% (0.17 1.00 0.02 0.02) = 0.000% QB ALA 57 - QG1 VAL 83 13.81 +/- 0.91 0.001% * 0.0497% (0.39 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QG1 VAL 83 14.71 +/- 1.04 0.001% * 0.0416% (0.33 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QG1 VAL 83 13.89 +/- 0.43 0.001% * 0.0247% (0.19 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - QG1 VAL 83 17.20 +/- 0.34 0.000% * 0.0847% (0.66 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - QG1 VAL 83 17.95 +/- 0.84 0.000% * 0.1048% (0.82 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QG1 VAL 83 18.42 +/- 0.51 0.000% * 0.1070% (0.84 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - QG1 VAL 83 20.28 +/- 0.56 0.000% * 0.0456% (0.36 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - QG1 VAL 83 21.91 +/- 0.95 0.000% * 0.0219% (0.17 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QG1 VAL 83 21.96 +/- 0.72 0.000% * 0.0219% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 993 (0.60, 0.60, 22.78 ppm): 1 diagonal assignment: * QG1 VAL 83 - QG1 VAL 83 (0.75) kept Peak 994 (0.08, 0.60, 22.78 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 4.79, residual support = 87.4: * O T QG2 VAL 83 - QG1 VAL 83 2.07 +/- 0.04 99.590% * 99.0399% (0.87 10.00 4.79 87.41) = 99.998% kept T QD1 ILE 89 - QG1 VAL 83 6.43 +/- 0.93 0.171% * 0.8882% (0.78 10.00 0.02 0.02) = 0.002% QD2 LEU 31 - QG1 VAL 83 5.84 +/- 0.53 0.239% * 0.0719% (0.63 1.00 0.02 0.02) = 0.000% Distance limit 2.52 A violated in 0 structures by 0.00 A, kept. Peak 995 (3.81, 0.08, 62.25 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.45, residual support = 87.4: * O T HA VAL 83 - QG2 VAL 83 2.65 +/- 0.24 99.981% * 99.7372% (1.00 10.00 4.45 87.41) = 100.000% kept HB2 CYS 53 - QG2 VAL 83 12.51 +/- 0.81 0.012% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HA GLU- 100 - QG2 VAL 83 15.36 +/- 0.70 0.003% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - QG2 VAL 83 16.11 +/- 0.86 0.002% * 0.0989% (0.99 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - QG2 VAL 83 16.42 +/- 0.60 0.002% * 0.0197% (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 996 (1.66, 0.08, 62.25 ppm): 12 chemical-shift based assignments, quality = 0.897, support = 4.51, residual support = 87.4: * O T HB VAL 83 - QG2 VAL 83 2.13 +/- 0.01 99.960% * 99.3915% (0.90 10.00 4.51 87.41) = 100.000% kept HD2 LYS+ 74 - QG2 VAL 83 8.50 +/- 0.72 0.028% * 0.0847% (0.76 1.00 0.02 0.02) = 0.000% QB ALA 57 - QG2 VAL 83 12.45 +/- 0.89 0.003% * 0.0497% (0.45 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QG2 VAL 83 11.72 +/- 0.45 0.004% * 0.0247% (0.22 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - QG2 VAL 83 12.44 +/- 0.75 0.003% * 0.0219% (0.20 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QG2 VAL 83 14.13 +/- 1.04 0.001% * 0.0416% (0.38 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QG2 VAL 83 16.75 +/- 0.63 0.000% * 0.1070% (0.97 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - QG2 VAL 83 17.13 +/- 0.74 0.000% * 0.1048% (0.95 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - QG2 VAL 83 17.50 +/- 0.59 0.000% * 0.0847% (0.76 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - QG2 VAL 83 17.90 +/- 0.53 0.000% * 0.0456% (0.41 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - QG2 VAL 83 20.54 +/- 0.89 0.000% * 0.0219% (0.20 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QG2 VAL 83 20.59 +/- 0.86 0.000% * 0.0219% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 997 (0.60, 0.08, 62.25 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 4.79, residual support = 87.4: * O T QG1 VAL 83 - QG2 VAL 83 2.07 +/- 0.04 95.632% * 99.3306% (0.87 10.00 4.79 87.41) = 99.994% kept QD2 LEU 80 - QG2 VAL 83 3.98 +/- 0.74 3.378% * 0.0917% (0.80 1.00 0.02 0.02) = 0.003% T QG2 ILE 89 - QG2 VAL 83 4.68 +/- 0.48 0.849% * 0.2855% (0.25 10.00 0.02 0.02) = 0.003% QD1 LEU 73 - QG2 VAL 83 6.43 +/- 0.59 0.133% * 0.0471% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 63 - QG2 VAL 83 10.46 +/- 0.32 0.006% * 0.0471% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - QG2 VAL 83 13.42 +/- 0.48 0.001% * 0.1105% (0.97 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - QG2 VAL 83 14.01 +/- 0.48 0.001% * 0.0875% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 2.65 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 = 2.98, residual support = 18.5: * O T QB ALA 84 - HA ALA 84 2.13 +/- 0.01 99.769% * 99.1332% (0.93 10.00 2.98 18.53) = 100.000% kept HB3 LEU 80 - HA ALA 84 6.44 +/- 1.03 0.218% * 0.0746% (0.70 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA ALA 84 11.62 +/- 0.43 0.004% * 0.0948% (0.89 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA ALA 84 12.04 +/- 0.34 0.003% * 0.0972% (0.91 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA ALA 84 14.28 +/- 0.39 0.001% * 0.1025% (0.96 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HA ALA 84 14.26 +/- 0.28 0.001% * 0.0582% (0.55 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ALA 84 14.66 +/- 0.83 0.001% * 0.0422% (0.40 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA ALA 84 13.24 +/- 0.62 0.002% * 0.0229% (0.21 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA ALA 84 18.39 +/- 0.49 0.000% * 0.0858% (0.81 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ALA 84 17.88 +/- 0.92 0.000% * 0.0500% (0.47 1.00 0.02 0.02) = 0.000% HB VAL 42 - HA ALA 84 16.02 +/- 0.47 0.001% * 0.0180% (0.17 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA ALA 84 24.91 +/- 0.70 0.000% * 0.1018% (0.96 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA ALA 84 21.11 +/- 0.91 0.000% * 0.0256% (0.24 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ALA 84 21.96 +/- 0.63 0.000% * 0.0317% (0.30 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA ALA 84 22.90 +/- 0.52 0.000% * 0.0256% (0.24 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA ALA 84 24.05 +/- 1.12 0.000% * 0.0180% (0.17 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA ALA 84 25.67 +/- 0.52 0.000% * 0.0180% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 2.79 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 = 2.98, residual support = 18.5: * O T HA ALA 84 - QB ALA 84 2.13 +/- 0.01 99.992% * 99.6067% (0.93 10.00 2.98 18.53) = 100.000% kept HB2 TRP 49 - QB ALA 84 11.47 +/- 0.68 0.004% * 0.1030% (0.96 1.00 0.02 0.02) = 0.000% HA2 GLY 109 - QB ALA 84 11.91 +/- 0.73 0.004% * 0.0862% (0.81 1.00 0.02 0.02) = 0.000% HA THR 118 - QB ALA 84 18.85 +/- 0.62 0.000% * 0.1030% (0.96 1.00 0.02 0.02) = 0.000% HA ILE 119 - QB ALA 84 18.99 +/- 0.56 0.000% * 0.1012% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 2.81 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 = 2.27, residual support = 18.0: * O T QB SER 85 - HA SER 85 2.34 +/- 0.07 52.447% * 98.0072% (1.00 10.00 2.28 18.05) = 99.975% kept HA ALA 88 - HA SER 85 2.38 +/- 0.07 47.546% * 0.0272% (0.28 1.00 0.02 0.02) = 0.025% T QB SER 48 - HA SER 85 13.92 +/- 0.66 0.001% * 0.5944% (0.61 10.00 0.02 0.02) = 0.000% HB THR 94 - HA SER 85 11.19 +/- 0.51 0.005% * 0.0477% (0.49 1.00 0.02 0.02) = 0.000% T HD2 PRO 52 - HA SER 85 17.52 +/- 1.07 0.000% * 0.4771% (0.49 10.00 0.02 0.02) = 0.000% T HA2 GLY 51 - HA SER 85 20.82 +/- 0.82 0.000% * 0.3343% (0.34 10.00 0.02 0.02) = 0.000% T QB SER 117 - HA SER 85 23.56 +/- 0.92 0.000% * 0.1512% (0.15 10.00 0.02 0.02) = 0.000% HA SER 48 - HA SER 85 16.33 +/- 0.59 0.000% * 0.0133% (0.14 1.00 0.02 0.02) = 0.000% HA GLN 32 - HA SER 85 20.79 +/- 0.29 0.000% * 0.0302% (0.31 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HA SER 85 28.91 +/- 0.61 0.000% * 0.0971% (0.99 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HA SER 85 29.65 +/- 1.00 0.000% * 0.0980% (1.00 1.00 0.02 0.02) = 0.000% HA ALA 120 - HA SER 85 29.38 +/- 0.63 0.000% * 0.0819% (0.84 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HA SER 85 27.52 +/- 0.69 0.000% * 0.0403% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.88 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 = 2.27, residual support = 18.0: * O T HA SER 85 - QB SER 85 2.34 +/- 0.07 96.379% * 91.5910% (1.00 10.00 2.28 18.05) = 99.824% kept HA ASP- 86 - QB SER 85 4.18 +/- 0.16 3.241% * 4.7863% (0.38 1.00 2.78 13.31) = 0.175% HB THR 77 - QB SER 85 7.57 +/- 0.58 0.096% * 0.0916% (1.00 1.00 0.02 0.02) = 0.000% T HA1 GLY 51 - QB SER 48 9.26 +/- 0.80 0.030% * 0.1087% (0.12 10.00 0.02 0.02) = 0.000% HB THR 77 - QB SER 48 7.39 +/- 0.56 0.114% * 0.0223% (0.24 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QB SER 48 7.58 +/- 0.73 0.102% * 0.0153% (0.17 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QB SER 85 10.01 +/- 0.29 0.016% * 0.0629% (0.69 1.00 0.02 0.02) = 0.000% T HA SER 85 - QB SER 48 13.92 +/- 0.66 0.002% * 0.2233% (0.24 10.00 0.02 0.02) = 0.000% T HA ILE 103 - QB SER 85 17.93 +/- 0.45 0.000% * 0.8978% (0.98 10.00 0.02 0.02) = 0.000% T HA ILE 103 - QB SER 117 13.38 +/- 0.55 0.003% * 0.1385% (0.15 10.00 0.02 0.02) = 0.000% HA ASP- 44 - QB SER 85 14.05 +/- 0.32 0.002% * 0.0908% (0.99 1.00 0.02 0.02) = 0.000% T HA1 GLY 51 - QB SER 85 19.28 +/- 1.21 0.000% * 0.4458% (0.49 10.00 0.02 0.02) = 0.000% HA ASP- 44 - QB SER 48 13.54 +/- 0.25 0.003% * 0.0221% (0.24 1.00 0.02 0.02) = 0.000% T HA THR 39 - QB SER 85 24.18 +/- 0.23 0.000% * 0.5555% (0.61 10.00 0.02 0.02) = 0.000% HA ASP- 44 - QB SER 117 13.74 +/- 0.63 0.003% * 0.0140% (0.15 1.00 0.02 0.02) = 0.000% T HA THR 39 - QB SER 117 18.82 +/- 0.50 0.000% * 0.0857% (0.09 10.00 0.02 0.02) = 0.000% HA ALA 57 - QB SER 48 12.42 +/- 0.80 0.005% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% T HA ILE 103 - QB SER 48 23.37 +/- 0.37 0.000% * 0.2189% (0.24 10.00 0.02 0.02) = 0.000% T HA1 GLY 51 - QB SER 117 19.41 +/- 0.77 0.000% * 0.0688% (0.08 10.00 0.02 0.02) = 0.000% T HA SER 85 - QB SER 117 23.56 +/- 0.92 0.000% * 0.1413% (0.15 10.00 0.02 0.02) = 0.000% T HA THR 39 - QB SER 48 26.63 +/- 0.53 0.000% * 0.1355% (0.15 10.00 0.02 0.02) = 0.000% HA ALA 57 - QB SER 117 14.32 +/- 0.58 0.002% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QB SER 48 16.90 +/- 0.52 0.001% * 0.0084% (0.09 1.00 0.02 0.02) = 0.000% HA ALA 57 - QB SER 85 19.90 +/- 0.78 0.000% * 0.0204% (0.22 1.00 0.02 0.02) = 0.000% HB THR 77 - QB SER 117 21.37 +/- 0.88 0.000% * 0.0141% (0.15 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QB SER 85 26.50 +/- 1.48 0.000% * 0.0283% (0.31 1.00 0.02 0.02) = 0.000% HA MET 11 - QB SER 85 33.81 +/- 3.14 0.000% * 0.0898% (0.98 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QB SER 48 22.44 +/- 1.54 0.000% * 0.0069% (0.08 1.00 0.02 0.02) = 0.000% HA MET 11 - QB SER 48 30.07 +/- 3.40 0.000% * 0.0219% (0.24 1.00 0.02 0.02) = 0.000% HA ALA 12 - QB SER 85 31.37 +/- 2.35 0.000% * 0.0377% (0.41 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QB SER 117 23.35 +/- 0.77 0.000% * 0.0053% (0.06 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QB SER 117 26.55 +/- 0.79 0.000% * 0.0097% (0.11 1.00 0.02 0.02) = 0.000% HA ALA 12 - QB SER 48 27.51 +/- 2.51 0.000% * 0.0092% (0.10 1.00 0.02 0.02) = 0.000% HA MET 11 - QB SER 117 31.13 +/- 2.54 0.000% * 0.0139% (0.15 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QB SER 117 25.30 +/- 0.98 0.000% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% HA ALA 12 - QB SER 117 29.22 +/- 1.81 0.000% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 1006 (3.96, 3.96, 63.04 ppm): 3 diagonal assignments: * QB SER 85 - QB SER 85 (1.00) kept QB SER 48 - QB SER 48 (0.15) kept QB SER 117 - QB SER 117 (0.02) kept Peak 1007 (4.30, 4.30, 57.50 ppm): 1 diagonal assignment: * HA ASP- 86 - HA ASP- 86 (1.00) kept Peak 1008 (2.94, 4.30, 57.50 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.36, residual support = 41.0: * O T HB2 ASP- 86 - HA ASP- 86 3.01 +/- 0.04 99.973% * 99.6568% (1.00 10.00 3.36 40.96) = 100.000% kept HB2 ASN 28 - HA ASP- 86 12.77 +/- 0.54 0.018% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HA ASP- 86 18.12 +/- 0.62 0.002% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA ASP- 86 15.60 +/- 0.38 0.005% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HA ASP- 86 19.64 +/- 1.33 0.001% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HA ASP- 86 26.41 +/- 0.90 0.000% * 0.0920% (0.92 1.00 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 1009 (2.44, 4.30, 57.50 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 41.0: * O T HB3 ASP- 86 - HA ASP- 86 2.67 +/- 0.13 99.972% * 98.9853% (1.00 10.00 2.00 40.96) = 100.000% kept HB3 PHE 45 - HA ASP- 86 11.39 +/- 0.37 0.018% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HG3 MET 96 - HA ASP- 86 12.99 +/- 0.49 0.008% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HA ASP- 86 17.44 +/- 1.00 0.001% * 0.0955% (0.97 1.00 0.02 0.02) = 0.000% T HB3 ASP- 62 - HA ASP- 86 26.55 +/- 0.64 0.000% * 0.7565% (0.76 10.00 0.02 0.02) = 0.000% HB VAL 107 - HA ASP- 86 18.50 +/- 0.41 0.001% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HA ASP- 86 23.96 +/- 0.91 0.000% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HA ASP- 86 22.87 +/- 0.33 0.000% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 1010 (4.30, 2.94, 40.49 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.36, residual support = 41.0: * O T HA ASP- 86 - HB2 ASP- 86 3.01 +/- 0.04 97.561% * 99.5343% (1.00 10.00 3.36 40.96) = 99.999% kept HA SER 85 - HB2 ASP- 86 5.64 +/- 0.18 2.288% * 0.0374% (0.38 1.00 0.02 13.31) = 0.001% HB THR 77 - HB2 ASP- 86 9.40 +/- 0.53 0.111% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB2 ASP- 86 11.64 +/- 0.30 0.030% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 ASP- 86 14.51 +/- 0.61 0.008% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HA LEU 104 - HB2 ASP- 86 18.47 +/- 0.69 0.002% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HB2 ASP- 86 26.10 +/- 1.71 0.000% * 0.0987% (0.99 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB2 ASP- 86 31.48 +/- 2.51 0.000% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HA MET 11 - HB2 ASP- 86 34.19 +/- 3.25 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 1011 (2.94, 2.94, 40.49 ppm): 1 diagonal assignment: * HB2 ASP- 86 - HB2 ASP- 86 (1.00) kept Peak 1012 (2.44, 2.94, 40.49 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 2.73, residual support = 41.0: * O T HB3 ASP- 86 - HB2 ASP- 86 1.75 +/- 0.00 99.992% * 99.6638% (1.00 10.00 2.73 40.96) = 100.000% kept HB3 PHE 45 - HB2 ASP- 86 8.89 +/- 0.38 0.006% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% HG3 MET 96 - HB2 ASP- 86 10.88 +/- 0.62 0.002% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HB2 ASP- 86 15.71 +/- 0.79 0.000% * 0.0962% (0.97 1.00 0.02 0.02) = 0.000% HB VAL 107 - HB2 ASP- 86 16.23 +/- 0.37 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HB2 ASP- 86 21.82 +/- 0.87 0.000% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HB2 ASP- 86 23.79 +/- 0.61 0.000% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HB2 ASP- 86 21.01 +/- 0.30 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.00 A, kept. Peak 1013 (4.30, 2.44, 40.49 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 41.0: * O T HA ASP- 86 - HB3 ASP- 86 2.67 +/- 0.13 99.214% * 99.5343% (1.00 10.00 2.00 40.96) = 100.000% kept HA SER 85 - HB3 ASP- 86 6.10 +/- 0.36 0.737% * 0.0374% (0.38 1.00 0.02 13.31) = 0.000% HB THR 77 - HB3 ASP- 86 10.39 +/- 0.69 0.032% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB3 ASP- 86 12.42 +/- 0.54 0.011% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB3 ASP- 86 14.52 +/- 1.05 0.005% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HA LEU 104 - HB3 ASP- 86 18.54 +/- 1.16 0.001% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HB3 ASP- 86 26.53 +/- 1.71 0.000% * 0.0987% (0.99 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB3 ASP- 86 31.84 +/- 2.47 0.000% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HA MET 11 - HB3 ASP- 86 34.54 +/- 3.16 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 1014 (2.94, 2.44, 40.49 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.73, residual support = 41.0: * O T HB2 ASP- 86 - HB3 ASP- 86 1.75 +/- 0.00 99.998% * 99.6568% (1.00 10.00 2.73 40.96) = 100.000% kept HB2 ASN 28 - HB3 ASP- 86 10.97 +/- 0.68 0.002% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HB3 ASP- 86 16.16 +/- 0.78 0.000% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HB3 ASP- 86 17.63 +/- 1.25 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HB3 ASP- 86 14.79 +/- 0.63 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HB3 ASP- 86 24.46 +/- 1.02 0.000% * 0.0920% (0.92 1.00 0.02 0.02) = 0.000% Distance limit 2.48 A violated in 0 structures by 0.00 A, kept. Peak 1015 (2.44, 2.44, 40.49 ppm): 1 diagonal assignment: * HB3 ASP- 86 - HB3 ASP- 86 (1.00) kept Peak 1016 (4.34, 4.34, 57.63 ppm): 1 diagonal assignment: * HA TRP 87 - HA TRP 87 (1.00) kept Peak 1017 (3.41, 4.34, 57.63 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 69.3: * O T HB2 TRP 87 - HA TRP 87 2.24 +/- 0.01 100.000% * 99.9010% (1.00 10.00 4.31 69.26) = 100.000% kept HB2 PHE 60 - HA TRP 87 19.08 +/- 0.78 0.000% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 1018 (2.50, 4.34, 57.63 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 69.3: * O T HB3 TRP 87 - HA TRP 87 2.93 +/- 0.02 99.997% * 99.8563% (1.00 10.00 4.26 69.26) = 100.000% kept HG2 GLU- 25 - HA TRP 87 17.41 +/- 0.97 0.002% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HA TRP 87 25.24 +/- 0.60 0.000% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.06 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 2.24 +/- 0.01 99.999% * 99.8808% (1.00 10.00 4.31 69.26) = 100.000% kept HA LEU 104 - HB2 TRP 87 15.21 +/- 0.62 0.001% * 0.0411% (0.41 1.00 0.02 0.02) = 0.000% HA PHE 59 - HB2 TRP 87 19.46 +/- 0.61 0.000% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HB2 TRP 87 27.59 +/- 1.69 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 1020 (3.41, 3.41, 28.05 ppm): 1 diagonal assignment: * HB2 TRP 87 - HB2 TRP 87 (1.00) kept Peak 1021 (2.50, 3.41, 28.05 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 69.3: * 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 17.73 +/- 0.99 0.000% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HB2 TRP 87 23.11 +/- 0.61 0.000% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 2.59 A violated in 0 structures by 0.00 A, kept. Peak 1022 (4.34, 2.50, 28.05 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 69.3: * O T HA TRP 87 - HB3 TRP 87 2.93 +/- 0.02 99.995% * 99.3033% (1.00 10.00 4.26 69.26) = 100.000% kept T HA PHE 59 - HB3 TRP 87 19.00 +/- 0.55 0.001% * 0.6424% (0.65 10.00 0.02 0.02) = 0.000% HA LEU 104 - HB3 TRP 87 16.33 +/- 0.56 0.003% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HB3 TRP 87 27.13 +/- 1.61 0.000% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.45 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 16.30 +/- 0.76 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 1024 (2.50, 2.50, 28.05 ppm): 1 diagonal assignment: * HB3 TRP 87 - HB3 TRP 87 (1.00) kept Peak 1025 (3.98, 3.98, 52.68 ppm): 1 diagonal assignment: * HA ALA 88 - HA ALA 88 (1.00) kept Peak 1026 (1.31, 3.98, 52.68 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 2.01, residual support = 11.0: * O T QB ALA 88 - HA ALA 88 2.11 +/- 0.01 99.925% * 99.6403% (1.00 10.00 2.01 10.97) = 100.000% kept QG2 THR 77 - HA ALA 88 7.20 +/- 0.41 0.068% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA ALA 88 11.10 +/- 1.03 0.006% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HA ALA 88 17.69 +/- 0.33 0.000% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ALA 88 18.64 +/- 0.91 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA ALA 88 25.51 +/- 0.46 0.000% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA ALA 88 28.67 +/- 0.64 0.000% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA ALA 88 22.39 +/- 0.35 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 1027 (3.98, 1.31, 16.77 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 2.01, residual support = 11.0: * O T HA ALA 88 - QB ALA 88 2.11 +/- 0.01 99.581% * 97.3461% (1.00 10.00 2.01 10.97) = 100.000% kept QB SER 85 - QB ALA 88 5.29 +/- 0.10 0.408% * 0.0271% (0.28 1.00 0.02 0.02) = 0.000% T HB2 SER 82 - QB ALA 88 10.19 +/- 0.36 0.008% * 0.5511% (0.57 10.00 0.02 0.02) = 0.000% T HD2 PRO 52 - QB ALA 88 14.25 +/- 0.63 0.001% * 0.8986% (0.92 10.00 0.02 0.02) = 0.000% T HA SER 48 - QB ALA 88 15.12 +/- 0.47 0.001% * 0.8986% (0.92 10.00 0.02 0.02) = 0.000% HA GLN 32 - QB ALA 88 18.70 +/- 0.37 0.000% * 0.0971% (1.00 1.00 0.02 0.02) = 0.000% HA GLU- 29 - QB ALA 88 18.55 +/- 0.46 0.000% * 0.0436% (0.45 1.00 0.02 0.02) = 0.000% HA VAL 18 - QB ALA 88 19.78 +/- 0.48 0.000% * 0.0474% (0.49 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QB ALA 88 21.74 +/- 0.31 0.000% * 0.0300% (0.31 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - QB ALA 88 24.59 +/- 0.49 0.000% * 0.0332% (0.34 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QB ALA 88 25.72 +/- 1.01 0.000% * 0.0271% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 1028 (1.31, 1.31, 16.77 ppm): 1 diagonal assignment: * QB ALA 88 - QB ALA 88 (1.00) kept Peak 1029 (3.87, 3.87, 59.74 ppm): 1 diagonal assignment: * HA ILE 89 - HA ILE 89 (1.00) kept Peak 1030 (1.74, 3.87, 59.74 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 5.44, residual support = 214.4: * O T HB ILE 89 - HA ILE 89 3.00 +/- 0.01 99.816% * 99.6008% (0.80 10.00 5.44 214.40) = 100.000% kept T HB VAL 43 - HA ILE 89 11.01 +/- 0.75 0.046% * 0.2769% (0.22 10.00 0.02 0.02) = 0.000% QD LYS+ 81 - HA ILE 89 10.09 +/- 1.42 0.113% * 0.0218% (0.18 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - HA ILE 89 12.21 +/- 0.62 0.023% * 0.0346% (0.28 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HA ILE 89 21.83 +/- 0.75 0.001% * 0.0467% (0.38 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HA ILE 89 21.94 +/- 0.87 0.001% * 0.0192% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 1031 (0.63, 3.87, 59.74 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.26, residual support = 214.4: * O T QG2 ILE 89 - HA ILE 89 2.28 +/- 0.06 99.967% * 99.9320% (1.00 10.00 6.26 214.40) = 100.000% kept QG1 VAL 83 - HA ILE 89 8.84 +/- 0.54 0.033% * 0.0526% (0.53 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HA ILE 89 18.17 +/- 0.88 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 1032 (1.22, 3.87, 59.74 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.86, residual support = 214.4: * O T HG12 ILE 89 - HA ILE 89 3.00 +/- 0.33 99.965% * 99.3078% (1.00 10.00 5.86 214.40) = 100.000% kept HG3 LYS+ 111 - HA ILE 89 14.71 +/- 0.87 0.009% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA ILE 89 13.15 +/- 0.92 0.021% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HA ILE 89 23.78 +/- 0.81 0.001% * 0.4083% (0.41 10.00 0.02 0.02) = 0.000% HG LEU 71 - HA ILE 89 20.75 +/- 1.31 0.001% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HA ILE 89 20.96 +/- 0.82 0.001% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HA ILE 89 21.15 +/- 1.02 0.001% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA ILE 89 21.52 +/- 0.54 0.001% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.05 A, kept. Peak 1033 (3.87, 1.74, 34.76 ppm): 16 chemical-shift based assignments, quality = 0.801, support = 5.44, residual support = 214.4: * O T HA ILE 89 - HB ILE 89 3.00 +/- 0.01 99.735% * 99.2091% (0.80 10.00 5.44 214.40) = 100.000% kept T HA ILE 89 - HB VAL 43 11.01 +/- 0.75 0.046% * 0.2167% (0.17 10.00 0.02 0.02) = 0.000% HB3 SER 82 - HB ILE 89 9.32 +/- 0.14 0.112% * 0.0681% (0.55 1.00 0.02 0.02) = 0.000% HB THR 118 - HB VAL 43 12.28 +/- 0.41 0.022% * 0.0173% (0.14 1.00 0.02 0.02) = 0.000% HB THR 39 - HB VAL 43 12.89 +/- 0.36 0.016% * 0.0209% (0.17 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HB VAL 43 13.02 +/- 0.51 0.016% * 0.0149% (0.12 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HB ILE 89 13.84 +/- 1.08 0.012% * 0.0196% (0.16 1.00 0.02 0.02) = 0.000% HB THR 118 - HB ILE 89 17.69 +/- 0.70 0.002% * 0.0794% (0.64 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HB VAL 43 15.70 +/- 0.53 0.005% * 0.0217% (0.17 1.00 0.02 0.02) = 0.000% HA GLN 30 - HB VAL 43 11.89 +/- 0.56 0.027% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% HB THR 39 - HB ILE 89 22.13 +/- 0.36 0.001% * 0.0957% (0.77 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HB ILE 89 24.62 +/- 0.59 0.000% * 0.0992% (0.80 1.00 0.02 0.02) = 0.000% HA GLN 30 - HB ILE 89 18.42 +/- 0.43 0.002% * 0.0153% (0.12 1.00 0.02 0.02) = 0.000% QB SER 13 - HB VAL 43 20.78 +/- 1.47 0.001% * 0.0205% (0.17 1.00 0.02 0.02) = 0.000% QB SER 13 - HB ILE 89 26.73 +/- 1.36 0.000% * 0.0938% (0.76 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HB VAL 43 18.39 +/- 0.49 0.002% * 0.0043% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 1034 (1.74, 1.74, 34.76 ppm): 2 diagonal assignments: * HB ILE 89 - HB ILE 89 (0.64) kept HB VAL 43 - HB VAL 43 (0.04) kept Peak 1035 (0.63, 1.74, 34.76 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 5.73, residual support = 214.4: * O T QG2 ILE 89 - HB ILE 89 2.12 +/- 0.01 99.779% * 99.5317% (0.80 10.00 5.73 214.40) = 100.000% kept T QG2 ILE 89 - HB VAL 43 7.78 +/- 0.29 0.042% * 0.2174% (0.17 10.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB ILE 89 6.76 +/- 0.24 0.097% * 0.0524% (0.42 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB VAL 43 7.14 +/- 0.42 0.074% * 0.0114% (0.09 1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HB VAL 43 10.52 +/- 0.54 0.007% * 0.0335% (0.03 10.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HB ILE 89 17.92 +/- 0.54 0.000% * 0.1536% (0.12 10.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 1036 (1.22, 1.74, 34.76 ppm): 16 chemical-shift based assignments, quality = 0.801, support = 5.2, residual support = 214.4: * O T HG12 ILE 89 - HB ILE 89 2.65 +/- 0.17 99.771% * 98.9436% (0.80 10.00 5.20 214.40) = 100.000% kept T HG12 ILE 89 - HB VAL 43 9.02 +/- 0.68 0.068% * 0.2161% (0.17 10.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB ILE 89 11.14 +/- 0.82 0.021% * 0.0444% (0.36 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HB VAL 43 13.62 +/- 0.66 0.006% * 0.0888% (0.07 10.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB VAL 43 9.60 +/- 0.42 0.049% * 0.0097% (0.08 1.00 0.02 0.02) = 0.000% HG LEU 71 - HB VAL 43 10.30 +/- 0.82 0.034% * 0.0105% (0.09 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HB VAL 43 10.21 +/- 0.56 0.036% * 0.0081% (0.07 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB ILE 89 16.17 +/- 0.92 0.002% * 0.0981% (0.79 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HB ILE 89 23.05 +/- 0.66 0.000% * 0.4068% (0.33 10.00 0.02 0.02) = 0.000% HG LEU 71 - HB ILE 89 18.85 +/- 1.08 0.001% * 0.0482% (0.39 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB VAL 43 16.62 +/- 0.32 0.002% * 0.0214% (0.17 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HB VAL 43 13.42 +/- 0.63 0.007% * 0.0054% (0.04 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HB ILE 89 19.23 +/- 0.67 0.001% * 0.0371% (0.30 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HB ILE 89 19.17 +/- 0.35 0.001% * 0.0247% (0.20 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HB ILE 89 21.64 +/- 1.11 0.000% * 0.0305% (0.25 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HB VAL 43 19.81 +/- 0.76 0.001% * 0.0067% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 1037 (3.87, 0.63, 17.89 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.26, residual support = 214.4: * O T HA ILE 89 - QG2 ILE 89 2.28 +/- 0.06 99.960% * 99.5272% (1.00 10.00 6.26 214.40) = 100.000% kept HB3 SER 82 - QG2 ILE 89 9.56 +/- 0.22 0.019% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - QG2 ILE 89 9.91 +/- 0.81 0.017% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB THR 118 - QG2 ILE 89 13.16 +/- 0.47 0.003% * 0.0797% (0.80 1.00 0.02 0.02) = 0.000% HB THR 39 - QG2 ILE 89 18.36 +/- 0.33 0.000% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% HB3 SER 37 - QG2 ILE 89 20.61 +/- 0.54 0.000% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% HA GLN 30 - QG2 ILE 89 15.85 +/- 0.47 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QB SER 13 - QG2 ILE 89 22.06 +/- 1.09 0.000% * 0.0941% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 1038 (1.74, 0.63, 17.89 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 5.73, residual support = 214.4: * O T HB ILE 89 - QG2 ILE 89 2.12 +/- 0.01 99.887% * 99.0138% (0.80 10.00 5.73 214.40) = 100.000% kept T HB VAL 43 - QG2 ILE 89 7.78 +/- 0.29 0.042% * 0.2753% (0.22 10.00 0.02 0.02) = 0.000% QD LYS+ 81 - QG2 ILE 89 8.10 +/- 0.95 0.046% * 0.0217% (0.18 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - QG2 ILE 89 8.63 +/- 0.58 0.024% * 0.0344% (0.28 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 99 - QG2 ILE 89 17.26 +/- 0.45 0.000% * 0.4641% (0.38 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 99 - QG2 ILE 89 17.36 +/- 0.44 0.000% * 0.1908% (0.15 10.00 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 1039 (0.63, 0.63, 17.89 ppm): 1 diagonal assignment: * QG2 ILE 89 - QG2 ILE 89 (1.00) kept Peak 1040 (1.22, 0.63, 17.89 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.17, residual support = 214.4: * O T HG12 ILE 89 - QG2 ILE 89 3.07 +/- 0.20 99.684% * 99.3078% (1.00 10.00 6.17 214.40) = 100.000% kept HG2 LYS+ 74 - QG2 ILE 89 8.66 +/- 0.75 0.251% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - QG2 ILE 89 11.50 +/- 0.81 0.040% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QG2 ILE 89 18.80 +/- 0.48 0.002% * 0.4083% (0.41 10.00 0.02 0.02) = 0.000% HG LEU 71 - QG2 ILE 89 15.65 +/- 0.97 0.007% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - QG2 ILE 89 15.84 +/- 0.51 0.006% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QG2 ILE 89 16.12 +/- 0.89 0.005% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QG2 ILE 89 15.88 +/- 0.43 0.006% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.04 A, kept. Peak 1041 (3.87, 1.22, 26.04 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 5.86, residual support = 214.4: * O T HA ILE 89 - HG12 ILE 89 3.00 +/- 0.33 99.537% * 98.5945% (1.00 10.00 5.86 214.40) = 99.999% kept T HB THR 39 - HG3 LYS+ 99 8.67 +/- 0.99 0.268% * 0.3859% (0.39 10.00 0.02 0.02) = 0.001% HB3 SER 82 - HG12 ILE 89 9.99 +/- 0.59 0.099% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HG3 LYS+ 99 10.81 +/- 0.86 0.062% * 0.0400% (0.41 1.00 0.02 0.02) = 0.000% HB THR 118 - HG12 ILE 89 17.08 +/- 0.88 0.005% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% HB THR 118 - HG3 LYS+ 99 14.87 +/- 0.41 0.009% * 0.0320% (0.32 1.00 0.02 0.02) = 0.000% T HA ILE 89 - HG3 LYS+ 99 23.78 +/- 0.81 0.001% * 0.3999% (0.41 10.00 0.02 0.02) = 0.000% HD3 PRO 52 - HG12 ILE 89 15.38 +/- 0.99 0.007% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HB THR 39 - HG12 ILE 89 21.59 +/- 0.67 0.001% * 0.0952% (0.97 1.00 0.02 0.02) = 0.000% QB SER 13 - HG3 LYS+ 99 20.43 +/- 2.29 0.002% * 0.0378% (0.38 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HG12 ILE 89 24.10 +/- 0.91 0.001% * 0.0986% (1.00 1.00 0.02 0.02) = 0.000% HA GLN 30 - HG12 ILE 89 18.46 +/- 0.83 0.003% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HA GLN 30 - HG3 LYS+ 99 15.78 +/- 1.00 0.006% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% QB SER 13 - HG12 ILE 89 27.33 +/- 1.49 0.000% * 0.0933% (0.95 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HG3 LYS+ 99 24.90 +/- 0.70 0.000% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HG3 LYS+ 99 29.62 +/- 0.70 0.000% * 0.0079% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 1042 (1.74, 1.22, 26.04 ppm): 12 chemical-shift based assignments, quality = 0.709, support = 5.32, residual support = 209.3: * O T HB ILE 89 - HG12 ILE 89 2.65 +/- 0.17 32.187% * 87.7941% (0.80 10.00 5.20 214.40) = 87.242% kept O T HB2 LYS+ 99 - HG3 LYS+ 99 2.50 +/- 0.21 47.912% * 6.8608% (0.06 10.00 6.44 174.51) = 10.148% kept O HB3 LYS+ 99 - HG3 LYS+ 99 2.92 +/- 0.22 19.863% * 4.2545% (0.15 1.00 5.10 174.51) = 2.609% kept T HB VAL 43 - HG12 ILE 89 9.02 +/- 0.68 0.022% * 0.2441% (0.22 10.00 0.02 0.02) = 0.000% QD LYS+ 81 - HG12 ILE 89 10.32 +/- 0.97 0.011% * 0.0192% (0.18 1.00 0.02 0.02) = 0.000% T HB VAL 43 - HG3 LYS+ 99 13.62 +/- 0.66 0.002% * 0.0990% (0.09 10.00 0.02 0.02) = 0.000% QG1 ILE 56 - HG12 ILE 89 12.73 +/- 0.94 0.003% * 0.0305% (0.28 1.00 0.02 0.02) = 0.000% T QG1 ILE 56 - HG3 LYS+ 99 18.13 +/- 0.77 0.000% * 0.1236% (0.11 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 99 - HG12 ILE 89 20.02 +/- 0.58 0.000% * 0.1692% (0.15 10.00 0.02 0.02) = 0.000% T HB ILE 89 - HG3 LYS+ 99 23.05 +/- 0.66 0.000% * 0.3561% (0.32 10.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG12 ILE 89 19.91 +/- 0.75 0.000% * 0.0411% (0.38 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - HG3 LYS+ 99 27.15 +/- 0.80 0.000% * 0.0078% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 1043 (0.63, 1.22, 26.04 ppm): 6 chemical-shift based assignments, quality = 0.997, support = 6.15, residual support = 213.8: * O T QG2 ILE 89 - HG12 ILE 89 3.07 +/- 0.20 67.489% * 98.8829% (1.00 10.00 6.17 214.40) = 99.702% kept QD1 LEU 104 - HG3 LYS+ 99 3.54 +/- 0.28 31.714% * 0.6276% (0.06 1.00 2.03 18.75) = 0.297% QG1 VAL 83 - HG12 ILE 89 6.96 +/- 0.95 0.791% * 0.0520% (0.53 1.00 0.02 0.02) = 0.001% T QG2 ILE 89 - HG3 LYS+ 99 18.80 +/- 0.48 0.001% * 0.4010% (0.41 10.00 0.02 0.02) = 0.000% QG1 VAL 83 - HG3 LYS+ 99 17.13 +/- 0.63 0.002% * 0.0211% (0.21 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HG12 ILE 89 16.79 +/- 0.71 0.003% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 1044 (1.22, 1.22, 26.04 ppm): 2 diagonal assignments: * HG12 ILE 89 - HG12 ILE 89 (1.00) kept HG3 LYS+ 99 - HG3 LYS+ 99 (0.17) kept Peak 1045 (4.46, 4.46, 56.09 ppm): 1 diagonal assignment: * HA GLN 90 - HA GLN 90 (0.96) kept Peak 1046 (2.15, 4.46, 56.09 ppm): 6 chemical-shift based assignments, quality = 0.785, support = 3.96, residual support = 95.2: * O T HB2 GLN 90 - HA GLN 90 2.54 +/- 0.28 99.978% * 98.5005% (0.78 10.00 3.96 95.24) = 100.000% kept T HB3 GLU- 79 - HA GLN 90 10.89 +/- 0.52 0.021% * 1.1636% (0.93 10.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HA GLN 90 22.46 +/- 0.67 0.000% * 0.1164% (0.93 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HA GLN 90 21.60 +/- 0.60 0.000% * 0.0746% (0.59 1.00 0.02 0.02) = 0.000% QB GLU- 36 - HA GLN 90 25.35 +/- 0.38 0.000% * 0.1206% (0.96 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA GLN 90 31.21 +/- 0.52 0.000% * 0.0243% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 4.33 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 = 95.2: * O T HB3 GLN 90 - HA GLN 90 2.87 +/- 0.15 98.592% * 99.0333% (0.82 10.00 3.97 95.24) = 99.999% kept QB LYS+ 81 - HA GLN 90 6.30 +/- 0.79 1.067% * 0.1063% (0.88 1.00 0.02 0.02) = 0.001% HB2 MET 92 - HA GLN 90 7.71 +/- 0.96 0.322% * 0.0577% (0.48 1.00 0.02 0.10) = 0.000% QB LYS+ 106 - HA GLN 90 14.06 +/- 0.49 0.008% * 0.1094% (0.90 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA GLN 90 15.51 +/- 0.99 0.005% * 0.1122% (0.93 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA GLN 90 17.25 +/- 1.40 0.003% * 0.0719% (0.59 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA GLN 90 19.05 +/- 0.63 0.001% * 0.0767% (0.63 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA GLN 90 20.32 +/- 0.58 0.001% * 0.0671% (0.55 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA GLN 90 22.18 +/- 0.48 0.000% * 0.0906% (0.75 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA GLN 90 21.71 +/- 0.49 0.001% * 0.0767% (0.63 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA GLN 90 22.85 +/- 0.89 0.000% * 0.0366% (0.30 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA GLN 90 30.58 +/- 0.60 0.000% * 0.0990% (0.82 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA GLN 90 30.16 +/- 1.76 0.000% * 0.0624% (0.52 1.00 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 1048 (2.27, 4.46, 56.09 ppm): 9 chemical-shift based assignments, quality = 0.879, support = 3.6, residual support = 95.2: * O T QG GLN 90 - HA GLN 90 2.65 +/- 0.44 99.744% * 99.3855% (0.88 10.00 3.60 95.24) = 100.000% kept HG3 MET 92 - HA GLN 90 7.81 +/- 1.23 0.248% * 0.0171% (0.15 1.00 0.02 0.10) = 0.000% HB2 ASP- 44 - HA GLN 90 14.46 +/- 0.76 0.006% * 0.1098% (0.97 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA GLN 90 20.17 +/- 0.93 0.001% * 0.1048% (0.93 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HA GLN 90 24.76 +/- 1.53 0.000% * 0.1086% (0.96 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA GLN 90 22.65 +/- 0.79 0.000% * 0.0627% (0.55 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HA GLN 90 25.23 +/- 1.45 0.000% * 0.1106% (0.98 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA GLN 90 21.50 +/- 1.02 0.001% * 0.0247% (0.22 1.00 0.02 0.02) = 0.000% QB MET 11 - HA GLN 90 33.93 +/- 2.95 0.000% * 0.0761% (0.67 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.03 A, kept. Peak 1049 (4.46, 2.15, 31.73 ppm): 10 chemical-shift based assignments, quality = 0.785, support = 3.96, residual support = 95.2: * O T HA GLN 90 - HB2 GLN 90 2.54 +/- 0.28 99.970% * 98.8405% (0.78 10.00 3.96 95.24) = 100.000% kept T HA GLN 90 - HB3 GLU- 79 10.89 +/- 0.52 0.021% * 0.7153% (0.57 10.00 0.02 0.02) = 0.000% HA ALA 110 - HB2 GLN 90 15.42 +/- 0.80 0.003% * 0.0931% (0.74 1.00 0.02 0.02) = 0.000% HA PHE 55 - HB2 GLN 90 19.93 +/- 1.15 0.001% * 0.0999% (0.79 1.00 0.02 0.02) = 0.000% HA ALA 110 - HB3 GLU- 79 18.47 +/- 0.71 0.001% * 0.0674% (0.53 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB3 GLU- 79 17.06 +/- 0.56 0.001% * 0.0355% (0.28 1.00 0.02 0.02) = 0.000% HA PHE 55 - HB3 GLU- 79 20.57 +/- 1.08 0.000% * 0.0723% (0.57 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB2 GLN 90 20.11 +/- 0.45 0.001% * 0.0491% (0.39 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB2 GLN 90 17.37 +/- 0.80 0.001% * 0.0156% (0.12 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB3 GLU- 79 20.64 +/- 0.60 0.000% * 0.0113% (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 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 = 95.2: * O T HB3 GLN 90 - HB2 GLN 90 1.75 +/- 0.00 99.927% * 96.7995% (0.67 10.00 3.99 95.24) = 100.000% kept QB LYS+ 81 - HB3 GLU- 79 6.85 +/- 0.13 0.028% * 0.0752% (0.52 1.00 0.02 1.54) = 0.000% QB LYS+ 81 - HB2 GLN 90 7.65 +/- 0.41 0.015% * 0.1039% (0.72 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HB2 GLN 90 7.96 +/- 1.82 0.026% * 0.0564% (0.39 1.00 0.02 0.10) = 0.000% T HB3 GLN 90 - HB3 GLU- 79 13.00 +/- 0.42 0.001% * 0.7005% (0.48 10.00 0.02 0.02) = 0.000% HB3 GLN 30 - HB3 GLU- 79 12.66 +/- 0.71 0.001% * 0.0543% (0.37 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HB2 GLN 90 14.73 +/- 0.77 0.000% * 0.1070% (0.74 1.00 0.02 0.02) = 0.000% HB ILE 56 - HB2 GLN 90 16.19 +/- 1.23 0.000% * 0.1096% (0.76 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HB3 GLU- 79 14.67 +/- 1.11 0.000% * 0.0408% (0.28 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HB3 GLU- 79 16.55 +/- 0.59 0.000% * 0.0641% (0.44 1.00 0.02 0.02) = 0.000% HB ILE 56 - HB3 GLU- 79 17.56 +/- 1.23 0.000% * 0.0793% (0.55 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HB3 GLU- 79 17.36 +/- 0.63 0.000% * 0.0774% (0.53 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB3 GLU- 79 17.21 +/- 1.85 0.000% * 0.0509% (0.35 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 GLN 90 17.92 +/- 1.26 0.000% * 0.0703% (0.49 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 38 - HB2 GLN 90 32.24 +/- 0.67 0.000% * 0.9680% (0.67 10.00 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 GLN 90 21.13 +/- 0.61 0.000% * 0.0750% (0.52 1.00 0.02 0.02) = 0.000% HB ILE 103 - HB2 GLN 90 21.24 +/- 0.68 0.000% * 0.0656% (0.45 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 GLN 90 22.62 +/- 0.72 0.000% * 0.0750% (0.52 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 GLN 90 23.98 +/- 0.43 0.000% * 0.0886% (0.61 1.00 0.02 0.02) = 0.000% HB ILE 103 - HB3 GLU- 79 22.86 +/- 0.80 0.000% * 0.0475% (0.33 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB3 GLU- 79 23.50 +/- 0.69 0.000% * 0.0543% (0.37 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HB3 GLU- 79 21.66 +/- 1.14 0.000% * 0.0259% (0.18 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HB2 GLN 90 23.83 +/- 0.94 0.000% * 0.0358% (0.25 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB3 GLU- 79 27.31 +/- 0.71 0.000% * 0.0701% (0.48 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HB3 GLU- 79 25.99 +/- 0.81 0.000% * 0.0441% (0.30 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 GLN 90 31.79 +/- 1.78 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 = 3.92, residual support = 95.2: * O T QG GLN 90 - HB2 GLN 90 2.32 +/- 0.11 99.602% * 96.7466% (0.72 10.00 3.92 95.24) = 100.000% kept T QG GLN 90 - HB3 GLU- 79 11.43 +/- 1.20 0.009% * 0.7002% (0.52 10.00 0.02 0.02) = 0.000% HG3 MET 92 - HB2 GLN 90 7.57 +/- 2.16 0.375% * 0.0166% (0.12 1.00 0.02 0.10) = 0.000% HB2 ASP- 44 - HB3 GLU- 79 11.74 +/- 0.46 0.006% * 0.0774% (0.57 1.00 0.02 0.02) = 0.000% T HB2 GLU- 29 - HB3 GLU- 79 14.13 +/- 1.44 0.002% * 0.1738% (0.13 10.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 GLN 90 16.20 +/- 0.54 0.001% * 0.1069% (0.79 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB3 GLU- 79 15.45 +/- 0.53 0.001% * 0.0739% (0.55 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HB3 GLU- 79 16.93 +/- 1.59 0.001% * 0.0765% (0.57 1.00 0.02 0.02) = 0.000% T QB MET 11 - HB3 GLU- 79 26.35 +/- 2.91 0.000% * 0.5363% (0.40 10.00 0.02 0.02) = 0.000% QG GLU- 15 - HB3 GLU- 79 18.84 +/- 1.41 0.000% * 0.0779% (0.58 1.00 0.02 0.02) = 0.000% T HB2 GLU- 29 - HB2 GLN 90 23.58 +/- 1.14 0.000% * 0.2402% (0.18 10.00 0.02 0.02) = 0.000% HG3 MET 92 - HB3 GLU- 79 15.44 +/- 1.32 0.001% * 0.0120% (0.09 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 GLN 90 21.98 +/- 0.93 0.000% * 0.1020% (0.76 1.00 0.02 0.02) = 0.000% T QB MET 11 - HB2 GLN 90 35.75 +/- 2.93 0.000% * 0.7410% (0.55 10.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 GLN 90 23.68 +/- 0.89 0.000% * 0.0611% (0.45 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 GLU- 79 22.72 +/- 1.03 0.000% * 0.0442% (0.33 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HB2 GLN 90 26.59 +/- 1.53 0.000% * 0.1057% (0.78 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HB2 GLN 90 26.96 +/- 1.36 0.000% * 0.1076% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.02 A, kept. Peak 1053 (4.46, 1.87, 31.73 ppm): 5 chemical-shift based assignments, quality = 0.819, support = 3.97, residual support = 95.2: * O T HA GLN 90 - HB3 GLN 90 2.87 +/- 0.15 99.990% * 99.7400% (0.82 10.00 3.97 95.24) = 100.000% kept HA ALA 110 - HB3 GLN 90 15.00 +/- 0.66 0.005% * 0.0939% (0.77 1.00 0.02 0.02) = 0.000% HA PHE 55 - HB3 GLN 90 19.50 +/- 1.11 0.001% * 0.1009% (0.83 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB3 GLN 90 19.96 +/- 0.67 0.001% * 0.0495% (0.41 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB3 GLN 90 17.05 +/- 0.44 0.002% * 0.0157% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 3.57 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 = 95.2: * O T HB2 GLN 90 - HB3 GLN 90 1.75 +/- 0.00 99.999% * 98.2851% (0.67 10.00 3.99 95.24) = 100.000% kept T HB3 GLU- 79 - HB3 GLN 90 13.00 +/- 0.42 0.001% * 1.1611% (0.79 10.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HB3 GLN 90 24.67 +/- 0.93 0.000% * 0.1161% (0.79 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HB3 GLN 90 23.78 +/- 0.78 0.000% * 0.0744% (0.51 1.00 0.02 0.02) = 0.000% QB GLU- 36 - HB3 GLN 90 27.13 +/- 0.69 0.000% * 0.1203% (0.82 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 38 - HB3 GLN 90 32.87 +/- 0.86 0.000% * 0.2429% (0.17 10.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1055 (1.87, 1.87, 31.73 ppm): 1 diagonal assignment: * HB3 GLN 90 - HB3 GLN 90 (0.70) kept Peak 1056 (2.27, 1.87, 31.73 ppm): 9 chemical-shift based assignments, quality = 0.749, support = 3.92, residual support = 95.2: * O T QG GLN 90 - HB3 GLN 90 2.45 +/- 0.12 99.407% * 99.3855% (0.75 10.00 3.92 95.24) = 100.000% kept HG3 MET 92 - HB3 GLN 90 7.16 +/- 2.06 0.591% * 0.0171% (0.13 1.00 0.02 0.10) = 0.000% HB2 ASP- 44 - HB3 GLN 90 15.99 +/- 0.56 0.001% * 0.1098% (0.83 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB3 GLN 90 21.79 +/- 0.86 0.000% * 0.1048% (0.79 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 GLN 90 23.34 +/- 0.49 0.000% * 0.0627% (0.47 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HB3 GLN 90 26.51 +/- 1.57 0.000% * 0.1086% (0.82 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HB3 GLN 90 26.87 +/- 1.38 0.000% * 0.1106% (0.83 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB3 GLN 90 23.71 +/- 1.11 0.000% * 0.0247% (0.19 1.00 0.02 0.02) = 0.000% QB MET 11 - HB3 GLN 90 35.63 +/- 2.99 0.000% * 0.0761% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 1057 (4.46, 2.27, 34.07 ppm): 5 chemical-shift based assignments, quality = 0.879, support = 3.6, residual support = 95.2: * O T HA GLN 90 - QG GLN 90 2.65 +/- 0.44 99.978% * 99.7400% (0.88 10.00 3.60 95.24) = 100.000% kept HA ALA 110 - QG GLN 90 14.01 +/- 1.21 0.012% * 0.0939% (0.83 1.00 0.02 0.02) = 0.000% HA PHE 55 - QG GLN 90 18.31 +/- 1.12 0.002% * 0.1009% (0.89 1.00 0.02 0.02) = 0.000% HA VAL 42 - QG GLN 90 17.42 +/- 0.90 0.002% * 0.0495% (0.44 1.00 0.02 0.02) = 0.000% HA VAL 107 - QG GLN 90 15.32 +/- 1.14 0.006% * 0.0157% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.56 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 = 3.92, residual support = 95.2: * O T HB2 GLN 90 - QG GLN 90 2.32 +/- 0.11 99.990% * 97.8434% (0.72 10.00 3.92 95.24) = 100.000% kept T HB3 GLU- 79 - QG GLN 90 11.43 +/- 1.20 0.009% * 1.1559% (0.85 10.00 0.02 0.02) = 0.000% T HG3 GLU- 29 - QG GLN 90 20.41 +/- 1.40 0.000% * 0.7411% (0.54 10.00 0.02 0.02) = 0.000% HB3 GLU- 29 - QG GLN 90 21.24 +/- 1.22 0.000% * 0.1156% (0.85 1.00 0.02 0.02) = 0.000% QB GLU- 36 - QG GLN 90 23.48 +/- 0.99 0.000% * 0.1198% (0.88 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - QG GLN 90 28.66 +/- 1.01 0.000% * 0.0242% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.47 A violated in 0 structures by 0.01 A, kept. Peak 1059 (1.87, 2.27, 34.07 ppm): 13 chemical-shift based assignments, quality = 0.748, support = 3.92, residual support = 95.1: * O T HB3 GLN 90 - QG GLN 90 2.45 +/- 0.12 98.325% * 89.3668% (0.75 10.00 3.92 95.24) = 99.874% kept T HB2 MET 92 - QG GLN 90 7.41 +/- 2.10 1.122% * 9.8129% (0.44 10.00 0.38 0.10) = 0.125% QB LYS+ 81 - QG GLN 90 6.47 +/- 1.22 0.542% * 0.0960% (0.80 1.00 0.02 0.02) = 0.001% QB LYS+ 106 - QG GLN 90 12.73 +/- 0.77 0.006% * 0.0988% (0.83 1.00 0.02 0.02) = 0.000% HB ILE 56 - QG GLN 90 14.77 +/- 1.23 0.002% * 0.1012% (0.85 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG GLN 90 16.65 +/- 1.09 0.001% * 0.0649% (0.54 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QG GLN 90 18.26 +/- 1.19 0.001% * 0.0692% (0.58 1.00 0.02 0.02) = 0.000% HB ILE 103 - QG GLN 90 18.17 +/- 0.94 0.001% * 0.0606% (0.51 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QG GLN 90 19.76 +/- 1.09 0.000% * 0.0692% (0.58 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QG GLN 90 20.83 +/- 0.97 0.000% * 0.0818% (0.69 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG GLN 90 21.54 +/- 0.92 0.000% * 0.0330% (0.28 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG GLN 90 28.02 +/- 1.04 0.000% * 0.0894% (0.75 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QG GLN 90 28.06 +/- 1.80 0.000% * 0.0563% (0.47 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 1060 (2.27, 2.27, 34.07 ppm): 1 diagonal assignment: * QG GLN 90 - QG GLN 90 (0.80) kept Peak 1061 (4.49, 4.49, 51.73 ppm): 1 diagonal assignment: * HA ALA 91 - HA ALA 91 (1.00) kept Peak 1062 (1.25, 4.49, 51.73 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 2.24, residual support = 14.2: * O T QB ALA 91 - HA ALA 91 2.13 +/- 0.02 99.978% * 98.3255% (1.00 10.00 2.24 14.17) = 100.000% kept QG2 ILE 56 - HA ALA 91 9.30 +/- 0.80 0.016% * 0.0714% (0.73 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA ALA 91 11.87 +/- 1.73 0.005% * 0.0596% (0.61 1.00 0.02 0.02) = 0.000% T QG2 THR 23 - HA ALA 91 16.02 +/- 1.33 0.001% * 0.2189% (0.22 10.00 0.02 0.02) = 0.000% T QG2 THR 39 - HA ALA 91 21.88 +/- 0.72 0.000% * 0.9833% (1.00 10.00 0.02 0.02) = 0.000% QB ALA 34 - HA ALA 91 19.39 +/- 0.67 0.000% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA ALA 91 21.44 +/- 1.58 0.000% * 0.0821% (0.84 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA ALA 91 22.43 +/- 1.31 0.000% * 0.0557% (0.57 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA ALA 91 26.84 +/- 0.62 0.000% * 0.0636% (0.65 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA ALA 91 31.63 +/- 0.66 0.000% * 0.0882% (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 1063 (4.49, 1.25, 21.56 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 2.24, residual support = 14.2: * O T HA ALA 91 - QB ALA 91 2.13 +/- 0.02 99.881% * 99.0540% (1.00 10.00 2.24 14.17) = 100.000% kept HA TRP 27 - QG2 THR 23 7.05 +/- 0.35 0.081% * 0.0096% (0.10 1.00 0.02 2.38) = 0.000% HA PRO 52 - QB ALA 91 9.66 +/- 1.20 0.018% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% HA VAL 107 - QB ALA 91 12.57 +/- 1.93 0.004% * 0.0956% (0.97 1.00 0.02 0.02) = 0.000% HA ALA 110 - QB ALA 91 10.06 +/- 0.92 0.011% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HA TRP 27 - QG2 THR 39 11.90 +/- 0.37 0.003% * 0.0432% (0.44 1.00 0.02 0.02) = 0.000% T HA ALA 91 - QG2 THR 23 16.02 +/- 1.33 0.001% * 0.1041% (0.11 10.00 0.02 0.02) = 0.000% HA TRP 27 - QB ALA 91 15.58 +/- 0.38 0.001% * 0.0914% (0.92 1.00 0.02 0.02) = 0.000% T HA ALA 91 - QG2 THR 39 21.88 +/- 0.72 0.000% * 0.4678% (0.47 10.00 0.02 0.02) = 0.000% HA VAL 107 - QG2 THR 39 16.15 +/- 0.34 0.001% * 0.0451% (0.46 1.00 0.02 0.02) = 0.000% HA ALA 110 - QG2 THR 39 18.63 +/- 0.51 0.000% * 0.0093% (0.09 1.00 0.02 0.02) = 0.000% HA PRO 52 - QG2 THR 39 22.79 +/- 0.67 0.000% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% HA VAL 107 - QG2 THR 23 22.03 +/- 0.41 0.000% * 0.0101% (0.10 1.00 0.02 0.02) = 0.000% HA PRO 52 - QG2 THR 23 22.14 +/- 0.69 0.000% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% HA ALA 110 - QG2 THR 23 21.31 +/- 0.51 0.000% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.66 A violated in 0 structures by 0.00 A, kept. Peak 1064 (1.25, 1.25, 21.56 ppm): 3 diagonal assignments: * QB ALA 91 - QB ALA 91 (1.00) kept QG2 THR 39 - QG2 THR 39 (0.47) kept QG2 THR 23 - QG2 THR 23 (0.02) kept Peak 1065 (5.07, 3.58, 50.24 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 5.31, residual support = 128.2: * O T HA PRO 93 - HD2 PRO 93 3.98 +/- 0.00 100.000% *100.0000% (0.73 10.00 5.31 128.23) = 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 = 128.2: * O T HB2 PRO 93 - HD2 PRO 93 4.04 +/- 0.00 51.456% * 99.2584% (0.73 10.00 5.40 128.23) = 99.970% kept HG3 PRO 52 - HD2 PRO 93 4.23 +/- 1.01 47.104% * 0.0306% (0.22 1.00 0.02 0.55) = 0.028% HB VAL 108 - HD2 PRO 93 7.93 +/- 0.77 1.169% * 0.0795% (0.58 1.00 0.02 0.02) = 0.002% HB2 ARG+ 54 - HD2 PRO 93 10.38 +/- 0.62 0.175% * 0.0861% (0.63 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - HD2 PRO 93 12.04 +/- 0.64 0.078% * 0.0306% (0.22 1.00 0.02 0.02) = 0.000% HB ILE 119 - HD2 PRO 93 16.33 +/- 0.91 0.012% * 0.0562% (0.41 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HD2 PRO 93 22.08 +/- 0.84 0.002% * 0.2760% (0.20 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HD2 PRO 93 20.93 +/- 0.49 0.003% * 0.0562% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HD2 PRO 93 27.69 +/- 0.24 0.000% * 0.0483% (0.35 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HD2 PRO 93 27.25 +/- 2.05 0.001% * 0.0373% (0.27 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HD2 PRO 93 35.64 +/- 3.20 0.000% * 0.0408% (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 1067 (1.81, 3.58, 50.24 ppm): 10 chemical-shift based assignments, quality = 0.726, support = 4.0, residual support = 128.2: * O T HG2 PRO 93 - HD2 PRO 93 2.30 +/- 0.00 97.080% * 99.4388% (0.73 10.00 4.00 128.23) = 99.999% kept HB3 PRO 52 - HD2 PRO 93 4.48 +/- 0.69 2.918% * 0.0307% (0.22 1.00 0.02 0.55) = 0.001% QB LYS+ 65 - HD2 PRO 93 17.62 +/- 0.65 0.000% * 0.0831% (0.61 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HD2 PRO 93 18.26 +/- 0.80 0.000% * 0.0892% (0.65 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 PRO 93 18.41 +/- 0.43 0.000% * 0.0563% (0.41 1.00 0.02 0.02) = 0.000% HB VAL 41 - HD2 PRO 93 19.64 +/- 0.42 0.000% * 0.0722% (0.53 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HD2 PRO 93 20.29 +/- 0.33 0.000% * 0.0796% (0.58 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HD2 PRO 93 21.14 +/- 0.53 0.000% * 0.0918% (0.67 1.00 0.02 0.02) = 0.000% HG LEU 123 - HD2 PRO 93 21.75 +/- 0.88 0.000% * 0.0307% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HD2 PRO 93 21.79 +/- 1.20 0.000% * 0.0276% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 1068 (3.58, 3.58, 50.24 ppm): 1 diagonal assignment: * HD2 PRO 93 - HD2 PRO 93 (0.53) kept Peak 1069 (3.34, 3.58, 50.24 ppm): 6 chemical-shift based assignments, quality = 0.651, support = 4.0, residual support = 128.2: * O T HD3 PRO 93 - HD2 PRO 93 1.75 +/- 0.00 99.793% * 98.6805% (0.65 10.00 4.00 128.23) = 100.000% kept HB3 CYS 53 - HD2 PRO 93 5.41 +/- 0.91 0.172% * 0.1091% (0.72 1.00 0.02 0.13) = 0.000% QB PHE 55 - HD2 PRO 93 7.25 +/- 1.10 0.032% * 0.0881% (0.58 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HD2 PRO 93 10.64 +/- 0.75 0.002% * 0.0579% (0.38 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HD2 PRO 93 12.04 +/- 0.58 0.001% * 0.1100% (0.73 1.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HD2 PRO 93 23.26 +/- 1.36 0.000% * 0.9545% (0.63 10.00 0.02 0.02) = 0.000% Distance limit 2.56 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 = 128.2: * O T HA PRO 93 - HD3 PRO 93 3.79 +/- 0.00 99.996% * 99.8223% (0.90 10.00 5.31 128.23) = 100.000% kept T HA PRO 93 - HD3 PRO 68 20.63 +/- 1.30 0.004% * 0.1777% (0.16 10.00 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 1071 (2.06, 3.34, 50.24 ppm): 22 chemical-shift based assignments, quality = 0.886, support = 5.33, residual support = 126.0: * O T HB2 PRO 93 - HD3 PRO 93 3.53 +/- 0.00 53.778% * 95.3446% (0.90 10.00 5.40 128.23) = 98.240% kept HG3 PRO 52 - HD3 PRO 93 3.84 +/- 1.40 45.775% * 2.0043% (0.28 1.00 1.36 0.55) = 1.758% kept T HB2 ARG+ 54 - HD3 PRO 93 9.63 +/- 0.61 0.124% * 0.8270% (0.78 10.00 0.02 0.02) = 0.002% HB VAL 108 - HD3 PRO 93 9.39 +/- 0.85 0.184% * 0.0763% (0.72 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - HD3 PRO 93 12.29 +/- 0.52 0.031% * 0.0294% (0.28 1.00 0.02 0.02) = 0.000% T HB2 GLU- 14 - HD3 PRO 68 14.74 +/- 1.36 0.013% * 0.0637% (0.06 10.00 0.02 0.02) = 0.000% HB ILE 119 - HD3 PRO 68 11.54 +/- 1.38 0.057% * 0.0096% (0.09 1.00 0.02 0.02) = 0.000% T HG2 MET 11 - HD3 PRO 68 18.92 +/- 2.79 0.005% * 0.0698% (0.07 10.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HD3 PRO 93 21.67 +/- 0.86 0.001% * 0.2651% (0.25 10.00 0.02 0.02) = 0.000% T HB2 PRO 93 - HD3 PRO 68 20.20 +/- 1.29 0.001% * 0.1697% (0.16 10.00 0.02 0.02) = 0.000% HB ILE 119 - HD3 PRO 93 17.21 +/- 0.79 0.004% * 0.0540% (0.51 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HD3 PRO 68 17.71 +/- 0.83 0.004% * 0.0472% (0.04 10.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HD3 PRO 68 22.74 +/- 1.31 0.001% * 0.1472% (0.14 10.00 0.02 0.02) = 0.000% T HB2 GLU- 14 - HD3 PRO 93 26.69 +/- 2.10 0.000% * 0.3578% (0.34 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HD3 PRO 93 20.68 +/- 0.53 0.001% * 0.0540% (0.51 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HD3 PRO 68 15.88 +/- 0.89 0.007% * 0.0096% (0.09 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - HD3 PRO 68 15.47 +/- 1.11 0.008% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HD3 PRO 68 17.76 +/- 1.09 0.004% * 0.0083% (0.08 1.00 0.02 0.02) = 0.000% T HG2 MET 11 - HD3 PRO 93 35.14 +/- 3.23 0.000% * 0.3920% (0.37 10.00 0.02 0.02) = 0.000% HB VAL 108 - HD3 PRO 68 21.64 +/- 1.17 0.001% * 0.0136% (0.13 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HD3 PRO 93 28.39 +/- 0.29 0.000% * 0.0464% (0.44 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - HD3 PRO 68 25.29 +/- 1.59 0.000% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.04 A, kept. Peak 1072 (1.81, 3.34, 50.24 ppm): 20 chemical-shift based assignments, quality = 0.89, support = 3.97, residual support = 126.9: * O T HG2 PRO 93 - HD3 PRO 93 2.91 +/- 0.00 62.212% * 89.6937% (0.90 10.00 4.00 128.23) = 98.981% kept T HB3 PRO 52 - HD3 PRO 93 4.58 +/- 0.82 5.980% * 9.5337% (0.28 10.00 0.69 0.55) = 1.011% kept QB LYS+ 66 - HD3 PRO 68 3.92 +/- 1.36 30.883% * 0.0143% (0.14 1.00 0.02 0.02) = 0.008% QB LYS+ 65 - HD3 PRO 68 6.51 +/- 0.63 0.550% * 0.0133% (0.13 1.00 0.02 0.02) = 0.000% HG LEU 123 - HD3 PRO 68 7.87 +/- 1.40 0.320% * 0.0049% (0.05 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HD3 PRO 68 11.31 +/- 0.86 0.015% * 0.0128% (0.13 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HD3 PRO 68 11.06 +/- 1.06 0.030% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HD3 PRO 93 17.58 +/- 0.57 0.001% * 0.0749% (0.75 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HD3 PRO 93 18.60 +/- 0.68 0.001% * 0.0804% (0.80 1.00 0.02 0.02) = 0.000% T HG2 PRO 93 - HD3 PRO 68 21.48 +/- 1.42 0.000% * 0.1596% (0.16 10.00 0.02 0.02) = 0.000% HB VAL 41 - HD3 PRO 68 14.86 +/- 0.90 0.003% * 0.0116% (0.12 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HD3 PRO 93 20.46 +/- 0.33 0.001% * 0.0718% (0.72 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD3 PRO 93 19.34 +/- 0.42 0.001% * 0.0508% (0.51 1.00 0.02 0.02) = 0.000% HB VAL 41 - HD3 PRO 93 20.15 +/- 0.42 0.001% * 0.0651% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HD3 PRO 93 22.08 +/- 0.48 0.000% * 0.0828% (0.83 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HD3 PRO 68 17.83 +/- 1.62 0.001% * 0.0147% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HD3 PRO 93 21.25 +/- 1.26 0.000% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HD3 PRO 68 23.84 +/- 1.65 0.000% * 0.0493% (0.05 10.00 0.02 0.02) = 0.000% HG LEU 123 - HD3 PRO 93 22.52 +/- 0.81 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD3 PRO 68 19.23 +/- 1.14 0.001% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.19 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 = 128.2: * O T HD2 PRO 93 - HD3 PRO 93 1.75 +/- 0.00 99.997% * 99.5607% (0.65 10.00 4.00 128.23) = 100.000% kept HA THR 77 - HD3 PRO 93 10.30 +/- 0.67 0.003% * 0.1230% (0.80 1.00 0.02 0.02) = 0.000% HB2 TRP 27 - HD3 PRO 93 18.59 +/- 0.43 0.000% * 0.0996% (0.65 1.00 0.02 0.02) = 0.000% T HD2 PRO 93 - HD3 PRO 68 23.26 +/- 1.36 0.000% * 0.1772% (0.12 10.00 0.02 0.02) = 0.000% HB2 TRP 27 - HD3 PRO 68 22.30 +/- 0.65 0.000% * 0.0177% (0.12 1.00 0.02 0.02) = 0.000% HA THR 77 - HD3 PRO 68 25.18 +/- 0.99 0.000% * 0.0219% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.68 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 = 128.2: * O T HB2 PRO 93 - HA PRO 93 2.30 +/- 0.00 99.678% * 99.2584% (1.00 10.00 5.98 128.23) = 100.000% kept HG3 PRO 52 - HA PRO 93 7.16 +/- 1.23 0.221% * 0.0306% (0.31 1.00 0.02 0.55) = 0.000% HB VAL 108 - HA PRO 93 7.97 +/- 1.08 0.084% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA PRO 93 11.20 +/- 0.74 0.008% * 0.0861% (0.87 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - HA PRO 93 11.68 +/- 0.85 0.007% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HA PRO 93 18.24 +/- 0.83 0.000% * 0.2760% (0.28 10.00 0.02 0.02) = 0.000% HB ILE 119 - HA PRO 93 15.42 +/- 0.61 0.001% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA PRO 93 17.10 +/- 0.50 0.001% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HA PRO 93 23.63 +/- 2.15 0.000% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA PRO 93 24.85 +/- 0.34 0.000% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HA PRO 93 32.30 +/- 3.03 0.000% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.22 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 = 128.2: * O T HG2 PRO 93 - HA PRO 93 3.97 +/- 0.00 96.637% * 99.4388% (1.00 10.00 5.31 128.23) = 99.999% kept HB3 PRO 52 - HA PRO 93 7.22 +/- 0.67 3.235% * 0.0307% (0.31 1.00 0.02 0.55) = 0.001% QB LYS+ 65 - HA PRO 93 15.61 +/- 0.48 0.027% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HA PRO 93 16.34 +/- 0.49 0.020% * 0.0892% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 41 - HA PRO 93 16.51 +/- 0.42 0.019% * 0.0722% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HA PRO 93 16.77 +/- 0.30 0.017% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA PRO 93 16.20 +/- 0.43 0.021% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HA PRO 93 19.34 +/- 0.40 0.007% * 0.0918% (0.92 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HA PRO 93 18.52 +/- 1.15 0.010% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA PRO 93 20.15 +/- 0.80 0.006% * 0.0307% (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 1078 (3.58, 5.07, 63.17 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 5.31, residual support = 128.2: * O T HD2 PRO 93 - HA PRO 93 3.98 +/- 0.00 98.963% * 99.7770% (0.73 10.00 5.31 128.23) = 99.999% kept HA THR 77 - HA PRO 93 8.71 +/- 0.67 1.009% * 0.1232% (0.90 1.00 0.02 0.02) = 0.001% HB2 TRP 27 - HA PRO 93 15.51 +/- 0.49 0.029% * 0.0998% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.43 A, kept. Peak 1079 (3.34, 5.07, 63.17 ppm): 6 chemical-shift based assignments, quality = 0.898, support = 5.24, residual support = 126.0: * O T HD3 PRO 93 - HA PRO 93 3.79 +/- 0.00 74.885% * 93.6198% (0.90 10.00 5.31 128.23) = 98.254% kept HB3 CYS 53 - HA PRO 93 4.79 +/- 0.73 23.791% * 5.2318% (0.99 1.00 1.01 0.13) = 1.744% kept QB PHE 55 - HA PRO 93 8.62 +/- 0.99 0.853% * 0.0836% (0.80 1.00 0.02 0.02) = 0.001% HB2 PHE 59 - HA PRO 93 9.24 +/- 0.89 0.409% * 0.0549% (0.53 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HA PRO 93 12.56 +/- 0.84 0.059% * 0.1044% (1.00 1.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HA PRO 93 20.63 +/- 1.30 0.003% * 0.9055% (0.87 10.00 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 1081 (2.06, 2.06, 34.10 ppm): 2 diagonal assignments: * HB2 PRO 93 - HB2 PRO 93 (1.00) kept HG3 GLN 30 - HG3 GLN 30 (0.02) kept Peak 1082 (1.81, 2.06, 34.10 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.4, residual support = 128.2: * O T HG2 PRO 93 - HB2 PRO 93 2.96 +/- 0.00 97.235% * 99.0260% (1.00 10.00 5.40 128.23) = 99.992% kept T HB3 PRO 52 - HB2 PRO 93 5.95 +/- 0.94 2.498% * 0.3056% (0.31 10.00 0.02 0.55) = 0.008% HB2 LEU 71 - HG3 GLN 30 8.57 +/- 0.44 0.174% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% T HB3 GLN 17 - HG3 GLN 30 12.70 +/- 1.77 0.027% * 0.0215% (0.02 10.00 0.02 0.02) = 0.000% QB LYS+ 65 - HB2 PRO 93 14.61 +/- 0.50 0.007% * 0.0827% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HB2 PRO 93 15.74 +/- 0.58 0.004% * 0.0888% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HB2 PRO 93 17.52 +/- 0.49 0.002% * 0.0793% (0.80 1.00 0.02 0.02) = 0.000% HB VAL 41 - HG3 GLN 30 11.45 +/- 0.84 0.032% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% HB VAL 41 - HB2 PRO 93 17.79 +/- 0.53 0.002% * 0.0719% (0.73 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HB2 PRO 93 17.83 +/- 0.45 0.002% * 0.0561% (0.57 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HB2 PRO 93 20.60 +/- 0.33 0.001% * 0.0914% (0.92 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HB2 PRO 93 17.93 +/- 1.25 0.002% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% T HG2 PRO 93 - HG3 GLN 30 21.65 +/- 0.96 0.001% * 0.0772% (0.08 10.00 0.02 0.02) = 0.000% HG LEU 123 - HB2 PRO 93 19.70 +/- 0.80 0.001% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HG3 GLN 30 16.80 +/- 0.90 0.003% * 0.0064% (0.07 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 GLN 30 17.32 +/- 0.75 0.003% * 0.0069% (0.07 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HG3 GLN 30 18.06 +/- 1.01 0.002% * 0.0071% (0.07 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 GLN 30 16.73 +/- 0.87 0.003% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 GLN 30 22.69 +/- 1.05 0.000% * 0.0024% (0.02 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 GLN 30 24.75 +/- 1.08 0.000% * 0.0024% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.07 A, kept. Peak 1083 (3.58, 2.06, 34.10 ppm): 6 chemical-shift based assignments, quality = 0.726, support = 5.4, residual support = 128.2: * O T HD2 PRO 93 - HB2 PRO 93 4.04 +/- 0.00 94.001% * 99.6822% (0.73 10.00 5.40 128.23) = 99.999% kept HA THR 77 - HB2 PRO 93 10.27 +/- 0.87 0.409% * 0.1231% (0.90 1.00 0.02 0.02) = 0.001% HB2 TRP 27 - HG3 GLN 30 6.91 +/- 0.88 5.537% * 0.0078% (0.06 1.00 0.02 0.02) = 0.000% HB2 TRP 27 - HB2 PRO 93 16.94 +/- 0.84 0.018% * 0.0997% (0.73 1.00 0.02 0.02) = 0.000% HA THR 77 - HG3 GLN 30 15.50 +/- 0.94 0.031% * 0.0096% (0.07 1.00 0.02 0.02) = 0.000% T HD2 PRO 93 - HG3 GLN 30 22.08 +/- 0.84 0.004% * 0.0777% (0.06 10.00 0.02 0.02) = 0.000% Distance limit 4.61 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 = 0.9, support = 5.23, residual support = 124.0: * O T HD3 PRO 93 - HB2 PRO 93 3.53 +/- 0.00 29.398% * 96.1649% (0.90 10.00 5.40 128.23) = 96.671% kept HB3 CYS 53 - HB2 PRO 93 3.07 +/- 0.75 67.374% * 1.4401% (0.99 1.00 0.27 0.13) = 3.318% kept QB PHE 55 - HB2 PRO 93 6.91 +/- 1.07 2.968% * 0.0859% (0.80 1.00 0.02 0.02) = 0.009% T HD2 ARG+ 54 - HB2 PRO 93 10.43 +/- 0.79 0.043% * 1.0723% (1.00 10.00 0.02 0.02) = 0.002% HB2 PHE 59 - HB2 PRO 93 8.25 +/- 0.75 0.210% * 0.0564% (0.53 1.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HB2 PRO 93 20.20 +/- 1.29 0.001% * 0.9301% (0.87 10.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HG3 GLN 30 17.71 +/- 0.83 0.002% * 0.0725% (0.07 10.00 0.02 0.02) = 0.000% T HD3 PRO 93 - HG3 GLN 30 21.67 +/- 0.86 0.001% * 0.0749% (0.07 10.00 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HG3 GLN 30 25.60 +/- 2.00 0.000% * 0.0836% (0.08 10.00 0.02 0.02) = 0.000% HB3 CYS 53 - HG3 GLN 30 20.14 +/- 1.07 0.001% * 0.0083% (0.08 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HG3 GLN 30 19.33 +/- 1.64 0.001% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% QB PHE 55 - HG3 GLN 30 22.65 +/- 0.83 0.000% * 0.0067% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 4.09 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 = 128.2: * O T HA PRO 93 - HG2 PRO 93 3.97 +/- 0.00 100.000% *100.0000% (1.00 10.00 5.31 128.23) = 100.000% kept Distance limit 4.80 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 = 128.2: * O T HB2 PRO 93 - HG2 PRO 93 2.96 +/- 0.00 88.568% * 98.7141% (1.00 10.00 5.40 128.23) = 99.961% kept T HG3 PRO 52 - HG2 PRO 93 4.66 +/- 0.94 11.009% * 0.3047% (0.31 10.00 0.02 0.55) = 0.038% T HG2 PRO 58 - HG2 PRO 93 9.84 +/- 0.58 0.071% * 0.3047% (0.31 10.00 0.02 0.02) = 0.000% HB VAL 108 - HG2 PRO 93 8.31 +/- 0.81 0.222% * 0.0790% (0.80 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HG2 PRO 93 8.97 +/- 0.43 0.121% * 0.0856% (0.87 1.00 0.02 0.02) = 0.000% HB ILE 119 - HG2 PRO 93 14.49 +/- 0.89 0.007% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HG2 PRO 93 21.65 +/- 0.96 0.001% * 0.2745% (0.28 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG2 PRO 93 20.41 +/- 0.70 0.001% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HG2 PRO 93 26.05 +/- 2.04 0.000% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG2 PRO 93 27.15 +/- 0.35 0.000% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HG2 PRO 93 34.21 +/- 3.30 0.000% * 0.0406% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 1087 (1.81, 1.81, 24.81 ppm): 1 diagonal assignment: * HG2 PRO 93 - HG2 PRO 93 (1.00) kept Peak 1088 (3.58, 1.81, 24.81 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 4.0, residual support = 128.2: * O T HD2 PRO 93 - HG2 PRO 93 2.30 +/- 0.00 99.995% * 99.7770% (0.73 10.00 4.00 128.23) = 100.000% kept HA THR 77 - HG2 PRO 93 12.19 +/- 0.66 0.005% * 0.1232% (0.90 1.00 0.02 0.02) = 0.000% HB2 TRP 27 - HG2 PRO 93 19.34 +/- 0.60 0.000% * 0.0998% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 1089 (3.34, 1.81, 24.81 ppm): 6 chemical-shift based assignments, quality = 0.89, support = 3.97, residual support = 127.3: * O T HD3 PRO 93 - HG2 PRO 93 2.91 +/- 0.00 86.619% * 93.0822% (0.90 10.00 4.00 128.23) = 99.255% kept HB3 CYS 53 - HG2 PRO 93 4.53 +/- 0.95 10.436% * 5.7760% (0.99 1.00 1.12 0.13) = 0.742% QB PHE 55 - HG2 PRO 93 5.69 +/- 0.90 2.755% * 0.0831% (0.80 1.00 0.02 0.02) = 0.003% HB2 PHE 59 - HG2 PRO 93 8.65 +/- 0.80 0.151% * 0.0546% (0.53 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HG2 PRO 93 10.64 +/- 0.54 0.038% * 0.1038% (1.00 1.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HG2 PRO 93 21.48 +/- 1.42 0.001% * 0.9003% (0.87 10.00 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 1090 (4.95, 4.95, 63.38 ppm): 1 diagonal assignment: * HA THR 94 - HA THR 94 (1.00) kept Peak 1091 (3.95, 4.95, 63.38 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 2.43, residual support = 25.3: * O T HB THR 94 - HA THR 94 3.02 +/- 0.02 99.854% * 99.2375% (0.84 10.00 2.43 25.30) = 100.000% kept HD2 PRO 52 - HA THR 94 10.15 +/- 0.38 0.071% * 0.0235% (0.20 1.00 0.02 0.02) = 0.000% QB SER 117 - HA THR 94 11.85 +/- 0.62 0.029% * 0.0488% (0.41 1.00 0.02 0.02) = 0.000% QB SER 48 - HA THR 94 13.59 +/- 0.40 0.012% * 0.1097% (0.92 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HA THR 94 13.60 +/- 0.32 0.012% * 0.0816% (0.69 1.00 0.02 0.02) = 0.000% QB SER 85 - HA THR 94 14.26 +/- 0.54 0.009% * 0.0992% (0.84 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HA THR 94 15.77 +/- 0.31 0.005% * 0.0908% (0.76 1.00 0.02 0.02) = 0.000% HA ALA 120 - HA THR 94 16.62 +/- 0.38 0.004% * 0.1188% (1.00 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HA THR 94 18.35 +/- 0.49 0.002% * 0.0908% (0.76 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HA THR 94 21.17 +/- 0.86 0.001% * 0.0992% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.14 A, kept. Peak 1092 (1.19, 4.95, 63.38 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.95, residual support = 25.3: * O T QG2 THR 94 - HA THR 94 2.62 +/- 0.09 99.968% * 99.7175% (1.00 10.00 2.95 25.30) = 100.000% kept HB3 LYS+ 112 - HA THR 94 12.48 +/- 0.58 0.009% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HA THR 94 11.39 +/- 0.43 0.015% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HA THR 94 13.51 +/- 0.85 0.006% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HA THR 94 16.90 +/- 0.41 0.001% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 1093 (4.95, 3.95, 72.97 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 2.43, residual support = 25.3: * O T HA THR 94 - HB THR 94 3.02 +/- 0.02 99.876% * 99.9751% (0.84 10.00 2.43 25.30) = 100.000% kept HA LYS+ 74 - HB THR 94 9.32 +/- 0.47 0.124% * 0.0249% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 1094 (3.95, 3.95, 72.97 ppm): 1 diagonal assignment: * HB THR 94 - HB THR 94 (0.70) kept Peak 1095 (1.19, 3.95, 72.97 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 2.44, residual support = 25.3: * O T QG2 THR 94 - HB THR 94 2.16 +/- 0.01 99.993% * 99.7175% (0.84 10.00 2.44 25.30) = 100.000% kept HG13 ILE 103 - HB THR 94 11.24 +/- 0.39 0.005% * 0.0308% (0.26 1.00 0.02 0.02) = 0.000% HB3 LYS+ 112 - HB THR 94 15.36 +/- 0.60 0.001% * 0.0995% (0.83 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HB THR 94 16.27 +/- 0.88 0.001% * 0.0798% (0.67 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HB THR 94 16.91 +/- 0.62 0.000% * 0.0724% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 1096 (4.95, 1.19, 21.81 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 2.95, residual support = 25.3: * O T HA THR 94 - QG2 THR 94 2.62 +/- 0.09 99.901% * 99.9751% (1.00 10.00 2.95 25.30) = 100.000% kept HA LYS+ 74 - QG2 THR 94 8.37 +/- 0.32 0.099% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 1097 (3.95, 1.19, 21.81 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 2.44, residual support = 25.3: * O T HB THR 94 - QG2 THR 94 2.16 +/- 0.01 99.967% * 99.2375% (0.84 10.00 2.44 25.30) = 100.000% kept QB SER 85 - QG2 THR 94 10.26 +/- 0.49 0.009% * 0.0992% (0.84 1.00 0.02 0.02) = 0.000% QB SER 48 - QG2 THR 94 12.14 +/- 0.26 0.003% * 0.1097% (0.92 1.00 0.02 0.02) = 0.000% QB SER 117 - QG2 THR 94 10.75 +/- 0.63 0.007% * 0.0488% (0.41 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QG2 THR 94 10.56 +/- 0.29 0.008% * 0.0235% (0.20 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - QG2 THR 94 13.34 +/- 0.42 0.002% * 0.0908% (0.76 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QG2 THR 94 13.56 +/- 0.26 0.002% * 0.0816% (0.69 1.00 0.02 0.02) = 0.000% HA ALA 120 - QG2 THR 94 14.65 +/- 0.42 0.001% * 0.1188% (1.00 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - QG2 THR 94 16.36 +/- 0.38 0.001% * 0.0908% (0.76 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QG2 THR 94 18.20 +/- 0.84 0.000% * 0.0992% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 1098 (1.19, 1.19, 21.81 ppm): 1 diagonal assignment: * QG2 THR 94 - QG2 THR 94 (1.00) kept Peak 1099 (5.96, 5.96, 55.53 ppm): 1 diagonal assignment: * HA PHE 95 - HA PHE 95 (1.00) kept Peak 1100 (3.20, 5.96, 55.53 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 3.44, residual support = 73.5: * O T HB2 PHE 95 - HA PHE 95 3.06 +/- 0.02 100.000% *100.0000% (1.00 10.00 3.44 73.54) = 100.000% kept Distance limit 3.64 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 2.62 +/- 0.10 99.994% * 99.8670% (1.00 10.00 4.00 73.54) = 100.000% kept HG2 GLN 116 - HA PHE 95 13.63 +/- 0.54 0.005% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% HG2 GLU- 25 - HA PHE 95 20.45 +/- 0.32 0.000% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 1102 (5.96, 3.20, 40.96 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 3.44, residual support = 73.5: * O T HA PHE 95 - HB2 PHE 95 3.06 +/- 0.02 100.000% *100.0000% (1.00 10.00 3.44 73.54) = 100.000% kept Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 1103 (3.20, 3.20, 40.96 ppm): 1 diagonal assignment: * HB2 PHE 95 - HB2 PHE 95 (1.00) kept Peak 1104 (2.54, 3.20, 40.96 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 73.5: * O T HB3 PHE 95 - HB2 PHE 95 1.75 +/- 0.00 99.998% * 99.8670% (1.00 10.00 3.31 73.54) = 100.000% kept HG2 GLN 116 - HB2 PHE 95 11.16 +/- 0.53 0.002% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% HG2 GLU- 25 - HB2 PHE 95 23.35 +/- 0.32 0.000% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.59 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 2.62 +/- 0.10 100.000% *100.0000% (1.00 10.00 4.00 73.54) = 100.000% kept Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 1106 (3.20, 2.54, 40.96 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 3.31, residual support = 73.5: * O T HB2 PHE 95 - HB3 PHE 95 1.75 +/- 0.00 100.000% *100.0000% (1.00 10.00 3.31 73.54) = 100.000% kept Distance limit 2.56 A violated in 0 structures by 0.00 A, kept. Peak 1107 (2.54, 2.54, 40.96 ppm): 1 diagonal assignment: * HB3 PHE 95 - HB3 PHE 95 (1.00) kept Peak 1108 (5.31, 5.31, 54.03 ppm): 1 diagonal assignment: * HA MET 96 - HA MET 96 (0.96) kept Peak 1109 (2.21, 5.31, 54.03 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 5.0, residual support = 115.5: * O T HB2 MET 96 - HA MET 96 3.06 +/- 0.01 98.419% * 99.6213% (0.98 10.00 5.00 115.54) = 99.999% kept HB2 ASP- 105 - HA MET 96 6.20 +/- 0.37 1.536% * 0.0410% (0.40 1.00 0.02 0.02) = 0.001% HB VAL 70 - HA MET 96 11.92 +/- 0.48 0.029% * 0.0761% (0.75 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA MET 96 14.74 +/- 0.72 0.008% * 0.0723% (0.71 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA MET 96 16.59 +/- 0.44 0.004% * 0.0644% (0.63 1.00 0.02 0.02) = 0.000% QG GLN 17 - HA MET 96 16.88 +/- 0.61 0.004% * 0.0684% (0.67 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HA MET 96 20.89 +/- 0.35 0.001% * 0.0564% (0.55 1.00 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 1110 (1.93, 5.31, 54.03 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 5.0, residual support = 115.5: * O T HB3 MET 96 - HA MET 96 2.62 +/- 0.05 99.985% * 99.7402% (0.98 10.00 5.00 115.54) = 100.000% kept HB2 LEU 40 - HA MET 96 11.48 +/- 0.45 0.014% * 0.0799% (0.78 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HA MET 96 22.46 +/- 1.77 0.000% * 0.0865% (0.85 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA MET 96 19.19 +/- 0.70 0.001% * 0.0249% (0.24 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HA MET 96 30.68 +/- 2.91 0.000% * 0.0685% (0.67 1.00 0.02 0.02) = 0.000% Distance limit 3.32 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 2.66 +/- 0.48 99.997% * 99.6261% (0.98 10.00 4.44 115.54) = 100.000% kept T HB2 PRO 52 - HA MET 96 16.06 +/- 0.71 0.003% * 0.3739% (0.37 10.00 0.02 0.02) = 0.000% Distance limit 3.77 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 2.95 +/- 0.44 99.859% * 99.7437% (0.59 10.00 4.44 115.54) = 100.000% kept HB3 TRP 87 - HA MET 96 9.48 +/- 0.32 0.124% * 0.0366% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HA MET 96 14.35 +/- 0.86 0.011% * 0.0366% (0.22 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HA MET 96 19.39 +/- 1.03 0.002% * 0.1374% (0.82 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HA MET 96 16.13 +/- 0.62 0.005% * 0.0457% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 1113 (5.31, 2.21, 36.87 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 5.0, residual support = 115.5: * O T HA MET 96 - HB2 MET 96 3.06 +/- 0.01 99.631% * 99.9773% (0.98 10.00 5.00 115.54) = 100.000% kept HA PHE 72 - HB2 MET 96 7.86 +/- 0.45 0.369% * 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 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 10.97 +/- 0.52 0.002% * 0.0799% (0.80 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HB2 MET 96 20.38 +/- 1.90 0.000% * 0.0865% (0.87 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HB2 MET 96 19.75 +/- 0.77 0.000% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HB2 MET 96 28.97 +/- 2.96 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 2.42 A violated in 0 structures by 0.00 A, kept. Peak 1116 (2.61, 2.21, 36.87 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 115.5: * O T HG2 MET 96 - HB2 MET 96 2.85 +/- 0.30 99.997% * 99.6261% (1.00 10.00 4.44 115.54) = 100.000% kept T HB2 PRO 52 - HB2 MET 96 17.17 +/- 0.89 0.003% * 0.3739% (0.38 10.00 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 1117 (2.47, 2.21, 36.87 ppm): 5 chemical-shift based assignments, quality = 0.607, support = 4.44, residual support = 115.5: * O T HG3 MET 96 - HB2 MET 96 2.55 +/- 0.23 99.928% * 99.7437% (0.61 10.00 4.44 115.54) = 100.000% kept HB3 TRP 87 - HB2 MET 96 8.82 +/- 0.34 0.067% * 0.0366% (0.22 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HB2 MET 96 17.13 +/- 1.03 0.001% * 0.1374% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HB2 MET 96 15.09 +/- 0.76 0.003% * 0.0366% (0.22 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HB2 MET 96 18.30 +/- 0.55 0.001% * 0.0457% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 1118 (5.31, 1.93, 36.87 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 5.0, residual support = 115.5: * O T HA MET 96 - HB3 MET 96 2.62 +/- 0.05 99.944% * 99.9773% (0.98 10.00 5.00 115.54) = 100.000% kept HA PHE 72 - HB3 MET 96 9.19 +/- 0.41 0.056% * 0.0227% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 1119 (2.21, 1.93, 36.87 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 115.5: * O T HB2 MET 96 - HB3 MET 96 1.75 +/- 0.00 99.992% * 99.6213% (1.00 10.00 5.00 115.54) = 100.000% kept HB2 ASP- 105 - HB3 MET 96 8.79 +/- 0.38 0.007% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% HB VAL 70 - HB3 MET 96 12.82 +/- 0.46 0.001% * 0.0761% (0.76 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 MET 96 14.46 +/- 0.50 0.000% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HB3 MET 96 15.53 +/- 0.86 0.000% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% QG GLN 17 - HB3 MET 96 16.62 +/- 0.78 0.000% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HB3 MET 96 18.60 +/- 0.44 0.000% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.46 A violated in 0 structures by 0.00 A, kept. Peak 1120 (1.93, 1.93, 36.87 ppm): 1 diagonal assignment: * HB3 MET 96 - HB3 MET 96 (1.00) kept Peak 1121 (2.61, 1.93, 36.87 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 115.5: * O T HG2 MET 96 - HB3 MET 96 2.69 +/- 0.19 99.997% * 99.6261% (1.00 10.00 4.44 115.54) = 100.000% kept T HB2 PRO 52 - HB3 MET 96 16.00 +/- 0.90 0.003% * 0.3739% (0.38 10.00 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 1122 (2.47, 1.93, 36.87 ppm): 5 chemical-shift based assignments, quality = 0.607, support = 4.44, residual support = 115.5: * O T HG3 MET 96 - HB3 MET 96 2.95 +/- 0.16 99.589% * 99.7437% (0.61 10.00 4.44 115.54) = 100.000% kept HB3 TRP 87 - HB3 MET 96 7.50 +/- 0.29 0.402% * 0.0366% (0.22 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HB3 MET 96 18.77 +/- 0.99 0.002% * 0.1374% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HB3 MET 96 15.45 +/- 0.75 0.005% * 0.0366% (0.22 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HB3 MET 96 17.95 +/- 0.59 0.002% * 0.0457% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.30 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 2.66 +/- 0.48 99.914% * 99.6779% (0.98 10.00 4.44 115.54) = 100.000% kept HA PHE 72 - HG2 MET 96 10.26 +/- 0.73 0.081% * 0.0226% (0.22 1.00 0.02 0.02) = 0.000% T HA MET 96 - HB2 PRO 52 16.06 +/- 0.71 0.003% * 0.2928% (0.29 10.00 0.02 0.02) = 0.000% HA PHE 72 - HB2 PRO 52 19.07 +/- 0.91 0.001% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 1124 (2.21, 2.61, 32.67 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 115.5: * O T HB2 MET 96 - HG2 MET 96 2.85 +/- 0.30 99.642% * 99.2205% (1.00 10.00 4.44 115.54) = 100.000% kept HB2 ASP- 105 - HG2 MET 96 7.91 +/- 0.74 0.320% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HB VAL 70 - HG2 MET 96 12.91 +/- 0.62 0.013% * 0.0758% (0.76 1.00 0.02 0.02) = 0.000% T HB2 MET 96 - HB2 PRO 52 17.17 +/- 0.89 0.003% * 0.2915% (0.29 10.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HG2 MET 96 13.85 +/- 1.16 0.008% * 0.0720% (0.73 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HG2 MET 96 16.86 +/- 0.62 0.003% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% QG GLN 17 - HG2 MET 96 17.84 +/- 0.80 0.002% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB2 PRO 52 16.08 +/- 1.58 0.005% * 0.0189% (0.19 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HG2 MET 96 19.59 +/- 0.92 0.001% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HB2 PRO 52 17.34 +/- 0.75 0.002% * 0.0120% (0.12 1.00 0.02 0.02) = 0.000% QG GLN 17 - HB2 PRO 52 20.29 +/- 1.16 0.001% * 0.0200% (0.20 1.00 0.02 0.02) = 0.000% HB VAL 70 - HB2 PRO 52 22.30 +/- 1.03 0.001% * 0.0223% (0.22 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HB2 PRO 52 28.83 +/- 1.38 0.000% * 0.0165% (0.17 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HB2 PRO 52 30.06 +/- 0.71 0.000% * 0.0212% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 1125 (1.93, 2.61, 32.67 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 115.5: * O T HB3 MET 96 - HG2 MET 96 2.69 +/- 0.19 99.367% * 99.3732% (1.00 10.00 4.44 115.54) = 100.000% kept HB3 ARG+ 54 - HB2 PRO 52 6.55 +/- 0.74 0.609% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HG2 MET 96 11.71 +/- 0.87 0.020% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% T HB3 MET 96 - HB2 PRO 52 16.00 +/- 0.90 0.002% * 0.2919% (0.29 10.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HG2 MET 96 22.78 +/- 1.99 0.000% * 0.0862% (0.87 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HG2 MET 96 21.18 +/- 0.81 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HB2 PRO 52 24.84 +/- 0.86 0.000% * 0.0234% (0.24 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HG2 MET 96 31.12 +/- 2.88 0.000% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HB2 PRO 52 29.09 +/- 2.13 0.000% * 0.0253% (0.25 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HB2 PRO 52 37.08 +/- 3.33 0.000% * 0.0201% (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 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 99.991% * 99.2819% (0.61 10.00 4.00 115.54) = 100.000% kept HB3 TRP 87 - HG2 MET 96 8.65 +/- 0.72 0.008% * 0.0364% (0.22 1.00 0.02 0.02) = 0.000% T HB3 ASP- 62 - HB2 PRO 52 15.50 +/- 1.17 0.000% * 0.1071% (0.07 10.00 0.02 0.02) = 0.000% T HG3 MET 96 - HB2 PRO 52 18.48 +/- 0.70 0.000% * 0.2916% (0.18 10.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HG2 MET 96 18.22 +/- 1.31 0.000% * 0.1367% (0.84 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HB2 PRO 52 14.08 +/- 1.42 0.000% * 0.0134% (0.08 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HG2 MET 96 16.59 +/- 0.87 0.000% * 0.0364% (0.22 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HG2 MET 96 18.61 +/- 0.84 0.000% * 0.0455% (0.28 1.00 0.02 0.02) = 0.000% HB3 TRP 87 - HB2 PRO 52 16.12 +/- 1.49 0.000% * 0.0107% (0.07 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HB2 PRO 52 32.79 +/- 1.80 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 2.95 +/- 0.44 99.871% * 99.9773% (0.59 10.00 4.44 115.54) = 100.000% kept HA PHE 72 - HG3 MET 96 9.71 +/- 0.51 0.129% * 0.0227% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 1129 (2.21, 2.47, 32.67 ppm): 7 chemical-shift based assignments, quality = 0.607, support = 4.44, residual support = 115.5: * O T HB2 MET 96 - HG3 MET 96 2.55 +/- 0.23 99.837% * 99.6213% (0.61 10.00 4.44 115.54) = 100.000% kept HB2 ASP- 105 - HG3 MET 96 8.11 +/- 0.68 0.145% * 0.0410% (0.25 1.00 0.02 0.02) = 0.000% HB VAL 70 - HG3 MET 96 12.32 +/- 0.69 0.008% * 0.0761% (0.46 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HG3 MET 96 13.11 +/- 0.90 0.007% * 0.0723% (0.44 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HG3 MET 96 16.89 +/- 0.51 0.001% * 0.0644% (0.39 1.00 0.02 0.02) = 0.000% QG GLN 17 - HG3 MET 96 17.44 +/- 0.88 0.001% * 0.0684% (0.42 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HG3 MET 96 19.17 +/- 0.75 0.001% * 0.0564% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 1130 (1.93, 2.47, 32.67 ppm): 5 chemical-shift based assignments, quality = 0.607, support = 4.44, residual support = 115.5: * O T HB3 MET 96 - HG3 MET 96 2.95 +/- 0.16 99.954% * 99.7402% (0.61 10.00 4.44 115.54) = 100.000% kept HB2 LEU 40 - HG3 MET 96 10.98 +/- 0.74 0.045% * 0.0799% (0.49 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HG3 MET 96 22.12 +/- 1.94 0.001% * 0.0865% (0.53 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HG3 MET 96 21.56 +/- 0.85 0.001% * 0.0249% (0.15 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HG3 MET 96 30.41 +/- 3.21 0.000% * 0.0685% (0.42 1.00 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 1131 (2.61, 2.47, 32.67 ppm): 2 chemical-shift based assignments, quality = 0.607, support = 4.0, residual support = 115.5: * O T HG2 MET 96 - HG3 MET 96 1.75 +/- 0.00 100.000% * 99.6261% (0.61 10.00 4.00 115.54) = 100.000% kept T HB2 PRO 52 - HG3 MET 96 18.48 +/- 0.70 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 3.02 +/- 0.04 99.185% * 99.7149% (1.00 10.00 2.89 62.61) = 100.000% kept QE LYS+ 106 - HA PHE 97 8.17 +/- 0.80 0.320% * 0.0724% (0.73 1.00 0.02 10.40) = 0.000% QE LYS+ 99 - HA PHE 97 7.51 +/- 0.39 0.442% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HA PHE 97 11.69 +/- 1.33 0.039% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HA PHE 97 14.35 +/- 0.37 0.009% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QE LYS+ 38 - HA PHE 97 15.19 +/- 0.59 0.006% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 1135 (2.36, 5.36, 56.63 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 3.44, residual support = 62.6: * O T HB3 PHE 97 - HA PHE 97 2.65 +/- 0.19 99.976% * 99.7224% (0.95 10.00 3.44 62.61) = 100.000% kept HB2 GLU- 100 - HA PHE 97 11.44 +/- 0.40 0.017% * 0.0766% (0.73 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HA PHE 97 15.30 +/- 0.37 0.003% * 0.0881% (0.84 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HA PHE 97 15.85 +/- 0.71 0.003% * 0.0945% (0.90 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HA PHE 97 18.54 +/- 0.42 0.001% * 0.0185% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.28 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 3.02 +/- 0.04 100.000% *100.0000% (1.00 10.00 2.89 62.61) = 100.000% kept Distance limit 3.64 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 62.61) = 100.000% kept HB2 GLU- 100 - HB2 PHE 97 12.23 +/- 0.70 0.001% * 0.0766% (0.73 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HB2 PHE 97 13.50 +/- 0.38 0.000% * 0.0881% (0.84 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HB2 PHE 97 15.65 +/- 0.83 0.000% * 0.0945% (0.90 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HB2 PHE 97 20.47 +/- 0.41 0.000% * 0.0185% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.59 A violated in 0 structures by 0.00 A, kept. Peak 1139 (5.36, 2.36, 40.60 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 3.44, residual support = 62.6: * O T HA PHE 97 - HB3 PHE 97 2.65 +/- 0.19 100.000% *100.0000% (0.95 10.00 3.44 62.61) = 100.000% kept Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 1140 (2.99, 2.36, 40.60 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 3.31, residual support = 62.6: * O T HB2 PHE 97 - HB3 PHE 97 1.75 +/- 0.00 99.947% * 99.7149% (0.95 10.00 3.31 62.61) = 100.000% kept QE LYS+ 99 - HB3 PHE 97 6.72 +/- 0.53 0.036% * 0.0410% (0.39 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HB3 PHE 97 8.01 +/- 0.83 0.015% * 0.0724% (0.69 1.00 0.02 10.40) = 0.000% HB3 PHE 60 - HB3 PHE 97 12.86 +/- 1.32 0.001% * 0.0525% (0.50 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HB3 PHE 97 16.92 +/- 0.53 0.000% * 0.0995% (0.94 1.00 0.02 0.02) = 0.000% QE LYS+ 38 - HB3 PHE 97 15.54 +/- 0.59 0.000% * 0.0197% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 2.54 A violated in 0 structures by 0.00 A, kept. Peak 1141 (2.36, 2.36, 40.60 ppm): 1 diagonal assignment: * HB3 PHE 97 - HB3 PHE 97 (0.89) kept Peak 1142 (5.51, 5.51, 53.84 ppm): 1 diagonal assignment: * HA LEU 98 - HA LEU 98 (1.00) kept Peak 1143 (1.41, 5.51, 53.84 ppm): 14 chemical-shift based assignments, quality = 0.867, support = 4.97, residual support = 81.0: * O T QB LEU 98 - HA LEU 98 2.19 +/- 0.05 99.931% * 99.2568% (0.87 10.00 4.97 81.02) = 100.000% kept HD3 LYS+ 121 - HA LEU 98 10.29 +/- 2.09 0.021% * 0.1144% (1.00 1.00 0.02 0.02) = 0.000% HB VAL 42 - HA LEU 98 8.14 +/- 0.39 0.040% * 0.0226% (0.20 1.00 0.02 0.82) = 0.000% HB3 LEU 67 - HA LEU 98 13.79 +/- 2.50 0.003% * 0.0226% (0.20 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LEU 98 17.41 +/- 0.33 0.000% * 0.1142% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HA LEU 98 13.95 +/- 0.54 0.002% * 0.0285% (0.25 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA LEU 98 18.23 +/- 0.42 0.000% * 0.1104% (0.97 1.00 0.02 0.02) = 0.000% QB ALA 110 - HA LEU 98 16.47 +/- 0.32 0.001% * 0.0602% (0.53 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA LEU 98 13.84 +/- 0.51 0.002% * 0.0177% (0.15 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HA LEU 98 17.46 +/- 0.67 0.000% * 0.0694% (0.61 1.00 0.02 0.02) = 0.000% QB ALA 61 - HA LEU 98 16.37 +/- 0.45 0.001% * 0.0353% (0.31 1.00 0.02 0.02) = 0.000% HG LEU 80 - HA LEU 98 17.89 +/- 1.08 0.000% * 0.0557% (0.49 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA LEU 98 22.69 +/- 1.50 0.000% * 0.0694% (0.61 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA LEU 98 20.09 +/- 0.65 0.000% * 0.0226% (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 1144 (0.71, 5.51, 53.84 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.52, residual support = 81.0: * T QD1 LEU 98 - HA LEU 98 2.49 +/- 0.26 88.122% * 99.9119% (1.00 10.00 4.52 81.02) = 99.996% kept QD2 LEU 104 - HA LEU 98 3.65 +/- 0.40 11.872% * 0.0308% (0.31 1.00 0.02 6.74) = 0.004% QG2 ILE 19 - HA LEU 98 13.48 +/- 0.39 0.004% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HA LEU 98 15.11 +/- 0.36 0.002% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.18 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 = 4.35, residual support = 80.3: * T QD2 LEU 98 - HA LEU 98 3.97 +/- 0.07 88.488% * 88.5901% (1.00 10.00 4.37 81.02) = 98.550% kept QG2 VAL 41 - HA LEU 98 5.69 +/- 0.32 10.991% * 10.4875% (0.95 1.00 2.50 30.66) = 1.449% kept T QD1 LEU 80 - HA LEU 98 15.98 +/- 1.00 0.023% * 0.8859% (1.00 10.00 0.02 0.02) = 0.000% QD2 LEU 63 - HA LEU 98 9.51 +/- 0.61 0.498% * 0.0364% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 4.37 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 = 81.0: * O T HA LEU 98 - QB LEU 98 2.19 +/- 0.05 100.000% *100.0000% (0.87 10.00 4.97 81.02) = 100.000% kept Distance limit 3.09 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 = 3.55, residual support = 81.0: * O T QD1 LEU 98 - QB LEU 98 2.31 +/- 0.09 98.498% * 99.3996% (0.87 10.00 3.55 81.02) = 99.999% kept QD2 LEU 104 - QB LEU 98 4.78 +/- 0.41 1.488% * 0.0307% (0.27 1.00 0.02 6.74) = 0.000% T QG2 ILE 19 - QB LEU 98 10.91 +/- 0.44 0.009% * 0.3731% (0.33 10.00 0.02 0.02) = 0.000% T QD1 ILE 19 - QB LEU 98 12.31 +/- 0.48 0.004% * 0.1967% (0.17 10.00 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 1149 (0.55, 1.41, 47.50 ppm): 4 chemical-shift based assignments, quality = 0.865, support = 3.39, residual support = 77.9: * O T QD2 LEU 98 - QB LEU 98 2.10 +/- 0.03 93.488% * 51.1151% (0.87 10.00 3.43 81.02) = 93.832% kept T QG2 VAL 41 - QB LEU 98 3.31 +/- 0.20 6.496% * 48.3528% (0.82 10.00 2.89 30.66) = 6.168% kept T QD1 LEU 80 - QB LEU 98 13.04 +/- 0.94 0.002% * 0.5112% (0.87 10.00 0.02 0.02) = 0.000% QD2 LEU 63 - QB LEU 98 9.34 +/- 0.69 0.014% * 0.0210% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 1150 (5.51, 0.71, 25.69 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.52, residual support = 81.0: * T HA LEU 98 - QD1 LEU 98 2.49 +/- 0.26 100.000% *100.0000% (1.00 10.00 4.52 81.02) = 100.000% kept Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 1151 (1.41, 0.71, 25.69 ppm): 14 chemical-shift based assignments, quality = 0.867, support = 3.55, residual support = 81.0: * O T QB LEU 98 - QD1 LEU 98 2.31 +/- 0.09 99.602% * 98.1517% (0.87 10.00 3.55 81.02) = 100.000% kept HB VAL 42 - QD1 LEU 98 6.38 +/- 0.59 0.290% * 0.0224% (0.20 1.00 0.02 0.82) = 0.000% HD3 LYS+ 121 - QD1 LEU 98 9.24 +/- 1.87 0.056% * 0.1132% (1.00 1.00 0.02 0.02) = 0.000% T HG LEU 80 - QD1 LEU 98 12.59 +/- 0.95 0.004% * 0.5508% (0.49 10.00 0.02 0.02) = 0.000% T HG12 ILE 19 - QD1 LEU 98 13.83 +/- 0.76 0.002% * 0.6863% (0.61 10.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 LEU 98 12.78 +/- 0.63 0.004% * 0.1129% (1.00 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QD1 LEU 98 12.73 +/- 0.48 0.004% * 0.1092% (0.97 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QD1 LEU 98 10.13 +/- 0.72 0.016% * 0.0175% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 110 - QD1 LEU 98 12.25 +/- 0.36 0.005% * 0.0595% (0.53 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD1 LEU 98 11.72 +/- 0.55 0.006% * 0.0282% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QD1 LEU 98 12.25 +/- 1.89 0.007% * 0.0224% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 61 - QD1 LEU 98 12.98 +/- 0.58 0.003% * 0.0349% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD1 LEU 98 19.13 +/- 1.08 0.000% * 0.0686% (0.61 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD1 LEU 98 16.57 +/- 0.76 0.001% * 0.0224% (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 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 = 2.8, residual support = 81.0: * O T QD2 LEU 98 - QD1 LEU 98 2.07 +/- 0.03 98.499% * 98.8770% (1.00 10.00 2.80 81.02) = 99.999% kept QG2 VAL 41 - QD1 LEU 98 4.39 +/- 0.51 1.460% * 0.0935% (0.95 1.00 0.02 30.66) = 0.001% T QD1 LEU 80 - QD1 LEU 98 11.39 +/- 0.91 0.004% * 0.9888% (1.00 10.00 0.02 0.02) = 0.000% QD2 LEU 63 - QD1 LEU 98 7.95 +/- 0.64 0.036% * 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 = 4.37, residual support = 81.0: * T HA LEU 98 - QD2 LEU 98 3.97 +/- 0.07 99.974% * 99.4301% (1.00 10.00 4.37 81.02) = 100.000% kept T HA LEU 98 - QD1 LEU 80 15.98 +/- 1.00 0.026% * 0.5699% (0.57 10.00 0.02 0.02) = 0.000% Distance limit 4.32 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 = 0.792, support = 3.57, residual support = 81.7: * O T QB LEU 98 - QD2 LEU 98 2.10 +/- 0.03 44.162% * 57.9439% (0.87 10.00 3.43 81.02) = 79.976% kept O T HB2 LEU 80 - QD1 LEU 80 2.61 +/- 0.23 13.242% * 36.9524% (0.55 10.00 4.22 84.31) = 15.293% kept O HG LEU 80 - QD1 LEU 80 2.11 +/- 0.02 42.465% * 3.5644% (0.28 1.00 3.82 84.31) = 4.731% kept HB3 LYS+ 74 - QD1 LEU 80 7.82 +/- 1.55 0.034% * 0.0382% (0.57 1.00 0.02 0.02) = 0.000% T HB2 LEU 80 - QD2 LEU 98 11.82 +/- 0.43 0.001% * 0.6447% (0.97 10.00 0.02 0.02) = 0.000% HB VAL 42 - QD2 LEU 98 6.77 +/- 0.37 0.041% * 0.0132% (0.20 1.00 0.02 0.82) = 0.000% T QB LEU 98 - QD1 LEU 80 13.04 +/- 0.94 0.001% * 0.3321% (0.50 10.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD2 LEU 98 11.63 +/- 1.84 0.003% * 0.0668% (1.00 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QD1 LEU 80 7.82 +/- 1.28 0.028% * 0.0059% (0.09 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD2 LEU 98 9.90 +/- 0.61 0.004% * 0.0167% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QD2 LEU 98 9.19 +/- 0.58 0.007% * 0.0103% (0.15 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD2 LEU 98 12.49 +/- 0.41 0.001% * 0.0667% (1.00 1.00 0.02 0.02) = 0.000% HG LEU 80 - QD2 LEU 98 11.44 +/- 0.94 0.002% * 0.0325% (0.49 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD1 LEU 80 11.27 +/- 1.30 0.002% * 0.0232% (0.35 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD2 LEU 98 12.92 +/- 0.78 0.001% * 0.0405% (0.61 1.00 0.02 0.02) = 0.000% QB ALA 110 - QD2 LEU 98 13.58 +/- 0.31 0.001% * 0.0351% (0.53 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QD2 LEU 98 12.87 +/- 1.71 0.001% * 0.0132% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 110 - QD1 LEU 80 13.61 +/- 0.84 0.001% * 0.0201% (0.30 1.00 0.02 0.02) = 0.000% QB ALA 61 - QD2 LEU 98 13.71 +/- 0.51 0.001% * 0.0206% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 61 - QD1 LEU 80 13.52 +/- 1.23 0.001% * 0.0118% (0.18 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD1 LEU 80 13.29 +/- 1.40 0.001% * 0.0095% (0.14 1.00 0.02 0.02) = 0.000% HB VAL 42 - QD1 LEU 80 13.01 +/- 1.19 0.001% * 0.0076% (0.11 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD2 LEU 98 18.44 +/- 1.34 0.000% * 0.0405% (0.61 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD1 LEU 80 17.94 +/- 2.14 0.000% * 0.0232% (0.35 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD1 LEU 80 20.62 +/- 2.34 0.000% * 0.0383% (0.57 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD2 LEU 98 17.30 +/- 0.62 0.000% * 0.0132% (0.20 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD1 LEU 80 18.57 +/- 1.69 0.000% * 0.0076% (0.11 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QD1 LEU 80 18.44 +/- 1.37 0.000% * 0.0076% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 1156 (0.71, 0.55, 25.87 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 2.8, residual support = 81.0: * O T QD1 LEU 98 - QD2 LEU 98 2.07 +/- 0.03 99.699% * 98.8641% (1.00 10.00 2.80 81.02) = 99.999% kept T QD2 LEU 104 - QD2 LEU 98 6.20 +/- 0.39 0.149% * 0.3051% (0.31 10.00 0.02 6.74) = 0.000% T QD1 LEU 98 - QD1 LEU 80 11.39 +/- 0.91 0.004% * 0.5667% (0.57 10.00 0.02 0.02) = 0.000% QG2 ILE 19 - QD1 LEU 80 7.10 +/- 1.09 0.096% * 0.0213% (0.22 1.00 0.02 0.02) = 0.000% QG2 ILE 19 - QD2 LEU 98 9.38 +/- 0.47 0.012% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - QD1 LEU 80 8.41 +/- 1.23 0.033% * 0.0112% (0.11 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - QD2 LEU 98 10.85 +/- 0.50 0.005% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% T QD2 LEU 104 - QD1 LEU 80 16.37 +/- 0.84 0.000% * 0.1749% (0.18 10.00 0.02 0.02) = 0.000% Distance limit 2.88 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 = 174.5: * O T HG3 LYS+ 99 - HA LYS+ 99 2.90 +/- 0.51 98.736% * 98.7502% (1.00 10.00 6.44 174.51) = 99.999% kept QG2 THR 39 - HA LYS+ 99 6.55 +/- 0.40 0.964% * 0.0639% (0.65 1.00 0.02 0.02) = 0.001% T HG3 LYS+ 38 - HA LYS+ 99 9.20 +/- 0.67 0.163% * 0.3706% (0.38 10.00 0.02 0.02) = 0.001% HG LEU 71 - HA LYS+ 99 9.48 +/- 0.84 0.123% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% T HG12 ILE 89 - HA LYS+ 99 19.32 +/- 0.59 0.002% * 0.4060% (0.41 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA LYS+ 99 16.66 +/- 0.96 0.004% * 0.0934% (0.95 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA LYS+ 99 18.53 +/- 0.79 0.002% * 0.0985% (1.00 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HA LYS+ 99 16.77 +/- 0.84 0.004% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% QB ALA 91 - HA LYS+ 99 21.26 +/- 1.48 0.001% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HA LYS+ 99 22.94 +/- 0.44 0.001% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.12 A, kept. Peak 1161 (1.70, 4.38, 58.15 ppm): 10 chemical-shift based assignments, quality = 0.626, support = 5.87, residual support = 174.5: O T HB3 LYS+ 99 - HA LYS+ 99 2.75 +/- 0.25 80.691% * 28.6795% (0.41 10.00 5.90 174.51) = 63.496% kept * T QD LYS+ 99 - HA LYS+ 99 3.71 +/- 0.65 19.071% * 69.7607% (1.00 10.00 5.82 174.51) = 36.503% kept T QD LYS+ 106 - HA LYS+ 99 11.40 +/- 0.81 0.019% * 0.6961% (1.00 10.00 0.02 0.02) = 0.000% QD LYS+ 102 - HA LYS+ 99 8.08 +/- 0.87 0.203% * 0.0155% (0.22 1.00 0.02 1.23) = 0.000% T HB2 LEU 123 - HA LYS+ 99 13.92 +/- 0.50 0.005% * 0.2868% (0.41 10.00 0.02 0.02) = 0.000% T QG1 ILE 56 - HA LYS+ 99 16.97 +/- 0.73 0.002% * 0.3670% (0.53 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HA LYS+ 99 13.31 +/- 0.52 0.008% * 0.0644% (0.92 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HA LYS+ 99 22.98 +/- 0.60 0.000% * 0.0559% (0.80 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HA LYS+ 99 23.50 +/- 0.46 0.000% * 0.0479% (0.69 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 99 22.89 +/- 0.27 0.000% * 0.0262% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.16 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 = 174.5: * O T HG2 LYS+ 99 - HA LYS+ 99 2.71 +/- 0.39 98.918% * 98.5233% (1.00 10.00 7.08 174.51) = 99.999% kept T HG2 LYS+ 38 - HA LYS+ 99 9.09 +/- 0.48 0.095% * 0.9657% (0.98 10.00 0.02 0.02) = 0.001% HG LEU 98 - HA LYS+ 99 6.17 +/- 0.24 0.909% * 0.0219% (0.22 1.00 0.02 15.71) = 0.000% HB2 LEU 31 - HA LYS+ 99 11.33 +/- 0.62 0.026% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA LYS+ 99 11.11 +/- 1.01 0.036% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA LYS+ 99 13.92 +/- 0.67 0.007% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA LYS+ 99 15.15 +/- 0.44 0.004% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 88 - HA LYS+ 99 19.11 +/- 0.44 0.001% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HA LYS+ 99 17.81 +/- 0.31 0.002% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA LYS+ 99 20.39 +/- 0.43 0.001% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA LYS+ 99 22.18 +/- 0.46 0.000% * 0.0884% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 99 18.81 +/- 0.32 0.001% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.03 A, kept. Peak 1163 (3.01, 4.38, 58.15 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.33, residual support = 174.5: * T QE LYS+ 99 - HA LYS+ 99 3.80 +/- 0.24 97.301% * 98.3577% (1.00 10.00 5.33 174.51) = 99.989% kept T QE LYS+ 102 - HA LYS+ 99 8.67 +/- 0.83 0.899% * 0.6756% (0.69 10.00 0.02 1.23) = 0.006% T QE LYS+ 38 - HA LYS+ 99 9.72 +/- 0.66 0.408% * 0.8821% (0.90 10.00 0.02 0.02) = 0.004% HB2 PHE 97 - HA LYS+ 99 7.88 +/- 0.41 1.381% * 0.0404% (0.41 1.00 0.02 0.02) = 0.001% HB3 TRP 27 - HA LYS+ 99 17.15 +/- 0.32 0.012% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.01 A, kept. Peak 1164 (4.38, 1.77, 37.34 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 7.0, residual support = 174.5: * O T HA LYS+ 99 - HB2 LYS+ 99 2.79 +/- 0.26 95.985% * 99.5483% (1.00 10.00 7.00 174.51) = 99.999% kept HA LEU 40 - HB2 LYS+ 99 4.83 +/- 0.68 3.917% * 0.0248% (0.25 1.00 0.02 13.15) = 0.001% HA ASN 35 - HB2 LYS+ 99 9.69 +/- 0.50 0.066% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB2 LYS+ 99 11.06 +/- 0.79 0.026% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB2 LYS+ 99 20.80 +/- 1.09 0.001% * 0.0942% (0.95 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HB2 LYS+ 99 20.77 +/- 0.64 0.001% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HA PHE 59 - HB2 LYS+ 99 17.08 +/- 0.77 0.002% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB2 LYS+ 99 18.54 +/- 1.39 0.001% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB2 LYS+ 99 21.13 +/- 0.81 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 LYS+ 99 24.16 +/- 1.56 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.31 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 = 174.5: * O T HG3 LYS+ 99 - HB2 LYS+ 99 2.50 +/- 0.21 99.859% * 98.7502% (1.00 10.00 6.44 174.51) = 100.000% kept QG2 THR 39 - HB2 LYS+ 99 8.18 +/- 0.71 0.108% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HB2 LYS+ 99 10.97 +/- 0.67 0.017% * 0.3706% (0.38 10.00 0.02 0.02) = 0.000% HG LEU 71 - HB2 LYS+ 99 11.75 +/- 1.02 0.013% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% T HG12 ILE 89 - HB2 LYS+ 99 20.02 +/- 0.58 0.000% * 0.4060% (0.41 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - HB2 LYS+ 99 18.72 +/- 1.04 0.001% * 0.0934% (0.95 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB2 LYS+ 99 19.83 +/- 0.85 0.000% * 0.0985% (1.00 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HB2 LYS+ 99 16.91 +/- 0.93 0.001% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% QB ALA 91 - HB2 LYS+ 99 21.69 +/- 1.80 0.000% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB2 LYS+ 99 22.12 +/- 0.76 0.000% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.29 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 = 0.551, support = 4.92, residual support = 174.5: O HB3 LYS+ 99 - HB2 LYS+ 99 1.75 +/- 0.00 90.474% * 24.9055% (0.41 4.67 174.51) = 76.265% kept * O QD LYS+ 99 - HB2 LYS+ 99 2.62 +/- 0.26 9.501% * 73.8129% (1.00 5.69 174.51) = 23.735% kept QD LYS+ 102 - HB2 LYS+ 99 7.44 +/- 0.92 0.022% * 0.0577% (0.22 0.02 1.23) = 0.000% QD LYS+ 106 - HB2 LYS+ 99 10.72 +/- 0.64 0.002% * 0.2587% (1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HB2 LYS+ 99 12.66 +/- 0.72 0.001% * 0.1066% (0.41 0.02 0.02) = 0.000% HB2 LEU 73 - HB2 LYS+ 99 15.16 +/- 0.94 0.000% * 0.2393% (0.92 0.02 0.02) = 0.000% QG1 ILE 56 - HB2 LYS+ 99 16.85 +/- 0.86 0.000% * 0.1364% (0.53 0.02 0.02) = 0.000% HD2 LYS+ 111 - HB2 LYS+ 99 22.41 +/- 0.66 0.000% * 0.1781% (0.69 0.02 0.02) = 0.000% HB3 MET 92 - HB2 LYS+ 99 23.07 +/- 0.83 0.000% * 0.2076% (0.80 0.02 0.02) = 0.000% HG3 PRO 93 - HB2 LYS+ 99 23.09 +/- 0.75 0.000% * 0.0973% (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 = 174.5: * O HG2 LYS+ 99 - HB2 LYS+ 99 2.94 +/- 0.20 99.356% * 98.2876% (1.00 7.08 174.51) = 99.999% kept HG LEU 98 - HB2 LYS+ 99 7.31 +/- 0.37 0.492% * 0.0618% (0.22 0.02 15.71) = 0.000% HG2 LYS+ 38 - HB2 LYS+ 99 11.05 +/- 0.49 0.038% * 0.2722% (0.98 0.02 0.02) = 0.000% QB ALA 124 - HB2 LYS+ 99 10.04 +/- 0.96 0.084% * 0.0857% (0.31 0.02 0.02) = 0.000% HB2 LEU 31 - HB2 LYS+ 99 13.70 +/- 0.63 0.011% * 0.2319% (0.84 0.02 0.02) = 0.000% HB2 LEU 63 - HB2 LYS+ 99 14.24 +/- 0.95 0.010% * 0.1572% (0.57 0.02 0.02) = 0.000% HB3 ASP- 44 - HB2 LYS+ 99 15.97 +/- 0.81 0.005% * 0.1245% (0.45 0.02 0.02) = 0.000% QB ALA 88 - HB2 LYS+ 99 19.48 +/- 0.49 0.001% * 0.2016% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB2 LYS+ 99 21.24 +/- 0.70 0.001% * 0.2490% (0.90 0.02 0.02) = 0.000% QG2 THR 77 - HB2 LYS+ 99 18.58 +/- 0.48 0.002% * 0.0947% (0.34 0.02 0.02) = 0.000% HB3 LEU 80 - HB2 LYS+ 99 22.03 +/- 0.62 0.001% * 0.1907% (0.69 0.02 0.02) = 0.000% QB ALA 84 - HB2 LYS+ 99 19.72 +/- 0.41 0.001% * 0.0428% (0.15 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 1169 (3.01, 1.77, 37.34 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.11, residual support = 174.5: * QE LYS+ 99 - HB2 LYS+ 99 3.62 +/- 0.61 95.433% * 99.0527% (1.00 5.11 174.51) = 99.989% kept QE LYS+ 102 - HB2 LYS+ 99 8.10 +/- 1.13 2.384% * 0.2663% (0.69 0.02 1.23) = 0.007% HB2 PHE 97 - HB2 LYS+ 99 7.16 +/- 0.69 1.969% * 0.1594% (0.41 0.02 0.02) = 0.003% QE LYS+ 38 - HB2 LYS+ 99 11.10 +/- 0.83 0.209% * 0.3477% (0.90 0.02 0.02) = 0.001% HB3 TRP 27 - HB2 LYS+ 99 19.21 +/- 0.50 0.005% * 0.1738% (0.45 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.01 A, kept. Peak 1170 (4.38, 1.24, 26.01 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 6.44, residual support = 174.5: * O T HA LYS+ 99 - HG3 LYS+ 99 2.90 +/- 0.51 83.367% * 97.9094% (1.00 10.00 6.44 174.51) = 99.995% kept HA LEU 40 - HG3 LYS+ 99 4.15 +/- 0.96 12.153% * 0.0244% (0.25 1.00 0.02 13.15) = 0.004% HA ASN 35 - HG3 LYS+ 38 5.23 +/- 0.60 3.979% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% T HA LYS+ 99 - HG3 LYS+ 38 9.20 +/- 0.67 0.137% * 0.1022% (0.10 10.00 0.02 0.02) = 0.000% HA ASN 35 - HG3 LYS+ 99 8.81 +/- 0.68 0.145% * 0.0945% (0.97 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG3 LYS+ 99 10.89 +/- 0.89 0.047% * 0.0849% (0.87 1.00 0.02 0.02) = 0.000% T HA LYS+ 99 - HG12 ILE 89 19.32 +/- 0.59 0.001% * 0.3971% (0.41 10.00 0.02 0.02) = 0.000% T HA ILE 56 - HG3 LYS+ 99 22.06 +/- 1.07 0.001% * 0.9262% (0.95 10.00 0.02 0.02) = 0.000% HA LEU 40 - HG3 LYS+ 38 8.92 +/- 0.37 0.145% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% HA ILE 56 - HG12 ILE 89 16.86 +/- 1.13 0.004% * 0.0376% (0.38 1.00 0.02 0.02) = 0.000% HA PHE 59 - HG3 LYS+ 99 17.95 +/- 0.82 0.002% * 0.0244% (0.25 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HG3 LYS+ 99 22.28 +/- 0.56 0.001% * 0.0818% (0.84 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG3 LYS+ 99 17.70 +/- 1.59 0.002% * 0.0133% (0.14 1.00 0.02 0.02) = 0.000% HA ASN 35 - HG12 ILE 89 21.17 +/- 0.65 0.001% * 0.0383% (0.39 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HG12 ILE 89 21.64 +/- 0.87 0.001% * 0.0332% (0.34 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG3 LYS+ 38 18.00 +/- 0.78 0.002% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% HA PHE 59 - HG12 ILE 89 19.08 +/- 0.79 0.002% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% T HA ILE 56 - HG3 LYS+ 38 28.79 +/- 1.01 0.000% * 0.0966% (0.10 10.00 0.02 0.02) = 0.000% HA LEU 40 - HG12 ILE 89 19.68 +/- 0.52 0.001% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG12 ILE 89 24.93 +/- 0.76 0.000% * 0.0344% (0.35 1.00 0.02 0.02) = 0.000% HA PRO 58 - HG3 LYS+ 99 21.81 +/- 0.91 0.001% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% HA SER 13 - HG3 LYS+ 99 22.92 +/- 1.69 0.001% * 0.0133% (0.14 1.00 0.02 0.02) = 0.000% HA PRO 58 - HG12 ILE 89 20.71 +/- 0.91 0.001% * 0.0061% (0.06 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG3 LYS+ 38 17.70 +/- 2.15 0.004% * 0.0014% (0.01 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG12 ILE 89 24.18 +/- 1.27 0.000% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% HA SER 13 - HG3 LYS+ 38 20.95 +/- 2.56 0.001% * 0.0014% (0.01 1.00 0.02 0.02) = 0.000% HA PHE 59 - HG3 LYS+ 38 24.70 +/- 0.82 0.000% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HG3 LYS+ 38 30.74 +/- 0.51 0.000% * 0.0085% (0.09 1.00 0.02 0.02) = 0.000% HA SER 13 - HG12 ILE 89 30.43 +/- 1.67 0.000% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% HA PRO 58 - HG3 LYS+ 38 27.67 +/- 0.71 0.000% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.03 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 = 0.937, support = 4.65, residual support = 177.2: * O T QE LYS+ 99 - HG3 LYS+ 99 2.44 +/- 0.48 55.697% * 89.0505% (1.00 10.00 4.67 174.51) = 93.088% kept O T QE LYS+ 38 - HG3 LYS+ 38 2.54 +/- 0.35 44.187% * 8.3338% (0.09 10.00 4.27 212.83) = 6.911% kept T QE LYS+ 102 - HG3 LYS+ 99 9.41 +/- 1.18 0.035% * 0.6117% (0.69 10.00 0.02 1.23) = 0.000% T QE LYS+ 38 - HG3 LYS+ 99 9.51 +/- 0.79 0.023% * 0.7986% (0.90 10.00 0.02 0.02) = 0.000% T QE LYS+ 99 - HG3 LYS+ 38 8.96 +/- 1.01 0.028% * 0.0929% (0.10 10.00 0.02 0.02) = 0.000% HB2 PHE 97 - HG3 LYS+ 99 9.08 +/- 0.50 0.021% * 0.0366% (0.41 1.00 0.02 0.02) = 0.000% T QE LYS+ 102 - HG3 LYS+ 38 13.17 +/- 1.99 0.002% * 0.0638% (0.07 10.00 0.02 0.02) = 0.000% T QE LYS+ 102 - HG12 ILE 89 16.81 +/- 1.12 0.001% * 0.2481% (0.28 10.00 0.02 0.02) = 0.000% T QE LYS+ 99 - HG12 ILE 89 19.97 +/- 0.68 0.000% * 0.3611% (0.41 10.00 0.02 0.02) = 0.000% HB3 TRP 27 - HG12 ILE 89 12.28 +/- 1.00 0.004% * 0.0162% (0.18 1.00 0.02 0.02) = 0.000% T QE LYS+ 38 - HG12 ILE 89 24.72 +/- 1.10 0.000% * 0.3239% (0.36 10.00 0.02 0.02) = 0.000% HB2 PHE 97 - HG12 ILE 89 14.91 +/- 0.64 0.001% * 0.0148% (0.17 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HG3 LYS+ 99 19.79 +/- 0.77 0.000% * 0.0399% (0.45 1.00 0.02 0.02) = 0.000% HB2 PHE 97 - HG3 LYS+ 38 16.93 +/- 0.74 0.000% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HG3 LYS+ 38 20.28 +/- 0.49 0.000% * 0.0042% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 1176 (4.38, 1.70, 30.22 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.82, residual support = 174.5: * T HA LYS+ 99 - QD LYS+ 99 3.71 +/- 0.65 76.545% * 95.6295% (1.00 10.00 5.82 174.51) = 99.982% kept T HA LEU 123 - QD LYS+ 99 8.70 +/- 0.69 0.685% * 0.8295% (0.87 10.00 0.02 0.02) = 0.008% HA LEU 40 - QD LYS+ 99 4.65 +/- 0.93 21.949% * 0.0238% (0.25 1.00 0.02 13.15) = 0.007% T HA LYS+ 99 - QD LYS+ 106 11.40 +/- 0.81 0.128% * 0.7700% (0.81 10.00 0.02 0.02) = 0.001% HA ASN 35 - QD LYS+ 99 9.29 +/- 1.11 0.356% * 0.0923% (0.97 1.00 0.02 0.02) = 0.000% T HA ILE 56 - QD LYS+ 106 13.69 +/- 1.10 0.044% * 0.7283% (0.76 10.00 0.02 0.02) = 0.000% T HA LEU 123 - QD LYS+ 106 14.97 +/- 0.75 0.025% * 0.6679% (0.70 10.00 0.02 0.02) = 0.000% T HA ILE 56 - QD LYS+ 99 19.17 +/- 1.09 0.005% * 0.9046% (0.95 10.00 0.02 0.02) = 0.000% HA ASP- 113 - QD LYS+ 106 13.36 +/- 1.49 0.063% * 0.0643% (0.67 1.00 0.02 0.02) = 0.000% HA LEU 40 - QD LYS+ 106 12.53 +/- 0.90 0.074% * 0.0192% (0.20 1.00 0.02 0.02) = 0.000% HA ASN 35 - QD LYS+ 106 16.06 +/- 1.26 0.017% * 0.0743% (0.78 1.00 0.02 0.02) = 0.000% HA PHE 59 - QD LYS+ 106 13.44 +/- 0.73 0.048% * 0.0192% (0.20 1.00 0.02 0.02) = 0.000% HA ASP- 113 - QD LYS+ 99 18.84 +/- 0.71 0.006% * 0.0799% (0.84 1.00 0.02 0.02) = 0.000% HA PHE 59 - QD LYS+ 99 15.40 +/- 0.75 0.019% * 0.0238% (0.25 1.00 0.02 0.02) = 0.000% HA GLU- 15 - QD LYS+ 99 16.34 +/- 1.56 0.014% * 0.0129% (0.14 1.00 0.02 0.02) = 0.000% HA PRO 58 - QD LYS+ 106 16.87 +/- 0.65 0.012% * 0.0119% (0.12 1.00 0.02 0.02) = 0.000% HA PRO 58 - QD LYS+ 99 19.01 +/- 0.75 0.005% * 0.0148% (0.15 1.00 0.02 0.02) = 0.000% HA SER 13 - QD LYS+ 99 21.02 +/- 1.59 0.003% * 0.0129% (0.14 1.00 0.02 0.02) = 0.000% HA GLU- 15 - QD LYS+ 106 21.06 +/- 1.21 0.003% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% HA SER 13 - QD LYS+ 106 27.01 +/- 1.37 0.001% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.08 A, kept. Peak 1179 (1.33, 1.70, 30.22 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 5.87, residual support = 174.5: * O HG2 LYS+ 99 - QD LYS+ 99 2.34 +/- 0.18 99.511% * 91.7124% (1.00 1.00 5.87 174.51) = 99.999% kept T HG2 LYS+ 111 - QD LYS+ 106 10.37 +/- 1.42 0.019% * 2.2576% (0.72 10.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 99 7.52 +/- 0.87 0.135% * 0.0965% (0.31 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD LYS+ 99 9.60 +/- 1.05 0.030% * 0.3065% (0.98 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 106 7.83 +/- 1.29 0.165% * 0.0560% (0.18 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 99 8.31 +/- 0.62 0.064% * 0.0696% (0.22 1.00 0.02 15.71) = 0.000% QB ALA 88 - QD LYS+ 106 10.42 +/- 1.18 0.018% * 0.1828% (0.58 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 106 11.08 +/- 0.88 0.013% * 0.1129% (0.36 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD LYS+ 106 12.83 +/- 0.60 0.004% * 0.2517% (0.81 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 106 11.26 +/- 0.90 0.011% * 0.0859% (0.27 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 99 13.63 +/- 1.08 0.003% * 0.2612% (0.84 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 99 19.96 +/- 0.64 0.000% * 2.8040% (0.90 10.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 99 12.91 +/- 0.81 0.005% * 0.1770% (0.57 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 106 12.78 +/- 0.58 0.004% * 0.1425% (0.46 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 106 14.50 +/- 1.64 0.003% * 0.2103% (0.67 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 106 16.00 +/- 1.89 0.002% * 0.1729% (0.55 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 106 12.24 +/- 1.08 0.007% * 0.0388% (0.12 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 99 15.29 +/- 0.69 0.002% * 0.1402% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 106 14.63 +/- 0.65 0.002% * 0.0777% (0.25 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD LYS+ 106 18.94 +/- 1.18 0.000% * 0.2468% (0.79 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 99 19.08 +/- 0.55 0.000% * 0.2270% (0.73 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 99 17.90 +/- 0.53 0.001% * 0.1067% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 99 21.23 +/- 0.91 0.000% * 0.2148% (0.69 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 99 19.09 +/- 0.60 0.000% * 0.0482% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.58 A violated in 0 structures by 0.00 A, kept. Peak 1180 (1.24, 1.70, 30.22 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.27, residual support = 174.5: * O T HG3 LYS+ 99 - QD LYS+ 99 2.41 +/- 0.17 99.588% * 94.6730% (1.00 10.00 5.27 174.51) = 99.999% kept T HG3 LYS+ 38 - QD LYS+ 99 9.39 +/- 1.11 0.055% * 0.3553% (0.38 10.00 0.02 0.02) = 0.000% QG2 THR 39 - QD LYS+ 99 6.94 +/- 0.61 0.260% * 0.0612% (0.65 1.00 0.02 0.02) = 0.000% T HG12 ILE 89 - QD LYS+ 106 10.52 +/- 1.38 0.021% * 0.3134% (0.33 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD LYS+ 106 12.71 +/- 0.59 0.005% * 0.7623% (0.81 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 106 11.47 +/- 1.30 0.012% * 0.2600% (0.27 10.00 0.02 0.02) = 0.000% T QG2 ILE 56 - QD LYS+ 106 10.50 +/- 0.83 0.018% * 0.1697% (0.18 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 106 14.93 +/- 1.04 0.002% * 0.7606% (0.80 10.00 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 99 10.99 +/- 1.10 0.016% * 0.0938% (0.99 1.00 0.02 0.02) = 0.000% QB ALA 91 - QD LYS+ 106 12.58 +/- 2.29 0.012% * 0.0493% (0.52 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 99 18.70 +/- 1.29 0.001% * 0.9446% (1.00 10.00 0.02 0.02) = 0.000% T QG2 ILE 56 - QD LYS+ 99 15.83 +/- 0.81 0.001% * 0.2108% (0.22 10.00 0.02 0.02) = 0.000% QG2 THR 39 - QD LYS+ 106 13.70 +/- 0.89 0.003% * 0.0493% (0.52 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - QD LYS+ 106 19.13 +/- 1.38 0.000% * 0.2861% (0.30 10.00 0.02 0.02) = 0.000% T HG12 ILE 89 - QD LYS+ 99 19.76 +/- 0.78 0.000% * 0.3892% (0.41 10.00 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 106 15.45 +/- 1.33 0.002% * 0.0756% (0.80 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 99 20.69 +/- 0.66 0.000% * 0.3229% (0.34 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 99 17.09 +/- 1.20 0.001% * 0.0896% (0.95 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 106 19.29 +/- 1.05 0.000% * 0.0721% (0.76 1.00 0.02 0.02) = 0.000% QB ALA 91 - QD LYS+ 99 20.70 +/- 1.49 0.000% * 0.0612% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.60 A violated in 0 structures by 0.00 A, kept. Peak 1181 (3.01, 1.70, 30.22 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.36, residual support = 174.5: * O T QE LYS+ 99 - QD LYS+ 99 2.09 +/- 0.03 99.669% * 96.3213% (1.00 10.00 4.36 174.51) = 99.999% kept T QE LYS+ 102 - QD LYS+ 99 8.79 +/- 1.12 0.025% * 0.6616% (0.69 10.00 0.02 1.23) = 0.000% T QE LYS+ 102 - QD LYS+ 106 9.22 +/- 1.45 0.025% * 0.5327% (0.55 10.00 0.02 0.02) = 0.000% T QE LYS+ 38 - QD LYS+ 99 9.43 +/- 0.89 0.014% * 0.8638% (0.90 10.00 0.02 0.02) = 0.000% HB2 PHE 97 - QD LYS+ 106 5.92 +/- 0.43 0.212% * 0.0319% (0.33 1.00 0.02 10.40) = 0.000% T QE LYS+ 99 - QD LYS+ 106 11.72 +/- 0.60 0.003% * 0.7755% (0.81 10.00 0.02 0.02) = 0.000% HB2 PHE 97 - QD LYS+ 99 7.61 +/- 0.60 0.050% * 0.0396% (0.41 1.00 0.02 0.02) = 0.000% T QE LYS+ 38 - QD LYS+ 106 18.34 +/- 1.05 0.000% * 0.6955% (0.72 10.00 0.02 0.02) = 0.000% HB3 TRP 27 - QD LYS+ 106 16.23 +/- 1.61 0.001% * 0.0348% (0.36 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - QD LYS+ 99 18.52 +/- 0.91 0.000% * 0.0432% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 1188 (4.38, 3.01, 42.52 ppm): 30 chemical-shift based assignments, quality = 0.979, support = 5.23, residual support = 170.0: * T HA LYS+ 99 - QE LYS+ 99 3.80 +/- 0.24 38.770% * 96.2830% (1.00 10.00 5.33 174.51) = 97.184% kept HA LEU 40 - QE LYS+ 99 3.60 +/- 0.54 54.606% * 1.9720% (0.25 1.00 1.64 13.15) = 2.803% kept T HA LYS+ 99 - QE LYS+ 102 8.67 +/- 0.83 0.359% * 0.6566% (0.68 10.00 0.02 1.23) = 0.006% HA ASN 35 - QE LYS+ 38 6.05 +/- 0.81 4.620% * 0.0251% (0.26 1.00 0.02 0.02) = 0.003% HA LEU 123 - QE LYS+ 99 7.70 +/- 0.85 0.825% * 0.0835% (0.87 1.00 0.02 0.02) = 0.002% T HA LYS+ 99 - QE LYS+ 38 9.72 +/- 0.66 0.156% * 0.2598% (0.27 10.00 0.02 0.02) = 0.001% HA ASN 35 - QE LYS+ 99 8.88 +/- 0.87 0.235% * 0.0929% (0.97 1.00 0.02 0.02) = 0.001% HA ASN 35 - QE LYS+ 102 11.27 +/- 1.49 0.108% * 0.0634% (0.66 1.00 0.02 0.02) = 0.000% HA LEU 40 - QE LYS+ 102 10.91 +/- 0.94 0.094% * 0.0164% (0.17 1.00 0.02 0.02) = 0.000% HA LEU 40 - QE LYS+ 38 9.61 +/- 0.54 0.163% * 0.0065% (0.07 1.00 0.02 0.02) = 0.000% HA PHE 59 - QE LYS+ 99 14.60 +/- 0.73 0.013% * 0.0240% (0.25 1.00 0.02 0.02) = 0.000% HA ILE 56 - QE LYS+ 99 18.63 +/- 1.02 0.003% * 0.0911% (0.95 1.00 0.02 0.02) = 0.000% HA LEU 123 - QE LYS+ 102 17.28 +/- 1.06 0.005% * 0.0570% (0.59 1.00 0.02 0.02) = 0.000% HA ASP- 113 - QE LYS+ 99 18.84 +/- 0.96 0.003% * 0.0804% (0.84 1.00 0.02 0.02) = 0.000% HA GLU- 15 - QE LYS+ 99 14.59 +/- 1.42 0.013% * 0.0130% (0.14 1.00 0.02 0.02) = 0.000% HA LEU 123 - QE LYS+ 38 17.28 +/- 0.85 0.005% * 0.0225% (0.23 1.00 0.02 0.02) = 0.000% HA ASP- 113 - QE LYS+ 102 22.10 +/- 1.06 0.001% * 0.0548% (0.57 1.00 0.02 0.02) = 0.000% HA PRO 58 - QE LYS+ 99 18.00 +/- 0.70 0.004% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HA ILE 56 - QE LYS+ 102 22.67 +/- 0.99 0.001% * 0.0621% (0.65 1.00 0.02 0.02) = 0.000% HA SER 13 - QE LYS+ 99 19.25 +/- 1.50 0.002% * 0.0130% (0.14 1.00 0.02 0.02) = 0.000% HA PHE 59 - QE LYS+ 102 20.79 +/- 0.62 0.001% * 0.0164% (0.17 1.00 0.02 0.02) = 0.000% HA GLU- 15 - QE LYS+ 38 17.06 +/- 2.02 0.007% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HA SER 13 - QE LYS+ 38 19.56 +/- 2.50 0.003% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HA GLU- 15 - QE LYS+ 102 22.79 +/- 1.53 0.001% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% HA ILE 56 - QE LYS+ 38 27.32 +/- 0.99 0.000% * 0.0246% (0.26 1.00 0.02 0.02) = 0.000% HA PRO 58 - QE LYS+ 102 24.42 +/- 0.55 0.001% * 0.0101% (0.11 1.00 0.02 0.02) = 0.000% HA ASP- 113 - QE LYS+ 38 28.89 +/- 0.78 0.000% * 0.0217% (0.23 1.00 0.02 0.02) = 0.000% HA PHE 59 - QE LYS+ 38 23.62 +/- 0.92 0.001% * 0.0065% (0.07 1.00 0.02 0.02) = 0.000% HA SER 13 - QE LYS+ 102 27.78 +/- 1.80 0.000% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% HA PRO 58 - QE LYS+ 38 26.27 +/- 0.86 0.000% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.03 A, kept. Peak 1189 (1.72, 3.01, 42.52 ppm): 18 chemical-shift based assignments, quality = 0.429, support = 4.39, residual support = 174.5: O T QD LYS+ 99 - QE LYS+ 99 2.09 +/- 0.03 95.138% * 59.3751% (0.41 10.00 4.36 174.51) = 96.881% kept HB3 LYS+ 99 - QE LYS+ 99 3.56 +/- 0.37 4.746% * 38.3099% (1.00 1.00 5.31 174.51) = 3.118% kept T QD LYS+ 99 - QE LYS+ 102 8.79 +/- 1.12 0.024% * 0.4049% (0.28 10.00 0.02 1.23) = 0.000% T QD LYS+ 106 - QE LYS+ 102 9.22 +/- 1.45 0.024% * 0.3697% (0.26 10.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QE LYS+ 102 8.17 +/- 1.29 0.043% * 0.0985% (0.68 1.00 0.02 1.23) = 0.000% T QD LYS+ 99 - QE LYS+ 38 9.43 +/- 0.89 0.014% * 0.1602% (0.11 10.00 0.02 0.02) = 0.000% T QD LYS+ 106 - QE LYS+ 99 11.72 +/- 0.60 0.003% * 0.5420% (0.38 10.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QE LYS+ 38 11.14 +/- 0.75 0.005% * 0.0390% (0.27 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - QE LYS+ 99 15.43 +/- 0.76 0.001% * 0.1416% (0.98 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 99 13.76 +/- 0.58 0.001% * 0.0322% (0.22 1.00 0.02 0.02) = 0.000% T QD LYS+ 106 - QE LYS+ 38 18.34 +/- 1.05 0.000% * 0.1462% (0.10 10.00 0.02 0.02) = 0.000% QG1 ILE 56 - QE LYS+ 102 18.24 +/- 0.91 0.000% * 0.0965% (0.67 1.00 0.02 0.02) = 0.000% HB ILE 89 - QE LYS+ 102 18.66 +/- 1.08 0.000% * 0.0753% (0.52 1.00 0.02 0.02) = 0.000% HB ILE 89 - QE LYS+ 99 20.93 +/- 0.64 0.000% * 0.1104% (0.76 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 102 17.03 +/- 0.70 0.000% * 0.0219% (0.15 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 38 17.51 +/- 0.55 0.000% * 0.0087% (0.06 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - QE LYS+ 38 23.05 +/- 0.72 0.000% * 0.0382% (0.26 1.00 0.02 0.02) = 0.000% HB ILE 89 - QE LYS+ 38 25.71 +/- 0.87 0.000% * 0.0298% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 2.48 A violated in 0 structures by 0.00 A, kept. Peak 1190 (1.24, 3.01, 42.52 ppm): 30 chemical-shift based assignments, quality = 0.933, support = 4.64, residual support = 177.3: * O T HG3 LYS+ 99 - QE LYS+ 99 2.44 +/- 0.48 55.474% * 88.1476% (1.00 10.00 4.67 174.51) = 92.579% kept O T HG3 LYS+ 38 - QE LYS+ 38 2.54 +/- 0.35 43.907% * 8.9252% (0.10 10.00 4.27 212.83) = 7.419% kept QG2 THR 39 - QE LYS+ 99 5.48 +/- 0.42 0.460% * 0.0570% (0.65 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QE LYS+ 102 9.41 +/- 1.18 0.035% * 0.6011% (0.68 10.00 0.02 1.23) = 0.000% T HG3 LYS+ 38 - QE LYS+ 99 8.96 +/- 1.01 0.028% * 0.3308% (0.38 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QE LYS+ 38 9.51 +/- 0.79 0.023% * 0.2378% (0.27 10.00 0.02 0.02) = 0.000% HG LEU 71 - QE LYS+ 99 9.70 +/- 0.99 0.015% * 0.0874% (0.99 1.00 0.02 0.02) = 0.000% QG2 THR 39 - QE LYS+ 38 8.07 +/- 0.32 0.043% * 0.0154% (0.17 1.00 0.02 23.22) = 0.000% T HG3 LYS+ 38 - QE LYS+ 102 13.17 +/- 1.99 0.002% * 0.2256% (0.26 10.00 0.02 0.02) = 0.000% T HG12 ILE 89 - QE LYS+ 102 16.81 +/- 1.12 0.001% * 0.2471% (0.28 10.00 0.02 0.02) = 0.000% HG LEU 71 - QE LYS+ 38 11.99 +/- 0.96 0.005% * 0.0236% (0.27 1.00 0.02 0.02) = 0.000% QG2 THR 39 - QE LYS+ 102 12.82 +/- 0.81 0.003% * 0.0389% (0.44 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QE LYS+ 99 15.65 +/- 1.09 0.001% * 0.0834% (0.95 1.00 0.02 0.02) = 0.000% T HG12 ILE 89 - QE LYS+ 99 19.97 +/- 0.68 0.000% * 0.3624% (0.41 10.00 0.02 0.02) = 0.000% HG LEU 71 - QE LYS+ 102 15.60 +/- 1.00 0.001% * 0.0596% (0.68 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - QE LYS+ 99 17.88 +/- 1.07 0.000% * 0.0880% (1.00 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - QE LYS+ 99 15.42 +/- 0.73 0.001% * 0.0196% (0.22 1.00 0.02 0.02) = 0.000% QB ALA 91 - QE LYS+ 102 19.42 +/- 2.26 0.000% * 0.0389% (0.44 1.00 0.02 0.02) = 0.000% QB ALA 91 - QE LYS+ 99 20.65 +/- 1.16 0.000% * 0.0570% (0.65 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QE LYS+ 38 17.96 +/- 0.85 0.000% * 0.0225% (0.26 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - QE LYS+ 102 21.11 +/- 0.50 0.000% * 0.0600% (0.68 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QE LYS+ 102 21.67 +/- 1.04 0.000% * 0.0569% (0.65 1.00 0.02 0.02) = 0.000% T HG12 ILE 89 - QE LYS+ 38 24.72 +/- 1.10 0.000% * 0.0978% (0.11 10.00 0.02 0.02) = 0.000% QG2 ILE 56 - QE LYS+ 102 17.95 +/- 0.85 0.000% * 0.0134% (0.15 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - QE LYS+ 99 20.85 +/- 0.81 0.000% * 0.0301% (0.34 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - QE LYS+ 102 21.58 +/- 1.08 0.000% * 0.0205% (0.23 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - QE LYS+ 38 23.10 +/- 0.70 0.000% * 0.0237% (0.27 1.00 0.02 0.02) = 0.000% QB ALA 91 - QE LYS+ 38 25.58 +/- 1.14 0.000% * 0.0154% (0.17 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - QE LYS+ 38 22.08 +/- 0.80 0.000% * 0.0053% (0.06 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - QE LYS+ 38 29.94 +/- 0.72 0.000% * 0.0081% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 1193 (3.01, 3.01, 42.52 ppm): 3 diagonal assignments: * QE LYS+ 99 - QE LYS+ 99 (1.00) kept QE LYS+ 102 - QE LYS+ 102 (0.47) kept QE LYS+ 38 - QE LYS+ 38 (0.24) kept Peak 1194 (3.81, 3.81, 57.72 ppm): 2 diagonal assignments: * HA GLU- 100 - HA GLU- 100 (1.00) kept HA LYS+ 38 - HA LYS+ 38 (0.01) kept Peak 1195 (2.37, 3.81, 57.72 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 75.9: * O T HB2 GLU- 100 - HA GLU- 100 2.97 +/- 0.07 97.342% * 99.1823% (1.00 10.00 4.26 75.94) = 99.998% kept T HB2 GLU- 100 - HA LYS+ 38 5.92 +/- 0.90 2.304% * 0.0599% (0.06 10.00 0.02 0.02) = 0.001% HB3 PHE 97 - HA GLU- 100 10.72 +/- 0.22 0.044% * 0.0889% (0.90 1.00 0.02 0.02) = 0.000% QG GLN 32 - HA GLU- 100 9.83 +/- 0.76 0.083% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% QG GLN 32 - HA LYS+ 38 8.43 +/- 0.65 0.210% * 0.0017% (0.02 1.00 0.02 0.02) = 0.000% T HB2 PRO 58 - HA GLU- 100 25.21 +/- 0.78 0.000% * 0.4447% (0.45 10.00 0.02 0.02) = 0.000% HB3 PHE 97 - HA LYS+ 38 13.00 +/- 0.33 0.014% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HA GLU- 100 24.48 +/- 0.30 0.000% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HA GLU- 100 23.16 +/- 0.59 0.000% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% T HB2 PRO 58 - HA LYS+ 38 25.71 +/- 0.77 0.000% * 0.0269% (0.03 10.00 0.02 0.02) = 0.000% QG GLU- 79 - HA LYS+ 38 23.04 +/- 0.50 0.000% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HA LYS+ 38 26.21 +/- 0.40 0.000% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 1196 (2.04, 3.81, 57.72 ppm): 22 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 75.9: * O T HB3 GLU- 100 - HA GLU- 100 2.33 +/- 0.06 95.774% * 99.2716% (1.00 10.00 4.26 75.94) = 99.997% kept T HB3 GLU- 100 - HA LYS+ 38 4.59 +/- 1.03 4.207% * 0.0600% (0.06 10.00 0.02 0.02) = 0.003% HB2 GLN 30 - HA GLU- 100 13.59 +/- 0.84 0.003% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA GLU- 100 15.69 +/- 0.80 0.001% * 0.0916% (0.92 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA GLU- 100 17.67 +/- 1.36 0.001% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA GLU- 100 16.03 +/- 1.88 0.001% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA LYS+ 38 12.30 +/- 0.44 0.005% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA GLU- 100 20.31 +/- 0.44 0.000% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HB VAL 108 - HA GLU- 100 20.54 +/- 0.56 0.000% * 0.0861% (0.87 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA LYS+ 38 14.15 +/- 0.37 0.002% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA LYS+ 38 13.52 +/- 2.07 0.004% * 0.0013% (0.01 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA GLU- 100 24.28 +/- 0.38 0.000% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA GLU- 100 21.61 +/- 0.98 0.000% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA LYS+ 38 16.01 +/- 0.90 0.001% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA GLU- 100 25.37 +/- 0.52 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA GLU- 100 31.47 +/- 1.09 0.000% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA LYS+ 38 21.52 +/- 0.51 0.000% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% HB VAL 108 - HA LYS+ 38 23.24 +/- 0.46 0.000% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA LYS+ 38 20.00 +/- 1.17 0.000% * 0.0013% (0.01 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA LYS+ 38 25.59 +/- 0.52 0.000% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA LYS+ 38 32.26 +/- 0.94 0.000% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA LYS+ 38 27.72 +/- 0.36 0.000% * 0.0017% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.09 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 3.12 +/- 0.14 81.195% * 99.4988% (1.00 10.00 4.73 75.94) = 99.986% kept T HG2 GLU- 100 - HA LYS+ 38 4.42 +/- 0.89 18.707% * 0.0601% (0.06 10.00 0.02 0.02) = 0.014% HB2 MET 96 - HA GLU- 100 12.66 +/- 0.40 0.019% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% HB VAL 70 - HA GLU- 100 12.64 +/- 0.69 0.020% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA GLU- 100 15.05 +/- 0.40 0.006% * 0.0863% (0.87 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA GLU- 100 16.60 +/- 0.75 0.004% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HB VAL 70 - HA LYS+ 38 11.99 +/- 0.37 0.026% * 0.0019% (0.02 1.00 0.02 0.02) = 0.000% QG GLN 17 - HA GLU- 100 19.30 +/- 1.61 0.002% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HA LYS+ 38 14.65 +/- 0.31 0.008% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA GLU- 100 25.14 +/- 0.59 0.000% * 0.0986% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HA GLU- 100 21.06 +/- 0.73 0.001% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA LYS+ 38 15.15 +/- 0.29 0.006% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA LYS+ 38 17.73 +/- 0.39 0.002% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA GLU- 100 27.45 +/- 0.83 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% QG GLN 17 - HA LYS+ 38 17.65 +/- 1.59 0.003% * 0.0015% (0.02 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA LYS+ 38 25.43 +/- 0.42 0.000% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HA LYS+ 38 20.25 +/- 0.52 0.001% * 0.0011% (0.01 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA LYS+ 38 29.49 +/- 0.90 0.000% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.18 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 2.97 +/- 0.07 97.687% * 98.6741% (1.00 10.00 4.26 75.94) = 99.995% kept T HA LYS+ 38 - HB2 GLU- 100 5.92 +/- 0.90 2.312% * 0.2197% (0.22 10.00 0.02 0.02) = 0.005% T HD2 PRO 58 - HB2 GLU- 100 27.69 +/- 0.78 0.000% * 0.9672% (0.98 10.00 0.02 0.02) = 0.000% HA VAL 83 - HB2 GLU- 100 21.42 +/- 0.56 0.001% * 0.0985% (1.00 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HB2 GLU- 100 29.20 +/- 1.00 0.000% * 0.0406% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 1199 (2.37, 2.37, 29.04 ppm): 1 diagonal assignment: * HB2 GLU- 100 - HB2 GLU- 100 (1.00) kept Peak 1200 (2.04, 2.37, 29.04 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 75.9: * 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 16.03 +/- 0.72 0.000% * 0.0985% (0.99 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HB2 GLU- 100 18.16 +/- 0.69 0.000% * 0.0917% (0.92 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HB2 GLU- 100 18.56 +/- 1.37 0.000% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% HB ILE 119 - HB2 GLU- 100 20.64 +/- 0.47 0.000% * 0.0985% (0.99 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HB2 GLU- 100 17.58 +/- 1.82 0.000% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HB VAL 108 - HB2 GLU- 100 21.31 +/- 0.68 0.000% * 0.0862% (0.87 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HB2 GLU- 100 25.71 +/- 0.45 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HB2 GLU- 100 23.49 +/- 0.98 0.000% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB2 GLU- 100 25.77 +/- 0.77 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HB2 GLU- 100 32.79 +/- 0.97 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 99.969% * 99.5837% (1.00 10.00 3.25 75.94) = 100.000% kept HB2 MET 96 - HB2 GLU- 100 14.14 +/- 0.53 0.010% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HB2 GLU- 100 15.14 +/- 0.65 0.006% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% HB VAL 70 - HB2 GLU- 100 13.82 +/- 0.57 0.011% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 GLU- 100 19.09 +/- 0.73 0.002% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% QG GLN 17 - HB2 GLU- 100 20.90 +/- 1.46 0.001% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB2 GLU- 100 27.28 +/- 0.53 0.000% * 0.0987% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HB2 GLU- 100 23.49 +/- 0.73 0.000% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB2 GLU- 100 28.71 +/- 1.15 0.000% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.39 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 2.33 +/- 0.06 95.792% * 99.5406% (1.00 10.00 4.26 75.94) = 99.990% kept T HA LYS+ 38 - HB3 GLU- 100 4.59 +/- 1.03 4.208% * 0.2216% (0.22 10.00 0.02 0.02) = 0.010% HA VAL 83 - HB3 GLU- 100 21.31 +/- 0.61 0.000% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HB3 GLU- 100 28.04 +/- 0.95 0.000% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HB3 GLU- 100 29.45 +/- 1.00 0.000% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.39 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 12.01 +/- 0.22 0.001% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% QG GLN 32 - HB3 GLU- 100 10.82 +/- 1.02 0.002% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HB3 GLU- 100 25.54 +/- 0.28 0.000% * 0.0977% (0.98 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HB3 GLU- 100 24.83 +/- 0.80 0.000% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HB3 GLU- 100 26.53 +/- 0.78 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 2.39 +/- 0.09 99.992% * 99.0882% (1.00 10.00 3.25 75.94) = 100.000% kept T HB VAL 70 - HB3 GLU- 100 13.75 +/- 0.90 0.003% * 0.3058% (0.31 10.00 0.02 0.02) = 0.000% HB2 MET 96 - HB3 GLU- 100 14.48 +/- 0.33 0.002% * 0.0720% (0.73 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HB3 GLU- 100 16.16 +/- 0.29 0.001% * 0.0860% (0.87 1.00 0.02 0.02) = 0.000% T QG GLN 17 - HB3 GLU- 100 20.45 +/- 1.78 0.000% * 0.2471% (0.25 10.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB3 GLU- 100 18.08 +/- 1.04 0.001% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 GLU- 100 27.06 +/- 0.74 0.000% * 0.0982% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HB3 GLU- 100 22.62 +/- 1.04 0.000% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB3 GLU- 100 29.21 +/- 0.81 0.000% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.04 A, kept. Peak 1206 (3.81, 2.23, 38.95 ppm): 5 chemical-shift based assignments, quality = 0.999, support = 4.73, residual support = 75.9: * O T HA GLU- 100 - HG2 GLU- 100 3.12 +/- 0.14 81.275% * 99.5406% (1.00 10.00 4.73 75.94) = 99.949% kept T HA LYS+ 38 - HG2 GLU- 100 4.42 +/- 0.89 18.724% * 0.2216% (0.22 10.00 0.02 0.02) = 0.051% HA VAL 83 - HG2 GLU- 100 21.77 +/- 1.08 0.001% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HG2 GLU- 100 26.60 +/- 1.28 0.000% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HG2 GLU- 100 28.52 +/- 1.23 0.000% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.42 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 99.910% * 99.6840% (1.00 10.00 3.25 75.94) = 100.000% kept HB3 PHE 97 - HG2 GLU- 100 10.92 +/- 0.55 0.048% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% QG GLN 32 - HG2 GLU- 100 11.50 +/- 1.06 0.041% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HG2 GLU- 100 24.05 +/- 0.57 0.000% * 0.0977% (0.98 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HG2 GLU- 100 24.71 +/- 1.22 0.000% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HG2 GLU- 100 24.88 +/- 1.11 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.26 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 2.39 +/- 0.09 99.992% * 98.4783% (1.00 10.00 3.25 75.94) = 100.000% kept T HB3 PRO 68 - HG2 GLU- 100 16.25 +/- 1.32 0.001% * 0.5575% (0.57 10.00 0.02 0.02) = 0.000% T QB GLU- 15 - HG2 GLU- 100 15.53 +/- 2.09 0.002% * 0.2192% (0.22 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG2 GLU- 100 14.85 +/- 1.40 0.002% * 0.0976% (0.99 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HG2 GLU- 100 17.01 +/- 1.34 0.001% * 0.0909% (0.92 1.00 0.02 0.02) = 0.000% T HB2 GLN 17 - HG2 GLU- 100 21.57 +/- 1.74 0.000% * 0.2192% (0.22 10.00 0.02 0.02) = 0.000% HB ILE 119 - HG2 GLU- 100 19.62 +/- 0.70 0.000% * 0.0976% (0.99 1.00 0.02 0.02) = 0.000% HB VAL 108 - HG2 GLU- 100 21.68 +/- 0.75 0.000% * 0.0854% (0.87 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HG2 GLU- 100 25.22 +/- 0.96 0.000% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG2 GLU- 100 25.67 +/- 0.74 0.000% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HG2 GLU- 100 31.89 +/- 1.42 0.000% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 1209 (2.23, 2.23, 38.95 ppm): 1 diagonal assignment: * HG2 GLU- 100 - HG2 GLU- 100 (1.00) kept Peak 1210 (4.14, 4.14, 45.70 ppm): 1 diagonal assignment: * HA1 GLY 101 - HA1 GLY 101 (1.00) kept Peak 1211 (3.52, 4.14, 45.70 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 15.4: * O T HA2 GLY 101 - HA1 GLY 101 1.75 +/- 0.00 100.000% * 99.9625% (1.00 10.00 2.00 15.44) = 100.000% kept HA LEU 63 - HA1 GLY 101 18.89 +/- 1.21 0.000% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.48 A violated in 0 structures by 0.00 A, kept. Peak 1212 (4.14, 3.52, 45.70 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 15.4: * O T HA1 GLY 101 - HA2 GLY 101 1.75 +/- 0.00 99.996% * 99.5312% (1.00 10.00 2.00 15.44) = 100.000% kept HA ALA 34 - HA2 GLY 101 10.48 +/- 1.54 0.003% * 0.0942% (0.95 1.00 0.02 0.02) = 0.000% HA ASN 28 - HA2 GLY 101 13.90 +/- 2.27 0.001% * 0.0797% (0.80 1.00 0.02 0.02) = 0.000% HA THR 26 - HA2 GLY 101 19.36 +/- 2.31 0.000% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HA LEU 115 - HA2 GLY 101 20.02 +/- 0.44 0.000% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HA2 GLY 101 21.61 +/- 0.94 0.000% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% HA ALA 124 - HA2 GLY 101 17.46 +/- 1.15 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HA2 GLY 101 29.62 +/- 1.28 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.48 A violated in 0 structures by 0.00 A, kept. Peak 1213 (3.52, 3.52, 45.70 ppm): 1 diagonal assignment: * HA2 GLY 101 - HA2 GLY 101 (1.00) kept Peak 1214 (4.60, 4.60, 54.68 ppm): 1 diagonal assignment: * HA LYS+ 102 - HA LYS+ 102 (1.00) kept Peak 1215 (1.81, 4.60, 54.68 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 159.8: * O T QB LYS+ 102 - HA LYS+ 102 2.37 +/- 0.09 97.552% * 99.0531% (1.00 10.00 6.31 159.83) = 99.999% kept HG12 ILE 103 - HA LYS+ 102 4.44 +/- 0.16 2.362% * 0.0338% (0.34 1.00 0.02 22.60) = 0.001% T HB VAL 41 - HA LYS+ 102 7.81 +/- 0.41 0.081% * 0.4821% (0.49 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - HA LYS+ 102 12.97 +/- 0.61 0.004% * 0.0956% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HA LYS+ 102 18.30 +/- 0.36 0.000% * 0.0680% (0.69 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HA LYS+ 102 21.57 +/- 0.30 0.000% * 0.0971% (0.98 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA LYS+ 102 22.59 +/- 0.26 0.000% * 0.0914% (0.92 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA LYS+ 102 19.09 +/- 0.60 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HA LYS+ 102 24.62 +/- 0.84 0.000% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HA LYS+ 102 25.84 +/- 1.02 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 1216 (1.45, 4.60, 54.68 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 159.8: * O T HG2 LYS+ 102 - HA LYS+ 102 3.16 +/- 0.50 99.830% * 99.3298% (1.00 10.00 5.75 159.83) = 100.000% kept HG LEU 40 - HA LYS+ 102 10.42 +/- 0.86 0.128% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% HG LEU 73 - HA LYS+ 102 15.10 +/- 0.59 0.012% * 0.0974% (0.98 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HA LYS+ 102 18.35 +/- 2.48 0.005% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 67 - HA LYS+ 102 18.58 +/- 2.34 0.004% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HA LYS+ 102 19.25 +/- 0.45 0.003% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HA LYS+ 102 19.83 +/- 0.35 0.002% * 0.0862% (0.87 1.00 0.02 0.02) = 0.000% QB ALA 120 - HA LYS+ 102 16.08 +/- 0.43 0.008% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 61 - HA LYS+ 102 20.46 +/- 0.47 0.002% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% HG LEU 80 - HA LYS+ 102 20.13 +/- 1.27 0.002% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 110 - HA LYS+ 102 19.59 +/- 0.41 0.002% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HA LYS+ 102 21.26 +/- 0.80 0.002% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 115 - HA LYS+ 102 21.14 +/- 0.56 0.001% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 1217 (1.38, 4.60, 54.68 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 5.05, residual support = 159.8: * O T HG3 LYS+ 102 - HA LYS+ 102 3.09 +/- 0.71 80.932% * 96.7067% (1.00 10.00 5.05 159.83) = 99.990% kept QB LEU 98 - HA LYS+ 102 4.26 +/- 0.17 17.682% * 0.0330% (0.34 1.00 0.02 0.99) = 0.007% T HG3 LYS+ 106 - HA LYS+ 102 9.35 +/- 0.44 0.175% * 0.9148% (0.95 10.00 0.02 0.02) = 0.002% HG LEU 98 - HA LYS+ 102 7.07 +/- 0.68 1.163% * 0.0269% (0.28 1.00 0.02 0.99) = 0.000% T HG3 LYS+ 33 - HA LYS+ 102 16.09 +/- 0.68 0.006% * 0.9148% (0.95 10.00 0.02 0.02) = 0.000% HB VAL 42 - HA LYS+ 102 12.83 +/- 0.42 0.023% * 0.0948% (0.98 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA LYS+ 102 25.00 +/- 0.67 0.000% * 0.9479% (0.98 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 102 17.44 +/- 0.61 0.003% * 0.0965% (1.00 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA LYS+ 102 15.38 +/- 1.01 0.008% * 0.0191% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 102 17.71 +/- 0.51 0.003% * 0.0363% (0.38 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA LYS+ 102 21.05 +/- 0.27 0.001% * 0.0398% (0.41 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA LYS+ 102 25.42 +/- 0.46 0.000% * 0.0959% (0.99 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 102 25.63 +/- 1.74 0.000% * 0.0587% (0.61 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 102 21.40 +/- 0.40 0.001% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 1218 (1.68, 4.60, 54.68 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.05, residual support = 159.8: * T QD LYS+ 102 - HA LYS+ 102 2.91 +/- 0.70 99.235% * 98.2489% (1.00 10.00 5.05 159.83) = 100.000% kept QD LYS+ 99 - HA LYS+ 102 8.07 +/- 0.51 0.483% * 0.0219% (0.22 1.00 0.02 1.23) = 0.000% QD LYS+ 106 - HA LYS+ 102 9.25 +/- 1.14 0.207% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HA LYS+ 102 12.15 +/- 1.16 0.046% * 0.0787% (0.80 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA LYS+ 102 14.25 +/- 0.49 0.013% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HA LYS+ 102 23.47 +/- 0.54 0.001% * 0.6749% (0.69 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 102 23.45 +/- 0.63 0.001% * 0.5562% (0.57 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HA LYS+ 102 16.18 +/- 0.65 0.007% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA LYS+ 102 18.55 +/- 0.63 0.003% * 0.0907% (0.92 1.00 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 102 18.44 +/- 0.92 0.003% * 0.0636% (0.65 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 102 23.65 +/- 0.24 0.001% * 0.0929% (0.95 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HA LYS+ 102 22.31 +/- 0.87 0.001% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.06 A, kept. Peak 1219 (3.02, 4.60, 54.68 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.05, residual support = 159.8: * T QE LYS+ 102 - HA LYS+ 102 3.16 +/- 0.21 99.809% * 98.4155% (1.00 10.00 5.05 159.83) = 99.999% kept T QE LYS+ 99 - HA LYS+ 102 9.34 +/- 0.41 0.159% * 0.6760% (0.69 10.00 0.02 1.23) = 0.001% T QE LYS+ 38 - HA LYS+ 102 12.85 +/- 1.26 0.032% * 0.9085% (0.92 10.00 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 1220 (4.60, 1.81, 34.65 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 159.8: * O T HA LYS+ 102 - QB LYS+ 102 2.37 +/- 0.09 99.911% * 99.1785% (1.00 10.00 6.31 159.83) = 100.000% kept T HA LYS+ 102 - HB VAL 41 7.81 +/- 0.41 0.083% * 0.4456% (0.45 10.00 0.02 0.02) = 0.000% HA CYS 21 - HB VAL 41 14.36 +/- 0.58 0.002% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HA CYS 21 - QB LYS+ 102 20.66 +/- 0.59 0.000% * 0.0828% (0.84 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - QB LYS+ 102 19.23 +/- 0.79 0.000% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% HA ALA 20 - HB VAL 41 14.74 +/- 0.55 0.002% * 0.0088% (0.09 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HB VAL 41 19.74 +/- 0.48 0.000% * 0.0217% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 20 - QB LYS+ 102 20.94 +/- 0.68 0.000% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HA CYS 50 - QB LYS+ 102 25.28 +/- 0.70 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HA CYS 50 - HB VAL 41 22.93 +/- 1.30 0.000% * 0.0200% (0.20 1.00 0.02 0.02) = 0.000% HA TRP 49 - QB LYS+ 102 28.57 +/- 0.68 0.000% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HA TRP 49 - HB VAL 41 26.04 +/- 0.41 0.000% * 0.0288% (0.29 1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 1221 (1.81, 1.81, 34.65 ppm): 2 diagonal assignments: * QB LYS+ 102 - QB LYS+ 102 (1.00) kept HB VAL 41 - HB VAL 41 (0.22) kept Peak 1222 (1.45, 1.81, 34.65 ppm): 26 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 159.8: * O T HG2 LYS+ 102 - QB LYS+ 102 2.35 +/- 0.14 99.073% * 96.6607% (1.00 10.00 5.31 159.83) = 100.000% kept HG LEU 40 - HB VAL 41 5.88 +/- 0.94 0.733% * 0.0348% (0.36 1.00 0.02 13.91) = 0.000% T HG2 LYS+ 102 - HB VAL 41 9.65 +/- 0.83 0.026% * 0.4343% (0.45 10.00 0.02 0.02) = 0.000% HG LEU 73 - HB VAL 41 7.49 +/- 0.63 0.104% * 0.0426% (0.44 1.00 0.02 0.02) = 0.000% HG LEU 40 - QB LYS+ 102 9.36 +/- 1.03 0.031% * 0.0774% (0.80 1.00 0.02 0.02) = 0.000% T HG LEU 67 - HB VAL 41 13.24 +/- 1.41 0.004% * 0.2983% (0.31 10.00 0.02 0.02) = 0.000% T HG LEU 67 - QB LYS+ 102 16.49 +/- 2.37 0.001% * 0.6640% (0.69 10.00 0.02 0.02) = 0.000% T QG LYS+ 66 - QB LYS+ 102 17.52 +/- 0.67 0.001% * 0.8385% (0.87 10.00 0.02 0.02) = 0.000% T QG LYS+ 66 - HB VAL 41 15.49 +/- 0.50 0.001% * 0.3767% (0.39 10.00 0.02 0.02) = 0.000% HB3 LEU 67 - HB VAL 41 12.67 +/- 1.94 0.007% * 0.0298% (0.31 1.00 0.02 0.02) = 0.000% HG LEU 73 - QB LYS+ 102 14.71 +/- 0.89 0.002% * 0.0947% (0.98 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QB LYS+ 102 16.36 +/- 2.37 0.001% * 0.0664% (0.69 1.00 0.02 0.02) = 0.000% QB ALA 120 - QB LYS+ 102 13.60 +/- 0.59 0.003% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QB LYS+ 102 17.34 +/- 0.51 0.001% * 0.0774% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HB VAL 41 16.09 +/- 0.65 0.001% * 0.0348% (0.36 1.00 0.02 0.02) = 0.000% QB ALA 61 - HB VAL 41 15.29 +/- 0.49 0.001% * 0.0229% (0.24 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HB VAL 41 13.52 +/- 0.75 0.003% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% HG LEU 80 - HB VAL 41 14.73 +/- 1.11 0.002% * 0.0148% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 61 - QB LYS+ 102 18.67 +/- 0.55 0.000% * 0.0509% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 120 - HB VAL 41 14.99 +/- 0.62 0.002% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% QB ALA 110 - QB LYS+ 102 17.97 +/- 0.46 0.001% * 0.0298% (0.31 1.00 0.02 0.02) = 0.000% HG LEU 80 - QB LYS+ 102 19.77 +/- 1.15 0.000% * 0.0330% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 110 - HB VAL 41 17.00 +/- 0.51 0.001% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% HG LEU 115 - QB LYS+ 102 18.89 +/- 0.51 0.000% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QB LYS+ 102 20.05 +/- 0.95 0.000% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 115 - HB VAL 41 18.22 +/- 1.02 0.001% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 2.54 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 = 0.79, support = 4.47, residual support = 127.8: * O T HG3 LYS+ 102 - QB LYS+ 102 2.36 +/- 0.19 26.493% * 81.1240% (1.00 10.00 4.75 159.83) = 75.218% kept T QB LEU 98 - HB VAL 41 2.13 +/- 0.61 56.933% * 12.4339% (0.15 10.00 3.63 30.66) = 24.774% kept HG LEU 98 - HB VAL 41 2.88 +/- 0.84 16.048% * 0.0101% (0.12 1.00 0.02 30.66) = 0.006% T HB VAL 42 - HB VAL 41 6.10 +/- 0.21 0.087% * 0.3573% (0.44 10.00 0.02 19.62) = 0.001% QB LEU 98 - QB LYS+ 102 5.12 +/- 0.39 0.363% * 0.0277% (0.34 1.00 0.02 0.99) = 0.000% T HG3 LYS+ 106 - QB LYS+ 102 8.81 +/- 0.69 0.012% * 0.7674% (0.95 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HB VAL 41 9.58 +/- 0.75 0.014% * 0.3448% (0.43 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HB VAL 41 10.06 +/- 0.89 0.005% * 0.3645% (0.45 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HB VAL 41 10.02 +/- 0.74 0.005% * 0.3448% (0.43 10.00 0.02 0.02) = 0.000% T HB VAL 42 - QB LYS+ 102 12.18 +/- 0.80 0.002% * 0.7952% (0.98 10.00 0.02 0.02) = 0.000% HG LEU 98 - QB LYS+ 102 7.65 +/- 0.70 0.029% * 0.0226% (0.28 1.00 0.02 0.99) = 0.000% T HG3 LYS+ 33 - QB LYS+ 102 15.44 +/- 1.19 0.000% * 0.7674% (0.95 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - HB VAL 41 10.03 +/- 0.60 0.005% * 0.0364% (0.45 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HB VAL 41 18.63 +/- 0.68 0.000% * 0.3573% (0.44 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QB LYS+ 102 22.57 +/- 0.77 0.000% * 0.7952% (0.98 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 112 - QB LYS+ 102 22.70 +/- 0.58 0.000% * 0.8041% (0.99 10.00 0.02 0.02) = 0.000% QB ALA 124 - QB LYS+ 102 12.68 +/- 1.42 0.002% * 0.0161% (0.20 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QB LYS+ 102 16.94 +/- 0.80 0.000% * 0.0809% (1.00 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 112 - HB VAL 41 22.91 +/- 0.54 0.000% * 0.3613% (0.45 10.00 0.02 0.02) = 0.000% QB ALA 84 - HB VAL 41 14.94 +/- 0.46 0.000% * 0.0137% (0.17 1.00 0.02 0.02) = 0.000% QB ALA 84 - QB LYS+ 102 17.19 +/- 0.63 0.000% * 0.0304% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB VAL 41 14.21 +/- 0.89 0.001% * 0.0072% (0.09 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HB VAL 41 14.45 +/- 0.42 0.001% * 0.0056% (0.07 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QB LYS+ 102 19.62 +/- 0.36 0.000% * 0.0334% (0.41 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HB VAL 41 17.17 +/- 0.59 0.000% * 0.0150% (0.18 1.00 0.02 0.02) = 0.000% QB ALA 12 - HB VAL 41 19.78 +/- 1.38 0.000% * 0.0221% (0.27 1.00 0.02 0.02) = 0.000% QB ALA 12 - QB LYS+ 102 23.32 +/- 1.82 0.000% * 0.0492% (0.61 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QB LYS+ 102 20.36 +/- 0.54 0.000% * 0.0125% (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 1224 (1.68, 1.81, 34.65 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 159.8: * O T QD LYS+ 102 - QB LYS+ 102 2.26 +/- 0.34 99.253% * 94.6216% (1.00 10.00 4.75 159.83) = 100.000% kept T QD LYS+ 102 - HB VAL 41 9.49 +/- 0.82 0.036% * 0.4252% (0.45 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - QB LYS+ 102 10.72 +/- 1.74 0.015% * 0.7577% (0.80 10.00 0.02 0.02) = 0.000% QD LYS+ 99 - QB LYS+ 102 6.30 +/- 1.30 0.405% * 0.0211% (0.22 1.00 0.02 1.23) = 0.000% T QD LYS+ 38 - HB VAL 41 10.94 +/- 0.55 0.011% * 0.3404% (0.36 10.00 0.02 0.02) = 0.000% QD LYS+ 106 - QB LYS+ 102 8.71 +/- 1.11 0.066% * 0.0236% (0.25 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HB VAL 41 7.87 +/- 1.01 0.142% * 0.0095% (0.10 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HB VAL 41 8.98 +/- 0.68 0.032% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% T HB2 LEU 123 - HB VAL 41 16.37 +/- 0.85 0.001% * 0.3925% (0.41 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QB LYS+ 102 12.13 +/- 0.56 0.006% * 0.0498% (0.53 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HB VAL 41 10.26 +/- 1.29 0.021% * 0.0106% (0.11 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HB VAL 41 17.80 +/- 0.82 0.001% * 0.2407% (0.25 10.00 0.02 0.02) = 0.000% T HG3 PRO 93 - QB LYS+ 102 21.97 +/- 0.39 0.000% * 0.8951% (0.95 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QB LYS+ 102 20.94 +/- 0.74 0.000% * 0.6500% (0.69 10.00 0.02 0.02) = 0.000% T HG3 PRO 93 - HB VAL 41 19.80 +/- 0.53 0.000% * 0.4022% (0.43 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - QB LYS+ 102 21.12 +/- 0.76 0.000% * 0.5357% (0.57 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - QB LYS+ 102 15.69 +/- 1.02 0.001% * 0.0873% (0.92 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HB VAL 41 13.26 +/- 0.87 0.004% * 0.0224% (0.24 1.00 0.02 0.02) = 0.000% HB VAL 83 - HB VAL 41 14.05 +/- 0.74 0.002% * 0.0275% (0.29 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QB LYS+ 102 15.82 +/- 0.84 0.001% * 0.0389% (0.41 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HB VAL 41 22.54 +/- 0.53 0.000% * 0.2920% (0.31 10.00 0.02 0.02) = 0.000% HB VAL 83 - QB LYS+ 102 18.26 +/- 0.90 0.001% * 0.0612% (0.65 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QB LYS+ 102 20.89 +/- 1.05 0.000% * 0.0536% (0.57 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HB VAL 41 19.69 +/- 0.79 0.000% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.55 A violated in 0 structures by 0.04 A, kept. Peak 1225 (3.02, 1.81, 34.65 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 159.8: * T QE LYS+ 102 - QB LYS+ 102 2.69 +/- 0.46 99.135% * 97.2926% (1.00 10.00 4.75 159.83) = 99.995% kept T QE LYS+ 99 - QB LYS+ 102 7.68 +/- 1.26 0.494% * 0.6683% (0.69 10.00 0.02 1.23) = 0.003% T QE LYS+ 99 - HB VAL 41 7.67 +/- 0.57 0.235% * 0.3003% (0.31 10.00 0.02 0.02) = 0.001% T QE LYS+ 102 - HB VAL 41 9.73 +/- 0.50 0.079% * 0.4372% (0.45 10.00 0.02 0.02) = 0.000% T QE LYS+ 38 - QB LYS+ 102 11.44 +/- 1.69 0.037% * 0.8981% (0.92 10.00 0.02 0.02) = 0.000% T QE LYS+ 38 - HB VAL 41 11.78 +/- 0.72 0.021% * 0.4036% (0.41 10.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1226 (4.60, 1.45, 25.01 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 159.8: * O T HA LYS+ 102 - HG2 LYS+ 102 3.16 +/- 0.50 99.997% * 99.7392% (1.00 10.00 5.75 159.83) = 100.000% kept HA CYS 21 - HG2 LYS+ 102 23.42 +/- 0.86 0.001% * 0.0833% (0.84 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HG2 LYS+ 102 22.62 +/- 1.73 0.001% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% HA ALA 20 - HG2 LYS+ 102 23.93 +/- 1.00 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA CYS 50 - HG2 LYS+ 102 29.18 +/- 1.41 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HA TRP 49 - HG2 LYS+ 102 32.80 +/- 1.51 0.000% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 1227 (1.81, 1.45, 25.01 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 159.8: * O T QB LYS+ 102 - HG2 LYS+ 102 2.35 +/- 0.14 99.662% * 98.4503% (1.00 10.00 5.31 159.83) = 100.000% kept T HB VAL 41 - HG2 LYS+ 102 9.65 +/- 0.83 0.026% * 0.4792% (0.49 10.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG2 LYS+ 102 6.97 +/- 0.95 0.308% * 0.0336% (0.34 1.00 0.02 22.60) = 0.000% T QB LYS+ 66 - HG2 LYS+ 102 18.86 +/- 1.32 0.000% * 0.6763% (0.69 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG2 LYS+ 102 14.39 +/- 1.13 0.002% * 0.0950% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HG2 LYS+ 102 22.46 +/- 1.21 0.000% * 0.0965% (0.98 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG2 LYS+ 102 24.45 +/- 1.52 0.000% * 0.0909% (0.92 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG2 LYS+ 102 19.29 +/- 1.63 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG2 LYS+ 102 25.93 +/- 1.43 0.000% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG2 LYS+ 102 27.65 +/- 1.92 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 1228 (1.45, 1.45, 25.01 ppm): 1 diagonal assignment: * HG2 LYS+ 102 - HG2 LYS+ 102 (1.00) kept Peak 1229 (1.38, 1.45, 25.01 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 4.42, residual support = 159.8: * O T HG3 LYS+ 102 - HG2 LYS+ 102 1.75 +/- 0.00 99.931% * 96.7067% (1.00 10.00 4.42 159.83) = 100.000% kept T HG3 LYS+ 106 - HG2 LYS+ 102 10.95 +/- 1.70 0.004% * 0.9148% (0.95 10.00 0.02 0.02) = 0.000% QB LEU 98 - HG2 LYS+ 102 6.25 +/- 0.61 0.058% * 0.0330% (0.34 1.00 0.02 0.99) = 0.000% HG LEU 98 - HG2 LYS+ 102 9.23 +/- 1.06 0.007% * 0.0269% (0.28 1.00 0.02 0.99) = 0.000% T HG3 LYS+ 33 - HG2 LYS+ 102 17.31 +/- 1.45 0.000% * 0.9148% (0.95 10.00 0.02 0.02) = 0.000% HB VAL 42 - HG2 LYS+ 102 14.37 +/- 1.08 0.000% * 0.0948% (0.98 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HG2 LYS+ 102 26.11 +/- 1.53 0.000% * 0.9479% (0.98 10.00 0.02 0.02) = 0.000% QB ALA 124 - HG2 LYS+ 102 14.88 +/- 1.80 0.000% * 0.0191% (0.20 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HG2 LYS+ 102 19.40 +/- 0.82 0.000% * 0.0965% (1.00 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG2 LYS+ 102 19.69 +/- 0.92 0.000% * 0.0363% (0.38 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG2 LYS+ 102 22.95 +/- 1.46 0.000% * 0.0398% (0.41 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HG2 LYS+ 102 26.59 +/- 1.65 0.000% * 0.0959% (0.99 1.00 0.02 0.02) = 0.000% QB ALA 12 - HG2 LYS+ 102 26.24 +/- 2.22 0.000% * 0.0587% (0.61 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HG2 LYS+ 102 23.39 +/- 1.05 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 = 159.8: * O T QD LYS+ 102 - HG2 LYS+ 102 2.23 +/- 0.11 99.844% * 98.2489% (1.00 10.00 4.42 159.83) = 100.000% kept QD LYS+ 99 - HG2 LYS+ 102 7.83 +/- 1.45 0.117% * 0.0219% (0.22 1.00 0.02 1.23) = 0.000% QD LYS+ 106 - HG2 LYS+ 102 10.70 +/- 1.82 0.028% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HG2 LYS+ 102 11.75 +/- 2.10 0.009% * 0.0787% (0.80 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 102 14.74 +/- 1.71 0.002% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG2 LYS+ 102 24.64 +/- 1.77 0.000% * 0.6749% (0.69 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 102 24.37 +/- 1.27 0.000% * 0.5562% (0.57 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 102 18.56 +/- 1.69 0.000% * 0.0907% (0.92 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 LYS+ 102 18.20 +/- 1.01 0.000% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 102 20.84 +/- 1.15 0.000% * 0.0636% (0.65 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 102 25.56 +/- 1.46 0.000% * 0.0929% (0.95 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 102 24.29 +/- 1.34 0.000% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.01 A, kept. Peak 1231 (3.02, 1.45, 25.01 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.42, residual support = 159.8: * O T QE LYS+ 102 - HG2 LYS+ 102 3.10 +/- 0.35 99.695% * 98.4155% (1.00 10.00 4.42 159.83) = 99.998% kept T QE LYS+ 99 - HG2 LYS+ 102 9.29 +/- 1.31 0.239% * 0.6760% (0.69 10.00 0.02 1.23) = 0.002% T QE LYS+ 38 - HG2 LYS+ 102 12.46 +/- 2.02 0.067% * 0.9085% (0.92 10.00 0.02 0.02) = 0.001% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 1232 (4.60, 1.38, 25.01 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 5.05, residual support = 159.8: * O T HA LYS+ 102 - HG3 LYS+ 102 3.09 +/- 0.71 99.515% * 97.9004% (1.00 10.00 5.05 159.83) = 99.999% kept T HA LYS+ 102 - HG3 LYS+ 106 9.35 +/- 0.44 0.261% * 0.1784% (0.18 10.00 0.02 0.02) = 0.000% T HA LYS+ 102 - HG3 LYS+ 33 16.09 +/- 0.68 0.008% * 0.4863% (0.50 10.00 0.02 0.02) = 0.000% HA CYS 21 - HG3 LYS+ 33 11.61 +/- 1.45 0.077% * 0.0406% (0.41 1.00 0.02 0.02) = 0.000% T HA LYS+ 102 - HG3 LYS+ 65 25.00 +/- 0.67 0.001% * 0.7967% (0.81 10.00 0.02 0.02) = 0.000% HA1 GLY 109 - HG3 LYS+ 106 11.88 +/- 0.21 0.057% * 0.0087% (0.09 1.00 0.02 0.02) = 0.000% HA ALA 20 - HG3 LYS+ 65 13.99 +/- 1.45 0.030% * 0.0158% (0.16 1.00 0.02 0.02) = 0.000% HA CYS 21 - HG3 LYS+ 65 17.67 +/- 1.41 0.007% * 0.0665% (0.68 1.00 0.02 0.02) = 0.000% HA ALA 20 - HG3 LYS+ 33 13.46 +/- 0.99 0.026% * 0.0096% (0.10 1.00 0.02 0.02) = 0.000% HA CYS 50 - HG3 LYS+ 65 19.87 +/- 2.38 0.002% * 0.0357% (0.36 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HG3 LYS+ 102 22.53 +/- 1.27 0.002% * 0.0477% (0.49 1.00 0.02 0.02) = 0.000% HA TRP 49 - HG3 LYS+ 65 22.20 +/- 1.70 0.001% * 0.0515% (0.53 1.00 0.02 0.02) = 0.000% HA CYS 21 - HG3 LYS+ 102 23.74 +/- 1.07 0.001% * 0.0818% (0.84 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HG3 LYS+ 65 21.69 +/- 1.09 0.002% * 0.0388% (0.40 1.00 0.02 0.02) = 0.000% HA CYS 21 - HG3 LYS+ 106 20.05 +/- 0.91 0.002% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HA CYS 50 - HG3 LYS+ 106 19.55 +/- 0.72 0.003% * 0.0080% (0.08 1.00 0.02 0.02) = 0.000% HA ALA 20 - HG3 LYS+ 102 24.28 +/- 0.97 0.001% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HA ALA 20 - HG3 LYS+ 106 19.01 +/- 0.80 0.003% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HA TRP 49 - HG3 LYS+ 106 23.55 +/- 0.69 0.001% * 0.0115% (0.12 1.00 0.02 0.02) = 0.000% HA CYS 50 - HG3 LYS+ 102 29.23 +/- 1.24 0.000% * 0.0439% (0.45 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HG3 LYS+ 33 27.09 +/- 0.58 0.000% * 0.0237% (0.24 1.00 0.02 0.02) = 0.000% HA CYS 50 - HG3 LYS+ 33 26.78 +/- 2.17 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% HA TRP 49 - HG3 LYS+ 102 32.86 +/- 0.97 0.000% * 0.0633% (0.65 1.00 0.02 0.02) = 0.000% HA TRP 49 - HG3 LYS+ 33 28.77 +/- 1.23 0.000% * 0.0315% (0.32 1.00 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.08 A, kept. Peak 1233 (1.81, 1.38, 25.01 ppm): 40 chemical-shift based assignments, quality = 0.961, support = 4.91, residual support = 159.8: * O T QB LYS+ 102 - HG3 LYS+ 102 2.36 +/- 0.19 48.166% * 79.2903% (1.00 10.00 4.75 159.83) = 80.852% kept O QB LYS+ 65 - HG3 LYS+ 65 2.34 +/- 0.16 51.100% * 17.6999% (0.80 1.00 5.60 159.85) = 19.148% kept QB LYS+ 66 - HG3 LYS+ 65 6.64 +/- 0.61 0.150% * 0.0443% (0.56 1.00 0.02 26.70) = 0.000% HB2 LEU 71 - HG3 LYS+ 33 6.74 +/- 0.60 0.099% * 0.0380% (0.48 1.00 0.02 0.02) = 0.000% T HB VAL 41 - HG3 LYS+ 102 10.06 +/- 0.89 0.010% * 0.3859% (0.49 10.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 65 7.61 +/- 1.73 0.109% * 0.0314% (0.40 1.00 0.02 0.02) = 0.000% T QB LYS+ 102 - HG3 LYS+ 106 8.81 +/- 0.69 0.020% * 0.1445% (0.18 10.00 0.02 0.02) = 0.000% T HB VAL 41 - HG3 LYS+ 33 9.58 +/- 0.75 0.014% * 0.1917% (0.24 10.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 LYS+ 102 6.96 +/- 0.68 0.093% * 0.0270% (0.34 1.00 0.02 22.60) = 0.000% HG12 ILE 103 - HG3 LYS+ 106 6.02 +/- 0.53 0.217% * 0.0049% (0.06 1.00 0.02 0.02) = 0.000% T HB VAL 41 - HG3 LYS+ 106 10.02 +/- 0.74 0.009% * 0.0703% (0.09 10.00 0.02 0.02) = 0.000% T QB LYS+ 102 - HG3 LYS+ 33 15.44 +/- 1.19 0.001% * 0.3939% (0.50 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 LYS+ 102 14.95 +/- 1.19 0.001% * 0.0765% (0.97 1.00 0.02 0.02) = 0.000% T HB VAL 41 - HG3 LYS+ 65 18.63 +/- 0.68 0.000% * 0.3141% (0.40 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 LYS+ 65 14.63 +/- 0.75 0.001% * 0.0623% (0.79 1.00 0.02 0.02) = 0.000% T QB LYS+ 102 - HG3 LYS+ 65 22.57 +/- 0.77 0.000% * 0.6453% (0.81 10.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 33 14.27 +/- 1.94 0.002% * 0.0192% (0.24 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 65 12.53 +/- 0.89 0.002% * 0.0100% (0.13 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 LYS+ 106 13.71 +/- 0.78 0.001% * 0.0139% (0.18 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG3 LYS+ 65 17.90 +/- 1.25 0.000% * 0.0596% (0.75 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG3 LYS+ 106 14.17 +/- 0.54 0.001% * 0.0133% (0.17 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 LYS+ 33 16.40 +/- 1.19 0.000% * 0.0271% (0.34 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HG3 LYS+ 33 17.18 +/- 0.90 0.000% * 0.0386% (0.49 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 LYS+ 102 19.38 +/- 1.10 0.000% * 0.0545% (0.69 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 LYS+ 33 15.62 +/- 0.59 0.001% * 0.0134% (0.17 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 LYS+ 106 15.07 +/- 0.53 0.001% * 0.0099% (0.13 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HG3 LYS+ 102 22.95 +/- 0.96 0.000% * 0.0777% (0.98 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HG3 LYS+ 106 17.69 +/- 0.43 0.000% * 0.0142% (0.18 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG3 LYS+ 102 24.51 +/- 1.03 0.000% * 0.0732% (0.92 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 102 19.82 +/- 1.43 0.000% * 0.0122% (0.15 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 65 19.56 +/- 1.55 0.000% * 0.0100% (0.13 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 106 15.59 +/- 0.78 0.001% * 0.0022% (0.03 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG3 LYS+ 33 24.70 +/- 0.68 0.000% * 0.0364% (0.46 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 LYS+ 65 22.69 +/- 0.84 0.000% * 0.0220% (0.28 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 102 26.49 +/- 1.30 0.000% * 0.0386% (0.49 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 106 17.16 +/- 0.87 0.000% * 0.0022% (0.03 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 33 20.85 +/- 1.66 0.000% * 0.0061% (0.08 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 106 22.27 +/- 0.95 0.000% * 0.0070% (0.09 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 102 27.66 +/- 1.36 0.000% * 0.0122% (0.15 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 33 27.92 +/- 0.83 0.000% * 0.0061% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 2.55 A violated in 0 structures by 0.00 A, kept. Peak 1234 (1.45, 1.38, 25.01 ppm): 52 chemical-shift based assignments, quality = 1.0, support = 4.42, residual support = 159.8: * O T HG2 LYS+ 102 - HG3 LYS+ 102 1.75 +/- 0.00 96.854% * 96.9231% (1.00 10.00 4.42 159.83) = 99.999% kept QB ALA 61 - HG3 LYS+ 65 3.93 +/- 1.21 2.911% * 0.0415% (0.43 1.00 0.02 0.02) = 0.001% QG LYS+ 66 - HG3 LYS+ 65 5.54 +/- 0.68 0.185% * 0.0684% (0.71 1.00 0.02 26.70) = 0.000% T HG2 LYS+ 102 - HG3 LYS+ 106 10.95 +/- 1.70 0.004% * 0.1766% (0.18 10.00 0.02 0.02) = 0.000% HG LEU 73 - HG3 LYS+ 33 8.14 +/- 0.52 0.011% * 0.0472% (0.49 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HG3 LYS+ 65 9.14 +/- 1.18 0.008% * 0.0542% (0.56 1.00 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 65 9.62 +/- 1.41 0.006% * 0.0542% (0.56 1.00 0.02 0.02) = 0.000% HG LEU 40 - HG3 LYS+ 102 11.84 +/- 1.13 0.001% * 0.0776% (0.80 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HG3 LYS+ 33 9.27 +/- 1.19 0.006% * 0.0120% (0.12 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 102 - HG3 LYS+ 33 17.31 +/- 1.45 0.000% * 0.4815% (0.50 10.00 0.02 0.02) = 0.000% HG LEU 40 - HG3 LYS+ 33 11.80 +/- 1.11 0.001% * 0.0386% (0.40 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 65 13.47 +/- 1.21 0.001% * 0.0632% (0.65 1.00 0.02 0.02) = 0.000% HG LEU 73 - HG3 LYS+ 65 14.19 +/- 1.07 0.000% * 0.0773% (0.80 1.00 0.02 0.02) = 0.000% HG LEU 40 - HG3 LYS+ 106 10.75 +/- 0.79 0.002% * 0.0141% (0.15 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 106 11.18 +/- 0.50 0.001% * 0.0141% (0.15 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HG3 LYS+ 65 12.72 +/- 1.69 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 33 14.63 +/- 2.20 0.000% * 0.0331% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HG3 LYS+ 33 13.90 +/- 1.30 0.000% * 0.0331% (0.34 1.00 0.02 0.02) = 0.000% HG LEU 40 - HG3 LYS+ 65 15.33 +/- 1.04 0.000% * 0.0632% (0.65 1.00 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 65 13.16 +/- 0.91 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 73 - HG3 LYS+ 102 17.37 +/- 1.19 0.000% * 0.0950% (0.98 1.00 0.02 0.02) = 0.000% HG LEU 115 - HG3 LYS+ 65 13.83 +/- 1.38 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 102 - HG3 LYS+ 65 26.11 +/- 1.53 0.000% * 0.7888% (0.81 10.00 0.02 0.02) = 0.000% QB ALA 110 - HG3 LYS+ 65 14.87 +/- 1.18 0.000% * 0.0243% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 73 - HG3 LYS+ 106 14.08 +/- 0.84 0.000% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HG LEU 80 - HG3 LYS+ 33 15.21 +/- 1.79 0.000% * 0.0164% (0.17 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HG3 LYS+ 102 19.68 +/- 2.87 0.000% * 0.0666% (0.69 1.00 0.02 0.02) = 0.000% QB ALA 110 - HG3 LYS+ 106 12.27 +/- 0.20 0.001% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 102 19.78 +/- 2.76 0.000% * 0.0666% (0.69 1.00 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 106 12.02 +/- 0.35 0.001% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HG3 LYS+ 33 17.89 +/- 1.18 0.000% * 0.0418% (0.43 1.00 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 102 16.49 +/- 1.18 0.000% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 61 - HG3 LYS+ 33 16.54 +/- 0.76 0.000% * 0.0253% (0.26 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 102 20.75 +/- 1.18 0.000% * 0.0776% (0.80 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HG3 LYS+ 102 20.95 +/- 0.99 0.000% * 0.0841% (0.87 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HG3 LYS+ 106 15.94 +/- 0.56 0.000% * 0.0153% (0.16 1.00 0.02 0.02) = 0.000% HG LEU 115 - HG3 LYS+ 106 13.04 +/- 0.50 0.001% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 106 16.80 +/- 2.74 0.000% * 0.0121% (0.13 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HG3 LYS+ 106 16.78 +/- 2.48 0.000% * 0.0121% (0.13 1.00 0.02 0.02) = 0.000% QB ALA 61 - HG3 LYS+ 106 15.80 +/- 0.63 0.000% * 0.0093% (0.10 1.00 0.02 0.02) = 0.000% QB ALA 61 - HG3 LYS+ 102 22.01 +/- 0.77 0.000% * 0.0510% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 110 - HG3 LYS+ 102 21.06 +/- 1.00 0.000% * 0.0299% (0.31 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 33 22.36 +/- 0.69 0.000% * 0.0386% (0.40 1.00 0.02 0.02) = 0.000% HG LEU 80 - HG3 LYS+ 65 21.63 +/- 1.50 0.000% * 0.0269% (0.28 1.00 0.02 0.02) = 0.000% HG LEU 80 - HG3 LYS+ 102 22.55 +/- 1.72 0.000% * 0.0331% (0.34 1.00 0.02 0.02) = 0.000% HG LEU 80 - HG3 LYS+ 106 18.05 +/- 1.60 0.000% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HG LEU 115 - HG3 LYS+ 102 22.51 +/- 1.36 0.000% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 33 20.16 +/- 1.19 0.000% * 0.0120% (0.12 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HG3 LYS+ 102 23.34 +/- 1.37 0.000% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 110 - HG3 LYS+ 33 21.85 +/- 0.46 0.000% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HG3 LYS+ 106 20.35 +/- 0.95 0.000% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% HG LEU 115 - HG3 LYS+ 33 24.36 +/- 1.28 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 = 0.793, support = 4.11, residual support = 159.6: * O T QD LYS+ 102 - HG3 LYS+ 102 2.47 +/- 0.11 25.582% * 65.1393% (1.00 10.00 4.00 159.83) = 62.411% kept O T QD LYS+ 65 - HG3 LYS+ 65 2.38 +/- 0.16 32.487% * 30.0118% (0.46 10.00 4.28 159.85) = 36.516% kept O QD LYS+ 106 - HG3 LYS+ 106 2.28 +/- 0.15 41.838% * 0.6849% (0.05 1.00 4.63 135.72) = 1.073% kept T QD LYS+ 102 - HG3 LYS+ 106 9.65 +/- 1.39 0.014% * 0.1187% (0.18 10.00 0.02 0.02) = 0.000% T HB2 LEU 73 - HG3 LYS+ 33 9.93 +/- 0.87 0.007% * 0.1330% (0.20 10.00 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 LYS+ 102 8.45 +/- 1.40 0.028% * 0.0145% (0.22 1.00 0.02 1.23) = 0.000% QD LYS+ 38 - HG3 LYS+ 33 10.33 +/- 1.44 0.007% * 0.0259% (0.40 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HG3 LYS+ 102 12.36 +/- 2.25 0.003% * 0.0522% (0.80 1.00 0.02 0.02) = 0.000% T HB2 LEU 73 - HG3 LYS+ 65 14.80 +/- 1.12 0.001% * 0.2179% (0.33 10.00 0.02 0.02) = 0.000% QD LYS+ 106 - HG3 LYS+ 102 10.53 +/- 1.52 0.008% * 0.0162% (0.25 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 LYS+ 33 16.52 +/- 0.87 0.000% * 0.3236% (0.50 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 65 14.16 +/- 1.95 0.002% * 0.0489% (0.75 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 106 8.92 +/- 0.40 0.011% * 0.0062% (0.10 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 106 14.32 +/- 0.56 0.001% * 0.0815% (0.13 10.00 0.02 0.02) = 0.000% T HB2 LEU 73 - HG3 LYS+ 102 18.55 +/- 1.13 0.000% * 0.2678% (0.41 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 33 17.85 +/- 1.56 0.000% * 0.1832% (0.28 10.00 0.02 0.02) = 0.000% T HB2 LEU 73 - HG3 LYS+ 106 14.25 +/- 0.81 0.001% * 0.0488% (0.07 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 65 21.44 +/- 1.17 0.000% * 0.3641% (0.56 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 102 15.07 +/- 1.34 0.001% * 0.0343% (0.53 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 LYS+ 65 24.32 +/- 1.07 0.000% * 0.5301% (0.81 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 102 24.61 +/- 1.40 0.000% * 0.4474% (0.69 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 65 17.72 +/- 1.23 0.000% * 0.0501% (0.77 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 LYS+ 33 13.32 +/- 1.51 0.001% * 0.0072% (0.11 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 LYS+ 106 10.74 +/- 0.28 0.004% * 0.0026% (0.04 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 102 24.89 +/- 1.08 0.000% * 0.3688% (0.57 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 65 16.32 +/- 0.84 0.000% * 0.0279% (0.43 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 102 19.12 +/- 1.57 0.000% * 0.0601% (0.92 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 33 16.43 +/- 1.54 0.000% * 0.0209% (0.32 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 106 19.73 +/- 0.70 0.000% * 0.0672% (0.10 10.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 106 14.22 +/- 0.76 0.001% * 0.0067% (0.10 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 106 15.40 +/- 0.85 0.000% * 0.0110% (0.17 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 106 15.50 +/- 0.56 0.000% * 0.0112% (0.17 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 102 20.85 +/- 1.17 0.000% * 0.0421% (0.65 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 106 15.95 +/- 0.96 0.000% * 0.0077% (0.12 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 LYS+ 65 17.65 +/- 1.01 0.000% * 0.0118% (0.18 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HG3 LYS+ 65 21.91 +/- 1.20 0.000% * 0.0424% (0.65 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 33 21.37 +/- 1.71 0.000% * 0.0299% (0.46 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 65 21.59 +/- 1.14 0.000% * 0.0300% (0.46 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 33 30.00 +/- 0.51 0.000% * 0.2223% (0.34 10.00 0.02 0.02) = 0.000% QD LYS+ 38 - HG3 LYS+ 106 18.21 +/- 0.68 0.000% * 0.0095% (0.15 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 65 22.68 +/- 1.20 0.000% * 0.0343% (0.53 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HG3 LYS+ 65 19.61 +/- 0.72 0.000% * 0.0132% (0.20 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HG3 LYS+ 33 18.36 +/- 1.31 0.000% * 0.0081% (0.12 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 102 25.64 +/- 0.97 0.000% * 0.0616% (0.95 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 33 20.76 +/- 1.20 0.000% * 0.0170% (0.26 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 102 24.23 +/- 0.96 0.000% * 0.0369% (0.57 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 33 24.75 +/- 0.72 0.000% * 0.0306% (0.47 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 33 25.59 +/- 1.02 0.000% * 0.0183% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1237 (3.02, 1.38, 25.01 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 159.8: * O T QE LYS+ 102 - HG3 LYS+ 102 2.25 +/- 0.27 99.923% * 94.7812% (1.00 10.00 4.00 159.83) = 100.000% kept T QE LYS+ 99 - HG3 LYS+ 102 9.93 +/- 1.34 0.021% * 0.6511% (0.69 10.00 0.02 1.23) = 0.000% T QE LYS+ 38 - HG3 LYS+ 33 10.62 +/- 1.19 0.014% * 0.4346% (0.46 10.00 0.02 0.02) = 0.000% T QE LYS+ 38 - HG3 LYS+ 102 13.00 +/- 2.21 0.006% * 0.8749% (0.92 10.00 0.02 0.02) = 0.000% T QE LYS+ 102 - HG3 LYS+ 106 9.80 +/- 0.97 0.019% * 0.1727% (0.18 10.00 0.02 0.02) = 0.000% T QE LYS+ 99 - HG3 LYS+ 33 12.16 +/- 1.52 0.007% * 0.3234% (0.34 10.00 0.02 0.02) = 0.000% T QE LYS+ 99 - HG3 LYS+ 106 11.52 +/- 0.55 0.008% * 0.1186% (0.13 10.00 0.02 0.02) = 0.000% T QE LYS+ 102 - HG3 LYS+ 33 16.72 +/- 1.21 0.001% * 0.4708% (0.50 10.00 0.02 0.02) = 0.000% T QE LYS+ 99 - HG3 LYS+ 65 16.14 +/- 0.98 0.001% * 0.5298% (0.56 10.00 0.02 0.02) = 0.000% T QE LYS+ 38 - HG3 LYS+ 65 23.01 +/- 1.21 0.000% * 0.7120% (0.75 10.00 0.02 0.02) = 0.000% T QE LYS+ 102 - HG3 LYS+ 65 24.82 +/- 0.71 0.000% * 0.7713% (0.81 10.00 0.02 0.02) = 0.000% T QE LYS+ 38 - HG3 LYS+ 106 19.20 +/- 0.79 0.000% * 0.1594% (0.17 10.00 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 1238 (4.60, 1.68, 29.29 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 5.05, residual support = 159.8: * T HA LYS+ 102 - QD LYS+ 102 2.91 +/- 0.70 98.059% * 99.0980% (1.00 10.00 5.05 159.83) = 100.000% kept HA1 GLY 109 - HD2 LYS+ 111 6.23 +/- 0.35 1.896% * 0.0126% (0.13 1.00 0.02 0.02) = 0.000% T HA LYS+ 102 - HD2 LYS+ 111 23.47 +/- 0.54 0.001% * 0.2591% (0.26 10.00 0.02 0.02) = 0.000% T HA LYS+ 102 - QD LYS+ 65 23.45 +/- 0.63 0.001% * 0.2505% (0.25 10.00 0.02 0.02) = 0.000% HA CYS 21 - QD LYS+ 65 16.60 +/- 1.35 0.005% * 0.0209% (0.21 1.00 0.02 0.02) = 0.000% HA ALA 20 - QD LYS+ 65 13.31 +/- 1.33 0.018% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% HA CYS 50 - HD2 LYS+ 111 15.35 +/- 0.98 0.007% * 0.0116% (0.12 1.00 0.02 0.02) = 0.000% HA CYS 21 - QD LYS+ 102 21.54 +/- 0.93 0.001% * 0.0828% (0.84 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - QD LYS+ 102 19.96 +/- 1.53 0.001% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HA CYS 50 - QD LYS+ 65 18.57 +/- 1.85 0.004% * 0.0112% (0.11 1.00 0.02 0.02) = 0.000% HA TRP 49 - HD2 LYS+ 111 19.55 +/- 0.99 0.002% * 0.0168% (0.17 1.00 0.02 0.02) = 0.000% HA TRP 49 - QD LYS+ 65 20.53 +/- 1.07 0.002% * 0.0162% (0.16 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - QD LYS+ 65 20.38 +/- 0.69 0.002% * 0.0122% (0.12 1.00 0.02 0.02) = 0.000% HA ALA 20 - QD LYS+ 102 22.04 +/- 0.89 0.001% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HA CYS 50 - QD LYS+ 102 26.16 +/- 1.37 0.000% * 0.0444% (0.45 1.00 0.02 0.02) = 0.000% HA TRP 49 - QD LYS+ 102 29.38 +/- 1.56 0.000% * 0.0641% (0.65 1.00 0.02 0.02) = 0.000% HA CYS 21 - HD2 LYS+ 111 26.94 +/- 0.57 0.000% * 0.0216% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 20 - HD2 LYS+ 111 23.92 +/- 0.59 0.001% * 0.0051% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 4.16 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 = 0.825, support = 4.82, residual support = 159.8: * O T QB LYS+ 102 - QD LYS+ 102 2.26 +/- 0.34 44.669% * 77.3438% (1.00 10.00 4.75 159.83) = 76.689% kept O T QB LYS+ 65 - QD LYS+ 65 2.14 +/- 0.10 54.805% * 19.1619% (0.25 10.00 5.07 159.85) = 23.311% kept HG12 ILE 103 - QD LYS+ 102 6.12 +/- 1.07 0.304% * 0.0264% (0.34 1.00 0.02 22.60) = 0.000% T HB VAL 41 - QD LYS+ 102 9.49 +/- 0.82 0.010% * 0.3765% (0.49 10.00 0.02 0.02) = 0.000% HB3 GLN 17 - QD LYS+ 65 7.04 +/- 1.77 0.123% * 0.0095% (0.12 1.00 0.02 0.02) = 0.000% T HG2 PRO 93 - HD2 LYS+ 111 10.01 +/- 0.71 0.006% * 0.1867% (0.24 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - QD LYS+ 65 6.53 +/- 0.32 0.070% * 0.0134% (0.17 1.00 0.02 26.70) = 0.000% T HG LEU 123 - QD LYS+ 65 11.76 +/- 0.76 0.002% * 0.0302% (0.04 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 102 13.91 +/- 0.77 0.001% * 0.0746% (0.97 1.00 0.02 0.02) = 0.000% T QB LYS+ 65 - QD LYS+ 102 20.92 +/- 0.77 0.000% * 0.7581% (0.98 10.00 0.02 0.02) = 0.000% T HG2 PRO 93 - QD LYS+ 65 16.97 +/- 1.16 0.000% * 0.1805% (0.23 10.00 0.02 0.02) = 0.000% T HG2 PRO 93 - QD LYS+ 102 21.88 +/- 1.39 0.000% * 0.7140% (0.92 10.00 0.02 0.02) = 0.000% T QB LYS+ 65 - HD2 LYS+ 111 18.25 +/- 0.64 0.000% * 0.1982% (0.26 10.00 0.02 0.02) = 0.000% HB3 PRO 52 - HD2 LYS+ 111 9.86 +/- 1.25 0.009% * 0.0031% (0.04 1.00 0.02 0.02) = 0.000% T HG LEU 123 - QD LYS+ 102 18.17 +/- 1.20 0.000% * 0.1193% (0.15 10.00 0.02 0.02) = 0.000% T HB VAL 41 - QD LYS+ 65 17.80 +/- 0.82 0.000% * 0.0952% (0.12 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 65 14.11 +/- 0.91 0.001% * 0.0189% (0.24 1.00 0.02 0.02) = 0.000% T QB LYS+ 102 - HD2 LYS+ 111 20.94 +/- 0.74 0.000% * 0.2022% (0.26 10.00 0.02 0.02) = 0.000% T QB LYS+ 102 - QD LYS+ 65 21.12 +/- 0.76 0.000% * 0.1955% (0.25 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - QD LYS+ 102 17.75 +/- 0.88 0.000% * 0.0531% (0.69 1.00 0.02 0.02) = 0.000% T HG LEU 123 - HD2 LYS+ 111 18.21 +/- 1.01 0.000% * 0.0312% (0.04 10.00 0.02 0.02) = 0.000% T HB VAL 41 - HD2 LYS+ 111 22.54 +/- 0.53 0.000% * 0.0984% (0.13 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - HD2 LYS+ 111 17.28 +/- 0.74 0.000% * 0.0139% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QD LYS+ 102 24.21 +/- 1.06 0.000% * 0.0376% (0.49 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HD2 LYS+ 111 23.76 +/- 0.39 0.000% * 0.0195% (0.25 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 LYS+ 111 20.17 +/- 0.58 0.000% * 0.0069% (0.09 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QD LYS+ 65 18.33 +/- 1.27 0.000% * 0.0030% (0.04 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD LYS+ 65 21.46 +/- 0.63 0.000% * 0.0067% (0.09 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QD LYS+ 102 24.70 +/- 1.77 0.000% * 0.0119% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HD2 LYS+ 111 26.08 +/- 1.14 0.000% * 0.0098% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 1240 (1.45, 1.68, 29.29 ppm): 39 chemical-shift based assignments, quality = 1.0, support = 4.42, residual support = 159.8: * O T HG2 LYS+ 102 - QD LYS+ 102 2.23 +/- 0.11 95.156% * 98.4875% (1.00 10.00 4.42 159.83) = 99.999% kept QB ALA 61 - QD LYS+ 65 4.18 +/- 0.67 3.882% * 0.0131% (0.13 1.00 0.02 0.02) = 0.001% QG LYS+ 66 - QD LYS+ 65 5.33 +/- 0.34 0.598% * 0.0216% (0.22 1.00 0.02 26.70) = 0.000% QB ALA 110 - HD2 LYS+ 111 6.52 +/- 0.28 0.156% * 0.0079% (0.08 1.00 0.02 9.12) = 0.000% HB3 LEU 115 - HD2 LYS+ 111 8.69 +/- 0.40 0.029% * 0.0206% (0.21 1.00 0.02 0.02) = 0.000% HG LEU 40 - QD LYS+ 102 11.22 +/- 0.92 0.007% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QD LYS+ 65 9.04 +/- 1.00 0.033% * 0.0171% (0.17 1.00 0.02 0.02) = 0.000% HG LEU 115 - HD2 LYS+ 111 8.01 +/- 1.27 0.082% * 0.0064% (0.07 1.00 0.02 0.02) = 0.000% HG LEU 67 - QD LYS+ 65 9.38 +/- 1.25 0.026% * 0.0171% (0.17 1.00 0.02 0.02) = 0.000% HG LEU 73 - QD LYS+ 102 15.94 +/- 0.71 0.001% * 0.0965% (0.98 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QD LYS+ 65 13.00 +/- 0.71 0.003% * 0.0199% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 73 - QD LYS+ 65 13.74 +/- 1.19 0.002% * 0.0244% (0.25 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD LYS+ 65 11.99 +/- 1.62 0.006% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HG LEU 67 - QD LYS+ 102 18.31 +/- 2.46 0.000% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QD LYS+ 102 18.23 +/- 2.51 0.000% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% QB ALA 120 - QD LYS+ 102 14.98 +/- 0.97 0.001% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 120 - QD LYS+ 65 12.22 +/- 0.83 0.004% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HG LEU 40 - QD LYS+ 65 14.77 +/- 0.93 0.001% * 0.0199% (0.20 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QD LYS+ 102 18.68 +/- 1.29 0.000% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 120 - HD2 LYS+ 111 12.45 +/- 0.39 0.004% * 0.0064% (0.07 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - QD LYS+ 102 19.12 +/- 0.76 0.000% * 0.0854% (0.87 1.00 0.02 0.02) = 0.000% HG LEU 115 - QD LYS+ 65 13.18 +/- 1.17 0.003% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 102 - HD2 LYS+ 111 24.64 +/- 1.77 0.000% * 0.2575% (0.26 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 102 - QD LYS+ 65 24.37 +/- 1.27 0.000% * 0.2489% (0.25 10.00 0.02 0.02) = 0.000% QB ALA 61 - HD2 LYS+ 111 15.12 +/- 0.53 0.001% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HD2 LYS+ 111 16.67 +/- 0.63 0.001% * 0.0223% (0.23 1.00 0.02 0.02) = 0.000% QB ALA 110 - QD LYS+ 65 14.04 +/- 0.85 0.002% * 0.0077% (0.08 1.00 0.02 0.02) = 0.000% QB ALA 61 - QD LYS+ 102 19.97 +/- 0.73 0.000% * 0.0518% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 110 - QD LYS+ 102 18.79 +/- 1.23 0.000% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% HG LEU 80 - QD LYS+ 102 20.27 +/- 1.25 0.000% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% HG LEU 115 - QD LYS+ 102 20.27 +/- 1.39 0.000% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD LYS+ 102 21.35 +/- 0.72 0.000% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 40 - HD2 LYS+ 111 21.07 +/- 0.35 0.000% * 0.0206% (0.21 1.00 0.02 0.02) = 0.000% HG LEU 67 - HD2 LYS+ 111 22.21 +/- 2.54 0.000% * 0.0177% (0.18 1.00 0.02 0.02) = 0.000% HG LEU 73 - HD2 LYS+ 111 22.83 +/- 0.52 0.000% * 0.0252% (0.26 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HD2 LYS+ 111 22.54 +/- 1.79 0.000% * 0.0177% (0.18 1.00 0.02 0.02) = 0.000% HG LEU 80 - QD LYS+ 65 20.33 +/- 1.41 0.000% * 0.0085% (0.09 1.00 0.02 0.02) = 0.000% HG LEU 80 - HD2 LYS+ 111 25.09 +/- 1.11 0.000% * 0.0088% (0.09 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HD2 LYS+ 111 27.05 +/- 0.48 0.000% * 0.0064% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.02 A, kept. Peak 1241 (1.38, 1.68, 29.29 ppm): 42 chemical-shift based assignments, quality = 0.824, support = 4.07, residual support = 159.8: * O T HG3 LYS+ 102 - QD LYS+ 102 2.47 +/- 0.11 44.445% * 76.0877% (1.00 10.00 4.00 159.83) = 76.552% kept O T HG3 LYS+ 65 - QD LYS+ 65 2.38 +/- 0.16 54.947% * 18.8507% (0.25 10.00 4.28 159.85) = 23.447% kept T HG3 LYS+ 106 - QD LYS+ 102 9.65 +/- 1.39 0.025% * 0.7198% (0.95 10.00 0.02 0.02) = 0.000% QB LEU 98 - QD LYS+ 102 6.15 +/- 0.71 0.239% * 0.0260% (0.34 1.00 0.02 0.99) = 0.000% HB2 LYS+ 112 - HD2 LYS+ 111 5.75 +/- 0.27 0.288% * 0.0197% (0.26 1.00 0.02 26.58) = 0.000% T HB3 PRO 93 - HD2 LYS+ 111 10.98 +/- 0.81 0.006% * 0.0818% (0.11 10.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 102 8.84 +/- 0.82 0.024% * 0.0212% (0.28 1.00 0.02 0.99) = 0.000% T HG3 LYS+ 33 - QD LYS+ 102 16.52 +/- 0.87 0.001% * 0.7198% (0.95 10.00 0.02 0.02) = 0.000% T HB3 LEU 73 - QD LYS+ 102 18.05 +/- 0.68 0.000% * 0.7592% (1.00 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HD2 LYS+ 111 14.32 +/- 0.56 0.001% * 0.1882% (0.25 10.00 0.02 0.02) = 0.000% HB VAL 42 - QD LYS+ 102 13.73 +/- 0.74 0.002% * 0.0746% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD LYS+ 65 12.71 +/- 1.93 0.007% * 0.0117% (0.15 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QD LYS+ 65 17.85 +/- 1.56 0.000% * 0.1819% (0.24 10.00 0.02 0.02) = 0.000% HB VAL 42 - QD LYS+ 65 12.59 +/- 0.78 0.003% * 0.0189% (0.25 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QD LYS+ 102 24.32 +/- 1.07 0.000% * 0.7458% (0.98 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QD LYS+ 65 19.73 +/- 0.70 0.000% * 0.1819% (0.24 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - QD LYS+ 65 13.99 +/- 1.38 0.002% * 0.0192% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 102 14.19 +/- 1.55 0.002% * 0.0151% (0.20 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HD2 LYS+ 111 21.44 +/- 1.17 0.000% * 0.1950% (0.26 10.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD LYS+ 65 16.00 +/- 1.09 0.001% * 0.0191% (0.25 1.00 0.02 0.02) = 0.000% T HB3 LEU 73 - HD2 LYS+ 111 23.51 +/- 0.41 0.000% * 0.1985% (0.26 10.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 102 17.41 +/- 1.15 0.000% * 0.0286% (0.38 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HD2 LYS+ 111 24.61 +/- 1.40 0.000% * 0.1989% (0.26 10.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD LYS+ 65 12.68 +/- 1.30 0.003% * 0.0030% (0.04 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QD LYS+ 65 24.89 +/- 1.08 0.000% * 0.1923% (0.25 10.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 65 13.32 +/- 1.07 0.002% * 0.0038% (0.05 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 65 15.55 +/- 0.90 0.001% * 0.0079% (0.10 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 102 20.63 +/- 1.34 0.000% * 0.0313% (0.41 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD LYS+ 102 23.92 +/- 1.23 0.000% * 0.0754% (0.99 1.00 0.02 0.02) = 0.000% HB VAL 42 - HD2 LYS+ 111 19.70 +/- 0.33 0.000% * 0.0195% (0.26 1.00 0.02 0.02) = 0.000% QB LEU 98 - QD LYS+ 65 17.30 +/- 0.73 0.000% * 0.0066% (0.09 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HD2 LYS+ 111 30.00 +/- 0.51 0.000% * 0.1882% (0.25 10.00 0.02 0.02) = 0.000% QB ALA 12 - QD LYS+ 102 24.46 +/- 1.62 0.000% * 0.0461% (0.61 1.00 0.02 0.02) = 0.000% QB ALA 84 - HD2 LYS+ 111 17.98 +/- 0.75 0.000% * 0.0075% (0.10 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 65 18.13 +/- 0.91 0.000% * 0.0053% (0.07 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 65 19.44 +/- 0.71 0.000% * 0.0072% (0.09 1.00 0.02 0.02) = 0.000% QB LEU 98 - HD2 LYS+ 111 19.48 +/- 0.35 0.000% * 0.0068% (0.09 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD LYS+ 102 21.50 +/- 0.97 0.000% * 0.0117% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 98 - HD2 LYS+ 111 20.20 +/- 0.49 0.000% * 0.0055% (0.07 1.00 0.02 0.02) = 0.000% QB ALA 124 - HD2 LYS+ 111 19.58 +/- 0.59 0.000% * 0.0039% (0.05 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HD2 LYS+ 111 21.65 +/- 0.70 0.000% * 0.0031% (0.04 1.00 0.02 0.02) = 0.000% QB ALA 12 - HD2 LYS+ 111 30.86 +/- 1.53 0.000% * 0.0121% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1242 (1.68, 1.68, 29.29 ppm): 3 diagonal assignments: * QD LYS+ 102 - QD LYS+ 102 (1.00) kept HD2 LYS+ 111 - HD2 LYS+ 111 (0.18) kept QD LYS+ 65 - QD LYS+ 65 (0.14) kept Peak 1243 (3.02, 1.68, 29.29 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 159.8: * O T QE LYS+ 102 - QD LYS+ 102 2.12 +/- 0.01 99.976% * 97.1326% (1.00 10.00 4.00 159.83) = 100.000% kept T QE LYS+ 99 - QD LYS+ 102 9.41 +/- 1.14 0.018% * 0.6672% (0.69 10.00 0.02 1.23) = 0.000% T QE LYS+ 38 - QD LYS+ 102 12.19 +/- 1.67 0.005% * 0.8966% (0.92 10.00 0.02 0.02) = 0.000% T QE LYS+ 99 - QD LYS+ 65 15.23 +/- 0.84 0.001% * 0.1686% (0.17 10.00 0.02 0.02) = 0.000% T QE LYS+ 38 - QD LYS+ 65 21.21 +/- 1.27 0.000% * 0.2266% (0.23 10.00 0.02 0.02) = 0.000% T QE LYS+ 102 - HD2 LYS+ 111 22.06 +/- 1.15 0.000% * 0.2539% (0.26 10.00 0.02 0.02) = 0.000% T QE LYS+ 99 - HD2 LYS+ 111 20.98 +/- 0.96 0.000% * 0.1744% (0.18 10.00 0.02 0.02) = 0.000% T QE LYS+ 102 - QD LYS+ 65 23.13 +/- 0.61 0.000% * 0.2455% (0.25 10.00 0.02 0.02) = 0.000% T QE LYS+ 38 - HD2 LYS+ 111 30.48 +/- 0.68 0.000% * 0.2344% (0.24 10.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 1244 (4.60, 3.02, 42.50 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 5.05, residual support = 159.8: * T HA LYS+ 102 - QE LYS+ 102 3.16 +/- 0.21 99.794% * 98.6090% (1.00 10.00 5.05 159.83) = 99.999% kept T HA LYS+ 102 - QE LYS+ 99 9.34 +/- 0.41 0.159% * 0.6725% (0.68 10.00 0.02 1.23) = 0.001% T HA LYS+ 102 - QE LYS+ 38 12.85 +/- 1.26 0.032% * 0.2257% (0.23 10.00 0.02 0.02) = 0.000% HA CYS 21 - QE LYS+ 99 18.72 +/- 0.54 0.003% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - QE LYS+ 102 19.97 +/- 1.18 0.002% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% HA CYS 21 - QE LYS+ 102 21.53 +/- 0.92 0.001% * 0.0824% (0.84 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - QE LYS+ 99 20.47 +/- 0.70 0.001% * 0.0327% (0.33 1.00 0.02 0.02) = 0.000% HA ALA 20 - QE LYS+ 99 18.16 +/- 0.59 0.003% * 0.0133% (0.13 1.00 0.02 0.02) = 0.000% HA CYS 21 - QE LYS+ 38 20.51 +/- 0.35 0.001% * 0.0189% (0.19 1.00 0.02 0.02) = 0.000% HA ALA 20 - QE LYS+ 102 22.13 +/- 0.60 0.001% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HA CYS 50 - QE LYS+ 102 26.14 +/- 0.96 0.000% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HA CYS 50 - QE LYS+ 99 24.79 +/- 1.14 0.000% * 0.0301% (0.31 1.00 0.02 0.02) = 0.000% HA TRP 49 - QE LYS+ 102 29.32 +/- 1.04 0.000% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HA TRP 49 - QE LYS+ 99 28.00 +/- 0.58 0.000% * 0.0435% (0.44 1.00 0.02 0.02) = 0.000% HA ALA 20 - QE LYS+ 38 21.72 +/- 0.43 0.001% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - QE LYS+ 38 28.87 +/- 0.71 0.000% * 0.0110% (0.11 1.00 0.02 0.02) = 0.000% HA CYS 50 - QE LYS+ 38 31.69 +/- 1.28 0.000% * 0.0101% (0.10 1.00 0.02 0.02) = 0.000% HA TRP 49 - QE LYS+ 38 34.23 +/- 0.52 0.000% * 0.0146% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.22 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 = 159.8: * T QB LYS+ 102 - QE LYS+ 102 2.69 +/- 0.46 97.688% * 97.3354% (1.00 10.00 4.75 159.83) = 99.995% kept T QB LYS+ 102 - QE LYS+ 99 7.68 +/- 1.26 0.484% * 0.6638% (0.68 10.00 0.02 1.23) = 0.003% T HB VAL 41 - QE LYS+ 99 7.67 +/- 0.57 0.230% * 0.3231% (0.33 10.00 0.02 0.02) = 0.001% T HB VAL 41 - QE LYS+ 102 9.73 +/- 0.50 0.077% * 0.4738% (0.49 10.00 0.02 0.02) = 0.000% HG12 ILE 103 - QE LYS+ 102 6.11 +/- 0.49 1.088% * 0.0332% (0.34 1.00 0.02 22.60) = 0.000% HB2 LEU 71 - QE LYS+ 99 8.35 +/- 0.59 0.146% * 0.0641% (0.66 1.00 0.02 0.02) = 0.000% T QB LYS+ 102 - QE LYS+ 38 11.44 +/- 1.69 0.036% * 0.2228% (0.23 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - QE LYS+ 99 9.97 +/- 0.61 0.063% * 0.0456% (0.47 1.00 0.02 0.02) = 0.000% T HB VAL 41 - QE LYS+ 38 11.78 +/- 0.72 0.020% * 0.1085% (0.11 10.00 0.02 0.02) = 0.000% HG12 ILE 103 - QE LYS+ 99 10.24 +/- 0.37 0.047% * 0.0226% (0.23 1.00 0.02 0.02) = 0.000% HG LEU 123 - QE LYS+ 99 9.94 +/- 0.98 0.073% * 0.0102% (0.11 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - QE LYS+ 102 14.27 +/- 0.71 0.008% * 0.0939% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - QE LYS+ 99 13.54 +/- 0.62 0.009% * 0.0651% (0.67 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - QE LYS+ 38 12.16 +/- 0.37 0.016% * 0.0215% (0.22 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QE LYS+ 102 18.31 +/- 0.63 0.001% * 0.0669% (0.69 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QE LYS+ 99 16.65 +/- 1.12 0.002% * 0.0323% (0.33 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - QE LYS+ 102 21.40 +/- 0.46 0.001% * 0.0954% (0.98 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 99 20.63 +/- 0.53 0.001% * 0.0613% (0.63 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 102 21.94 +/- 0.89 0.000% * 0.0899% (0.92 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QE LYS+ 38 15.19 +/- 1.05 0.005% * 0.0076% (0.08 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QE LYS+ 38 17.51 +/- 0.81 0.002% * 0.0153% (0.16 1.00 0.02 0.02) = 0.000% HG LEU 123 - QE LYS+ 102 18.88 +/- 0.98 0.001% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - QE LYS+ 38 20.12 +/- 0.78 0.001% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QE LYS+ 102 24.59 +/- 0.78 0.000% * 0.0474% (0.49 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QE LYS+ 38 20.72 +/- 1.68 0.001% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 99 23.34 +/- 1.27 0.000% * 0.0102% (0.11 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 102 24.73 +/- 1.36 0.000% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 123 - QE LYS+ 38 19.63 +/- 1.05 0.001% * 0.0034% (0.04 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 38 28.47 +/- 0.67 0.000% * 0.0206% (0.21 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 38 31.43 +/- 1.04 0.000% * 0.0034% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.05 A, kept. Peak 1246 (1.45, 3.02, 42.50 ppm): 39 chemical-shift based assignments, quality = 0.993, support = 4.38, residual support = 157.6: * O T HG2 LYS+ 102 - QE LYS+ 102 3.10 +/- 0.35 75.704% * 93.2224% (1.00 10.00 4.42 159.83) = 98.455% kept HG LEU 40 - QE LYS+ 99 4.01 +/- 0.64 23.141% * 4.7775% (0.55 1.00 1.88 13.15) = 1.542% kept T HG2 LYS+ 102 - QE LYS+ 99 9.29 +/- 1.31 0.180% * 0.6358% (0.68 10.00 0.02 1.23) = 0.002% HB3 LEU 67 - QE LYS+ 99 9.01 +/- 2.40 0.353% * 0.0437% (0.47 1.00 0.02 0.02) = 0.000% HG LEU 67 - QE LYS+ 99 9.28 +/- 2.62 0.314% * 0.0437% (0.47 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 102 - QE LYS+ 38 12.46 +/- 2.02 0.042% * 0.2134% (0.23 10.00 0.02 0.02) = 0.000% HG LEU 40 - QE LYS+ 102 11.77 +/- 0.82 0.029% * 0.0746% (0.80 1.00 0.02 0.02) = 0.000% HG LEU 73 - QE LYS+ 99 11.88 +/- 0.56 0.028% * 0.0623% (0.67 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - QE LYS+ 99 11.62 +/- 0.67 0.031% * 0.0551% (0.59 1.00 0.02 0.02) = 0.000% QB ALA 120 - QE LYS+ 99 9.94 +/- 0.82 0.082% * 0.0159% (0.17 1.00 0.02 0.02) = 0.000% HG LEU 40 - QE LYS+ 38 12.22 +/- 0.60 0.023% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% HG LEU 73 - QE LYS+ 102 16.14 +/- 0.72 0.004% * 0.0914% (0.98 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QE LYS+ 99 15.08 +/- 0.73 0.006% * 0.0509% (0.55 1.00 0.02 0.02) = 0.000% QB ALA 61 - QE LYS+ 99 14.48 +/- 0.64 0.008% * 0.0334% (0.36 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QE LYS+ 102 18.77 +/- 2.34 0.002% * 0.0640% (0.69 1.00 0.02 0.02) = 0.000% QB ALA 120 - QE LYS+ 102 15.53 +/- 0.91 0.006% * 0.0232% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 67 - QE LYS+ 102 18.85 +/- 2.31 0.002% * 0.0640% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QE LYS+ 102 19.03 +/- 0.76 0.002% * 0.0746% (0.80 1.00 0.02 0.02) = 0.000% HG LEU 73 - QE LYS+ 38 15.53 +/- 0.39 0.005% * 0.0209% (0.22 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - QE LYS+ 102 19.66 +/- 0.54 0.001% * 0.0809% (0.87 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QE LYS+ 99 15.56 +/- 0.61 0.005% * 0.0159% (0.17 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QE LYS+ 38 15.93 +/- 1.42 0.006% * 0.0147% (0.16 1.00 0.02 0.02) = 0.000% HG LEU 115 - QE LYS+ 99 16.28 +/- 0.83 0.004% * 0.0159% (0.17 1.00 0.02 0.02) = 0.000% HG LEU 67 - QE LYS+ 38 16.44 +/- 1.09 0.004% * 0.0147% (0.16 1.00 0.02 0.02) = 0.000% QB ALA 61 - QE LYS+ 102 20.29 +/- 0.37 0.001% * 0.0490% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 110 - QE LYS+ 99 17.47 +/- 0.49 0.003% * 0.0196% (0.21 1.00 0.02 0.02) = 0.000% QB ALA 110 - QE LYS+ 102 18.89 +/- 0.87 0.002% * 0.0288% (0.31 1.00 0.02 0.02) = 0.000% HG LEU 80 - QE LYS+ 102 20.07 +/- 1.54 0.001% * 0.0318% (0.34 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - QE LYS+ 38 19.23 +/- 0.83 0.002% * 0.0185% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 80 - QE LYS+ 99 20.20 +/- 0.89 0.001% * 0.0217% (0.23 1.00 0.02 0.02) = 0.000% HG LEU 115 - QE LYS+ 102 20.63 +/- 0.83 0.001% * 0.0232% (0.25 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QE LYS+ 102 21.59 +/- 1.06 0.001% * 0.0232% (0.25 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QE LYS+ 38 17.81 +/- 1.01 0.002% * 0.0053% (0.06 1.00 0.02 0.02) = 0.000% QB ALA 61 - QE LYS+ 38 20.55 +/- 0.77 0.001% * 0.0112% (0.12 1.00 0.02 0.02) = 0.000% QB ALA 120 - QE LYS+ 38 18.48 +/- 0.74 0.002% * 0.0053% (0.06 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QE LYS+ 38 24.40 +/- 0.67 0.000% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% HG LEU 80 - QE LYS+ 38 22.52 +/- 0.88 0.001% * 0.0073% (0.08 1.00 0.02 0.02) = 0.000% QB ALA 110 - QE LYS+ 38 24.49 +/- 0.59 0.000% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% HG LEU 115 - QE LYS+ 38 25.87 +/- 1.03 0.000% * 0.0053% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.11 A, kept. Peak 1247 (1.38, 3.02, 42.50 ppm): 42 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 159.8: * O T HG3 LYS+ 102 - QE LYS+ 102 2.25 +/- 0.27 99.089% * 93.0940% (1.00 10.00 4.00 159.83) = 99.999% kept T HG3 LYS+ 106 - QE LYS+ 102 9.80 +/- 0.97 0.019% * 0.8806% (0.95 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QE LYS+ 99 9.93 +/- 1.34 0.020% * 0.6349% (0.68 10.00 0.02 1.23) = 0.000% QB LEU 98 - QE LYS+ 102 6.39 +/- 0.27 0.284% * 0.0318% (0.34 1.00 0.02 0.99) = 0.000% T HG3 LYS+ 106 - QE LYS+ 99 11.52 +/- 0.55 0.008% * 0.6006% (0.65 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QE LYS+ 99 12.16 +/- 1.52 0.007% * 0.6006% (0.65 10.00 0.02 0.02) = 0.000% QB LEU 98 - QE LYS+ 99 6.81 +/- 0.22 0.169% * 0.0217% (0.23 1.00 0.02 15.71) = 0.000% HB VAL 42 - QE LYS+ 99 8.34 +/- 0.52 0.054% * 0.0622% (0.67 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QE LYS+ 38 10.62 +/- 1.19 0.014% * 0.2016% (0.22 10.00 0.02 0.02) = 0.000% QB ALA 124 - QE LYS+ 99 6.93 +/- 1.06 0.203% * 0.0126% (0.13 1.00 0.02 0.02) = 0.000% HG LEU 98 - QE LYS+ 102 9.06 +/- 0.56 0.055% * 0.0259% (0.28 1.00 0.02 0.99) = 0.000% T HG3 LYS+ 102 - QE LYS+ 38 13.00 +/- 2.21 0.006% * 0.2131% (0.23 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QE LYS+ 102 16.72 +/- 1.21 0.001% * 0.8806% (0.95 10.00 0.02 0.02) = 0.000% HG LEU 98 - QE LYS+ 99 8.51 +/- 0.36 0.041% * 0.0177% (0.19 1.00 0.02 15.71) = 0.000% T HG3 LYS+ 65 - QE LYS+ 99 16.14 +/- 0.98 0.001% * 0.6223% (0.67 10.00 0.02 0.02) = 0.000% HB VAL 42 - QE LYS+ 102 14.12 +/- 0.38 0.002% * 0.0913% (0.98 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QE LYS+ 99 14.41 +/- 0.48 0.002% * 0.0633% (0.68 1.00 0.02 0.02) = 0.000% QB LEU 98 - QE LYS+ 38 10.91 +/- 0.72 0.011% * 0.0073% (0.08 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QE LYS+ 102 24.82 +/- 0.71 0.000% * 0.9125% (0.98 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QE LYS+ 38 19.20 +/- 0.79 0.000% * 0.2016% (0.22 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - QE LYS+ 102 18.16 +/- 0.81 0.001% * 0.0929% (1.00 1.00 0.02 0.02) = 0.000% HB VAL 42 - QE LYS+ 38 14.89 +/- 0.52 0.002% * 0.0209% (0.22 1.00 0.02 0.02) = 0.000% QB ALA 124 - QE LYS+ 102 14.89 +/- 1.45 0.002% * 0.0184% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 12 - QE LYS+ 99 17.70 +/- 1.67 0.001% * 0.0385% (0.41 1.00 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 102 17.13 +/- 0.91 0.001% * 0.0349% (0.38 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QE LYS+ 38 23.01 +/- 1.21 0.000% * 0.2089% (0.22 10.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE LYS+ 99 20.77 +/- 0.86 0.000% * 0.0629% (0.68 1.00 0.02 0.02) = 0.000% HG LEU 98 - QE LYS+ 38 13.88 +/- 0.77 0.002% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QE LYS+ 38 17.62 +/- 0.42 0.001% * 0.0213% (0.23 1.00 0.02 0.02) = 0.000% QB ALA 12 - QE LYS+ 38 17.54 +/- 2.49 0.001% * 0.0129% (0.14 1.00 0.02 0.02) = 0.000% QB ALA 124 - QE LYS+ 38 13.99 +/- 1.26 0.002% * 0.0042% (0.05 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QE LYS+ 99 18.94 +/- 0.50 0.000% * 0.0261% (0.28 1.00 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 99 19.04 +/- 0.50 0.000% * 0.0238% (0.26 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QE LYS+ 102 20.72 +/- 0.82 0.000% * 0.0383% (0.41 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE LYS+ 102 24.22 +/- 0.93 0.000% * 0.0923% (0.99 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QE LYS+ 99 17.74 +/- 0.62 0.001% * 0.0098% (0.11 1.00 0.02 0.02) = 0.000% QB ALA 12 - QE LYS+ 102 24.88 +/- 1.70 0.000% * 0.0565% (0.61 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QE LYS+ 102 21.60 +/- 0.46 0.000% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 38 22.31 +/- 0.68 0.000% * 0.0080% (0.09 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QE LYS+ 38 22.24 +/- 0.44 0.000% * 0.0033% (0.04 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE LYS+ 38 30.41 +/- 0.72 0.000% * 0.0211% (0.23 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QE LYS+ 38 26.62 +/- 0.68 0.000% * 0.0088% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.03 A, kept. Peak 1248 (1.68, 3.02, 42.50 ppm): 36 chemical-shift based assignments, quality = 0.86, support = 4.04, residual support = 163.4: * O T QD LYS+ 102 - QE LYS+ 102 2.12 +/- 0.01 32.255% * 80.9241% (1.00 10.00 4.00 159.83) = 83.443% kept O T QD LYS+ 99 - QE LYS+ 99 2.09 +/- 0.03 34.697% * 12.2869% (0.15 10.00 4.36 174.51) = 13.629% kept O QD LYS+ 38 - QE LYS+ 38 2.11 +/- 0.02 32.990% * 2.7766% (0.18 1.00 3.74 212.83) = 2.928% kept T QD LYS+ 102 - QE LYS+ 99 9.41 +/- 1.14 0.006% * 0.5519% (0.68 10.00 0.02 1.23) = 0.000% T QD LYS+ 106 - QE LYS+ 102 9.22 +/- 1.45 0.009% * 0.2018% (0.25 10.00 0.02 0.02) = 0.000% T QD LYS+ 99 - QE LYS+ 102 8.79 +/- 1.12 0.009% * 0.1802% (0.22 10.00 0.02 1.23) = 0.000% QD LYS+ 38 - QE LYS+ 99 7.95 +/- 0.86 0.014% * 0.0442% (0.55 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - QE LYS+ 38 12.19 +/- 1.67 0.001% * 0.1852% (0.23 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 99 9.55 +/- 0.88 0.005% * 0.0509% (0.63 1.00 0.02 0.02) = 0.000% T QD LYS+ 99 - QE LYS+ 38 9.43 +/- 0.89 0.005% * 0.0412% (0.05 10.00 0.02 0.02) = 0.000% T QD LYS+ 106 - QE LYS+ 99 11.72 +/- 0.60 0.001% * 0.1376% (0.17 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 99 9.36 +/- 0.93 0.005% * 0.0290% (0.36 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - QE LYS+ 102 12.01 +/- 1.77 0.001% * 0.0648% (0.80 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 99 15.23 +/- 0.84 0.000% * 0.3125% (0.39 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 102 14.28 +/- 0.93 0.000% * 0.0426% (0.53 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QE LYS+ 102 22.06 +/- 1.15 0.000% * 0.5559% (0.69 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QE LYS+ 99 20.98 +/- 0.96 0.000% * 0.3791% (0.47 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 99 13.76 +/- 0.58 0.000% * 0.0227% (0.28 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 102 23.13 +/- 0.61 0.000% * 0.4582% (0.57 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 102 18.24 +/- 1.17 0.000% * 0.0747% (0.92 1.00 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 102 18.37 +/- 1.34 0.000% * 0.0524% (0.65 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 102 17.03 +/- 0.70 0.000% * 0.0333% (0.41 1.00 0.02 0.02) = 0.000% T QD LYS+ 106 - QE LYS+ 38 18.34 +/- 1.05 0.000% * 0.0462% (0.06 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 38 21.21 +/- 1.27 0.000% * 0.1049% (0.13 10.00 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 99 19.78 +/- 0.64 0.000% * 0.0357% (0.44 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 99 21.42 +/- 0.50 0.000% * 0.0522% (0.65 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 102 22.96 +/- 0.85 0.000% * 0.0766% (0.95 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QE LYS+ 102 21.43 +/- 1.11 0.000% * 0.0458% (0.57 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 38 19.36 +/- 0.97 0.000% * 0.0171% (0.21 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QE LYS+ 99 22.05 +/- 0.77 0.000% * 0.0312% (0.39 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 38 17.51 +/- 0.55 0.000% * 0.0076% (0.09 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 38 19.57 +/- 0.84 0.000% * 0.0097% (0.12 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QE LYS+ 38 30.48 +/- 0.68 0.000% * 0.1272% (0.16 10.00 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 38 22.64 +/- 0.75 0.000% * 0.0120% (0.15 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 38 29.00 +/- 0.66 0.000% * 0.0175% (0.22 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QE LYS+ 38 29.22 +/- 0.90 0.000% * 0.0105% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 2.48 A violated in 0 structures by 0.00 A, kept. Peak 1249 (3.02, 3.02, 42.50 ppm): 3 diagonal assignments: * QE LYS+ 102 - QE LYS+ 102 (1.00) kept QE LYS+ 99 - QE LYS+ 99 (0.47) kept QE LYS+ 38 - QE LYS+ 38 (0.21) kept Peak 1250 (4.28, 4.28, 62.30 ppm): 2 diagonal assignments: * HA ILE 103 - HA ILE 103 (1.00) kept HA THR 39 - HA THR 39 (0.24) kept Peak 1251 (1.86, 4.28, 62.30 ppm): 26 chemical-shift based assignments, quality = 0.701, support = 5.78, residual support = 138.4: * O T HB ILE 103 - HA ILE 103 2.96 +/- 0.02 24.646% * 82.5223% (1.00 10.00 5.66 138.42) = 62.772% kept O T HG12 ILE 103 - HA ILE 103 2.45 +/- 0.20 73.856% * 16.3310% (0.20 10.00 5.98 138.42) = 37.226% kept QB LYS+ 106 - HA ILE 103 6.49 +/- 0.45 0.247% * 0.0661% (0.80 1.00 0.02 0.02) = 0.001% HB3 ASP- 105 - HA ILE 103 7.08 +/- 0.21 0.133% * 0.0818% (0.99 1.00 0.02 3.72) = 0.000% HB3 LYS+ 38 - HA THR 39 5.06 +/- 0.08 1.003% * 0.0068% (0.08 1.00 0.02 23.22) = 0.000% QB LYS+ 33 - HA THR 39 7.81 +/- 0.65 0.082% * 0.0258% (0.31 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA THR 39 10.45 +/- 0.93 0.016% * 0.0272% (0.33 1.00 0.02 0.02) = 0.000% T HB ILE 103 - HA THR 39 15.20 +/- 0.42 0.001% * 0.2726% (0.33 10.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA ILE 103 14.12 +/- 0.55 0.002% * 0.0781% (0.95 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA ILE 103 17.94 +/- 2.38 0.001% * 0.0823% (1.00 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA ILE 103 13.20 +/- 0.49 0.003% * 0.0206% (0.25 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA THR 39 14.57 +/- 0.46 0.002% * 0.0270% (0.33 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA ILE 103 16.05 +/- 0.57 0.001% * 0.0339% (0.41 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA THR 39 15.78 +/- 0.43 0.001% * 0.0218% (0.26 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA THR 39 14.68 +/- 1.08 0.002% * 0.0112% (0.14 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA ILE 103 20.57 +/- 0.52 0.000% * 0.0689% (0.84 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA THR 39 13.66 +/- 0.46 0.002% * 0.0054% (0.07 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA ILE 103 18.62 +/- 0.62 0.000% * 0.0310% (0.38 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA ILE 103 21.77 +/- 0.88 0.000% * 0.0740% (0.90 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HA ILE 103 21.78 +/- 1.02 0.000% * 0.0339% (0.41 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA ILE 103 25.60 +/- 0.84 0.000% * 0.0823% (1.00 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA THR 39 25.10 +/- 0.26 0.000% * 0.0228% (0.28 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA THR 39 23.58 +/- 0.55 0.000% * 0.0102% (0.12 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA THR 39 28.67 +/- 1.22 0.000% * 0.0272% (0.33 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA THR 39 29.68 +/- 0.73 0.000% * 0.0245% (0.30 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HA THR 39 28.04 +/- 1.10 0.000% * 0.0112% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 1252 (0.98, 4.28, 62.30 ppm): 16 chemical-shift based assignments, quality = 0.965, support = 5.34, residual support = 138.4: * O T QG2 ILE 103 - HA ILE 103 2.69 +/- 0.06 84.267% * 68.5552% (1.00 10.00 5.37 138.42) = 93.642% kept T QD1 ILE 103 - HA ILE 103 3.69 +/- 0.08 12.759% * 30.7355% (0.45 10.00 4.93 138.42) = 6.357% kept QD2 LEU 40 - HA ILE 103 5.73 +/- 0.30 0.955% * 0.0662% (0.97 1.00 0.02 0.02) = 0.001% QD2 LEU 40 - HA THR 39 5.60 +/- 0.27 1.092% * 0.0219% (0.32 1.00 0.02 24.06) = 0.000% QD2 LEU 71 - HA THR 39 6.02 +/- 0.46 0.739% * 0.0128% (0.19 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HA THR 39 8.61 +/- 1.39 0.136% * 0.0222% (0.32 1.00 0.02 0.02) = 0.000% T QG2 ILE 103 - HA THR 39 12.88 +/- 0.31 0.007% * 0.2265% (0.33 10.00 0.02 0.02) = 0.000% QD1 LEU 67 - HA ILE 103 12.34 +/- 2.08 0.015% * 0.0672% (0.98 1.00 0.02 0.02) = 0.000% T QD1 ILE 103 - HA THR 39 13.32 +/- 0.38 0.006% * 0.1015% (0.15 10.00 0.02 0.02) = 0.000% QD2 LEU 71 - HA ILE 103 12.32 +/- 0.38 0.009% * 0.0388% (0.57 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HA ILE 103 13.55 +/- 0.33 0.005% * 0.0191% (0.28 1.00 0.02 0.02) = 0.000% HB VAL 75 - HA ILE 103 14.95 +/- 0.65 0.003% * 0.0282% (0.41 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA ILE 103 18.89 +/- 0.40 0.001% * 0.0672% (0.98 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HA THR 39 14.09 +/- 0.76 0.004% * 0.0063% (0.09 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA THR 39 19.58 +/- 0.75 0.001% * 0.0222% (0.32 1.00 0.02 0.02) = 0.000% HB VAL 75 - HA THR 39 18.61 +/- 0.44 0.001% * 0.0093% (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 1253 (0.96, 4.28, 62.30 ppm): 14 chemical-shift based assignments, quality = 0.491, support = 5.21, residual support = 138.4: O T QG2 ILE 103 - HA ILE 103 2.69 +/- 0.06 84.270% * 21.1374% (0.25 10.00 5.37 138.42) = 64.079% kept * T QD1 ILE 103 - HA ILE 103 3.69 +/- 0.08 12.760% * 78.2519% (0.92 10.00 4.93 138.42) = 35.919% kept QD2 LEU 71 - HA THR 39 6.02 +/- 0.46 0.739% * 0.0234% (0.28 1.00 0.02 0.02) = 0.001% QD2 LEU 40 - HA ILE 103 5.73 +/- 0.30 0.955% * 0.0131% (0.15 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HA THR 39 5.60 +/- 0.27 1.092% * 0.0043% (0.05 1.00 0.02 24.06) = 0.000% T QD1 ILE 103 - HA THR 39 13.32 +/- 0.38 0.006% * 0.2585% (0.30 10.00 0.02 0.02) = 0.000% QD1 LEU 67 - HA THR 39 8.61 +/- 1.39 0.136% * 0.0049% (0.06 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HA ILE 103 12.32 +/- 0.38 0.009% * 0.0708% (0.84 1.00 0.02 0.02) = 0.000% T QG2 ILE 103 - HA THR 39 12.88 +/- 0.31 0.007% * 0.0698% (0.08 10.00 0.02 0.02) = 0.000% QG2 ILE 119 - HA ILE 103 13.55 +/- 0.33 0.005% * 0.0846% (1.00 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HA ILE 103 12.34 +/- 2.08 0.015% * 0.0148% (0.18 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HA THR 39 14.09 +/- 0.76 0.004% * 0.0279% (0.33 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA ILE 103 18.89 +/- 0.40 0.001% * 0.0289% (0.34 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA THR 39 19.58 +/- 0.75 0.001% * 0.0096% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 1254 (4.28, 1.86, 38.31 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.66, residual support = 138.4: * O T HA ILE 103 - HB ILE 103 2.96 +/- 0.02 99.970% * 98.6567% (1.00 10.00 5.66 138.42) = 100.000% kept T HA THR 39 - HB ILE 103 15.20 +/- 0.42 0.006% * 0.7164% (0.73 10.00 0.02 0.02) = 0.000% HA ASP- 44 - HB ILE 103 13.07 +/- 0.51 0.014% * 0.0933% (0.95 1.00 0.02 0.02) = 0.000% HA SER 85 - HB ILE 103 18.04 +/- 0.63 0.002% * 0.0967% (0.98 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB ILE 103 15.18 +/- 0.70 0.006% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HB THR 77 - HB ILE 103 19.94 +/- 0.72 0.001% * 0.0967% (0.98 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HB ILE 103 24.72 +/- 0.68 0.000% * 0.0790% (0.80 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB ILE 103 21.21 +/- 1.01 0.001% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB ILE 103 26.83 +/- 0.64 0.000% * 0.0598% (0.61 1.00 0.02 0.02) = 0.000% HA MET 11 - HB ILE 103 34.04 +/- 2.38 0.000% * 0.0911% (0.92 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HB ILE 103 27.22 +/- 1.56 0.000% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB ILE 103 31.73 +/- 2.14 0.000% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.54 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 = 0.853, support = 4.9, residual support = 138.4: * O T QG2 ILE 103 - HB ILE 103 2.12 +/- 0.01 55.343% * 68.8462% (1.00 10.00 4.97 138.42) = 73.443% kept O T QD1 ILE 103 - HB ILE 103 2.20 +/- 0.11 44.637% * 30.8659% (0.45 10.00 4.71 138.42) = 26.557% kept QD2 LEU 40 - HB ILE 103 8.17 +/- 0.30 0.017% * 0.0664% (0.97 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HB ILE 103 14.63 +/- 2.15 0.001% * 0.0675% (0.98 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HB ILE 103 14.50 +/- 0.44 0.001% * 0.0390% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 75 - HB ILE 103 15.92 +/- 0.72 0.000% * 0.0283% (0.41 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HB ILE 103 15.27 +/- 0.36 0.000% * 0.0191% (0.28 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB ILE 103 20.50 +/- 0.52 0.000% * 0.0675% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 2.63 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 = 0.754, support = 4.78, residual support = 138.4: * O T QD1 ILE 103 - HB ILE 103 2.20 +/- 0.11 44.638% * 78.5650% (0.92 10.00 4.71 138.42) = 74.912% kept O T QG2 ILE 103 - HB ILE 103 2.12 +/- 0.01 55.344% * 21.2220% (0.25 10.00 4.97 138.42) = 25.088% kept QD2 LEU 40 - HB ILE 103 8.17 +/- 0.30 0.017% * 0.0131% (0.15 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HB ILE 103 14.50 +/- 0.44 0.001% * 0.0711% (0.84 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HB ILE 103 15.27 +/- 0.36 0.000% * 0.0849% (1.00 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HB ILE 103 14.63 +/- 2.15 0.001% * 0.0149% (0.18 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB ILE 103 20.50 +/- 0.52 0.000% * 0.0290% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.63 A violated in 0 structures by 0.00 A, kept. Peak 1258 (4.28, 0.98, 18.17 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.37, residual support = 138.4: * O T HA ILE 103 - QG2 ILE 103 2.69 +/- 0.06 99.925% * 98.6567% (1.00 10.00 5.37 138.42) = 100.000% kept T HA THR 39 - QG2 ILE 103 12.88 +/- 0.31 0.008% * 0.7164% (0.73 10.00 0.02 0.02) = 0.000% HA ASP- 44 - QG2 ILE 103 9.70 +/- 0.52 0.049% * 0.0933% (0.95 1.00 0.02 0.02) = 0.000% HA SER 85 - QG2 ILE 103 14.91 +/- 0.55 0.004% * 0.0967% (0.98 1.00 0.02 0.02) = 0.000% HB THR 77 - QG2 ILE 103 15.87 +/- 0.59 0.002% * 0.0967% (0.98 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QG2 ILE 103 13.00 +/- 0.60 0.008% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HA ALA 57 - QG2 ILE 103 16.10 +/- 0.83 0.002% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QG2 ILE 103 20.20 +/- 0.58 0.001% * 0.0790% (0.80 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QG2 ILE 103 20.77 +/- 0.57 0.000% * 0.0598% (0.61 1.00 0.02 0.02) = 0.000% HA MET 11 - QG2 ILE 103 28.13 +/- 1.88 0.000% * 0.0911% (0.92 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QG2 ILE 103 22.25 +/- 1.15 0.000% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 12 - QG2 ILE 103 26.15 +/- 1.61 0.000% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 1259 (1.86, 0.98, 18.17 ppm): 13 chemical-shift based assignments, quality = 0.987, support = 4.98, residual support = 138.4: * O T HB ILE 103 - QG2 ILE 103 2.12 +/- 0.01 87.744% * 82.9317% (1.00 10.00 4.97 138.42) = 98.324% kept O T HG12 ILE 103 - QG2 ILE 103 3.19 +/- 0.08 7.536% * 16.4121% (0.20 10.00 5.35 138.42) = 1.671% kept QB LYS+ 106 - QG2 ILE 103 3.77 +/- 0.53 4.327% * 0.0664% (0.80 1.00 0.02 0.02) = 0.004% HB3 ASP- 105 - QG2 ILE 103 5.25 +/- 0.22 0.387% * 0.0822% (0.99 1.00 0.02 3.72) = 0.000% QB LYS+ 33 - QG2 ILE 103 13.86 +/- 0.49 0.001% * 0.0785% (0.95 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QG2 ILE 103 16.52 +/- 2.10 0.001% * 0.0827% (1.00 1.00 0.02 0.02) = 0.000% HG LEU 123 - QG2 ILE 103 13.90 +/- 0.60 0.001% * 0.0341% (0.41 1.00 0.02 0.02) = 0.000% HB ILE 56 - QG2 ILE 103 14.51 +/- 0.58 0.001% * 0.0311% (0.38 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QG2 ILE 103 16.84 +/- 0.76 0.000% * 0.0744% (0.90 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG2 ILE 103 13.63 +/- 0.40 0.001% * 0.0207% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QG2 ILE 103 16.87 +/- 0.59 0.000% * 0.0693% (0.84 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QG2 ILE 103 16.76 +/- 1.06 0.000% * 0.0341% (0.41 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG2 ILE 103 20.61 +/- 0.74 0.000% * 0.0827% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 2.64 A violated in 0 structures by 0.00 A, kept. Peak 1260 (0.98, 0.98, 18.17 ppm): 1 diagonal assignment: * QG2 ILE 103 - QG2 ILE 103 (1.00) kept Peak 1261 (0.96, 0.98, 18.17 ppm): 1 diagonal assignment: QG2 ILE 103 - QG2 ILE 103 (0.25) kept Reference assignment not found: QD1 ILE 103 - QG2 ILE 103 Peak 1262 (4.28, 0.96, 13.94 ppm): 12 chemical-shift based assignments, quality = 0.923, support = 4.93, residual support = 138.4: * T HA ILE 103 - QD1 ILE 103 3.69 +/- 0.08 99.247% * 98.6567% (0.92 10.00 4.93 138.42) = 99.999% kept HA ASP- 44 - QD1 ILE 103 9.51 +/- 0.56 0.375% * 0.0933% (0.87 1.00 0.02 0.02) = 0.000% T HA THR 39 - QD1 ILE 103 13.32 +/- 0.38 0.045% * 0.7164% (0.67 10.00 0.02 0.02) = 0.000% HA SER 85 - QD1 ILE 103 12.76 +/- 0.54 0.062% * 0.0967% (0.90 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QD1 ILE 103 10.41 +/- 0.56 0.215% * 0.0274% (0.26 1.00 0.02 0.02) = 0.000% HB THR 77 - QD1 ILE 103 14.47 +/- 0.73 0.030% * 0.0967% (0.90 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QD1 ILE 103 18.48 +/- 0.67 0.007% * 0.0790% (0.74 1.00 0.02 0.02) = 0.000% HA ALA 57 - QD1 ILE 103 16.70 +/- 1.01 0.013% * 0.0305% (0.28 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QD1 ILE 103 20.90 +/- 0.57 0.003% * 0.0598% (0.56 1.00 0.02 0.02) = 0.000% HA MET 11 - QD1 ILE 103 28.25 +/- 1.98 0.001% * 0.0911% (0.85 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QD1 ILE 103 22.21 +/- 1.39 0.002% * 0.0220% (0.21 1.00 0.02 0.02) = 0.000% HA ALA 12 - QD1 ILE 103 26.22 +/- 1.76 0.001% * 0.0305% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 1263 (1.86, 0.96, 13.94 ppm): 13 chemical-shift based assignments, quality = 0.783, support = 4.69, residual support = 138.4: * O T HB ILE 103 - QD1 ILE 103 2.20 +/- 0.11 45.451% * 82.9317% (0.92 10.00 4.71 138.42) = 81.089% kept O T HG12 ILE 103 - QD1 ILE 103 2.13 +/- 0.01 53.558% * 16.4121% (0.18 10.00 4.62 138.42) = 18.910% kept QB LYS+ 106 - QD1 ILE 103 4.58 +/- 0.72 0.965% * 0.0664% (0.74 1.00 0.02 0.02) = 0.001% HB3 ASP- 105 - QD1 ILE 103 7.92 +/- 0.39 0.022% * 0.0822% (0.91 1.00 0.02 3.72) = 0.000% QB LYS+ 33 - QD1 ILE 103 13.01 +/- 0.51 0.001% * 0.0785% (0.87 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD1 ILE 103 15.01 +/- 0.64 0.000% * 0.0693% (0.77 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD1 ILE 103 15.51 +/- 0.93 0.000% * 0.0744% (0.83 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QD1 ILE 103 17.90 +/- 1.94 0.000% * 0.0827% (0.92 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QD1 ILE 103 13.79 +/- 0.60 0.001% * 0.0207% (0.23 1.00 0.02 0.02) = 0.000% HB ILE 56 - QD1 ILE 103 15.31 +/- 0.71 0.000% * 0.0311% (0.35 1.00 0.02 0.02) = 0.000% HG LEU 123 - QD1 ILE 103 16.20 +/- 0.61 0.000% * 0.0341% (0.38 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QD1 ILE 103 17.21 +/- 0.96 0.000% * 0.0341% (0.38 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD1 ILE 103 20.98 +/- 0.80 0.000% * 0.0827% (0.92 1.00 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 1264 (0.98, 0.96, 13.94 ppm): 1 diagonal assignment: QD1 ILE 103 - QD1 ILE 103 (0.41) kept Reference assignment not found: QG2 ILE 103 - QD1 ILE 103 Peak 1265 (0.96, 0.96, 13.94 ppm): 1 diagonal assignment: * QD1 ILE 103 - QD1 ILE 103 (0.85) kept Peak 1266 (4.32, 4.32, 55.17 ppm): 1 diagonal assignment: * HA LEU 104 - HA LEU 104 (1.00) kept Peak 1267 (1.04, 4.32, 55.17 ppm): 5 chemical-shift based assignments, quality = 0.866, support = 5.98, residual support = 216.2: * O T HB2 LEU 104 - HA LEU 104 3.02 +/- 0.00 99.919% * 99.7433% (0.87 10.00 5.98 216.21) = 100.000% kept QG2 VAL 108 - HA LEU 104 10.64 +/- 0.26 0.053% * 0.1110% (0.96 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - HA LEU 104 13.05 +/- 0.30 0.015% * 0.0651% (0.56 1.00 0.02 0.02) = 0.000% HG LEU 63 - HA LEU 104 13.81 +/- 0.66 0.012% * 0.0201% (0.17 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HA LEU 104 20.82 +/- 0.73 0.001% * 0.0605% (0.52 1.00 0.02 0.02) = 0.000% Distance limit 3.17 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 = 216.2: * O T HB3 LEU 104 - HA LEU 104 2.47 +/- 0.05 99.952% * 99.4463% (0.76 10.00 5.31 216.21) = 100.000% kept QG1 VAL 70 - HA LEU 104 10.13 +/- 0.91 0.025% * 0.1256% (0.96 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HA LEU 104 11.24 +/- 0.80 0.013% * 0.1290% (0.99 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HA LEU 104 12.88 +/- 0.54 0.005% * 0.1290% (0.99 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HA LEU 104 13.73 +/- 0.57 0.004% * 0.0535% (0.41 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HA LEU 104 16.46 +/- 1.27 0.001% * 0.1167% (0.89 1.00 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 1269 (1.53, 4.32, 55.17 ppm): 9 chemical-shift based assignments, quality = 0.998, support = 5.88, residual support = 216.2: * O T HG LEU 104 - HA LEU 104 3.41 +/- 0.24 97.989% * 99.5259% (1.00 10.00 5.88 216.21) = 99.998% kept HB3 LYS+ 121 - HA LEU 104 7.19 +/- 0.76 1.427% * 0.0995% (1.00 1.00 0.02 0.02) = 0.001% HD2 LYS+ 121 - HA LEU 104 8.45 +/- 0.85 0.556% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LEU 104 15.94 +/- 0.33 0.010% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HA LEU 104 16.97 +/- 0.78 0.007% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HA LEU 104 20.37 +/- 0.85 0.002% * 0.0960% (0.96 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - HA LEU 104 18.79 +/- 1.31 0.004% * 0.0374% (0.37 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LEU 104 19.85 +/- 0.38 0.003% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA LEU 104 21.33 +/- 0.84 0.002% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.18 A, kept. Peak 1270 (0.60, 4.32, 55.17 ppm): 7 chemical-shift based assignments, quality = 0.963, support = 5.31, residual support = 216.2: * T QD1 LEU 104 - HA LEU 104 3.59 +/- 0.07 99.727% * 98.8828% (0.96 10.00 5.31 216.21) = 99.999% kept T QD1 LEU 63 - HA LEU 104 10.40 +/- 0.49 0.179% * 0.4212% (0.41 10.00 0.02 0.02) = 0.001% T QD1 LEU 73 - HA LEU 104 13.95 +/- 0.73 0.030% * 0.4212% (0.41 10.00 0.02 0.02) = 0.000% QD2 LEU 115 - HA LEU 104 13.78 +/- 0.47 0.032% * 0.0783% (0.76 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HA LEU 104 16.46 +/- 0.60 0.011% * 0.0889% (0.87 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HA LEU 104 18.91 +/- 0.67 0.005% * 0.0820% (0.80 1.00 0.02 0.02) = 0.000% QG2 ILE 89 - HA LEU 104 15.65 +/- 0.43 0.015% * 0.0255% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.22 A, kept. Peak 1271 (0.73, 4.32, 55.17 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 5.7, residual support = 216.2: * T QD2 LEU 104 - HA LEU 104 1.98 +/- 0.23 99.696% * 98.7440% (1.00 10.00 5.70 216.21) = 99.999% kept T QD1 LEU 98 - HA LEU 104 5.67 +/- 0.32 0.269% * 0.3048% (0.31 10.00 0.02 6.74) = 0.001% T QG1 VAL 41 - HA LEU 104 8.39 +/- 0.33 0.024% * 0.1954% (0.20 10.00 0.02 0.02) = 0.000% QG1 VAL 43 - HA LEU 104 9.70 +/- 0.41 0.010% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% T QG2 VAL 18 - HA LEU 104 16.59 +/- 0.43 0.000% * 0.5590% (0.56 10.00 0.02 0.02) = 0.000% QD1 ILE 19 - HA LEU 104 18.82 +/- 0.35 0.000% * 0.0953% (0.96 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HA LEU 104 18.53 +/- 0.51 0.000% * 0.0678% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 2.75 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 = 216.2: * O T HA LEU 104 - HB2 LEU 104 3.02 +/- 0.00 99.995% * 99.7454% (0.87 10.00 5.98 216.21) = 100.000% kept HA TRP 87 - HB2 LEU 104 16.93 +/- 0.65 0.003% * 0.0448% (0.39 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB2 LEU 104 19.84 +/- 0.51 0.001% * 0.0687% (0.60 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HB2 LEU 104 23.56 +/- 1.37 0.000% * 0.0764% (0.66 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB2 LEU 104 27.78 +/- 2.02 0.000% * 0.0647% (0.56 1.00 0.02 0.02) = 0.000% Distance limit 3.42 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 = 5.43, residual support = 216.2: * O T HB3 LEU 104 - HB2 LEU 104 1.75 +/- 0.00 99.975% * 99.4463% (0.66 10.00 5.43 216.21) = 100.000% kept QG1 VAL 70 - HB2 LEU 104 7.78 +/- 0.89 0.016% * 0.1256% (0.84 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HB2 LEU 104 9.30 +/- 0.91 0.005% * 0.1290% (0.86 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HB2 LEU 104 10.98 +/- 0.52 0.002% * 0.1290% (0.86 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HB2 LEU 104 10.82 +/- 0.56 0.002% * 0.0535% (0.36 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HB2 LEU 104 14.16 +/- 1.27 0.000% * 0.1167% (0.78 1.00 0.02 0.02) = 0.000% Distance limit 2.49 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 = 216.2: * O T HG LEU 104 - HB2 LEU 104 2.32 +/- 0.13 98.875% * 99.5259% (0.87 10.00 6.00 216.21) = 99.999% kept HB3 LYS+ 121 - HB2 LEU 104 5.79 +/- 1.10 0.786% * 0.0995% (0.87 1.00 0.02 0.02) = 0.001% HD2 LYS+ 121 - HB2 LEU 104 6.85 +/- 1.41 0.333% * 0.0307% (0.27 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB2 LEU 104 15.02 +/- 0.40 0.001% * 0.0976% (0.85 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HB2 LEU 104 14.59 +/- 0.71 0.002% * 0.0684% (0.60 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HB2 LEU 104 17.97 +/- 0.78 0.000% * 0.0960% (0.84 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - HB2 LEU 104 16.73 +/- 1.42 0.001% * 0.0374% (0.33 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB2 LEU 104 18.38 +/- 0.78 0.000% * 0.0248% (0.22 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LEU 104 18.16 +/- 0.39 0.000% * 0.0197% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 3.73 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 = 5.43, residual support = 216.2: * O T QD1 LEU 104 - HB2 LEU 104 2.63 +/- 0.16 99.837% * 98.8828% (0.84 10.00 5.43 216.21) = 99.999% kept T QD1 LEU 63 - HB2 LEU 104 8.12 +/- 0.54 0.133% * 0.4212% (0.36 10.00 0.02 0.02) = 0.001% T QD1 LEU 73 - HB2 LEU 104 12.13 +/- 0.73 0.012% * 0.4212% (0.36 10.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 LEU 104 12.12 +/- 0.56 0.011% * 0.0783% (0.66 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 LEU 104 15.43 +/- 0.55 0.003% * 0.0889% (0.75 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LEU 104 17.58 +/- 0.65 0.001% * 0.0820% (0.69 1.00 0.02 0.02) = 0.000% QG2 ILE 89 - HB2 LEU 104 14.79 +/- 0.34 0.003% * 0.0255% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.25 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 = 6.07, residual support = 216.2: * O T QD2 LEU 104 - HB2 LEU 104 3.14 +/- 0.05 92.021% * 99.0156% (0.87 10.00 6.07 216.21) = 99.996% kept QD1 LEU 98 - HB2 LEU 104 4.87 +/- 0.28 6.985% * 0.0306% (0.27 1.00 0.02 6.74) = 0.002% T QG1 VAL 41 - HB2 LEU 104 7.17 +/- 0.41 0.689% * 0.1960% (0.17 10.00 0.02 0.02) = 0.001% QG1 VAL 43 - HB2 LEU 104 8.27 +/- 0.38 0.285% * 0.0338% (0.30 1.00 0.02 0.02) = 0.000% T QG2 VAL 18 - HB2 LEU 104 14.19 +/- 0.44 0.011% * 0.5606% (0.49 10.00 0.02 0.02) = 0.000% QD1 ILE 19 - HB2 LEU 104 16.72 +/- 0.38 0.004% * 0.0956% (0.84 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HB2 LEU 104 16.74 +/- 0.47 0.004% * 0.0680% (0.60 1.00 0.02 0.02) = 0.000% Distance limit 3.36 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 = 216.2: * O T HA LEU 104 - HB3 LEU 104 2.47 +/- 0.05 99.999% * 99.7454% (0.76 10.00 5.31 216.21) = 100.000% kept HA TRP 87 - HB3 LEU 104 18.19 +/- 0.67 0.001% * 0.0448% (0.34 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB3 LEU 104 21.24 +/- 0.55 0.000% * 0.0687% (0.52 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HB3 LEU 104 24.80 +/- 1.36 0.000% * 0.0764% (0.58 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB3 LEU 104 28.84 +/- 2.10 0.000% * 0.0647% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 1279 (1.04, 0.86, 43.48 ppm): 5 chemical-shift based assignments, quality = 0.663, support = 5.43, residual support = 216.2: * O T HB2 LEU 104 - HB3 LEU 104 1.75 +/- 0.00 99.996% * 99.7433% (0.66 10.00 5.43 216.21) = 100.000% kept QG2 VAL 108 - HB3 LEU 104 10.94 +/- 0.28 0.002% * 0.1110% (0.74 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - HB3 LEU 104 11.45 +/- 0.38 0.001% * 0.0651% (0.43 1.00 0.02 0.02) = 0.000% HG LEU 63 - HB3 LEU 104 11.92 +/- 0.74 0.001% * 0.0201% (0.13 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB3 LEU 104 19.53 +/- 0.73 0.000% * 0.0605% (0.40 1.00 0.02 0.02) = 0.000% Distance limit 2.47 A violated in 0 structures by 0.00 A, kept. Peak 1280 (0.86, 0.86, 43.48 ppm): 1 diagonal assignment: * HB3 LEU 104 - HB3 LEU 104 (0.58) kept Peak 1281 (1.53, 0.86, 43.48 ppm): 9 chemical-shift based assignments, quality = 0.764, support = 5.28, residual support = 216.2: * O T HG LEU 104 - HB3 LEU 104 2.97 +/- 0.03 93.372% * 99.5259% (0.76 10.00 5.28 216.21) = 99.994% kept HB3 LYS+ 121 - HB3 LEU 104 5.26 +/- 0.90 5.082% * 0.0995% (0.76 1.00 0.02 0.02) = 0.005% HD2 LYS+ 121 - HB3 LEU 104 6.55 +/- 1.10 1.530% * 0.0307% (0.24 1.00 0.02 0.02) = 0.001% HB3 LYS+ 111 - HB3 LEU 104 15.42 +/- 0.35 0.005% * 0.0976% (0.75 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HB3 LEU 104 14.86 +/- 0.80 0.006% * 0.0684% (0.52 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HB3 LEU 104 19.47 +/- 0.79 0.001% * 0.0960% (0.74 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - HB3 LEU 104 18.14 +/- 1.46 0.002% * 0.0374% (0.29 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB3 LEU 104 19.30 +/- 0.93 0.001% * 0.0248% (0.19 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HB3 LEU 104 19.58 +/- 0.39 0.001% * 0.0197% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.91 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 = 216.2: * O T QD1 LEU 104 - HB3 LEU 104 2.13 +/- 0.20 99.970% * 98.8828% (0.74 10.00 5.00 216.21) = 100.000% kept T QD1 LEU 63 - HB3 LEU 104 9.03 +/- 0.58 0.024% * 0.4212% (0.31 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HB3 LEU 104 13.54 +/- 0.72 0.002% * 0.4212% (0.31 10.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 LEU 104 12.47 +/- 0.53 0.003% * 0.0783% (0.58 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB3 LEU 104 16.83 +/- 0.55 0.001% * 0.0889% (0.66 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LEU 104 19.01 +/- 0.66 0.000% * 0.0820% (0.61 1.00 0.02 0.02) = 0.000% QG2 ILE 89 - HB3 LEU 104 15.95 +/- 0.37 0.001% * 0.0255% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 1283 (0.73, 0.86, 43.48 ppm): 7 chemical-shift based assignments, quality = 0.764, support = 5.33, residual support = 216.2: * O T QD2 LEU 104 - HB3 LEU 104 2.69 +/- 0.14 99.109% * 99.0156% (0.76 10.00 5.33 216.21) = 99.999% kept T QG1 VAL 41 - HB3 LEU 104 8.28 +/- 0.35 0.126% * 0.1960% (0.15 10.00 0.02 0.02) = 0.000% QD1 LEU 98 - HB3 LEU 104 6.19 +/- 0.28 0.712% * 0.0306% (0.24 1.00 0.02 6.74) = 0.000% T QG2 VAL 18 - HB3 LEU 104 15.33 +/- 0.49 0.003% * 0.5606% (0.43 10.00 0.02 0.02) = 0.000% QG1 VAL 43 - HB3 LEU 104 9.72 +/- 0.37 0.048% * 0.0338% (0.26 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HB3 LEU 104 18.04 +/- 0.40 0.001% * 0.0956% (0.74 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HB3 LEU 104 18.03 +/- 0.50 0.001% * 0.0680% (0.52 1.00 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 1284 (4.32, 1.53, 26.82 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 5.88, residual support = 216.2: * O T HA LEU 104 - HG LEU 104 3.41 +/- 0.24 99.990% * 99.7454% (1.00 10.00 5.88 216.21) = 100.000% kept HA TRP 87 - HG LEU 104 17.44 +/- 0.65 0.006% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HG LEU 104 19.97 +/- 0.48 0.003% * 0.0687% (0.69 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HG LEU 104 23.37 +/- 1.30 0.001% * 0.0764% (0.76 1.00 0.02 0.02) = 0.000% HA ALA 12 - HG LEU 104 27.35 +/- 2.13 0.000% * 0.0647% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.67 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 = 216.2: * O T HB2 LEU 104 - HG LEU 104 2.32 +/- 0.13 99.985% * 99.7433% (0.87 10.00 6.00 216.21) = 100.000% kept QG2 VAL 108 - HG LEU 104 11.63 +/- 0.21 0.007% * 0.1110% (0.97 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - HG LEU 104 12.63 +/- 0.45 0.004% * 0.0651% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 63 - HG LEU 104 12.53 +/- 0.88 0.005% * 0.0201% (0.18 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HG LEU 104 21.27 +/- 0.84 0.000% * 0.0605% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 1286 (0.86, 1.53, 26.82 ppm): 6 chemical-shift based assignments, quality = 0.764, support = 5.28, residual support = 216.2: * O T HB3 LEU 104 - HG LEU 104 2.97 +/- 0.03 99.459% * 99.4463% (0.76 10.00 5.28 216.21) = 99.999% kept QG1 VAL 70 - HG LEU 104 7.77 +/- 0.87 0.378% * 0.1256% (0.97 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HG LEU 104 10.30 +/- 1.04 0.072% * 0.1290% (0.99 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HG LEU 104 10.39 +/- 0.64 0.059% * 0.1290% (0.99 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HG LEU 104 11.99 +/- 0.53 0.024% * 0.0535% (0.41 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HG LEU 104 14.73 +/- 1.43 0.008% * 0.1167% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 1287 (1.53, 1.53, 26.82 ppm): 1 diagonal assignment: * HG LEU 104 - HG LEU 104 (1.00) kept Peak 1288 (0.60, 1.53, 26.82 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 5.28, residual support = 216.2: * O T QD1 LEU 104 - HG LEU 104 2.11 +/- 0.01 99.979% * 98.8828% (0.97 10.00 5.28 216.21) = 100.000% kept T QD1 LEU 63 - HG LEU 104 9.39 +/- 0.65 0.014% * 0.4212% (0.41 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HG LEU 104 11.90 +/- 0.76 0.003% * 0.4212% (0.41 10.00 0.02 0.02) = 0.000% QD2 LEU 115 - HG LEU 104 13.85 +/- 0.64 0.001% * 0.0783% (0.76 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HG LEU 104 15.48 +/- 0.55 0.001% * 0.0889% (0.87 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HG LEU 104 17.65 +/- 0.65 0.000% * 0.0820% (0.80 1.00 0.02 0.02) = 0.000% QG2 ILE 89 - HG LEU 104 15.77 +/- 0.37 0.001% * 0.0255% (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 1289 (0.73, 1.53, 26.82 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.79, residual support = 216.2: * O T QD2 LEU 104 - HG LEU 104 2.13 +/- 0.01 98.968% * 99.0156% (1.00 10.00 5.79 216.21) = 99.999% kept T QG1 VAL 41 - HG LEU 104 5.92 +/- 0.38 0.231% * 0.1960% (0.20 10.00 0.02 0.02) = 0.000% QD1 LEU 98 - HG LEU 104 4.87 +/- 0.36 0.770% * 0.0306% (0.31 1.00 0.02 6.74) = 0.000% QG1 VAL 43 - HG LEU 104 8.32 +/- 0.40 0.029% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% T QG2 VAL 18 - HG LEU 104 14.89 +/- 0.52 0.001% * 0.5606% (0.57 10.00 0.02 0.02) = 0.000% QD1 ILE 19 - HG LEU 104 16.54 +/- 0.43 0.000% * 0.0956% (0.97 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HG LEU 104 17.66 +/- 0.52 0.000% * 0.0680% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 1290 (4.32, 0.60, 26.08 ppm): 15 chemical-shift based assignments, quality = 0.963, support = 5.31, residual support = 216.2: * T HA LEU 104 - QD1 LEU 104 3.59 +/- 0.07 99.428% * 99.2875% (0.96 10.00 5.31 216.21) = 100.000% kept T HA LEU 104 - QD1 LEU 63 10.40 +/- 0.49 0.179% * 0.1829% (0.18 10.00 0.02 0.02) = 0.000% T HA LEU 104 - QD1 LEU 73 13.95 +/- 0.73 0.030% * 0.1829% (0.18 10.00 0.02 0.02) = 0.000% HA GLU- 14 - QD1 LEU 73 11.62 +/- 1.75 0.169% * 0.0140% (0.14 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QD1 LEU 73 12.82 +/- 0.53 0.050% * 0.0126% (0.12 1.00 0.02 0.02) = 0.000% HA TRP 87 - QD1 LEU 104 16.33 +/- 0.75 0.012% * 0.0446% (0.43 1.00 0.02 0.02) = 0.000% HA TRP 87 - QD1 LEU 73 13.00 +/- 0.61 0.047% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QD1 LEU 104 18.50 +/- 0.62 0.006% * 0.0684% (0.66 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QD1 LEU 104 19.52 +/- 1.33 0.004% * 0.0760% (0.74 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QD1 LEU 63 15.05 +/- 0.84 0.020% * 0.0140% (0.14 1.00 0.02 0.02) = 0.000% HA ALA 12 - QD1 LEU 73 16.01 +/- 2.03 0.020% * 0.0119% (0.11 1.00 0.02 0.02) = 0.000% HA TRP 87 - QD1 LEU 63 15.05 +/- 0.28 0.019% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% HA ALA 12 - QD1 LEU 104 22.60 +/- 1.87 0.002% * 0.0644% (0.62 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QD1 LEU 63 17.24 +/- 0.17 0.008% * 0.0126% (0.12 1.00 0.02 0.02) = 0.000% HA ALA 12 - QD1 LEU 63 19.32 +/- 1.47 0.005% * 0.0119% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 1291 (1.04, 0.60, 26.08 ppm): 15 chemical-shift based assignments, quality = 0.739, support = 5.42, residual support = 218.2: * O T HB2 LEU 104 - QD1 LEU 104 2.63 +/- 0.16 21.589% * 89.0460% (0.84 10.00 5.43 216.21) = 87.889% kept O T HG LEU 63 - QD1 LEU 63 2.11 +/- 0.01 76.385% * 3.3112% (0.03 10.00 5.63 243.63) = 11.563% kept T QD1 ILE 119 - QD1 LEU 63 4.02 +/- 0.38 1.931% * 6.2042% (0.10 10.00 1.16 0.35) = 0.548% T HB2 LEU 104 - QD1 LEU 63 8.12 +/- 0.54 0.026% * 0.1640% (0.15 10.00 0.02 0.02) = 0.000% T QD1 ILE 119 - QD1 LEU 104 10.16 +/- 0.38 0.006% * 0.5812% (0.55 10.00 0.02 0.02) = 0.000% T HG LEU 63 - QD1 LEU 104 10.26 +/- 0.79 0.007% * 0.1798% (0.17 10.00 0.02 0.02) = 0.000% QG2 VAL 108 - QD1 LEU 63 7.87 +/- 0.51 0.031% * 0.0182% (0.17 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - QD1 LEU 104 10.65 +/- 0.25 0.005% * 0.0991% (0.93 1.00 0.02 0.02) = 0.000% T HB2 LEU 104 - QD1 LEU 73 12.13 +/- 0.73 0.002% * 0.1640% (0.15 10.00 0.02 0.02) = 0.000% T QD1 ILE 119 - QD1 LEU 73 12.46 +/- 0.63 0.002% * 0.1070% (0.10 10.00 0.02 0.02) = 0.000% T HG LEU 63 - QD1 LEU 73 11.40 +/- 0.74 0.003% * 0.0331% (0.03 10.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 63 10.01 +/- 0.83 0.008% * 0.0099% (0.09 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - QD1 LEU 73 11.55 +/- 1.08 0.004% * 0.0182% (0.17 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 104 17.67 +/- 0.65 0.000% * 0.0540% (0.51 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 73 19.14 +/- 1.06 0.000% * 0.0099% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 2.56 A violated in 0 structures by 0.00 A, kept. Peak 1292 (0.86, 0.60, 26.08 ppm): 18 chemical-shift based assignments, quality = 0.707, support = 5.04, residual support = 217.4: * O T HB3 LEU 104 - QD1 LEU 104 2.13 +/- 0.20 51.912% * 89.6045% (0.74 10.00 5.00 216.21) = 95.391% kept O T HB3 LEU 63 - QD1 LEU 63 2.44 +/- 0.14 25.258% * 8.8779% (0.07 10.00 5.90 243.63) = 4.598% kept QD1 LEU 71 - QD1 LEU 73 3.03 +/- 1.11 22.050% * 0.0214% (0.18 1.00 0.02 0.02) = 0.010% QG1 VAL 70 - QD1 LEU 104 5.93 +/- 0.83 0.170% * 0.1132% (0.93 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD1 LEU 104 7.56 +/- 0.83 0.035% * 0.1162% (0.96 1.00 0.02 0.02) = 0.000% T HB3 LEU 63 - QD1 LEU 104 9.85 +/- 0.63 0.007% * 0.4820% (0.40 10.00 0.02 0.02) = 0.000% QG1 VAL 18 - QD1 LEU 73 5.82 +/- 0.58 0.154% * 0.0194% (0.16 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - QD1 LEU 63 5.83 +/- 0.48 0.140% * 0.0208% (0.17 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD1 LEU 63 6.12 +/- 0.61 0.128% * 0.0214% (0.18 1.00 0.02 0.02) = 0.000% T HB3 LEU 104 - QD1 LEU 63 9.03 +/- 0.58 0.010% * 0.1650% (0.14 10.00 0.02 0.02) = 0.000% QG1 VAL 18 - QD1 LEU 63 6.36 +/- 0.72 0.087% * 0.0194% (0.16 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD1 LEU 104 9.26 +/- 0.68 0.011% * 0.1162% (0.96 1.00 0.02 0.02) = 0.000% T HB3 LEU 63 - QD1 LEU 73 10.07 +/- 1.15 0.006% * 0.0888% (0.07 10.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD1 LEU 63 8.34 +/- 0.93 0.016% * 0.0214% (0.18 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - QD1 LEU 73 8.52 +/- 0.32 0.014% * 0.0208% (0.17 1.00 0.02 0.02) = 0.000% T HB3 LEU 104 - QD1 LEU 73 13.54 +/- 0.72 0.001% * 0.1650% (0.14 10.00 0.02 0.02) = 0.000% QG1 VAL 18 - QD1 LEU 104 12.75 +/- 1.05 0.001% * 0.1052% (0.87 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD1 LEU 73 12.93 +/- 1.07 0.001% * 0.0214% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 1293 (1.53, 0.60, 26.08 ppm): 27 chemical-shift based assignments, quality = 0.965, support = 5.28, residual support = 216.2: * O T HG LEU 104 - QD1 LEU 104 2.11 +/- 0.01 97.695% * 98.9901% (0.97 10.00 5.28 216.21) = 99.999% kept HB3 LYS+ 121 - QD1 LEU 104 5.53 +/- 0.86 0.507% * 0.0990% (0.97 1.00 0.02 0.02) = 0.001% HD2 LYS+ 121 - QD1 LEU 104 6.50 +/- 1.33 0.256% * 0.0306% (0.30 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QD1 LEU 73 4.92 +/- 0.52 0.766% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - QD1 LEU 73 5.48 +/- 0.61 0.391% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% T HG LEU 104 - QD1 LEU 63 9.39 +/- 0.65 0.014% * 0.1823% (0.18 10.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QD1 LEU 63 7.39 +/- 0.80 0.068% * 0.0182% (0.18 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QD1 LEU 63 6.83 +/- 1.10 0.146% * 0.0056% (0.05 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - QD1 LEU 63 7.77 +/- 0.65 0.051% * 0.0125% (0.12 1.00 0.02 5.34) = 0.000% T HG LEU 104 - QD1 LEU 73 11.90 +/- 0.76 0.003% * 0.1823% (0.18 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD1 LEU 63 8.32 +/- 0.63 0.030% * 0.0176% (0.17 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD1 LEU 73 9.08 +/- 0.56 0.017% * 0.0176% (0.17 1.00 0.02 40.21) = 0.000% HB3 LYS+ 111 - QD1 LEU 63 9.49 +/- 0.65 0.013% * 0.0179% (0.17 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - QD1 LEU 104 12.08 +/- 0.67 0.003% * 0.0680% (0.66 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD1 LEU 63 8.27 +/- 0.39 0.028% * 0.0045% (0.04 1.00 0.02 1.67) = 0.000% HB3 LYS+ 111 - QD1 LEU 104 14.73 +/- 0.34 0.001% * 0.0970% (0.95 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - QD1 LEU 104 13.78 +/- 1.35 0.002% * 0.0372% (0.36 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD1 LEU 104 16.70 +/- 0.67 0.000% * 0.0955% (0.93 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QD1 LEU 73 15.06 +/- 1.08 0.001% * 0.0182% (0.18 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD1 LEU 104 15.78 +/- 0.81 0.001% * 0.0247% (0.24 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - QD1 LEU 73 14.23 +/- 0.63 0.001% * 0.0125% (0.12 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - QD1 LEU 63 13.44 +/- 1.21 0.002% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QD1 LEU 104 15.87 +/- 0.38 0.001% * 0.0196% (0.19 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD1 LEU 73 12.93 +/- 1.16 0.002% * 0.0045% (0.04 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QD1 LEU 63 12.83 +/- 0.47 0.002% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QD1 LEU 73 15.02 +/- 1.77 0.001% * 0.0056% (0.05 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD1 LEU 73 17.57 +/- 0.65 0.000% * 0.0179% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 1294 (0.60, 0.60, 26.08 ppm): 3 diagonal assignments: * QD1 LEU 104 - QD1 LEU 104 (0.93) kept QD1 LEU 73 - QD1 LEU 73 (0.07) kept QD1 LEU 63 - QD1 LEU 63 (0.07) kept Peak 1295 (0.73, 0.60, 26.08 ppm): 21 chemical-shift based assignments, quality = 0.965, support = 5.45, residual support = 216.2: * O T QD2 LEU 104 - QD1 LEU 104 2.09 +/- 0.03 90.473% * 98.3006% (0.97 10.00 5.45 216.21) = 99.998% kept T QG1 VAL 41 - QD1 LEU 104 5.87 +/- 0.41 0.221% * 0.1945% (0.19 10.00 0.02 0.02) = 0.000% QG1 VAL 43 - QD1 LEU 73 3.89 +/- 0.82 6.671% * 0.0062% (0.06 1.00 0.02 7.61) = 0.000% QD1 ILE 19 - QD1 LEU 73 4.38 +/- 0.48 1.564% * 0.0175% (0.17 1.00 0.02 5.43) = 0.000% T QG2 VAL 18 - QD1 LEU 63 5.82 +/- 0.42 0.220% * 0.1025% (0.10 10.00 0.02 0.02) = 0.000% QD1 LEU 98 - QD1 LEU 104 5.61 +/- 0.46 0.320% * 0.0303% (0.30 1.00 0.02 6.74) = 0.000% T QG1 VAL 41 - QD1 LEU 73 6.07 +/- 0.50 0.172% * 0.0358% (0.04 10.00 0.02 0.02) = 0.000% T QG2 VAL 18 - QD1 LEU 73 7.25 +/- 0.38 0.056% * 0.1025% (0.10 10.00 0.02 0.02) = 0.000% T QD2 LEU 104 - QD1 LEU 63 9.23 +/- 0.51 0.013% * 0.1810% (0.18 10.00 0.02 0.02) = 0.000% T QG2 VAL 18 - QD1 LEU 104 12.67 +/- 0.52 0.002% * 0.5565% (0.55 10.00 0.02 0.02) = 0.000% QG1 VAL 43 - QD1 LEU 104 8.20 +/- 0.46 0.028% * 0.0335% (0.33 1.00 0.02 0.02) = 0.000% T QD2 LEU 104 - QD1 LEU 73 11.31 +/- 0.60 0.004% * 0.1810% (0.18 10.00 0.02 0.02) = 0.000% T QG1 VAL 41 - QD1 LEU 63 8.88 +/- 0.48 0.017% * 0.0358% (0.04 10.00 0.02 0.02) = 0.000% QG1 VAL 43 - QD1 LEU 63 7.04 +/- 0.30 0.066% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% QD1 LEU 98 - QD1 LEU 73 7.35 +/- 0.82 0.067% * 0.0056% (0.05 1.00 0.02 0.02) = 0.000% QD1 LEU 98 - QD1 LEU 63 7.27 +/- 0.53 0.061% * 0.0056% (0.05 1.00 0.02 0.02) = 0.000% QG2 THR 46 - QD1 LEU 73 8.59 +/- 0.45 0.020% * 0.0124% (0.12 1.00 0.02 0.02) = 0.000% QG2 THR 46 - QD1 LEU 63 8.89 +/- 0.65 0.017% * 0.0124% (0.12 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - QD1 LEU 63 10.65 +/- 0.39 0.005% * 0.0175% (0.17 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - QD1 LEU 104 14.39 +/- 0.44 0.001% * 0.0949% (0.93 1.00 0.02 0.02) = 0.000% QG2 THR 46 - QD1 LEU 104 15.56 +/- 0.46 0.001% * 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 = 5.7, residual support = 216.2: * T HA LEU 104 - QD2 LEU 104 1.98 +/- 0.23 99.954% * 99.4871% (1.00 10.00 5.70 216.21) = 100.000% kept T HA LEU 104 - QG1 VAL 41 8.39 +/- 0.33 0.024% * 0.0534% (0.05 10.00 0.02 0.02) = 0.000% HA GLU- 14 - QG2 VAL 18 9.70 +/- 0.98 0.015% * 0.0117% (0.12 1.00 0.02 0.02) = 0.000% T HA LEU 104 - QG2 VAL 18 16.59 +/- 0.43 0.000% * 0.1529% (0.15 10.00 0.02 0.02) = 0.000% HA TRP 87 - QD2 LEU 104 15.06 +/- 0.57 0.001% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QD2 LEU 104 17.29 +/- 0.58 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HA ALA 12 - QG2 VAL 18 14.55 +/- 1.58 0.001% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QD2 LEU 104 21.26 +/- 1.28 0.000% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QG1 VAL 41 15.78 +/- 1.60 0.001% * 0.0041% (0.04 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QG1 VAL 41 14.54 +/- 0.34 0.001% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% HA TRP 87 - QG1 VAL 41 13.81 +/- 0.45 0.001% * 0.0024% (0.02 1.00 0.02 0.02) = 0.000% HA ALA 12 - QD2 LEU 104 24.42 +/- 1.88 0.000% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QG2 VAL 18 18.46 +/- 0.75 0.000% * 0.0105% (0.11 1.00 0.02 0.02) = 0.000% HA TRP 87 - QG2 VAL 18 17.51 +/- 0.73 0.000% * 0.0069% (0.07 1.00 0.02 0.02) = 0.000% HA ALA 12 - QG1 VAL 41 19.10 +/- 1.98 0.000% * 0.0035% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.01 A, kept. Peak 1297 (1.04, 0.73, 22.45 ppm): 15 chemical-shift based assignments, quality = 0.867, support = 6.07, residual support = 216.2: * O T HB2 LEU 104 - QD2 LEU 104 3.14 +/- 0.05 97.761% * 99.4846% (0.87 10.00 6.07 216.21) = 99.999% kept T HB2 LEU 104 - QG1 VAL 41 7.17 +/- 0.41 0.732% * 0.0534% (0.05 10.00 0.02 0.02) = 0.000% QG2 VAL 108 - QD2 LEU 104 10.28 +/- 0.18 0.080% * 0.1107% (0.97 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - QG2 VAL 18 8.05 +/- 0.44 0.365% * 0.0100% (0.09 1.00 0.02 0.02) = 0.000% HG LEU 63 - QG2 VAL 18 7.14 +/- 0.62 0.818% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - QD2 LEU 104 11.62 +/- 0.38 0.038% * 0.0649% (0.57 1.00 0.02 0.02) = 0.000% T HB2 LEU 104 - QG2 VAL 18 14.19 +/- 0.44 0.012% * 0.1529% (0.13 10.00 0.02 0.02) = 0.000% HG LEU 63 - QD2 LEU 104 12.07 +/- 0.69 0.033% * 0.0201% (0.18 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - QG2 VAL 18 11.90 +/- 0.86 0.037% * 0.0170% (0.15 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - QG1 VAL 41 11.53 +/- 0.43 0.041% * 0.0059% (0.05 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QG2 VAL 18 13.47 +/- 0.95 0.017% * 0.0093% (0.08 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD2 LEU 104 18.80 +/- 0.61 0.002% * 0.0603% (0.53 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - QG1 VAL 41 12.63 +/- 0.53 0.024% * 0.0035% (0.03 1.00 0.02 0.02) = 0.000% HG LEU 63 - QG1 VAL 41 11.85 +/- 0.73 0.037% * 0.0011% (0.01 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QG1 VAL 41 20.43 +/- 0.73 0.001% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.92 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 = 0.464, support = 4.69, residual support = 150.0: * O T HB3 LEU 104 - QD2 LEU 104 2.69 +/- 0.14 16.134% * 83.3286% (0.76 10.00 5.33 216.21) = 52.047% kept O T QG1 VAL 18 - QG2 VAL 18 2.03 +/- 0.07 82.432% * 15.0261% (0.14 10.00 4.00 78.23) = 47.953% kept QD1 LEU 71 - QG1 VAL 41 4.53 +/- 0.70 1.064% * 0.0058% (0.05 1.00 0.02 4.00) = 0.000% QG1 VAL 70 - QD2 LEU 104 7.85 +/- 0.84 0.030% * 0.1052% (0.97 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD2 LEU 104 9.49 +/- 0.86 0.009% * 0.1081% (0.99 1.00 0.02 0.02) = 0.000% T QG1 VAL 18 - QD2 LEU 104 13.84 +/- 1.08 0.001% * 0.9779% (0.90 10.00 0.02 0.02) = 0.000% HB3 LEU 63 - QG2 VAL 18 6.31 +/- 0.98 0.137% * 0.0069% (0.06 1.00 0.02 0.02) = 0.000% T HB3 LEU 104 - QG1 VAL 41 8.28 +/- 0.35 0.019% * 0.0448% (0.04 10.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD2 LEU 104 10.02 +/- 0.60 0.006% * 0.1081% (0.99 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QG2 VAL 18 7.92 +/- 1.07 0.036% * 0.0166% (0.15 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - QG1 VAL 41 6.52 +/- 0.48 0.084% * 0.0057% (0.05 1.00 0.02 2.27) = 0.000% QG1 VAL 70 - QG2 VAL 18 8.22 +/- 0.79 0.026% * 0.0162% (0.15 1.00 0.02 0.02) = 0.000% T QG1 VAL 18 - QG1 VAL 41 10.36 +/- 0.99 0.006% * 0.0525% (0.05 10.00 0.02 0.02) = 0.000% HB3 LEU 63 - QD2 LEU 104 11.74 +/- 0.63 0.002% * 0.0448% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QG2 VAL 18 10.14 +/- 0.78 0.006% * 0.0166% (0.15 1.00 0.02 0.02) = 0.000% T HB3 LEU 104 - QG2 VAL 18 15.33 +/- 0.49 0.000% * 0.1280% (0.12 10.00 0.02 0.02) = 0.000% QD1 LEU 123 - QG1 VAL 41 11.13 +/- 1.10 0.004% * 0.0058% (0.05 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - QG1 VAL 41 10.65 +/- 0.82 0.004% * 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 = 5.79, residual support = 216.2: * O T HG LEU 104 - QD2 LEU 104 2.13 +/- 0.01 95.750% * 99.1829% (1.00 10.00 5.79 216.21) = 99.998% kept HG2 LYS+ 65 - QG2 VAL 18 5.22 +/- 1.71 2.514% * 0.0448% (0.04 1.00 0.24 0.02) = 0.001% HD3 LYS+ 74 - QG2 VAL 18 5.23 +/- 1.30 1.215% * 0.0147% (0.15 1.00 0.02 0.99) = 0.000% T HG LEU 104 - QG1 VAL 41 5.92 +/- 0.38 0.224% * 0.0533% (0.05 10.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QD2 LEU 104 6.94 +/- 0.83 0.108% * 0.0992% (1.00 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QD2 LEU 104 8.00 +/- 0.92 0.045% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - QG2 VAL 18 9.12 +/- 0.84 0.018% * 0.0105% (0.11 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - QG1 VAL 41 7.36 +/- 1.06 0.084% * 0.0020% (0.02 1.00 0.02 0.02) = 0.000% T HG LEU 104 - QG2 VAL 18 14.89 +/- 0.52 0.001% * 0.1524% (0.15 10.00 0.02 0.02) = 0.000% QD LYS+ 66 - QD2 LEU 104 14.17 +/- 0.70 0.001% * 0.0681% (0.69 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD2 LEU 104 15.07 +/- 0.28 0.001% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - QD2 LEU 104 14.54 +/- 1.14 0.001% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QG2 VAL 18 9.68 +/- 0.47 0.011% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD2 LEU 104 17.61 +/- 0.66 0.000% * 0.0957% (0.97 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QG1 VAL 41 11.42 +/- 1.18 0.005% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - QG2 VAL 18 11.78 +/- 0.92 0.004% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QG2 VAL 18 14.35 +/- 1.01 0.001% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QG2 VAL 18 14.83 +/- 0.48 0.001% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QD2 LEU 104 16.22 +/- 0.34 0.000% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QG2 VAL 18 13.77 +/- 1.23 0.002% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QG1 VAL 41 11.91 +/- 1.50 0.004% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD2 LEU 104 17.85 +/- 0.79 0.000% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QG1 VAL 41 10.60 +/- 0.26 0.006% * 0.0011% (0.01 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QG1 VAL 41 14.43 +/- 0.52 0.001% * 0.0051% (0.05 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - QG1 VAL 41 14.19 +/- 0.53 0.001% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QG1 VAL 41 17.66 +/- 0.33 0.000% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QG1 VAL 41 15.63 +/- 0.74 0.001% * 0.0013% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 2.79 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 = 216.2: * O T QD1 LEU 104 - QD2 LEU 104 2.09 +/- 0.03 99.175% * 98.4528% (0.97 10.00 5.45 216.21) = 100.000% kept T QD1 LEU 63 - QG2 VAL 18 5.82 +/- 0.42 0.241% * 0.0644% (0.06 10.00 0.02 0.02) = 0.000% T QD1 LEU 104 - QG1 VAL 41 5.87 +/- 0.41 0.239% * 0.0529% (0.05 10.00 0.02 0.02) = 0.000% T QD1 LEU 63 - QD2 LEU 104 9.23 +/- 0.51 0.014% * 0.4194% (0.41 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - QG1 VAL 41 6.07 +/- 0.50 0.192% * 0.0225% (0.02 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - QG2 VAL 18 7.25 +/- 0.38 0.062% * 0.0644% (0.06 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - QD2 LEU 104 11.31 +/- 0.60 0.004% * 0.4194% (0.41 10.00 0.02 0.02) = 0.000% T QD1 LEU 63 - QG1 VAL 41 8.88 +/- 0.48 0.018% * 0.0225% (0.02 10.00 0.02 0.02) = 0.000% T QD1 LEU 104 - QG2 VAL 18 12.67 +/- 0.52 0.002% * 0.1513% (0.15 10.00 0.02 0.02) = 0.000% QD2 LEU 115 - QG2 VAL 18 9.22 +/- 0.75 0.016% * 0.0120% (0.12 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - QD2 LEU 104 12.52 +/- 0.47 0.002% * 0.0780% (0.76 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - QD2 LEU 104 13.93 +/- 0.50 0.001% * 0.0885% (0.87 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - QG2 VAL 18 10.49 +/- 0.70 0.007% * 0.0126% (0.12 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - QG2 VAL 18 11.14 +/- 0.63 0.005% * 0.0136% (0.13 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - QD2 LEU 104 15.89 +/- 0.55 0.001% * 0.0817% (0.80 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - QG1 VAL 41 9.99 +/- 0.35 0.009% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% QG2 ILE 89 - QD2 LEU 104 14.03 +/- 0.37 0.001% * 0.0254% (0.25 1.00 0.02 0.02) = 0.000% QG2 ILE 89 - QG2 VAL 18 11.23 +/- 0.70 0.004% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - QG1 VAL 41 11.41 +/- 0.53 0.004% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - QG1 VAL 41 13.90 +/- 0.67 0.001% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% QG2 ILE 89 - QG1 VAL 41 12.74 +/- 0.23 0.002% * 0.0014% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1301 (0.73, 0.73, 22.45 ppm): 3 diagonal assignments: * QD2 LEU 104 - QD2 LEU 104 (1.00) kept QG2 VAL 18 - QG2 VAL 18 (0.09) kept QG1 VAL 41 - QG1 VAL 41 (0.01) kept Peak 1302 (4.80, 4.80, 54.18 ppm): 1 diagonal assignment: * HA ASP- 105 - HA ASP- 105 (1.00) kept Peak 1303 (2.23, 4.80, 54.18 ppm): 9 chemical-shift based assignments, quality = 0.946, support = 3.1, residual support = 40.9: * O T HB2 ASP- 105 - HA ASP- 105 2.71 +/- 0.16 99.883% * 99.5527% (0.95 10.00 3.10 40.93) = 100.000% kept HB2 MET 96 - HA ASP- 105 8.94 +/- 0.41 0.083% * 0.0638% (0.61 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA ASP- 105 14.51 +/- 0.43 0.004% * 0.1032% (0.98 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA ASP- 105 11.29 +/- 0.66 0.021% * 0.0184% (0.18 1.00 0.02 0.02) = 0.000% HB VAL 70 - HA ASP- 105 13.80 +/- 0.61 0.006% * 0.0234% (0.22 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA ASP- 105 18.04 +/- 0.59 0.001% * 0.0638% (0.61 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA ASP- 105 22.68 +/- 0.46 0.000% * 0.1050% (1.00 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA ASP- 105 23.66 +/- 0.64 0.000% * 0.0512% (0.49 1.00 0.02 0.02) = 0.000% QG GLN 17 - HA ASP- 105 20.41 +/- 0.54 0.001% * 0.0184% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 4.57 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 = 3.1, residual support = 40.9: * O T HA ASP- 105 - HB2 ASP- 105 2.71 +/- 0.16 99.999% * 99.7814% (0.95 10.00 3.10 40.93) = 100.000% kept HA LEU 80 - HB2 ASP- 105 22.96 +/- 0.61 0.000% * 0.0763% (0.72 1.00 0.02 0.02) = 0.000% HB THR 23 - HB2 ASP- 105 26.19 +/- 0.42 0.000% * 0.0895% (0.85 1.00 0.02 0.02) = 0.000% HA THR 23 - HB2 ASP- 105 25.20 +/- 0.54 0.000% * 0.0374% (0.36 1.00 0.02 0.02) = 0.000% HA ASP- 78 - HB2 ASP- 105 24.10 +/- 0.55 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 1305 (2.23, 2.23, 47.73 ppm): 1 diagonal assignment: * HB2 ASP- 105 - HB2 ASP- 105 (0.89) kept Peak 1306 (5.63, 5.63, 56.31 ppm): 1 diagonal assignment: * HA LYS+ 106 - HA LYS+ 106 (1.00) kept Peak 1307 (1.87, 5.63, 56.31 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 135.7: * O T QB LYS+ 106 - HA LYS+ 106 2.23 +/- 0.14 98.791% * 99.1664% (1.00 10.00 6.31 135.72) = 99.999% kept HB3 ASP- 105 - HA LYS+ 106 4.82 +/- 0.37 1.141% * 0.0860% (0.87 1.00 0.02 19.58) = 0.001% HB ILE 103 - HA LYS+ 106 8.06 +/- 0.53 0.054% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA LYS+ 106 11.69 +/- 0.75 0.006% * 0.0758% (0.76 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA LYS+ 106 12.23 +/- 0.39 0.004% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA LYS+ 106 16.75 +/- 0.52 0.001% * 0.0938% (0.95 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA LYS+ 106 17.62 +/- 0.61 0.000% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA LYS+ 106 17.77 +/- 2.49 0.001% * 0.0758% (0.76 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA LYS+ 106 16.13 +/- 0.58 0.001% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA LYS+ 106 18.72 +/- 0.53 0.000% * 0.0989% (1.00 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA LYS+ 106 19.14 +/- 0.74 0.000% * 0.0828% (0.84 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA LYS+ 106 18.69 +/- 0.33 0.000% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA LYS+ 106 16.10 +/- 0.73 0.001% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 1309 (1.56, 5.63, 56.31 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.02, residual support = 135.7: * O T HG2 LYS+ 106 - HA LYS+ 106 3.57 +/- 0.70 99.483% * 98.2431% (1.00 10.00 5.02 135.72) = 100.000% kept T QG LYS+ 81 - HA LYS+ 106 18.55 +/- 0.50 0.008% * 0.9737% (0.99 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 106 9.41 +/- 0.33 0.451% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - HA LYS+ 106 18.54 +/- 1.08 0.008% * 0.7508% (0.76 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HA LYS+ 106 13.71 +/- 0.96 0.050% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.15 A, kept. Peak 1310 (1.70, 5.63, 56.31 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.8, residual support = 135.7: * T QD LYS+ 106 - HA LYS+ 106 3.88 +/- 0.23 97.889% * 98.5750% (1.00 10.00 4.80 135.72) = 99.997% kept T QD LYS+ 99 - HA LYS+ 106 11.24 +/- 0.41 0.176% * 0.9836% (1.00 10.00 0.02 0.02) = 0.002% QG1 ILE 56 - HA LYS+ 106 8.58 +/- 0.92 1.139% * 0.0480% (0.49 1.00 0.02 0.02) = 0.001% HB3 MET 92 - HA LYS+ 106 12.47 +/- 0.66 0.099% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HA LYS+ 106 12.72 +/- 0.52 0.083% * 0.0932% (0.95 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HA LYS+ 106 10.92 +/- 0.52 0.208% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HA LYS+ 106 12.66 +/- 0.40 0.085% * 0.0716% (0.73 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HA LYS+ 106 11.80 +/- 1.25 0.205% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 106 13.06 +/- 0.31 0.072% * 0.0405% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA LYS+ 106 14.14 +/- 0.70 0.043% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 1311 (2.98, 5.63, 56.31 ppm): 5 chemical-shift based assignments, quality = 0.961, support = 4.83, residual support = 118.0: * T QE LYS+ 106 - HA LYS+ 106 4.26 +/- 0.28 44.068% * 88.3543% (1.00 10.00 5.03 135.72) = 85.860% kept HB2 PHE 97 - HA LYS+ 106 4.10 +/- 0.37 55.810% * 11.4895% (0.73 1.00 3.58 10.40) = 14.140% kept HB3 PHE 60 - HA LYS+ 106 11.86 +/- 1.12 0.101% * 0.0836% (0.95 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HA LYS+ 106 16.63 +/- 0.39 0.012% * 0.0607% (0.69 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HA LYS+ 106 17.30 +/- 0.61 0.010% * 0.0120% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 1312 (5.63, 1.87, 37.27 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 6.31, residual support = 135.7: * O T HA LYS+ 106 - QB LYS+ 106 2.23 +/- 0.14 100.000% *100.0000% (1.00 10.00 6.31 135.72) = 100.000% kept Distance limit 3.29 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 = 5.3, residual support = 135.7: * O T HG2 LYS+ 106 - QB LYS+ 106 2.27 +/- 0.09 99.958% * 98.2431% (1.00 10.00 5.30 135.72) = 100.000% kept T QG LYS+ 81 - QB LYS+ 106 15.98 +/- 0.68 0.001% * 0.9737% (0.99 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QB LYS+ 106 8.56 +/- 0.35 0.037% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QB LYS+ 106 17.45 +/- 0.85 0.001% * 0.7508% (0.76 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QB LYS+ 106 13.06 +/- 0.97 0.003% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 1316 (1.70, 1.87, 37.27 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.07, residual support = 135.7: * O T QD LYS+ 106 - QB LYS+ 106 2.45 +/- 0.20 99.815% * 97.1433% (1.00 10.00 5.07 135.72) = 99.999% kept T QG1 ILE 56 - QB LYS+ 106 8.53 +/- 0.93 0.072% * 0.4728% (0.49 10.00 0.02 0.02) = 0.000% T QD LYS+ 99 - QB LYS+ 106 11.10 +/- 0.38 0.013% * 0.9693% (1.00 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QB LYS+ 106 11.42 +/- 0.43 0.011% * 0.7054% (0.73 10.00 0.02 0.02) = 0.000% HB3 MET 92 - QB LYS+ 106 10.48 +/- 0.71 0.019% * 0.0811% (0.84 1.00 0.02 0.02) = 0.000% T HB2 LEU 123 - QB LYS+ 106 14.60 +/- 0.66 0.003% * 0.4355% (0.45 10.00 0.02 0.02) = 0.000% QD LYS+ 102 - QB LYS+ 106 10.18 +/- 1.31 0.032% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QB LYS+ 106 12.10 +/- 0.76 0.008% * 0.0919% (0.95 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QB LYS+ 106 10.73 +/- 0.50 0.017% * 0.0365% (0.38 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QB LYS+ 106 11.81 +/- 0.41 0.009% * 0.0399% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.66 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 = 1.0, support = 5.3, residual support = 135.7: * T QE LYS+ 106 - QB LYS+ 106 2.31 +/- 0.53 98.116% * 99.1051% (1.00 10.00 5.30 135.72) = 99.986% kept T HB2 PHE 97 - QB LYS+ 106 5.19 +/- 0.41 1.859% * 0.7197% (0.73 10.00 0.02 10.40) = 0.014% HB3 PHE 60 - QB LYS+ 106 12.06 +/- 1.06 0.020% * 0.0937% (0.95 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - QB LYS+ 106 14.94 +/- 0.68 0.003% * 0.0681% (0.69 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - QB LYS+ 106 15.81 +/- 0.75 0.002% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.91 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 = 5.02, residual support = 135.7: * O T HA LYS+ 106 - HG2 LYS+ 106 3.57 +/- 0.70 99.984% * 99.1803% (1.00 10.00 5.02 135.72) = 100.000% kept T HA LYS+ 106 - HG2 LYS+ 33 18.54 +/- 1.08 0.008% * 0.6015% (0.61 10.00 0.02 0.02) = 0.000% T HA LYS+ 106 - QG LYS+ 81 18.55 +/- 0.50 0.008% * 0.2182% (0.22 10.00 0.02 0.02) = 0.000% Distance limit 4.12 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 = 0.727, support = 5.39, residual support = 136.7: * O T QB LYS+ 106 - HG2 LYS+ 106 2.27 +/- 0.09 27.139% * 54.3218% (1.00 10.00 5.30 135.72) = 50.803% kept O T QB LYS+ 33 - HG2 LYS+ 33 2.24 +/- 0.07 29.216% * 31.1646% (0.57 10.00 5.67 156.28) = 31.377% kept O T QB LYS+ 81 - QG LYS+ 81 2.10 +/- 0.03 43.359% * 11.9258% (0.22 10.00 5.16 105.05) = 17.819% kept HB ILE 103 - HG2 LYS+ 106 5.95 +/- 0.66 0.110% * 0.0435% (0.80 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 106 6.53 +/- 0.38 0.052% * 0.0471% (0.87 1.00 0.02 19.58) = 0.000% HB3 GLN 30 - HG2 LYS+ 33 5.85 +/- 0.45 0.102% * 0.0135% (0.25 1.00 0.02 0.13) = 0.000% HB3 GLN 90 - QG LYS+ 81 8.12 +/- 0.65 0.014% * 0.0117% (0.22 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HG2 LYS+ 106 17.57 +/- 1.13 0.000% * 0.5139% (0.95 10.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 LYS+ 106 18.54 +/- 0.98 0.000% * 0.5420% (1.00 10.00 0.02 0.02) = 0.000% T QB LYS+ 106 - HG2 LYS+ 33 17.45 +/- 0.85 0.000% * 0.3294% (0.61 10.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 LYS+ 33 11.43 +/- 1.22 0.002% * 0.0200% (0.37 1.00 0.02 0.02) = 0.000% T QB LYS+ 106 - QG LYS+ 81 15.98 +/- 0.68 0.000% * 0.1195% (0.22 10.00 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 106 14.22 +/- 1.15 0.001% * 0.0415% (0.76 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 LYS+ 33 20.17 +/- 0.59 0.000% * 0.3287% (0.61 10.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 106 12.93 +/- 0.79 0.001% * 0.0151% (0.28 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - QG LYS+ 81 18.06 +/- 0.50 0.000% * 0.1131% (0.21 10.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 33 15.10 +/- 1.61 0.000% * 0.0252% (0.46 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 106 17.40 +/- 1.22 0.000% * 0.0532% (0.98 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QG LYS+ 81 12.12 +/- 1.59 0.002% * 0.0033% (0.06 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 LYS+ 106 17.02 +/- 1.34 0.000% * 0.0223% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 106 20.29 +/- 2.48 0.000% * 0.0415% (0.76 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG2 LYS+ 33 18.21 +/- 0.98 0.000% * 0.0264% (0.49 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 LYS+ 106 19.05 +/- 0.78 0.000% * 0.0329% (0.61 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 33 19.12 +/- 1.52 0.000% * 0.0286% (0.53 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 106 21.54 +/- 1.26 0.000% * 0.0454% (0.84 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QG LYS+ 81 14.88 +/- 0.37 0.000% * 0.0049% (0.09 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG LYS+ 81 17.19 +/- 1.31 0.000% * 0.0100% (0.18 1.00 0.02 0.02) = 0.000% HB ILE 56 - QG LYS+ 81 17.18 +/- 1.04 0.000% * 0.0091% (0.17 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 106 19.27 +/- 1.07 0.000% * 0.0084% (0.15 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 33 23.69 +/- 1.12 0.000% * 0.0252% (0.46 1.00 0.02 0.02) = 0.000% HB ILE 103 - QG LYS+ 81 20.98 +/- 0.67 0.000% * 0.0096% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 33 26.57 +/- 0.63 0.000% * 0.0323% (0.59 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QG LYS+ 81 22.57 +/- 0.61 0.000% * 0.0104% (0.19 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 33 27.00 +/- 1.72 0.000% * 0.0275% (0.51 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 33 24.63 +/- 1.05 0.000% * 0.0092% (0.17 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 33 23.91 +/- 1.44 0.000% * 0.0051% (0.09 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QG LYS+ 81 27.22 +/- 0.97 0.000% * 0.0091% (0.17 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG LYS+ 81 27.25 +/- 0.27 0.000% * 0.0072% (0.13 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG LYS+ 81 22.33 +/- 0.78 0.000% * 0.0018% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.48 A violated in 0 structures by 0.00 A, kept. Peak 1327 (1.56, 1.56, 25.37 ppm): 3 diagonal assignments: * HG2 LYS+ 106 - HG2 LYS+ 106 (1.00) kept HG2 LYS+ 33 - HG2 LYS+ 33 (0.46) kept QG LYS+ 81 - QG LYS+ 81 (0.22) kept Peak 1328 (1.70, 1.56, 25.37 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 4.1, residual support = 135.7: * O T QD LYS+ 106 - HG2 LYS+ 106 2.36 +/- 0.10 99.882% * 96.6493% (1.00 10.00 4.10 135.72) = 100.000% kept T QD LYS+ 99 - HG2 LYS+ 106 11.83 +/- 0.40 0.007% * 0.9643% (1.00 10.00 0.02 0.02) = 0.000% T QD LYS+ 99 - HG2 LYS+ 33 13.54 +/- 1.71 0.004% * 0.5849% (0.61 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 LYS+ 33 9.34 +/- 0.55 0.030% * 0.0554% (0.57 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HG2 LYS+ 106 10.21 +/- 1.38 0.028% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - HG2 LYS+ 106 11.04 +/- 1.27 0.012% * 0.0470% (0.49 1.00 0.02 0.02) = 0.000% T QD LYS+ 106 - HG2 LYS+ 33 18.37 +/- 1.57 0.001% * 0.5862% (0.61 10.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG2 LYS+ 106 11.31 +/- 0.41 0.009% * 0.0363% (0.38 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 106 13.35 +/- 0.78 0.003% * 0.0807% (0.84 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 LYS+ 106 14.21 +/- 1.23 0.003% * 0.0914% (0.95 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HG2 LYS+ 106 14.21 +/- 0.58 0.002% * 0.0702% (0.73 1.00 0.02 0.02) = 0.000% T QD LYS+ 106 - QG LYS+ 81 17.19 +/- 1.19 0.001% * 0.2127% (0.22 10.00 0.02 0.02) = 0.000% HB3 MET 92 - QG LYS+ 81 12.83 +/- 1.08 0.005% * 0.0178% (0.18 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 106 14.93 +/- 0.88 0.002% * 0.0397% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QG LYS+ 81 13.38 +/- 0.23 0.003% * 0.0201% (0.21 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG2 LYS+ 33 14.59 +/- 1.57 0.002% * 0.0220% (0.23 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 106 16.58 +/- 0.82 0.001% * 0.0433% (0.45 1.00 0.02 0.02) = 0.000% T QD LYS+ 99 - QG LYS+ 81 23.48 +/- 0.66 0.000% * 0.2122% (0.22 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - QG LYS+ 81 13.91 +/- 0.63 0.003% * 0.0087% (0.09 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - QG LYS+ 81 15.51 +/- 0.62 0.001% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HG2 LYS+ 33 16.99 +/- 1.21 0.001% * 0.0146% (0.15 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - HG2 LYS+ 33 19.60 +/- 1.06 0.000% * 0.0285% (0.30 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 33 21.14 +/- 2.01 0.000% * 0.0263% (0.27 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 33 25.17 +/- 0.86 0.000% * 0.0490% (0.51 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 33 24.19 +/- 1.02 0.000% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - QG LYS+ 81 22.97 +/- 0.85 0.000% * 0.0154% (0.16 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HG2 LYS+ 33 29.64 +/- 1.13 0.000% * 0.0426% (0.44 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QG LYS+ 81 22.26 +/- 1.19 0.000% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QG LYS+ 81 24.53 +/- 0.52 0.000% * 0.0080% (0.08 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QG LYS+ 81 28.65 +/- 0.84 0.000% * 0.0095% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 2.54 A violated in 0 structures by 0.00 A, kept. Peak 1329 (2.98, 1.56, 25.37 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 4.32, residual support = 135.7: * O T QE LYS+ 106 - HG2 LYS+ 106 2.58 +/- 0.31 98.566% * 98.7341% (1.00 10.00 4.32 135.72) = 99.999% kept HB2 PHE 97 - HG2 LYS+ 106 5.85 +/- 0.68 1.191% * 0.0717% (0.73 1.00 0.02 10.40) = 0.001% HB2 ASN 35 - HG2 LYS+ 33 7.85 +/- 0.72 0.169% * 0.0081% (0.08 1.00 0.02 0.63) = 0.000% HB3 TRP 27 - HG2 LYS+ 33 11.13 +/- 0.61 0.021% * 0.0411% (0.42 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HG2 LYS+ 106 14.79 +/- 2.01 0.006% * 0.0934% (0.95 1.00 0.02 0.02) = 0.000% T QE LYS+ 106 - HG2 LYS+ 33 18.99 +/- 1.50 0.001% * 0.5988% (0.61 10.00 0.02 0.02) = 0.000% HB3 TRP 27 - QG LYS+ 81 10.11 +/- 0.33 0.034% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% T QE LYS+ 106 - QG LYS+ 81 16.68 +/- 1.59 0.002% * 0.2172% (0.22 10.00 0.02 0.02) = 0.000% HB3 TRP 27 - HG2 LYS+ 106 17.23 +/- 1.31 0.002% * 0.0678% (0.69 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HG2 LYS+ 33 17.28 +/- 1.58 0.002% * 0.0566% (0.57 1.00 0.02 0.02) = 0.000% HB2 PHE 97 - HG2 LYS+ 33 16.32 +/- 1.35 0.002% * 0.0435% (0.44 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - QG LYS+ 81 16.78 +/- 0.72 0.002% * 0.0206% (0.21 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG2 LYS+ 106 17.14 +/- 1.04 0.002% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% HB2 PHE 97 - QG LYS+ 81 20.62 +/- 0.44 0.000% * 0.0158% (0.16 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - QG LYS+ 81 21.41 +/- 0.57 0.000% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 1330 (5.63, 1.70, 30.09 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 4.8, residual support = 135.7: * T HA LYS+ 106 - QD LYS+ 106 3.88 +/- 0.23 99.820% * 99.1942% (0.99 10.00 4.80 135.72) = 99.999% kept T HA LYS+ 106 - QD LYS+ 99 11.24 +/- 0.41 0.180% * 0.8058% (0.81 10.00 0.02 0.02) = 0.001% Distance limit 4.79 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 = 5.07, residual support = 135.7: * O T QB LYS+ 106 - QD LYS+ 106 2.45 +/- 0.20 96.899% * 96.5416% (0.99 10.00 5.07 135.72) = 99.997% kept HB ILE 103 - QD LYS+ 106 5.60 +/- 1.21 1.735% * 0.0773% (0.79 1.00 0.02 0.02) = 0.001% HB3 ASP- 105 - QD LYS+ 106 6.11 +/- 0.86 0.914% * 0.0837% (0.86 1.00 0.02 19.58) = 0.001% HB3 LYS+ 38 - QD LYS+ 99 7.27 +/- 0.95 0.282% * 0.0476% (0.49 1.00 0.02 0.02) = 0.000% T QB LYS+ 106 - QD LYS+ 99 11.10 +/- 0.38 0.013% * 0.7842% (0.81 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QD LYS+ 99 8.35 +/- 0.66 0.076% * 0.0680% (0.70 1.00 0.02 0.02) = 0.000% T HB ILE 56 - QD LYS+ 106 12.92 +/- 0.92 0.005% * 0.7378% (0.76 10.00 0.02 0.02) = 0.000% HB ILE 103 - QD LYS+ 99 9.62 +/- 0.32 0.029% * 0.0628% (0.64 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QD LYS+ 99 11.45 +/- 1.71 0.017% * 0.0599% (0.62 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QD LYS+ 99 12.02 +/- 1.00 0.010% * 0.0742% (0.76 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 106 11.79 +/- 0.84 0.009% * 0.0268% (0.28 1.00 0.02 0.02) = 0.000% T HB ILE 56 - QD LYS+ 99 19.76 +/- 0.73 0.000% * 0.5993% (0.62 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD LYS+ 106 15.74 +/- 1.36 0.001% * 0.0946% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QD LYS+ 106 16.48 +/- 1.22 0.001% * 0.0913% (0.94 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD LYS+ 106 17.01 +/- 1.21 0.001% * 0.0963% (0.99 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QD LYS+ 99 15.11 +/- 0.92 0.002% * 0.0322% (0.33 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QD LYS+ 106 16.11 +/- 1.54 0.001% * 0.0397% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QD LYS+ 106 18.76 +/- 2.32 0.001% * 0.0738% (0.76 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QD LYS+ 106 17.64 +/- 1.07 0.001% * 0.0586% (0.60 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD LYS+ 106 19.54 +/- 0.74 0.000% * 0.0806% (0.83 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QD LYS+ 106 17.52 +/- 0.89 0.001% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD LYS+ 99 23.48 +/- 0.64 0.000% * 0.0782% (0.80 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD LYS+ 99 25.81 +/- 0.79 0.000% * 0.0769% (0.79 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD LYS+ 99 25.65 +/- 1.04 0.000% * 0.0655% (0.67 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 99 21.77 +/- 0.67 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QD LYS+ 99 20.06 +/- 0.82 0.000% * 0.0121% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 2.65 A violated in 0 structures by 0.01 A, kept. Peak 1333 (1.56, 1.70, 30.09 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 4.1, residual support = 135.7: * O T HG2 LYS+ 106 - QD LYS+ 106 2.36 +/- 0.10 99.951% * 96.1045% (0.99 10.00 4.10 135.72) = 100.000% kept T HG2 LYS+ 106 - QD LYS+ 99 11.83 +/- 0.40 0.007% * 0.7807% (0.81 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QD LYS+ 99 13.54 +/- 1.71 0.004% * 0.5966% (0.62 10.00 0.02 0.02) = 0.000% T QG LYS+ 81 - QD LYS+ 106 17.19 +/- 1.19 0.001% * 0.9525% (0.98 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 106 9.62 +/- 1.35 0.033% * 0.0148% (0.15 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QD LYS+ 106 18.37 +/- 1.57 0.001% * 0.7345% (0.76 10.00 0.02 0.02) = 0.000% T QG LYS+ 81 - QD LYS+ 99 23.48 +/- 0.66 0.000% * 0.7738% (0.80 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD LYS+ 106 14.95 +/- 1.26 0.002% * 0.0168% (0.17 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 99 18.42 +/- 0.55 0.000% * 0.0120% (0.12 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD LYS+ 99 19.00 +/- 0.92 0.000% * 0.0137% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.02 A, kept. Peak 1334 (1.70, 1.70, 30.09 ppm): 2 diagonal assignments: * QD LYS+ 106 - QD LYS+ 106 (1.00) kept QD LYS+ 99 - QD LYS+ 99 (0.80) kept Peak 1335 (2.98, 1.70, 30.09 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 3.21, residual support = 135.7: * O T QE LYS+ 106 - QD LYS+ 106 2.09 +/- 0.03 99.727% * 98.7514% (0.99 10.00 3.21 135.72) = 100.000% kept HB2 PHE 97 - QD LYS+ 106 5.92 +/- 0.43 0.210% * 0.0717% (0.72 1.00 0.02 10.40) = 0.000% HB2 PHE 97 - QD LYS+ 99 7.61 +/- 0.60 0.050% * 0.0583% (0.58 1.00 0.02 0.02) = 0.000% T QE LYS+ 106 - QD LYS+ 99 11.92 +/- 1.00 0.004% * 0.8022% (0.81 10.00 0.02 0.02) = 0.000% HB3 PHE 60 - QD LYS+ 106 13.88 +/- 1.16 0.001% * 0.0934% (0.94 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - QD LYS+ 99 11.13 +/- 1.08 0.006% * 0.0109% (0.11 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - QD LYS+ 106 16.23 +/- 1.61 0.001% * 0.0678% (0.68 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - QD LYS+ 99 16.57 +/- 1.15 0.000% * 0.0759% (0.76 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - QD LYS+ 99 18.52 +/- 0.91 0.000% * 0.0551% (0.55 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - QD LYS+ 106 16.05 +/- 1.26 0.001% * 0.0134% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 1336 (5.63, 2.98, 42.19 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 5.03, residual support = 135.7: * T HA LYS+ 106 - QE LYS+ 106 4.26 +/- 0.28 100.000% *100.0000% (1.00 10.00 5.03 135.72) = 100.000% kept Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 1337 (1.87, 2.98, 42.19 ppm): 13 chemical-shift based assignments, quality = 0.997, support = 5.25, residual support = 132.7: * T QB LYS+ 106 - QE LYS+ 106 2.31 +/- 0.53 96.123% * 53.3343% (1.00 10.00 5.30 135.72) = 97.393% kept T HB3 ASP- 105 - QE LYS+ 106 6.85 +/- 1.15 2.965% * 46.2637% (0.87 10.00 3.45 19.58) = 2.606% kept HB ILE 103 - QE LYS+ 106 6.53 +/- 0.89 0.884% * 0.0427% (0.80 1.00 0.02 0.02) = 0.001% HB ILE 56 - QE LYS+ 106 12.49 +/- 1.05 0.007% * 0.0408% (0.76 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QE LYS+ 106 10.85 +/- 1.28 0.011% * 0.0148% (0.28 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QE LYS+ 106 14.84 +/- 1.56 0.002% * 0.0523% (0.98 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QE LYS+ 106 17.04 +/- 1.12 0.001% * 0.0505% (0.95 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QE LYS+ 106 16.50 +/- 1.53 0.001% * 0.0532% (1.00 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QE LYS+ 106 19.51 +/- 2.24 0.001% * 0.0408% (0.76 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QE LYS+ 106 18.65 +/- 1.09 0.001% * 0.0323% (0.61 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QE LYS+ 106 16.47 +/- 1.45 0.001% * 0.0219% (0.41 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QE LYS+ 106 19.01 +/- 1.16 0.001% * 0.0445% (0.84 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QE LYS+ 106 17.47 +/- 0.89 0.001% * 0.0082% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.02 A, kept. Peak 1339 (1.56, 2.98, 42.19 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.32, residual support = 135.7: * O T HG2 LYS+ 106 - QE LYS+ 106 2.58 +/- 0.31 99.902% * 98.2431% (1.00 10.00 4.32 135.72) = 100.000% kept T QG LYS+ 81 - QE LYS+ 106 16.68 +/- 1.59 0.002% * 0.9737% (0.99 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QE LYS+ 106 9.07 +/- 1.17 0.091% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QE LYS+ 106 18.99 +/- 1.50 0.001% * 0.7508% (0.76 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QE LYS+ 106 14.77 +/- 1.38 0.004% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.01 A, kept. Peak 1340 (1.70, 2.98, 42.19 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 3.21, residual support = 135.7: * O T QD LYS+ 106 - QE LYS+ 106 2.09 +/- 0.03 99.949% * 98.5861% (0.99 10.00 3.21 135.72) = 100.000% kept T QD LYS+ 99 - QE LYS+ 106 11.92 +/- 1.00 0.004% * 0.9925% (1.00 10.00 0.02 0.02) = 0.000% QG1 ILE 56 - QE LYS+ 106 9.80 +/- 1.19 0.012% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QE LYS+ 106 11.19 +/- 1.28 0.005% * 0.0760% (0.76 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QE LYS+ 106 10.06 +/- 1.56 0.018% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - QE LYS+ 106 11.64 +/- 1.34 0.004% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QE LYS+ 106 11.67 +/- 0.99 0.004% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 106 13.81 +/- 1.28 0.002% * 0.0892% (0.90 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 106 12.93 +/- 1.03 0.002% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 106 15.73 +/- 0.95 0.001% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 0 structures by 0.00 A, kept. Peak 1341 (2.98, 2.98, 42.19 ppm): 1 diagonal assignment: * QE LYS+ 106 - QE LYS+ 106 (1.00) kept Peak 1342 (4.48, 4.48, 62.32 ppm): 1 diagonal assignment: * HA VAL 107 - HA VAL 107 (1.00) kept Peak 1343 (2.40, 4.48, 62.32 ppm): 7 chemical-shift based assignments, quality = 0.726, support = 3.31, residual support = 55.1: * O T HB VAL 107 - HA VAL 107 3.00 +/- 0.02 99.773% * 99.6302% (0.73 10.00 3.31 55.05) = 100.000% kept QE LYS+ 112 - HA VAL 107 10.02 +/- 0.79 0.087% * 0.0423% (0.31 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HA VAL 107 9.39 +/- 0.21 0.108% * 0.0186% (0.14 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HA VAL 107 11.76 +/- 0.51 0.029% * 0.0423% (0.31 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HA VAL 107 20.38 +/- 0.53 0.001% * 0.1049% (0.76 1.00 0.02 0.02) = 0.000% QG GLN 32 - HA VAL 107 21.78 +/- 0.69 0.001% * 0.1345% (0.98 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HA VAL 107 19.83 +/- 0.66 0.001% * 0.0272% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 1344 (4.48, 2.40, 36.05 ppm): 6 chemical-shift based assignments, quality = 0.726, support = 3.31, residual support = 55.1: * O T HA VAL 107 - HB VAL 107 3.00 +/- 0.02 98.694% * 99.7511% (0.73 10.00 3.31 55.05) = 100.000% kept HA ALA 110 - HB VAL 107 6.30 +/- 0.45 1.276% * 0.0308% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 91 - HB VAL 107 14.43 +/- 0.32 0.008% * 0.0963% (0.70 1.00 0.02 0.02) = 0.000% HA PRO 52 - HB VAL 107 12.90 +/- 0.47 0.016% * 0.0197% (0.14 1.00 0.02 0.02) = 0.000% HA TRP 27 - HB VAL 107 17.91 +/- 0.32 0.002% * 0.0799% (0.58 1.00 0.02 0.02) = 0.000% HA GLN 90 - HB VAL 107 16.70 +/- 0.61 0.003% * 0.0222% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 3.75 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 +/- 0.36 99.579% * 99.4465% (1.00 10.00 3.30 60.31) = 100.000% kept HB2 PRO 93 - HA VAL 108 7.03 +/- 0.56 0.404% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA VAL 108 12.97 +/- 0.62 0.010% * 0.0918% (0.92 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA VAL 108 14.40 +/- 0.67 0.005% * 0.0986% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA VAL 108 19.10 +/- 0.51 0.001% * 0.0918% (0.92 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA VAL 108 20.79 +/- 0.75 0.001% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA VAL 108 22.79 +/- 0.24 0.000% * 0.0863% (0.87 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA VAL 108 22.42 +/- 0.84 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HA VAL 108 34.68 +/- 2.77 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 1348 (0.89, 4.56, 62.51 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 60.3: * O T QG1 VAL 108 - HA VAL 108 2.59 +/- 0.05 99.975% * 99.8607% (1.00 10.00 3.97 60.31) = 100.000% kept HB3 LEU 63 - HA VAL 108 12.99 +/- 0.66 0.007% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% QD1 LEU 40 - HA VAL 108 12.66 +/- 0.45 0.008% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HA VAL 108 12.63 +/- 1.01 0.008% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% QD2 LEU 67 - HA VAL 108 16.59 +/- 1.66 0.002% * 0.0175% (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 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 99.926% * 99.7938% (1.00 10.00 3.30 60.31) = 100.000% kept QD1 ILE 119 - HA VAL 108 10.24 +/- 0.34 0.044% * 0.0725% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HA VAL 108 13.41 +/- 0.19 0.009% * 0.0963% (0.97 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HA VAL 108 11.58 +/- 0.73 0.021% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.14 A, kept. Peak 1350 (4.56, 2.05, 32.95 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.3, residual support = 60.3: * O T HA VAL 108 - HB VAL 108 2.67 +/- 0.36 97.551% * 99.8175% (1.00 10.00 3.30 60.31) = 99.999% kept HA1 GLY 109 - HB VAL 108 5.33 +/- 0.29 2.437% * 0.0308% (0.31 1.00 0.02 8.19) = 0.001% HA ALA 47 - HB VAL 108 13.85 +/- 1.28 0.005% * 0.0978% (0.98 1.00 0.02 0.02) = 0.000% HA CYS 50 - HB VAL 108 13.66 +/- 0.90 0.006% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HA TRP 49 - HB VAL 108 17.71 +/- 1.10 0.001% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 1351 (2.05, 2.05, 32.95 ppm): 1 diagonal assignment: * HB VAL 108 - HB VAL 108 (1.00) kept Peak 1352 (0.89, 2.05, 32.95 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 60.3: * O T QG1 VAL 108 - HB VAL 108 2.13 +/- 0.01 99.995% * 99.8607% (1.00 10.00 3.44 60.31) = 100.000% kept QD1 LEU 40 - HB VAL 108 12.90 +/- 0.48 0.002% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HB VAL 108 14.38 +/- 0.70 0.001% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HB VAL 108 14.05 +/- 1.27 0.001% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% QD2 LEU 67 - HB VAL 108 17.51 +/- 1.84 0.000% * 0.0175% (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 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 60.31) = 100.000% kept T QD1 ILE 119 - HB VAL 108 11.64 +/- 0.34 0.004% * 0.7200% (0.73 10.00 0.02 0.02) = 0.000% HB2 LEU 104 - HB VAL 108 12.85 +/- 0.16 0.002% * 0.0957% (0.97 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB VAL 108 13.61 +/- 0.62 0.002% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 1354 (4.56, 0.89, 21.81 ppm): 5 chemical-shift based assignments, quality = 0.993, support = 3.96, residual support = 59.8: * O T HA VAL 108 - QG1 VAL 108 2.59 +/- 0.05 82.005% * 95.2153% (1.00 10.00 3.97 60.31) = 98.944% kept HA1 GLY 109 - QG1 VAL 108 3.35 +/- 0.09 17.951% * 4.6400% (0.31 1.00 3.16 8.19) = 1.056% kept HA ALA 47 - QG1 VAL 108 10.77 +/- 0.70 0.017% * 0.0933% (0.98 1.00 0.02 0.02) = 0.000% HA CYS 50 - QG1 VAL 108 10.34 +/- 0.62 0.022% * 0.0325% (0.34 1.00 0.02 0.02) = 0.000% HA TRP 49 - QG1 VAL 108 13.66 +/- 0.81 0.004% * 0.0188% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 1355 (2.05, 0.89, 21.81 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 60.3: * O T HB VAL 108 - QG1 VAL 108 2.13 +/- 0.01 99.928% * 99.4465% (1.00 10.00 3.44 60.31) = 100.000% kept HB2 PRO 93 - QG1 VAL 108 7.33 +/- 0.58 0.068% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HB ILE 119 - QG1 VAL 108 13.16 +/- 0.52 0.002% * 0.0918% (0.92 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - QG1 VAL 108 13.49 +/- 0.60 0.002% * 0.0986% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QG1 VAL 108 17.46 +/- 0.56 0.000% * 0.0918% (0.92 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - QG1 VAL 108 18.78 +/- 0.73 0.000% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QG1 VAL 108 20.10 +/- 0.25 0.000% * 0.0863% (0.87 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QG1 VAL 108 21.16 +/- 0.74 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HG2 MET 11 - QG1 VAL 108 31.19 +/- 2.35 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 1356 (0.89, 0.89, 21.81 ppm): 1 diagonal assignment: * QG1 VAL 108 - QG1 VAL 108 (1.00) kept Peak 1357 (1.03, 0.89, 21.81 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 60.3: * O T QG2 VAL 108 - QG1 VAL 108 2.07 +/- 0.05 99.989% * 99.7938% (1.00 10.00 3.44 60.31) = 100.000% kept QD1 ILE 119 - QG1 VAL 108 10.64 +/- 0.28 0.006% * 0.0725% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - QG1 VAL 108 12.55 +/- 0.16 0.002% * 0.0963% (0.97 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QG1 VAL 108 11.42 +/- 0.52 0.004% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 1358 (4.56, 1.03, 20.80 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 3.29, residual support = 60.2: * O T HA VAL 108 - QG2 VAL 108 2.61 +/- 0.49 95.422% * 96.3202% (1.00 10.00 3.30 60.31) = 99.826% kept HA1 GLY 109 - QG2 VAL 108 5.05 +/- 0.44 4.546% * 3.5335% (0.31 1.00 2.38 8.19) = 0.174% HA ALA 47 - QG2 VAL 108 11.62 +/- 0.91 0.014% * 0.0944% (0.98 1.00 0.02 0.02) = 0.000% HA CYS 50 - QG2 VAL 108 11.69 +/- 0.79 0.014% * 0.0329% (0.34 1.00 0.02 0.02) = 0.000% HA TRP 49 - QG2 VAL 108 15.04 +/- 0.98 0.003% * 0.0191% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.06 A, kept. Peak 1359 (2.05, 1.03, 20.80 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 60.3: * O T HB VAL 108 - QG2 VAL 108 2.13 +/- 0.01 99.949% * 98.6316% (1.00 10.00 3.00 60.31) = 100.000% kept HB2 PRO 93 - QG2 VAL 108 7.99 +/- 0.84 0.045% * 0.0790% (0.80 1.00 0.02 0.02) = 0.000% T HB ILE 119 - QG2 VAL 108 11.83 +/- 0.50 0.004% * 0.9105% (0.92 10.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - QG2 VAL 108 14.41 +/- 0.63 0.001% * 0.0978% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QG2 VAL 108 15.96 +/- 1.03 0.001% * 0.0910% (0.92 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QG2 VAL 108 17.82 +/- 0.39 0.000% * 0.0856% (0.87 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - QG2 VAL 108 17.44 +/- 1.32 0.000% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QG2 VAL 108 19.46 +/- 1.05 0.000% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HG2 MET 11 - QG2 VAL 108 29.74 +/- 2.51 0.000% * 0.0133% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 1360 (0.89, 1.03, 20.80 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 60.3: * O T QG1 VAL 108 - QG2 VAL 108 2.07 +/- 0.05 99.985% * 99.8607% (1.00 10.00 3.44 60.31) = 100.000% kept QD1 LEU 40 - QG2 VAL 108 10.38 +/- 0.58 0.007% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - QG2 VAL 108 11.77 +/- 0.68 0.003% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - QG2 VAL 108 11.56 +/- 1.23 0.004% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% QD2 LEU 67 - QG2 VAL 108 14.29 +/- 1.44 0.001% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.64 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 = 8.94: * O T HA2 GLY 109 - HA1 GLY 109 1.75 +/- 0.00 99.999% * 98.9563% (1.00 10.00 2.00 8.94) = 100.000% kept T HB2 TRP 49 - HA1 GLY 109 14.99 +/- 1.15 0.000% * 0.7924% (0.80 10.00 0.02 0.02) = 0.000% HA THR 118 - HA1 GLY 109 13.13 +/- 0.25 0.001% * 0.0858% (0.87 1.00 0.02 0.02) = 0.000% HA ALA 84 - HA1 GLY 109 14.63 +/- 0.76 0.000% * 0.0936% (0.95 1.00 0.02 0.02) = 0.000% HA ILE 119 - HA1 GLY 109 14.82 +/- 0.30 0.000% * 0.0719% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 2.89 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 = 8.94: * O T HA1 GLY 109 - HA2 GLY 109 1.75 +/- 0.00 99.626% * 97.8789% (1.00 10.00 2.00 8.94) = 100.000% kept HA VAL 108 - HA2 GLY 109 4.46 +/- 0.04 0.369% * 0.0302% (0.31 1.00 0.02 8.19) = 0.000% T HA CYS 50 - HA2 GLY 109 10.04 +/- 1.10 0.003% * 0.9766% (1.00 10.00 0.02 0.02) = 0.000% T HA TRP 49 - HA2 GLY 109 14.15 +/- 1.23 0.000% * 0.9446% (0.97 10.00 0.02 0.02) = 0.000% HA ALA 47 - HA2 GLY 109 12.31 +/- 0.97 0.001% * 0.0402% (0.41 1.00 0.02 0.02) = 0.000% HA CYS 21 - HA2 GLY 109 21.85 +/- 0.56 0.000% * 0.0818% (0.84 1.00 0.02 0.02) = 0.000% HA LYS+ 102 - HA2 GLY 109 21.54 +/- 0.46 0.000% * 0.0476% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 1365 (3.67, 3.67, 43.34 ppm): 1 diagonal assignment: * HA2 GLY 109 - HA2 GLY 109 (1.00) kept Peak 1366 (4.46, 4.46, 51.13 ppm): 1 diagonal assignment: * HA ALA 110 - HA ALA 110 (1.00) kept Peak 1367 (1.42, 4.46, 51.13 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 1.31, residual support = 9.58: * O T QB ALA 110 - HA ALA 110 2.13 +/- 0.02 99.987% * 97.7122% (1.00 10.00 1.31 9.58) = 100.000% kept T QB ALA 61 - HA ALA 110 10.61 +/- 0.49 0.007% * 1.3807% (0.92 10.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA ALA 110 13.59 +/- 0.82 0.002% * 0.0787% (0.53 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HA ALA 110 14.12 +/- 0.95 0.001% * 0.0907% (0.61 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA ALA 110 14.68 +/- 0.69 0.001% * 0.0728% (0.49 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA ALA 110 17.48 +/- 1.06 0.000% * 0.1027% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 80 - HA ALA 110 18.60 +/- 0.96 0.000% * 0.1492% (1.00 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HA ALA 110 18.69 +/- 1.77 0.000% * 0.1198% (0.80 1.00 0.02 0.02) = 0.000% HG LEU 73 - HA ALA 110 16.99 +/- 0.48 0.000% * 0.0615% (0.41 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HA ALA 110 20.72 +/- 0.55 0.000% * 0.1482% (0.99 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA ALA 110 16.52 +/- 0.29 0.000% * 0.0373% (0.25 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA ALA 110 23.04 +/- 1.75 0.000% * 0.0462% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 1368 (4.46, 1.42, 18.06 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 1.31, residual support = 9.58: * O T HA ALA 110 - QB ALA 110 2.13 +/- 0.02 99.398% * 98.1992% (1.00 10.00 1.31 9.58) = 99.999% kept HA PHE 55 - QB ALA 110 5.44 +/- 0.71 0.485% * 0.1304% (0.87 1.00 0.02 0.55) = 0.001% T HA ALA 110 - QB ALA 61 10.61 +/- 0.49 0.007% * 1.1123% (0.74 10.00 0.02 0.02) = 0.000% HA PHE 55 - QB ALA 61 8.63 +/- 1.10 0.028% * 0.0965% (0.64 1.00 0.02 0.02) = 0.000% HA VAL 107 - QB ALA 110 7.52 +/- 0.20 0.052% * 0.0464% (0.31 1.00 0.02 0.02) = 0.000% HA ALA 91 - QB ALA 110 8.95 +/- 0.33 0.019% * 0.0297% (0.20 1.00 0.02 0.02) = 0.000% HA GLN 90 - QB ALA 110 11.88 +/- 0.51 0.003% * 0.1473% (0.98 1.00 0.02 0.02) = 0.000% HA VAL 42 - QB ALA 61 11.97 +/- 0.38 0.003% * 0.0309% (0.21 1.00 0.02 0.02) = 0.000% HA VAL 107 - QB ALA 61 13.03 +/- 0.39 0.002% * 0.0343% (0.23 1.00 0.02 0.02) = 0.000% HA VAL 42 - QB ALA 110 13.52 +/- 0.45 0.002% * 0.0418% (0.28 1.00 0.02 0.02) = 0.000% HA GLN 90 - QB ALA 61 18.19 +/- 0.89 0.000% * 0.1090% (0.73 1.00 0.02 0.02) = 0.000% HA ALA 91 - QB ALA 61 15.90 +/- 1.20 0.001% * 0.0220% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.73 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 = 315.4: * O T HB2 LYS+ 111 - HA LYS+ 111 2.62 +/- 0.08 97.367% * 98.9314% (1.00 10.00 7.98 315.41) = 99.998% kept QB GLU- 114 - HA LYS+ 111 5.13 +/- 0.70 2.616% * 0.0560% (0.57 1.00 0.02 2.08) = 0.002% HB ILE 119 - HA LYS+ 111 11.35 +/- 0.62 0.016% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HA LYS+ 111 26.50 +/- 0.77 0.000% * 0.4816% (0.49 10.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA LYS+ 111 22.40 +/- 1.19 0.000% * 0.0981% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA LYS+ 111 23.65 +/- 1.26 0.000% * 0.0858% (0.87 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA LYS+ 111 24.33 +/- 0.82 0.000% * 0.0981% (0.99 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA LYS+ 111 22.65 +/- 0.43 0.000% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA LYS+ 111 22.79 +/- 2.13 0.000% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA LYS+ 111 24.78 +/- 0.46 0.000% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA LYS+ 111 31.45 +/- 0.30 0.000% * 0.0887% (0.90 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA LYS+ 111 27.98 +/- 0.27 0.000% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 1372 (1.33, 4.53, 54.74 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 7.31, residual support = 315.4: * O T HG2 LYS+ 111 - HA LYS+ 111 3.57 +/- 0.09 99.140% * 99.2615% (1.00 10.00 7.31 315.41) = 100.000% kept HB3 PRO 93 - HA LYS+ 111 8.34 +/- 0.72 0.718% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA LYS+ 111 13.36 +/- 0.80 0.039% * 0.0721% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA LYS+ 111 13.87 +/- 0.87 0.032% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HA LYS+ 111 13.36 +/- 0.54 0.037% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 88 - HA LYS+ 111 16.34 +/- 0.55 0.011% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 111 16.46 +/- 0.64 0.011% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA LYS+ 111 19.30 +/- 0.51 0.004% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 111 19.14 +/- 0.35 0.004% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA LYS+ 111 21.91 +/- 0.59 0.002% * 0.0916% (0.92 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA LYS+ 111 24.08 +/- 0.46 0.001% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HA LYS+ 111 25.53 +/- 0.46 0.001% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA LYS+ 111 31.24 +/- 0.41 0.000% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.14 A, kept. Peak 1373 (1.22, 4.53, 54.74 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 7.31, residual support = 315.4: * O T HG3 LYS+ 111 - HA LYS+ 111 2.32 +/- 0.15 99.827% * 99.3524% (1.00 10.00 7.31 315.41) = 100.000% kept HD2 LYS+ 112 - HA LYS+ 111 7.10 +/- 0.60 0.171% * 0.0373% (0.38 1.00 0.02 26.58) = 0.000% T HG2 LYS+ 74 - HA LYS+ 111 16.87 +/- 0.79 0.001% * 0.3729% (0.38 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - HA LYS+ 111 17.09 +/- 0.90 0.001% * 0.0985% (0.99 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HA LYS+ 111 23.18 +/- 0.36 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA LYS+ 111 23.81 +/- 0.70 0.000% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA LYS+ 111 23.66 +/- 0.52 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA LYS+ 111 24.54 +/- 0.52 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 1374 (1.69, 4.53, 54.74 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 315.4: * T HD2 LYS+ 111 - HA LYS+ 111 3.01 +/- 0.25 99.676% * 98.3525% (1.00 10.00 6.21 315.41) = 100.000% kept HG3 PRO 93 - HA LYS+ 111 8.82 +/- 0.65 0.186% * 0.0853% (0.87 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HA LYS+ 111 9.90 +/- 0.80 0.094% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HA LYS+ 111 12.17 +/- 1.23 0.034% * 0.0714% (0.73 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HA LYS+ 111 21.92 +/- 1.36 0.001% * 0.6756% (0.69 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 111 17.93 +/- 0.89 0.003% * 0.1518% (0.15 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA LYS+ 111 18.07 +/- 0.74 0.003% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HA LYS+ 111 20.03 +/- 0.34 0.001% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HA LYS+ 111 20.36 +/- 0.55 0.001% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 111 28.52 +/- 0.37 0.000% * 0.3036% (0.31 10.00 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 111 21.39 +/- 0.77 0.001% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.02 A, kept. Peak 1375 (1.64, 4.53, 54.74 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 315.4: * T HD3 LYS+ 111 - HA LYS+ 111 4.14 +/- 0.03 99.352% * 98.5544% (1.00 10.00 6.21 315.41) = 99.999% kept QB ALA 57 - HA LYS+ 111 10.11 +/- 0.46 0.491% * 0.0983% (1.00 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 111 17.93 +/- 0.89 0.016% * 0.2457% (0.25 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LYS+ 111 15.84 +/- 0.65 0.033% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA LYS+ 111 13.43 +/- 0.20 0.086% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HA LYS+ 111 26.13 +/- 1.17 0.002% * 0.8839% (0.90 10.00 0.02 0.02) = 0.000% HB3 LEU 123 - HA LYS+ 111 18.03 +/- 0.94 0.015% * 0.0884% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 111 21.39 +/- 0.77 0.005% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.19 A, kept. Peak 1376 (3.06, 4.53, 54.74 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 315.4: * T QE LYS+ 111 - HA LYS+ 111 2.84 +/- 0.23 99.989% * 99.8490% (1.00 10.00 5.62 315.41) = 100.000% kept HB2 PHE 45 - HA LYS+ 111 13.22 +/- 0.47 0.011% * 0.0945% (0.95 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - HA LYS+ 111 22.48 +/- 0.61 0.000% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 1377 (4.53, 2.02, 33.52 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 7.98, residual support = 315.4: * O T HA LYS+ 111 - HB2 LYS+ 111 2.62 +/- 0.08 99.979% * 99.7221% (1.00 10.00 7.98 315.41) = 100.000% kept HA PRO 52 - HB2 LYS+ 111 10.85 +/- 0.75 0.021% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% T HA LYS+ 111 - HG3 GLN 30 26.50 +/- 0.77 0.000% * 0.2004% (0.20 10.00 0.02 0.02) = 0.000% HA PRO 52 - HG3 GLN 30 25.54 +/- 1.00 0.000% * 0.0130% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 3.16 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 = 315.4: * O T HG2 LYS+ 111 - HB2 LYS+ 111 2.75 +/- 0.02 99.492% * 98.9173% (1.00 10.00 7.31 315.41) = 100.000% kept HB2 LEU 31 - HG3 GLN 30 7.17 +/- 0.52 0.360% * 0.0197% (0.20 1.00 0.02 50.91) = 0.000% HB3 PRO 93 - HB2 LYS+ 111 9.70 +/- 0.77 0.059% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HB2 LYS+ 111 14.09 +/- 0.95 0.006% * 0.0826% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HB2 LYS+ 111 13.96 +/- 0.78 0.006% * 0.0718% (0.73 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 GLN 30 11.56 +/- 1.05 0.023% * 0.0184% (0.19 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 GLN 30 13.30 +/- 0.91 0.009% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 88 - HB2 LYS+ 111 16.26 +/- 0.63 0.002% * 0.0443% (0.45 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HB2 LYS+ 111 14.17 +/- 0.58 0.006% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG3 GLN 30 13.15 +/- 0.90 0.009% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB2 LYS+ 111 18.26 +/- 0.66 0.001% * 0.0560% (0.57 1.00 0.02 0.02) = 0.000% QB ALA 84 - HB2 LYS+ 111 17.02 +/- 0.74 0.002% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB2 LYS+ 111 18.24 +/- 0.48 0.001% * 0.0443% (0.45 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HG3 GLN 30 15.41 +/- 0.45 0.003% * 0.0159% (0.16 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 GLN 30 15.95 +/- 1.25 0.003% * 0.0166% (0.17 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG3 GLN 30 14.26 +/- 0.77 0.006% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HB2 LYS+ 111 22.63 +/- 0.62 0.000% * 0.0913% (0.92 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB2 LYS+ 111 22.75 +/- 0.59 0.000% * 0.0887% (0.90 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HG3 GLN 30 17.49 +/- 0.65 0.002% * 0.0178% (0.18 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HG3 GLN 30 26.93 +/- 0.83 0.000% * 0.1988% (0.20 10.00 0.02 0.02) = 0.000% QG2 THR 77 - HG3 GLN 30 13.73 +/- 0.80 0.007% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HB2 LYS+ 111 25.21 +/- 0.56 0.000% * 0.0980% (0.99 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG3 GLN 30 18.58 +/- 0.78 0.001% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG3 GLN 30 20.51 +/- 1.11 0.001% * 0.0113% (0.11 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG3 GLN 30 19.53 +/- 1.00 0.001% * 0.0061% (0.06 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB2 LYS+ 111 30.28 +/- 0.44 0.000% * 0.0792% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.98 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 = 315.4: * O T HG3 LYS+ 111 - HB2 LYS+ 111 2.99 +/- 0.01 97.002% * 98.4912% (1.00 10.00 7.29 315.41) = 100.000% kept HG13 ILE 19 - HG3 GLN 30 6.48 +/- 1.15 1.860% * 0.0039% (0.04 1.00 0.02 14.19) = 0.000% HD2 LYS+ 112 - HB2 LYS+ 111 8.51 +/- 0.37 0.191% * 0.0370% (0.38 1.00 0.02 26.58) = 0.000% HG LEU 71 - HG3 GLN 30 7.29 +/- 1.24 0.672% * 0.0081% (0.08 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HG3 GLN 30 8.70 +/- 0.95 0.236% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HG3 GLN 30 11.86 +/- 0.83 0.027% * 0.0743% (0.08 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HB2 LYS+ 111 17.95 +/- 0.78 0.002% * 0.3696% (0.38 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - HB2 LYS+ 111 17.20 +/- 1.06 0.003% * 0.0976% (0.99 1.00 0.02 0.02) = 0.000% T HG LEU 71 - HB2 LYS+ 111 23.62 +/- 0.60 0.000% * 0.4049% (0.41 10.00 0.02 0.02) = 0.000% T HG13 ILE 19 - HB2 LYS+ 111 25.12 +/- 0.54 0.000% * 0.1949% (0.20 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - HG3 GLN 30 17.67 +/- 1.04 0.002% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HG3 GLN 30 26.89 +/- 0.80 0.000% * 0.1980% (0.20 10.00 0.02 0.02) = 0.000% HB3 LEU 71 - HB2 LYS+ 111 22.87 +/- 0.40 0.000% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HB2 LYS+ 111 22.32 +/- 0.64 0.001% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HG3 GLN 30 17.64 +/- 1.00 0.002% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HG3 GLN 30 27.36 +/- 1.03 0.000% * 0.0074% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 3.12 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 = 315.4: * O T HD2 LYS+ 111 - HB2 LYS+ 111 2.15 +/- 0.33 99.674% * 97.6852% (1.00 10.00 6.62 315.41) = 100.000% kept HB2 LEU 73 - HG3 GLN 30 6.62 +/- 0.60 0.270% * 0.0176% (0.18 1.00 0.02 4.99) = 0.000% HG3 PRO 93 - HB2 LYS+ 111 10.66 +/- 0.66 0.015% * 0.0847% (0.87 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HB2 LYS+ 111 11.04 +/- 0.69 0.013% * 0.0958% (0.98 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HB2 LYS+ 111 10.79 +/- 1.46 0.015% * 0.0709% (0.73 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HB2 LYS+ 111 20.39 +/- 1.40 0.000% * 0.6710% (0.69 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG3 GLN 30 15.53 +/- 0.75 0.001% * 0.0606% (0.06 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HB2 LYS+ 111 18.69 +/- 0.76 0.000% * 0.1507% (0.15 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 GLN 30 19.01 +/- 0.70 0.000% * 0.1349% (0.14 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HB2 LYS+ 111 17.01 +/- 0.87 0.001% * 0.0876% (0.90 1.00 0.02 0.02) = 0.000% T HG3 PRO 93 - HG3 GLN 30 21.34 +/- 1.00 0.000% * 0.1703% (0.17 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 GLN 30 17.07 +/- 1.71 0.001% * 0.0303% (0.03 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HB2 LYS+ 111 20.35 +/- 0.47 0.000% * 0.0876% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 GLN 30 12.09 +/- 0.93 0.006% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HB2 LYS+ 111 19.10 +/- 0.68 0.000% * 0.0671% (0.69 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HB2 LYS+ 111 27.57 +/- 0.36 0.000% * 0.3015% (0.31 10.00 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 GLN 30 16.74 +/- 0.96 0.001% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 GLN 30 28.67 +/- 0.76 0.000% * 0.1963% (0.20 10.00 0.02 0.02) = 0.000% QD LYS+ 106 - HG3 GLN 30 18.33 +/- 1.55 0.000% * 0.0143% (0.15 1.00 0.02 0.02) = 0.000% HB VAL 83 - HB2 LYS+ 111 21.83 +/- 0.88 0.000% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 GLN 30 22.31 +/- 1.05 0.000% * 0.0192% (0.20 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 GLN 30 23.53 +/- 1.43 0.000% * 0.0176% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.02 A, kept. Peak 1382 (1.64, 2.02, 33.52 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 6.62, residual support = 315.4: * O T HD3 LYS+ 111 - HB2 LYS+ 111 3.03 +/- 0.08 96.583% * 98.0752% (1.00 10.00 6.62 315.41) = 99.994% kept T QD LYS+ 33 - HG3 GLN 30 5.56 +/- 0.80 3.290% * 0.1768% (0.18 10.00 0.02 0.13) = 0.006% QB ALA 57 - HB2 LYS+ 111 11.71 +/- 0.46 0.030% * 0.0979% (1.00 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HB2 LYS+ 111 11.88 +/- 0.55 0.028% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HB2 LYS+ 111 18.69 +/- 0.76 0.002% * 0.2446% (0.25 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 GLN 30 12.38 +/- 0.90 0.023% * 0.0165% (0.17 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HB2 LYS+ 111 16.99 +/- 1.07 0.003% * 0.0880% (0.90 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HB2 LYS+ 111 16.87 +/- 0.75 0.003% * 0.0819% (0.84 1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HB2 LYS+ 111 26.05 +/- 1.01 0.000% * 0.8796% (0.90 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 GLN 30 17.07 +/- 1.71 0.004% * 0.0492% (0.05 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 GLN 30 12.09 +/- 0.93 0.028% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% QB ALA 57 - HG3 GLN 30 16.98 +/- 1.23 0.003% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 GLN 30 29.02 +/- 0.82 0.000% * 0.1971% (0.20 10.00 0.02 0.02) = 0.000% HB VAL 83 - HB2 LYS+ 111 21.83 +/- 0.88 0.001% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 GLN 30 23.46 +/- 1.36 0.000% * 0.0177% (0.18 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 GLN 30 22.07 +/- 1.02 0.001% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.12 A, kept. Peak 1383 (3.06, 2.02, 33.52 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.06, residual support = 315.4: * T QE LYS+ 111 - HB2 LYS+ 111 3.57 +/- 0.39 96.192% * 99.6189% (1.00 10.00 6.06 315.41) = 100.000% kept HB2 CYS 21 - HG3 GLN 30 6.83 +/- 1.14 3.756% * 0.0113% (0.11 1.00 0.02 0.02) = 0.000% HB2 PHE 45 - HB2 LYS+ 111 13.83 +/- 0.58 0.033% * 0.0942% (0.95 1.00 0.02 0.02) = 0.000% HB2 PHE 45 - HG3 GLN 30 15.56 +/- 0.83 0.016% * 0.0189% (0.19 1.00 0.02 0.02) = 0.000% T QE LYS+ 111 - HG3 GLN 30 25.91 +/- 0.76 0.001% * 0.2002% (0.20 10.00 0.02 0.02) = 0.000% HB2 CYS 21 - HB2 LYS+ 111 23.17 +/- 0.62 0.001% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 4.78 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 = 315.4: * O T HA LYS+ 111 - HG2 LYS+ 111 3.57 +/- 0.09 99.844% * 99.9354% (1.00 10.00 7.31 315.41) = 100.000% kept HA PRO 52 - HG2 LYS+ 111 10.59 +/- 0.68 0.156% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.20 A, kept. Peak 1385 (2.02, 1.33, 24.92 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 7.31, residual support = 315.4: * O T HB2 LYS+ 111 - HG2 LYS+ 111 2.75 +/- 0.02 89.238% * 98.9314% (1.00 10.00 7.31 315.41) = 99.993% kept QB GLU- 114 - HG2 LYS+ 111 4.35 +/- 0.83 10.751% * 0.0560% (0.57 1.00 0.02 2.08) = 0.007% HB ILE 119 - HG2 LYS+ 111 12.88 +/- 0.85 0.009% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HG2 LYS+ 111 26.93 +/- 0.83 0.000% * 0.4816% (0.49 10.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG2 LYS+ 111 24.37 +/- 1.16 0.000% * 0.0981% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG2 LYS+ 111 25.21 +/- 1.50 0.000% * 0.0858% (0.87 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG2 LYS+ 111 25.63 +/- 0.82 0.000% * 0.0981% (0.99 1.00 0.02 0.02) = 0.000% HB ILE 19 - HG2 LYS+ 111 23.70 +/- 0.43 0.000% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG2 LYS+ 111 24.33 +/- 2.40 0.000% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG2 LYS+ 111 31.26 +/- 0.58 0.000% * 0.0887% (0.90 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG2 LYS+ 111 25.14 +/- 0.61 0.000% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG2 LYS+ 111 27.20 +/- 0.47 0.000% * 0.0275% (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 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 = 315.4: * O T HG3 LYS+ 111 - HG2 LYS+ 111 1.75 +/- 0.00 99.997% * 98.1828% (1.00 10.00 6.98 315.41) = 100.000% kept T HG12 ILE 89 - HG2 LYS+ 111 15.73 +/- 1.20 0.000% * 0.9731% (0.99 10.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HG2 LYS+ 111 10.47 +/- 0.63 0.002% * 0.0368% (0.38 1.00 0.02 26.58) = 0.000% T HG2 LYS+ 74 - HG2 LYS+ 111 18.01 +/- 0.80 0.000% * 0.3685% (0.38 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HG2 LYS+ 111 23.20 +/- 0.63 0.000% * 0.3349% (0.34 10.00 0.02 0.02) = 0.000% HB3 LEU 71 - HG2 LYS+ 111 23.59 +/- 0.41 0.000% * 0.0440% (0.45 1.00 0.02 0.02) = 0.000% HG LEU 71 - HG2 LYS+ 111 24.25 +/- 0.64 0.000% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HG2 LYS+ 111 25.76 +/- 0.49 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 = 315.4: * O T HD2 LYS+ 111 - HG2 LYS+ 111 2.91 +/- 0.07 99.757% * 97.1375% (1.00 10.00 6.21 315.41) = 99.999% kept T QD LYS+ 106 - HG2 LYS+ 111 10.37 +/- 1.42 0.069% * 0.7054% (0.73 10.00 0.02 0.02) = 0.001% HB3 MET 92 - HG2 LYS+ 111 9.49 +/- 0.96 0.101% * 0.0952% (0.98 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 111 10.09 +/- 0.85 0.067% * 0.0843% (0.87 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG2 LYS+ 111 20.33 +/- 1.45 0.001% * 0.6672% (0.69 10.00 0.02 0.02) = 0.000% T QD LYS+ 99 - HG2 LYS+ 111 19.96 +/- 0.64 0.001% * 0.6672% (0.69 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 111 20.21 +/- 0.80 0.001% * 0.1499% (0.15 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 111 19.02 +/- 1.08 0.001% * 0.0871% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 LYS+ 111 20.49 +/- 0.46 0.001% * 0.0871% (0.90 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG2 LYS+ 111 28.22 +/- 0.58 0.000% * 0.2998% (0.31 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 111 20.90 +/- 0.97 0.001% * 0.0192% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.09 A, kept. Peak 1389 (1.64, 1.33, 24.92 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 315.4: * O T HD3 LYS+ 111 - HG2 LYS+ 111 2.28 +/- 0.02 99.992% * 97.8296% (1.00 10.00 6.21 315.41) = 100.000% kept T HD2 LYS+ 74 - HG2 LYS+ 111 17.08 +/- 0.77 0.001% * 0.8171% (0.84 10.00 0.02 0.02) = 0.000% QB ALA 57 - HG2 LYS+ 111 12.45 +/- 0.42 0.004% * 0.0976% (1.00 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 111 13.42 +/- 0.52 0.003% * 0.0272% (0.28 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 111 20.21 +/- 0.80 0.000% * 0.2439% (0.25 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG2 LYS+ 111 26.47 +/- 0.99 0.000% * 0.8774% (0.90 10.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG2 LYS+ 111 19.01 +/- 0.94 0.000% * 0.0877% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 111 20.90 +/- 0.97 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.69 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 = 315.4: * O T QE LYS+ 111 - HG2 LYS+ 111 3.00 +/- 0.08 99.984% * 99.8490% (1.00 10.00 5.62 315.41) = 100.000% kept HB2 PHE 45 - HG2 LYS+ 111 13.07 +/- 0.67 0.015% * 0.0945% (0.95 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - HG2 LYS+ 111 22.93 +/- 0.71 0.001% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 1391 (4.53, 1.22, 24.92 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 7.31, residual support = 315.4: * O T HA LYS+ 111 - HG3 LYS+ 111 2.32 +/- 0.15 99.965% * 99.8218% (1.00 10.00 7.31 315.41) = 100.000% kept HA PRO 52 - HG3 LYS+ 111 9.03 +/- 0.79 0.032% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% T HA LYS+ 111 - HG2 LYS+ 74 16.87 +/- 0.79 0.001% * 0.1067% (0.11 10.00 0.02 0.02) = 0.000% HA PRO 52 - HG2 LYS+ 74 14.09 +/- 0.84 0.002% * 0.0069% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 1392 (2.02, 1.22, 24.92 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 7.29, residual support = 315.4: * O T HB2 LYS+ 111 - HG3 LYS+ 111 2.99 +/- 0.01 94.305% * 98.2440% (1.00 10.00 7.29 315.41) = 99.997% kept QB GLU- 114 - HG3 LYS+ 111 5.19 +/- 0.81 5.319% * 0.0556% (0.57 1.00 0.02 2.08) = 0.003% T HB ILE 19 - HG2 LYS+ 74 8.52 +/- 0.68 0.211% * 0.0511% (0.05 10.00 0.02 9.67) = 0.000% T HG3 GLN 30 - HG2 LYS+ 74 11.86 +/- 0.83 0.027% * 0.0511% (0.05 10.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG2 LYS+ 74 10.58 +/- 1.13 0.059% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% HB ILE 119 - HG3 LYS+ 111 12.85 +/- 0.97 0.017% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - HG2 LYS+ 74 17.95 +/- 0.78 0.002% * 0.1050% (0.11 10.00 0.02 0.02) = 0.000% T HB ILE 19 - HG3 LYS+ 111 23.43 +/- 0.43 0.000% * 0.4782% (0.49 10.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HG3 LYS+ 111 26.89 +/- 0.80 0.000% * 0.4782% (0.49 10.00 0.02 0.02) = 0.000% QB GLU- 15 - HG2 LYS+ 74 14.57 +/- 0.92 0.008% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG2 LYS+ 74 11.30 +/- 0.49 0.033% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG3 LYS+ 111 23.73 +/- 1.21 0.000% * 0.0974% (0.99 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG2 LYS+ 74 15.53 +/- 0.82 0.005% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG2 LYS+ 74 16.69 +/- 0.71 0.003% * 0.0094% (0.10 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG3 LYS+ 111 25.05 +/- 1.52 0.000% * 0.0852% (0.87 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG3 LYS+ 111 25.40 +/- 0.87 0.000% * 0.0974% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG2 LYS+ 74 18.29 +/- 2.06 0.003% * 0.0091% (0.09 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG3 LYS+ 111 24.21 +/- 2.40 0.000% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG2 LYS+ 74 18.56 +/- 1.42 0.002% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% HB ILE 119 - HG2 LYS+ 74 16.97 +/- 1.10 0.003% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG3 LYS+ 111 31.31 +/- 0.56 0.000% * 0.0881% (0.90 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG3 LYS+ 111 25.18 +/- 0.52 0.000% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG3 LYS+ 111 28.07 +/- 0.45 0.000% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG2 LYS+ 74 22.93 +/- 0.83 0.000% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 1393 (1.33, 1.22, 24.92 ppm): 26 chemical-shift based assignments, quality = 1.0, support = 6.98, residual support = 315.4: * O T HG2 LYS+ 111 - HG3 LYS+ 111 1.75 +/- 0.00 99.668% * 98.9181% (1.00 10.00 6.98 315.41) = 100.000% kept HB3 ASP- 44 - HG2 LYS+ 74 5.10 +/- 0.76 0.260% * 0.0077% (0.08 1.00 0.02 3.74) = 0.000% HB3 PRO 93 - HG3 LYS+ 111 8.64 +/- 0.86 0.008% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG2 LYS+ 74 8.65 +/- 0.83 0.008% * 0.0098% (0.10 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HG2 LYS+ 74 6.82 +/- 0.85 0.037% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 111 13.93 +/- 0.82 0.000% * 0.0718% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG2 LYS+ 74 10.52 +/- 1.25 0.003% * 0.0088% (0.09 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG2 LYS+ 74 9.08 +/- 0.91 0.007% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 LYS+ 111 15.19 +/- 0.93 0.000% * 0.0826% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG2 LYS+ 74 9.73 +/- 0.85 0.004% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG3 LYS+ 111 15.10 +/- 0.84 0.000% * 0.0443% (0.45 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HG3 LYS+ 111 12.96 +/- 0.82 0.001% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HG2 LYS+ 74 18.01 +/- 0.80 0.000% * 0.1057% (0.11 10.00 0.02 0.02) = 0.000% QB ALA 84 - HG3 LYS+ 111 15.79 +/- 0.84 0.000% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 99 - HG2 LYS+ 74 20.83 +/- 1.14 0.000% * 0.0948% (0.10 10.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG2 LYS+ 74 14.31 +/- 0.45 0.000% * 0.0105% (0.11 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 111 19.07 +/- 0.44 0.000% * 0.0443% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 LYS+ 111 21.67 +/- 0.79 0.000% * 0.0913% (0.92 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 111 20.21 +/- 0.71 0.000% * 0.0560% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG2 LYS+ 74 14.09 +/- 0.83 0.000% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - HG2 LYS+ 74 23.41 +/- 0.82 0.000% * 0.0847% (0.09 10.00 0.02 0.02) = 0.000% QB ALA 88 - HG2 LYS+ 74 14.74 +/- 0.70 0.000% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HG3 LYS+ 111 24.38 +/- 0.54 0.000% * 0.0887% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG3 LYS+ 111 25.48 +/- 0.51 0.000% * 0.0980% (0.99 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG2 LYS+ 74 20.41 +/- 1.32 0.000% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HG3 LYS+ 111 31.55 +/- 0.57 0.000% * 0.0792% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1394 (1.22, 1.22, 24.92 ppm): 2 diagonal assignments: * HG3 LYS+ 111 - HG3 LYS+ 111 (1.00) kept HG2 LYS+ 74 - HG2 LYS+ 74 (0.04) kept Peak 1395 (1.69, 1.22, 24.92 ppm): 22 chemical-shift based assignments, quality = 1.0, support = 5.4, residual support = 315.4: * O T HD2 LYS+ 111 - HG3 LYS+ 111 2.82 +/- 0.11 98.976% * 96.7411% (1.00 10.00 5.40 315.41) = 99.999% kept T QD LYS+ 106 - HG3 LYS+ 111 11.47 +/- 1.30 0.028% * 0.7025% (0.73 10.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 111 9.02 +/- 1.13 0.123% * 0.0948% (0.98 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 111 9.03 +/- 0.95 0.116% * 0.0839% (0.87 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 LYS+ 74 6.71 +/- 0.35 0.598% * 0.0093% (0.10 1.00 0.02 40.21) = 0.000% HG3 PRO 93 - HG2 LYS+ 74 10.26 +/- 0.89 0.053% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% T QD LYS+ 99 - HG3 LYS+ 111 20.69 +/- 0.66 0.001% * 0.6645% (0.69 10.00 0.02 0.02) = 0.000% T QD LYS+ 106 - HG2 LYS+ 74 14.93 +/- 1.04 0.005% * 0.0751% (0.08 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 LYS+ 111 21.45 +/- 1.42 0.001% * 0.6645% (0.69 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 74 13.21 +/- 1.56 0.014% * 0.0160% (0.02 10.00 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 74 12.50 +/- 0.66 0.014% * 0.0101% (0.10 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 111 19.52 +/- 0.93 0.001% * 0.1493% (0.15 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 74 9.93 +/- 1.02 0.063% * 0.0020% (0.02 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG2 LYS+ 74 19.54 +/- 0.85 0.001% * 0.1034% (0.11 10.00 0.02 0.02) = 0.000% T QD LYS+ 99 - HG2 LYS+ 74 18.70 +/- 1.29 0.001% * 0.0710% (0.07 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 111 19.31 +/- 1.16 0.001% * 0.0868% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG3 LYS+ 111 20.41 +/- 0.38 0.001% * 0.0868% (0.90 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG2 LYS+ 74 21.05 +/- 1.21 0.001% * 0.0710% (0.07 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG3 LYS+ 111 28.83 +/- 0.59 0.000% * 0.2986% (0.31 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG2 LYS+ 74 22.31 +/- 0.87 0.000% * 0.0319% (0.03 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 111 20.94 +/- 0.93 0.001% * 0.0191% (0.20 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 74 20.99 +/- 1.32 0.001% * 0.0093% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 3.03 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 = 0.885, support = 5.29, residual support = 298.1: * O T HD3 LYS+ 111 - HG3 LYS+ 111 2.93 +/- 0.02 38.144% * 89.7666% (1.00 10.00 5.40 315.41) = 87.392% kept O T HD2 LYS+ 74 - HG2 LYS+ 74 2.70 +/- 0.24 61.643% * 8.0133% (0.09 10.00 4.54 178.27) = 12.608% kept QB ALA 57 - HG2 LYS+ 74 8.11 +/- 1.32 0.157% * 0.0096% (0.11 1.00 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 111 11.38 +/- 0.43 0.011% * 0.0896% (1.00 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG3 LYS+ 111 16.51 +/- 0.72 0.001% * 0.7498% (0.84 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG2 LYS+ 74 14.79 +/- 1.15 0.003% * 0.0860% (0.10 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 74 13.21 +/- 1.56 0.006% * 0.0239% (0.03 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 111 19.52 +/- 0.93 0.000% * 0.2238% (0.25 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 111 14.11 +/- 0.59 0.003% * 0.0250% (0.28 1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 LYS+ 111 26.59 +/- 1.08 0.000% * 0.8051% (0.90 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 74 9.93 +/- 1.02 0.029% * 0.0019% (0.02 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 111 19.29 +/- 1.03 0.001% * 0.0805% (0.90 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG2 LYS+ 74 20.04 +/- 0.76 0.000% * 0.0959% (0.11 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 111 20.94 +/- 0.93 0.000% * 0.0178% (0.20 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG2 LYS+ 74 20.88 +/- 1.52 0.000% * 0.0086% (0.10 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 74 18.26 +/- 0.98 0.001% * 0.0027% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 1397 (3.06, 1.22, 24.92 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 315.4: * O T QE LYS+ 111 - HG3 LYS+ 111 2.03 +/- 0.14 99.843% * 99.7265% (1.00 10.00 5.44 315.41) = 100.000% kept HB2 CYS 21 - HG2 LYS+ 74 6.81 +/- 0.73 0.097% * 0.0060% (0.06 1.00 0.02 9.81) = 0.000% HB2 PHE 45 - HG2 LYS+ 74 7.31 +/- 0.68 0.057% * 0.0101% (0.10 1.00 0.02 0.02) = 0.000% HB2 PHE 45 - HG3 LYS+ 111 12.94 +/- 0.67 0.002% * 0.0943% (0.95 1.00 0.02 0.02) = 0.000% T QE LYS+ 111 - HG2 LYS+ 74 17.22 +/- 0.66 0.000% * 0.1066% (0.11 10.00 0.02 0.02) = 0.000% HB2 CYS 21 - HG3 LYS+ 111 22.69 +/- 0.72 0.000% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 1398 (4.53, 1.69, 29.56 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 315.4: * T HA LYS+ 111 - HD2 LYS+ 111 3.01 +/- 0.25 99.942% * 99.4172% (1.00 10.00 6.21 315.41) = 100.000% kept HA PRO 52 - HD2 LYS+ 111 10.96 +/- 0.76 0.051% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% T HA LYS+ 111 - QD LYS+ 65 17.93 +/- 0.89 0.003% * 0.1523% (0.15 10.00 0.02 0.02) = 0.000% T HA LYS+ 111 - QD LYS+ 102 21.92 +/- 1.36 0.001% * 0.2599% (0.26 10.00 0.02 0.02) = 0.000% HA PRO 52 - QD LYS+ 65 17.68 +/- 1.11 0.003% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% T HA LYS+ 111 - QD LYS+ 38 28.52 +/- 0.37 0.000% * 0.0748% (0.08 10.00 0.02 0.02) = 0.000% HA PRO 52 - QD LYS+ 102 26.38 +/- 1.33 0.000% * 0.0168% (0.17 1.00 0.02 0.02) = 0.000% HA PRO 52 - QD LYS+ 38 31.47 +/- 0.41 0.000% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 4.24 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 = 315.4: * O T HB2 LYS+ 111 - HD2 LYS+ 111 2.15 +/- 0.33 95.638% * 97.9440% (1.00 10.00 6.62 315.41) = 99.999% kept QB GLU- 114 - HD2 LYS+ 111 4.79 +/- 0.75 1.420% * 0.0555% (0.57 1.00 0.02 2.08) = 0.001% HB3 GLU- 100 - QD LYS+ 102 7.94 +/- 1.76 1.234% * 0.0071% (0.07 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QD LYS+ 65 6.90 +/- 1.59 0.212% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QD LYS+ 38 5.25 +/- 1.28 1.300% * 0.0020% (0.02 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QD LYS+ 65 8.34 +/- 1.96 0.083% * 0.0130% (0.13 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QD LYS+ 65 9.38 +/- 1.50 0.033% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QD LYS+ 65 8.56 +/- 1.54 0.048% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HB ILE 119 - HD2 LYS+ 111 12.26 +/- 0.64 0.005% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - QD LYS+ 65 18.69 +/- 0.76 0.000% * 0.1500% (0.15 10.00 0.02 0.02) = 0.000% T HG3 GLN 30 - QD LYS+ 65 17.07 +/- 1.71 0.001% * 0.0730% (0.07 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - QD LYS+ 102 20.39 +/- 1.40 0.000% * 0.2561% (0.26 10.00 0.02 0.02) = 0.000% T HG3 GLN 30 - QD LYS+ 102 19.01 +/- 0.70 0.000% * 0.1246% (0.13 10.00 0.02 0.02) = 0.000% T HG3 GLN 30 - QD LYS+ 38 15.53 +/- 0.75 0.001% * 0.0359% (0.04 10.00 0.02 0.02) = 0.000% HB ILE 19 - QD LYS+ 65 11.88 +/- 1.28 0.005% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HB ILE 119 - QD LYS+ 65 11.80 +/- 0.96 0.006% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QD LYS+ 38 13.66 +/- 1.97 0.002% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% QB GLU- 114 - QD LYS+ 102 15.27 +/- 1.23 0.001% * 0.0145% (0.15 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HD2 LYS+ 111 28.67 +/- 0.76 0.000% * 0.4767% (0.49 10.00 0.02 0.02) = 0.000% QB GLU- 114 - QD LYS+ 65 16.17 +/- 0.76 0.001% * 0.0085% (0.09 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HD2 LYS+ 111 25.27 +/- 1.50 0.000% * 0.0850% (0.87 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HD2 LYS+ 111 24.98 +/- 1.14 0.000% * 0.0971% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QD LYS+ 38 15.77 +/- 1.13 0.001% * 0.0064% (0.07 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QD LYS+ 102 19.93 +/- 1.46 0.000% * 0.0254% (0.26 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QD LYS+ 102 20.77 +/- 1.75 0.000% * 0.0222% (0.23 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HD2 LYS+ 111 24.31 +/- 2.33 0.000% * 0.0403% (0.41 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HD2 LYS+ 111 26.23 +/- 0.83 0.000% * 0.0971% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QD LYS+ 102 17.12 +/- 0.62 0.001% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QD LYS+ 102 20.37 +/- 2.21 0.000% * 0.0105% (0.11 1.00 0.02 0.02) = 0.000% HB ILE 19 - QD LYS+ 102 19.74 +/- 0.58 0.000% * 0.0125% (0.13 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QD LYS+ 38 14.10 +/- 0.63 0.002% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QD LYS+ 38 15.98 +/- 1.37 0.001% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QD LYS+ 102 22.15 +/- 1.30 0.000% * 0.0230% (0.23 1.00 0.02 0.02) = 0.000% HB ILE 19 - HD2 LYS+ 111 25.01 +/- 0.40 0.000% * 0.0477% (0.49 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QD LYS+ 65 16.09 +/- 1.26 0.001% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% HB ILE 19 - QD LYS+ 38 16.72 +/- 0.77 0.001% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - QD LYS+ 38 27.57 +/- 0.36 0.000% * 0.0737% (0.08 10.00 0.02 0.02) = 0.000% HB ILE 119 - QD LYS+ 102 18.64 +/- 1.08 0.000% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QD LYS+ 102 24.03 +/- 0.85 0.000% * 0.0254% (0.26 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QD LYS+ 38 20.44 +/- 1.29 0.000% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QD LYS+ 38 20.80 +/- 0.88 0.000% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HD2 LYS+ 111 26.83 +/- 0.57 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HD2 LYS+ 111 33.52 +/- 0.50 0.000% * 0.0878% (0.90 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QD LYS+ 65 24.77 +/- 1.40 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HD2 LYS+ 111 28.61 +/- 0.45 0.000% * 0.0272% (0.28 1.00 0.02 0.02) = 0.000% QB GLU- 114 - QD LYS+ 38 21.81 +/- 0.69 0.000% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QD LYS+ 65 22.49 +/- 1.26 0.000% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% HB ILE 119 - QD LYS+ 38 21.57 +/- 0.54 0.000% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.03 A, kept. Peak 1400 (1.33, 1.69, 29.56 ppm): 52 chemical-shift based assignments, quality = 0.85, support = 6.13, residual support = 299.0: * O T HG2 LYS+ 111 - HD2 LYS+ 111 2.91 +/- 0.07 23.956% * 90.8110% (1.00 10.00 6.21 315.41) = 83.993% kept O T HG2 LYS+ 38 - QD LYS+ 38 2.39 +/- 0.14 75.747% * 5.4729% (0.06 10.00 5.75 212.83) = 16.005% kept T HG2 LYS+ 99 - QD LYS+ 102 8.36 +/- 1.53 0.092% * 0.2129% (0.23 10.00 0.02 1.23) = 0.001% T HG2 LYS+ 99 - QD LYS+ 38 7.81 +/- 0.75 0.076% * 0.0613% (0.07 10.00 0.02 0.02) = 0.000% T HB3 PRO 93 - HD2 LYS+ 111 10.98 +/- 0.81 0.009% * 0.2803% (0.31 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - QD LYS+ 102 12.84 +/- 1.40 0.004% * 0.1901% (0.21 10.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 65 8.35 +/- 0.50 0.046% * 0.0116% (0.13 1.00 0.02 1.67) = 0.000% HG LEU 98 - QD LYS+ 102 8.84 +/- 0.82 0.034% * 0.0106% (0.12 1.00 0.02 0.99) = 0.000% HB2 LEU 63 - HD2 LYS+ 111 15.93 +/- 0.92 0.001% * 0.0759% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HD2 LYS+ 111 15.75 +/- 0.77 0.001% * 0.0659% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 102 13.50 +/- 0.99 0.003% * 0.0235% (0.26 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 102 20.33 +/- 1.45 0.000% * 0.2374% (0.26 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 99 - HD2 LYS+ 111 24.68 +/- 0.52 0.000% * 0.8144% (0.90 10.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 65 12.63 +/- 0.78 0.004% * 0.0101% (0.11 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 99 - QD LYS+ 65 19.26 +/- 1.08 0.000% * 0.1248% (0.14 10.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 102 14.19 +/- 1.55 0.002% * 0.0134% (0.15 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 65 20.21 +/- 0.80 0.000% * 0.1391% (0.15 10.00 0.02 0.02) = 0.000% QB ALA 88 - HD2 LYS+ 111 17.02 +/- 0.75 0.001% * 0.0407% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 65 13.32 +/- 1.07 0.003% * 0.0079% (0.09 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 38 12.88 +/- 0.30 0.003% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HD2 LYS+ 111 15.16 +/- 0.69 0.001% * 0.0140% (0.15 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - QD LYS+ 65 22.09 +/- 1.15 0.000% * 0.1114% (0.12 10.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 38 12.94 +/- 1.16 0.004% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% QB ALA 84 - HD2 LYS+ 111 17.98 +/- 0.75 0.000% * 0.0310% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 124 - HD2 LYS+ 111 19.58 +/- 0.59 0.000% * 0.0514% (0.57 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 102 15.52 +/- 1.45 0.001% * 0.0106% (0.12 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 38 13.00 +/- 0.57 0.003% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - HD2 LYS+ 111 32.28 +/- 0.43 0.000% * 0.7272% (0.80 10.00 0.02 0.02) = 0.000% HG LEU 98 - HD2 LYS+ 111 20.20 +/- 0.49 0.000% * 0.0407% (0.45 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 102 17.78 +/- 1.03 0.000% * 0.0172% (0.19 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 102 18.22 +/- 0.83 0.000% * 0.0198% (0.22 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HD2 LYS+ 111 24.12 +/- 0.70 0.000% * 0.0838% (0.92 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 65 15.55 +/- 0.90 0.001% * 0.0043% (0.05 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 102 17.41 +/- 1.15 0.001% * 0.0081% (0.09 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 102 20.66 +/- 1.42 0.000% * 0.0219% (0.24 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HD2 LYS+ 111 27.13 +/- 0.56 0.000% * 0.0900% (0.99 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 65 20.29 +/- 1.21 0.000% * 0.0138% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 65 18.13 +/- 0.91 0.000% * 0.0062% (0.07 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 65 20.45 +/- 1.18 0.000% * 0.0128% (0.14 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 102 17.37 +/- 1.10 0.001% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 38 28.22 +/- 0.58 0.000% * 0.0683% (0.08 10.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 38 18.97 +/- 0.84 0.000% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 65 16.53 +/- 0.73 0.001% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 102 20.63 +/- 1.34 0.000% * 0.0073% (0.08 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 65 19.44 +/- 0.71 0.000% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 38 20.40 +/- 0.40 0.000% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 65 22.78 +/- 0.65 0.000% * 0.0062% (0.07 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 38 23.16 +/- 0.40 0.000% * 0.0063% (0.07 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 38 22.66 +/- 0.66 0.000% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 38 21.86 +/- 0.37 0.000% * 0.0023% (0.03 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 38 21.41 +/- 0.31 0.000% * 0.0011% (0.01 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 38 25.62 +/- 0.53 0.000% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.57 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 = 315.4: * O T HG3 LYS+ 111 - HD2 LYS+ 111 2.82 +/- 0.11 99.396% * 98.1177% (1.00 10.00 5.40 315.41) = 100.000% kept T HG3 LYS+ 99 - QD LYS+ 102 8.74 +/- 1.13 0.148% * 0.0875% (0.09 10.00 0.02 1.23) = 0.000% T HG3 LYS+ 99 - QD LYS+ 38 8.30 +/- 0.79 0.180% * 0.0252% (0.03 10.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HD2 LYS+ 111 8.78 +/- 0.49 0.119% * 0.0368% (0.38 1.00 0.02 26.58) = 0.000% T HG2 LYS+ 74 - QD LYS+ 65 13.21 +/- 1.56 0.014% * 0.0564% (0.06 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HD2 LYS+ 111 19.54 +/- 0.85 0.001% * 0.3682% (0.38 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 102 21.45 +/- 1.42 0.001% * 0.2565% (0.26 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 65 19.52 +/- 0.93 0.001% * 0.1503% (0.15 10.00 0.02 0.02) = 0.000% HB3 LEU 71 - QD LYS+ 38 10.62 +/- 1.03 0.042% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HD2 LYS+ 111 18.46 +/- 1.11 0.001% * 0.0972% (0.99 1.00 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 38 11.21 +/- 1.17 0.033% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HD2 LYS+ 111 24.25 +/- 0.61 0.000% * 0.3347% (0.34 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 65 11.90 +/- 1.47 0.025% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - QD LYS+ 102 14.56 +/- 0.93 0.006% * 0.0115% (0.12 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD LYS+ 65 18.88 +/- 0.99 0.001% * 0.0513% (0.05 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 102 21.05 +/- 1.21 0.001% * 0.0963% (0.10 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 102 17.15 +/- 1.47 0.002% * 0.0254% (0.26 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - QD LYS+ 65 14.03 +/- 0.95 0.008% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 102 15.23 +/- 0.95 0.004% * 0.0105% (0.11 1.00 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 65 14.39 +/- 1.09 0.007% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD LYS+ 65 14.16 +/- 1.23 0.007% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 38 22.31 +/- 0.87 0.000% * 0.0277% (0.03 10.00 0.02 0.02) = 0.000% HB3 LEU 71 - HD2 LYS+ 111 24.88 +/- 0.38 0.000% * 0.0440% (0.45 1.00 0.02 0.02) = 0.000% HG LEU 71 - HD2 LYS+ 111 25.62 +/- 0.61 0.000% * 0.0403% (0.41 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 38 28.83 +/- 0.59 0.000% * 0.0738% (0.08 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 65 22.82 +/- 0.94 0.000% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 38 17.32 +/- 1.21 0.002% * 0.0015% (0.01 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 102 21.43 +/- 0.95 0.001% * 0.0051% (0.05 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HD2 LYS+ 111 26.96 +/- 0.52 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD LYS+ 102 25.13 +/- 1.11 0.000% * 0.0096% (0.10 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 38 24.07 +/- 0.68 0.000% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD LYS+ 38 29.28 +/- 0.73 0.000% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.22 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 = 315.4: * O T QE LYS+ 111 - HD2 LYS+ 111 2.23 +/- 0.06 99.996% * 99.2899% (1.00 10.00 4.97 315.41) = 100.000% kept HB2 PHE 45 - HD2 LYS+ 111 15.33 +/- 0.62 0.001% * 0.0939% (0.95 1.00 0.02 0.02) = 0.000% T QE LYS+ 111 - QD LYS+ 65 18.32 +/- 0.92 0.000% * 0.1521% (0.15 10.00 0.02 0.02) = 0.000% T QE LYS+ 111 - QD LYS+ 102 20.76 +/- 1.27 0.000% * 0.2596% (0.26 10.00 0.02 0.02) = 0.000% HB2 PHE 45 - QD LYS+ 102 17.96 +/- 1.29 0.000% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HB2 PHE 45 - QD LYS+ 65 17.44 +/- 0.80 0.000% * 0.0144% (0.14 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - QD LYS+ 65 16.92 +/- 1.37 0.001% * 0.0086% (0.09 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - HD2 LYS+ 111 24.85 +/- 0.70 0.000% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - QD LYS+ 102 20.12 +/- 1.04 0.000% * 0.0147% (0.15 1.00 0.02 0.02) = 0.000% T QE LYS+ 111 - QD LYS+ 38 27.40 +/- 0.46 0.000% * 0.0747% (0.08 10.00 0.02 0.02) = 0.000% HB2 CYS 21 - QD LYS+ 38 20.10 +/- 0.90 0.000% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% HB2 PHE 45 - QD LYS+ 38 22.99 +/- 0.28 0.000% * 0.0071% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 2.88 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 = 315.4: * T HA LYS+ 111 - HD3 LYS+ 111 4.14 +/- 0.03 99.736% * 98.7339% (1.00 10.00 6.21 315.41) = 100.000% kept HA PRO 52 - HD3 LYS+ 111 11.56 +/- 0.73 0.227% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% T HA LYS+ 111 - QD LYS+ 65 17.93 +/- 0.89 0.016% * 0.2444% (0.25 10.00 0.02 0.02) = 0.000% T HA LYS+ 111 - QD LYS+ 33 26.13 +/- 1.17 0.002% * 0.8848% (0.90 10.00 0.02 0.02) = 0.000% HA PRO 52 - QD LYS+ 65 17.68 +/- 1.11 0.018% * 0.0158% (0.16 1.00 0.02 0.02) = 0.000% HA PRO 52 - QD LYS+ 33 26.38 +/- 1.31 0.002% * 0.0572% (0.58 1.00 0.02 0.02) = 0.000% Distance limit 4.26 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 = 315.3: * O T HB2 LYS+ 111 - HD3 LYS+ 111 3.03 +/- 0.08 81.111% * 96.6565% (1.00 10.00 6.62 315.41) = 99.974% kept T HG3 GLN 30 - QD LYS+ 33 5.56 +/- 0.80 2.833% * 0.4216% (0.44 10.00 0.02 0.13) = 0.015% QB GLU- 15 - QD LYS+ 33 8.08 +/- 3.26 4.437% * 0.0858% (0.89 1.00 0.02 0.02) = 0.005% QB GLU- 114 - HD3 LYS+ 111 5.11 +/- 0.76 5.517% * 0.0547% (0.57 1.00 0.02 2.08) = 0.004% HB2 GLN 30 - QD LYS+ 33 5.42 +/- 0.55 3.004% * 0.0193% (0.20 1.00 0.02 0.13) = 0.001% HB2 GLN 17 - QD LYS+ 65 6.90 +/- 1.59 1.421% * 0.0237% (0.25 1.00 0.02 0.02) = 0.000% HB ILE 19 - QD LYS+ 33 8.03 +/- 1.48 0.424% * 0.0422% (0.44 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QD LYS+ 65 8.34 +/- 1.96 0.611% * 0.0208% (0.21 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QD LYS+ 65 9.38 +/- 1.50 0.139% * 0.0237% (0.25 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QD LYS+ 65 8.56 +/- 1.54 0.318% * 0.0098% (0.10 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QD LYS+ 33 12.72 +/- 2.55 0.031% * 0.0858% (0.89 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QD LYS+ 33 12.07 +/- 1.67 0.032% * 0.0777% (0.80 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QD LYS+ 33 14.08 +/- 2.45 0.014% * 0.0751% (0.78 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QD LYS+ 33 12.54 +/- 0.98 0.019% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - QD LYS+ 65 18.69 +/- 0.76 0.002% * 0.2393% (0.25 10.00 0.02 0.02) = 0.000% T HG3 GLN 30 - QD LYS+ 65 17.07 +/- 1.71 0.003% * 0.1165% (0.12 10.00 0.02 0.02) = 0.000% HB ILE 19 - QD LYS+ 65 11.88 +/- 1.28 0.027% * 0.0116% (0.12 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QD LYS+ 33 14.88 +/- 1.97 0.008% * 0.0356% (0.37 1.00 0.02 0.02) = 0.000% HB ILE 119 - HD3 LYS+ 111 13.51 +/- 0.67 0.011% * 0.0215% (0.22 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - QD LYS+ 33 26.05 +/- 1.01 0.000% * 0.8662% (0.90 10.00 0.02 0.02) = 0.000% HB ILE 119 - QD LYS+ 65 11.80 +/- 0.96 0.027% * 0.0053% (0.06 1.00 0.02 0.02) = 0.000% QB GLU- 114 - QD LYS+ 65 16.17 +/- 0.76 0.004% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HD3 LYS+ 111 29.02 +/- 0.82 0.000% * 0.4705% (0.49 10.00 0.02 0.02) = 0.000% QB GLU- 114 - QD LYS+ 33 21.24 +/- 1.16 0.001% * 0.0490% (0.51 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QD LYS+ 65 16.09 +/- 1.26 0.004% * 0.0053% (0.06 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HD3 LYS+ 111 26.01 +/- 1.16 0.000% * 0.0958% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HD3 LYS+ 111 26.41 +/- 1.53 0.000% * 0.0838% (0.87 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HD3 LYS+ 111 27.07 +/- 0.82 0.000% * 0.0958% (0.99 1.00 0.02 0.02) = 0.000% HB ILE 119 - QD LYS+ 33 20.98 +/- 1.62 0.001% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HD3 LYS+ 111 25.46 +/- 2.38 0.000% * 0.0397% (0.41 1.00 0.02 0.02) = 0.000% HB ILE 19 - HD3 LYS+ 111 25.65 +/- 0.41 0.000% * 0.0470% (0.49 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QD LYS+ 65 24.77 +/- 1.40 0.000% * 0.0215% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HD3 LYS+ 111 33.47 +/- 0.50 0.000% * 0.0867% (0.90 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QD LYS+ 65 22.49 +/- 1.26 0.001% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HD3 LYS+ 111 27.19 +/- 0.61 0.000% * 0.0215% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HD3 LYS+ 111 28.72 +/- 0.49 0.000% * 0.0269% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 4.43 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 = 315.4: * O T HG2 LYS+ 111 - HD3 LYS+ 111 2.28 +/- 0.02 99.807% * 96.9774% (1.00 10.00 6.21 315.41) = 100.000% kept HB2 LEU 31 - QD LYS+ 33 7.72 +/- 0.92 0.090% * 0.0861% (0.89 1.00 0.02 0.58) = 0.000% HG2 LYS+ 38 - QD LYS+ 33 9.50 +/- 0.44 0.020% * 0.0696% (0.72 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 65 8.35 +/- 0.50 0.047% * 0.0201% (0.21 1.00 0.02 1.67) = 0.000% HG2 LYS+ 99 - QD LYS+ 33 13.31 +/- 0.84 0.003% * 0.0779% (0.80 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HD3 LYS+ 111 11.35 +/- 0.77 0.007% * 0.0299% (0.31 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 33 12.31 +/- 0.73 0.004% * 0.0390% (0.40 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 33 15.44 +/- 1.97 0.001% * 0.0726% (0.75 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 33 15.34 +/- 0.91 0.001% * 0.0802% (0.83 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 33 15.01 +/- 1.04 0.001% * 0.0631% (0.65 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 65 12.63 +/- 0.78 0.004% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 99 - QD LYS+ 65 19.26 +/- 1.08 0.000% * 0.2153% (0.22 10.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HD3 LYS+ 111 16.25 +/- 0.80 0.001% * 0.0704% (0.73 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 65 20.21 +/- 0.80 0.000% * 0.2401% (0.25 10.00 0.02 0.02) = 0.000% HB2 LEU 63 - HD3 LYS+ 111 16.96 +/- 0.92 0.001% * 0.0810% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 33 16.46 +/- 1.71 0.001% * 0.0492% (0.51 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 65 13.32 +/- 1.07 0.003% * 0.0136% (0.14 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 33 26.47 +/- 0.99 0.000% * 0.8690% (0.90 10.00 0.02 0.02) = 0.000% QB ALA 88 - HD3 LYS+ 111 16.17 +/- 0.78 0.001% * 0.0435% (0.45 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - QD LYS+ 65 22.09 +/- 1.15 0.000% * 0.1922% (0.20 10.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 33 16.62 +/- 0.65 0.001% * 0.0296% (0.31 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HD3 LYS+ 111 14.99 +/- 0.68 0.001% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 84 - HD3 LYS+ 111 17.59 +/- 0.77 0.000% * 0.0331% (0.34 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 33 16.09 +/- 0.61 0.001% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% QB ALA 124 - HD3 LYS+ 111 20.34 +/- 0.60 0.000% * 0.0549% (0.57 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 33 19.63 +/- 0.56 0.000% * 0.0390% (0.40 1.00 0.02 0.02) = 0.000% HG LEU 98 - HD3 LYS+ 111 20.22 +/- 0.56 0.000% * 0.0435% (0.45 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 65 15.55 +/- 0.90 0.001% * 0.0074% (0.08 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HD3 LYS+ 111 24.03 +/- 0.69 0.000% * 0.0895% (0.92 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 65 20.29 +/- 1.21 0.000% * 0.0238% (0.25 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HD3 LYS+ 111 24.95 +/- 0.54 0.000% * 0.0870% (0.90 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 33 20.88 +/- 1.20 0.000% * 0.0268% (0.28 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 65 20.45 +/- 1.18 0.000% * 0.0222% (0.23 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 65 18.13 +/- 0.91 0.000% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HD3 LYS+ 111 27.15 +/- 0.60 0.000% * 0.0961% (0.99 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 65 16.53 +/- 0.73 0.001% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 65 19.44 +/- 0.71 0.000% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 65 22.78 +/- 0.65 0.000% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HD3 LYS+ 111 32.56 +/- 0.50 0.000% * 0.0777% (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 1408 (1.22, 1.64, 29.56 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 5.4, residual support = 315.4: * O T HG3 LYS+ 111 - HD3 LYS+ 111 2.93 +/- 0.02 91.449% * 97.4498% (1.00 10.00 5.40 315.41) = 99.997% kept HG LEU 71 - QD LYS+ 33 5.51 +/- 1.41 6.450% * 0.0359% (0.37 1.00 0.02 0.02) = 0.003% HB3 LEU 71 - QD LYS+ 33 6.51 +/- 1.29 1.464% * 0.0392% (0.40 1.00 0.02 0.02) = 0.001% HG13 ILE 19 - QD LYS+ 33 8.03 +/- 1.75 0.498% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 33 14.79 +/- 1.15 0.006% * 0.3277% (0.34 10.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HD3 LYS+ 111 10.45 +/- 0.55 0.048% * 0.0366% (0.38 1.00 0.02 26.58) = 0.000% T HG2 LYS+ 74 - QD LYS+ 65 13.21 +/- 1.56 0.015% * 0.0905% (0.09 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HD3 LYS+ 111 20.04 +/- 0.76 0.001% * 0.3657% (0.38 10.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - QD LYS+ 33 13.52 +/- 0.90 0.010% * 0.0298% (0.31 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 65 19.52 +/- 0.93 0.001% * 0.2412% (0.25 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - HD3 LYS+ 111 17.84 +/- 1.16 0.002% * 0.0966% (0.99 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 33 26.59 +/- 1.08 0.000% * 0.8733% (0.90 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 65 11.90 +/- 1.47 0.027% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD LYS+ 65 18.88 +/- 0.99 0.001% * 0.0823% (0.08 10.00 0.02 0.02) = 0.000% HB3 LEU 71 - QD LYS+ 65 14.03 +/- 0.95 0.008% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 33 19.63 +/- 0.70 0.001% * 0.0866% (0.89 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD LYS+ 65 14.16 +/- 1.23 0.008% * 0.0091% (0.09 1.00 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 65 14.39 +/- 1.09 0.008% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 65 22.82 +/- 0.94 0.000% * 0.0239% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HD3 LYS+ 111 25.41 +/- 0.40 0.000% * 0.0437% (0.45 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HD3 LYS+ 111 24.56 +/- 0.61 0.000% * 0.0332% (0.34 1.00 0.02 0.02) = 0.000% HG LEU 71 - HD3 LYS+ 111 26.12 +/- 0.61 0.000% * 0.0401% (0.41 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD LYS+ 33 26.46 +/- 1.68 0.000% * 0.0328% (0.34 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HD3 LYS+ 111 27.67 +/- 0.49 0.000% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.09 A, kept. Peak 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 = 315.4: * O T QE LYS+ 111 - HD3 LYS+ 111 2.55 +/- 0.06 99.978% * 98.5534% (1.00 10.00 4.97 315.41) = 100.000% kept HB2 CYS 21 - QD LYS+ 33 11.31 +/- 1.01 0.015% * 0.0500% (0.51 1.00 0.02 0.02) = 0.000% HB2 PHE 45 - HD3 LYS+ 111 15.27 +/- 0.57 0.002% * 0.0932% (0.95 1.00 0.02 0.02) = 0.000% T QE LYS+ 111 - QD LYS+ 65 18.32 +/- 0.92 0.001% * 0.2440% (0.25 10.00 0.02 0.02) = 0.000% T QE LYS+ 111 - QD LYS+ 33 25.45 +/- 1.01 0.000% * 0.8831% (0.90 10.00 0.02 0.02) = 0.000% HB2 PHE 45 - QD LYS+ 33 17.75 +/- 0.71 0.001% * 0.0835% (0.85 1.00 0.02 0.02) = 0.000% HB2 PHE 45 - QD LYS+ 65 17.44 +/- 0.80 0.001% * 0.0231% (0.23 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - QD LYS+ 65 16.92 +/- 1.37 0.001% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - HD3 LYS+ 111 25.10 +/- 0.66 0.000% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 1412 (4.53, 3.06, 42.92 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 315.4: * T HA LYS+ 111 - QE LYS+ 111 2.84 +/- 0.23 99.799% * 99.9354% (1.00 10.00 5.62 315.41) = 100.000% kept HA PRO 52 - QE LYS+ 111 8.28 +/- 0.73 0.201% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 1413 (2.02, 3.06, 42.92 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.05, residual support = 315.4: * T HB2 LYS+ 111 - QE LYS+ 111 3.57 +/- 0.39 93.813% * 98.9314% (1.00 10.00 6.06 315.41) = 99.996% kept QB GLU- 114 - QE LYS+ 111 5.94 +/- 0.67 6.121% * 0.0560% (0.57 1.00 0.02 2.08) = 0.004% HB ILE 119 - QE LYS+ 111 12.50 +/- 0.65 0.056% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - QE LYS+ 111 25.91 +/- 0.76 0.001% * 0.4816% (0.49 10.00 0.02 0.02) = 0.000% HB2 GLN 17 - QE LYS+ 111 22.60 +/- 1.16 0.002% * 0.0981% (0.99 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QE LYS+ 111 24.09 +/- 0.81 0.001% * 0.0981% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QE LYS+ 111 23.74 +/- 1.30 0.001% * 0.0858% (0.87 1.00 0.02 0.02) = 0.000% HB ILE 19 - QE LYS+ 111 22.69 +/- 0.43 0.002% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QE LYS+ 111 22.95 +/- 2.07 0.002% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QE LYS+ 111 29.84 +/- 0.39 0.000% * 0.0887% (0.90 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QE LYS+ 111 24.41 +/- 0.50 0.001% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QE LYS+ 111 26.95 +/- 0.39 0.001% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.19 A, kept. Peak 1414 (1.33, 3.06, 42.92 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 315.4: * O T HG2 LYS+ 111 - QE LYS+ 111 3.00 +/- 0.08 99.824% * 99.2615% (1.00 10.00 5.62 315.41) = 100.000% kept HB3 PRO 93 - QE LYS+ 111 9.27 +/- 0.67 0.125% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QE LYS+ 111 14.26 +/- 0.77 0.009% * 0.0721% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QE LYS+ 111 15.09 +/- 0.84 0.007% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 88 - QE LYS+ 111 14.69 +/- 0.67 0.008% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QE LYS+ 111 12.87 +/- 0.58 0.017% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 111 15.41 +/- 0.66 0.006% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 124 - QE LYS+ 111 19.02 +/- 0.52 0.002% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QE LYS+ 111 21.09 +/- 0.60 0.001% * 0.0916% (0.92 1.00 0.02 0.02) = 0.000% HG LEU 98 - QE LYS+ 111 19.04 +/- 0.43 0.002% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QE LYS+ 111 23.56 +/- 0.44 0.000% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QE LYS+ 111 24.77 +/- 0.48 0.000% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QE LYS+ 111 30.08 +/- 0.47 0.000% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.02 A, kept. Peak 1415 (1.22, 3.06, 42.92 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 315.4: * O T HG3 LYS+ 111 - QE LYS+ 111 2.03 +/- 0.14 99.953% * 99.3524% (1.00 10.00 5.44 315.41) = 100.000% kept HD2 LYS+ 112 - QE LYS+ 111 8.03 +/- 0.72 0.046% * 0.0373% (0.38 1.00 0.02 26.58) = 0.000% T HG2 LYS+ 74 - QE LYS+ 111 17.22 +/- 0.66 0.000% * 0.3729% (0.38 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - QE LYS+ 111 16.07 +/- 0.96 0.000% * 0.0985% (0.99 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - QE LYS+ 111 23.14 +/- 0.40 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HG LEU 71 - QE LYS+ 111 23.69 +/- 0.69 0.000% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - QE LYS+ 111 23.20 +/- 0.56 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QE LYS+ 111 24.40 +/- 0.49 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 1416 (1.69, 3.06, 42.92 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 315.4: * O T HD2 LYS+ 111 - QE LYS+ 111 2.23 +/- 0.06 99.949% * 98.3525% (1.00 10.00 4.97 315.41) = 100.000% kept HB3 MET 92 - QE LYS+ 111 9.27 +/- 0.82 0.022% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 111 9.21 +/- 0.66 0.022% * 0.0853% (0.87 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - QE LYS+ 111 11.92 +/- 1.26 0.006% * 0.0714% (0.73 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - QE LYS+ 111 20.76 +/- 1.27 0.000% * 0.6756% (0.69 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 111 18.32 +/- 0.92 0.000% * 0.1518% (0.15 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 111 18.33 +/- 0.82 0.000% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 111 20.13 +/- 0.38 0.000% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - QE LYS+ 111 20.02 +/- 0.56 0.000% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - QE LYS+ 111 27.40 +/- 0.46 0.000% * 0.3036% (0.31 10.00 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 111 20.51 +/- 0.78 0.000% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.59 A violated in 0 structures by 0.00 A, kept. Peak 1417 (1.64, 3.06, 42.92 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 315.4: * O T HD3 LYS+ 111 - QE LYS+ 111 2.55 +/- 0.06 99.976% * 98.5544% (1.00 10.00 4.97 315.41) = 100.000% kept QB ALA 57 - QE LYS+ 111 10.86 +/- 0.47 0.017% * 0.0983% (1.00 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 111 18.32 +/- 0.92 0.001% * 0.2457% (0.25 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QE LYS+ 111 16.38 +/- 0.63 0.001% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 111 14.02 +/- 0.36 0.004% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - QE LYS+ 111 25.45 +/- 1.01 0.000% * 0.8839% (0.90 10.00 0.02 0.02) = 0.000% HB3 LEU 123 - QE LYS+ 111 18.31 +/- 0.82 0.001% * 0.0884% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 111 20.51 +/- 0.78 0.000% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 1418 (3.06, 3.06, 42.92 ppm): 1 diagonal assignment: * QE LYS+ 111 - QE LYS+ 111 (1.00) kept Peak 1419 (3.46, 3.46, 61.33 ppm): 1 diagonal assignment: * HA LYS+ 112 - HA LYS+ 112 (1.00) kept Peak 1420 (1.37, 3.46, 61.33 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 235.3: * O T HB2 LYS+ 112 - HA LYS+ 112 2.92 +/- 0.08 99.822% * 98.3538% (1.00 10.00 6.00 235.31) = 100.000% kept HB3 PRO 93 - HA LYS+ 112 9.02 +/- 0.68 0.131% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% T HB VAL 42 - HA LYS+ 112 15.93 +/- 0.57 0.004% * 0.9304% (0.95 10.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA LYS+ 112 14.22 +/- 0.38 0.008% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA LYS+ 112 15.40 +/- 1.21 0.005% * 0.0930% (0.95 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA LYS+ 112 12.24 +/- 0.78 0.020% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 112 19.81 +/- 0.57 0.001% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 112 17.77 +/- 0.61 0.002% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA LYS+ 112 16.54 +/- 0.60 0.003% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 112 18.27 +/- 0.45 0.002% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 112 17.91 +/- 0.39 0.002% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA LYS+ 112 24.14 +/- 1.15 0.000% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HA LYS+ 112 26.31 +/- 0.66 0.000% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 112 26.27 +/- 1.67 0.000% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 1421 (0.36, 3.46, 61.33 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.08, residual support = 235.3: * O T HG2 LYS+ 112 - HA LYS+ 112 2.24 +/- 0.35 99.987% * 99.8441% (1.00 10.00 6.08 235.31) = 100.000% kept QG1 VAL 42 - HA LYS+ 112 11.43 +/- 0.47 0.009% * 0.0834% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 47 - HA LYS+ 112 13.45 +/- 0.61 0.004% * 0.0725% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 1422 (1.05, 3.46, 61.33 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 235.3: * O T HG3 LYS+ 112 - HA LYS+ 112 3.34 +/- 0.36 99.534% * 99.8009% (1.00 10.00 5.75 235.31) = 100.000% kept HG LEU 63 - HA LYS+ 112 9.70 +/- 1.27 0.243% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HA LYS+ 112 9.72 +/- 0.45 0.212% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HA LYS+ 112 16.11 +/- 0.48 0.010% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HA LYS+ 112 22.56 +/- 0.61 0.001% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 1 structures by 0.12 A, kept. Peak 1423 (1.20, 3.46, 61.33 ppm): 6 chemical-shift based assignments, quality = 0.784, support = 6.37, residual support = 235.3: O T HB3 LYS+ 112 - HA LYS+ 112 2.69 +/- 0.21 92.657% * 43.2573% (0.76 10.00 6.47 235.31) = 91.502% kept * T HD2 LYS+ 112 - HA LYS+ 112 4.34 +/- 0.28 6.576% * 56.6026% (1.00 10.00 5.37 235.31) = 8.497% kept HG3 LYS+ 111 - HA LYS+ 112 6.45 +/- 0.47 0.737% * 0.0212% (0.38 1.00 0.02 26.58) = 0.000% QG2 THR 94 - HA LYS+ 112 10.61 +/- 0.50 0.029% * 0.0453% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HA LYS+ 112 20.97 +/- 0.61 0.000% * 0.0561% (0.99 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HA LYS+ 112 18.82 +/- 0.79 0.001% * 0.0175% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 1424 (3.46, 1.37, 32.81 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 235.3: * O T HA LYS+ 112 - HB2 LYS+ 112 2.92 +/- 0.08 99.355% * 98.8850% (1.00 10.00 6.00 235.31) = 99.999% kept HB2 HIS 122 - HB VAL 42 7.15 +/- 0.79 0.618% * 0.0748% (0.76 1.00 0.02 0.02) = 0.000% T HA LYS+ 112 - HB VAL 42 15.93 +/- 0.57 0.004% * 0.8336% (0.84 10.00 0.02 0.02) = 0.000% HB THR 46 - HB VAL 42 12.61 +/- 0.43 0.016% * 0.0539% (0.55 1.00 0.02 0.02) = 0.000% HB THR 46 - HB2 LYS+ 112 15.34 +/- 1.05 0.005% * 0.0640% (0.65 1.00 0.02 0.02) = 0.000% HB2 HIS 122 - HB2 LYS+ 112 17.51 +/- 0.49 0.002% * 0.0887% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 1425 (1.37, 1.37, 32.81 ppm): 2 diagonal assignments: * HB2 LYS+ 112 - HB2 LYS+ 112 (1.00) kept HB VAL 42 - HB VAL 42 (0.80) kept Peak 1426 (0.36, 1.37, 32.81 ppm): 6 chemical-shift based assignments, quality = 0.763, support = 4.71, residual support = 115.6: O T QG1 VAL 42 - HB VAL 42 2.13 +/- 0.01 84.987% * 40.6012% (0.70 10.00 4.20 85.55) = 79.948% kept * O T HG2 LYS+ 112 - HB2 LYS+ 112 2.86 +/- 0.14 15.010% * 57.6594% (1.00 10.00 6.74 235.31) = 20.052% kept T QG1 VAL 42 - HB2 LYS+ 112 13.77 +/- 0.50 0.001% * 0.4816% (0.84 10.00 0.02 0.02) = 0.000% T QB ALA 47 - HB2 LYS+ 112 14.11 +/- 0.71 0.001% * 0.4187% (0.73 10.00 0.02 0.02) = 0.000% T QB ALA 47 - HB VAL 42 15.25 +/- 0.30 0.001% * 0.3530% (0.61 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 112 - HB VAL 42 16.78 +/- 0.89 0.000% * 0.4861% (0.84 10.00 0.02 0.02) = 0.000% Distance limit 3.04 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 = 5.75, residual support = 235.3: * O T HG3 LYS+ 112 - HB2 LYS+ 112 2.32 +/- 0.07 99.807% * 98.8037% (1.00 10.00 5.75 235.31) = 100.000% kept HG LEU 63 - HB VAL 42 7.59 +/- 0.90 0.137% * 0.0637% (0.64 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HB VAL 42 8.89 +/- 0.43 0.033% * 0.0208% (0.21 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 112 - HB VAL 42 18.27 +/- 1.09 0.000% * 0.8329% (0.84 10.00 0.02 0.02) = 0.000% HG LEU 63 - HB2 LYS+ 112 12.40 +/- 1.19 0.005% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HB2 LYS+ 112 11.24 +/- 0.48 0.008% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HB VAL 42 11.38 +/- 0.68 0.008% * 0.0313% (0.32 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HB VAL 42 13.88 +/- 0.51 0.002% * 0.0505% (0.51 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HB2 LYS+ 112 18.83 +/- 0.45 0.000% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HB2 LYS+ 112 24.39 +/- 0.61 0.000% * 0.0599% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 1428 (1.20, 1.37, 32.81 ppm): 12 chemical-shift based assignments, quality = 0.773, support = 7.14, residual support = 235.3: O T HB3 LYS+ 112 - HB2 LYS+ 112 1.75 +/- 0.00 97.099% * 42.8460% (0.76 10.00 7.18 235.31) = 96.459% kept * O T HD2 LYS+ 112 - HB2 LYS+ 112 3.40 +/- 0.45 2.724% * 56.0644% (1.00 10.00 6.08 235.31) = 3.540% kept HB3 LEU 71 - HB VAL 42 5.34 +/- 0.16 0.124% * 0.0468% (0.84 1.00 0.02 4.53) = 0.000% HG3 LYS+ 111 - HB2 LYS+ 112 6.41 +/- 0.50 0.049% * 0.0210% (0.38 1.00 0.02 26.58) = 0.000% QG2 THR 94 - HB VAL 42 9.52 +/- 0.20 0.004% * 0.0378% (0.68 1.00 0.02 0.02) = 0.000% QG2 THR 94 - HB2 LYS+ 112 12.36 +/- 0.53 0.001% * 0.0449% (0.80 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 112 - HB VAL 42 18.76 +/- 0.80 0.000% * 0.4726% (0.84 10.00 0.02 0.02) = 0.000% T HB3 LYS+ 112 - HB VAL 42 18.26 +/- 0.72 0.000% * 0.3612% (0.64 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - HB VAL 42 15.66 +/- 0.65 0.000% * 0.0146% (0.26 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB VAL 42 18.62 +/- 0.39 0.000% * 0.0177% (0.32 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HB2 LYS+ 112 23.77 +/- 0.62 0.000% * 0.0556% (0.99 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HB2 LYS+ 112 20.52 +/- 0.78 0.000% * 0.0173% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1429 (3.46, 0.36, 25.56 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.08, residual support = 235.3: * O T HA LYS+ 112 - HG2 LYS+ 112 2.24 +/- 0.35 99.997% * 99.8459% (1.00 10.00 6.08 235.31) = 100.000% kept HB THR 46 - HG2 LYS+ 112 13.80 +/- 1.55 0.002% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HB2 HIS 122 - HG2 LYS+ 112 15.82 +/- 0.72 0.001% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 1430 (1.37, 0.36, 25.56 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.74, residual support = 235.3: * O T HB2 LYS+ 112 - HG2 LYS+ 112 2.86 +/- 0.14 99.857% * 98.3538% (1.00 10.00 6.74 235.31) = 100.000% kept HB3 PRO 93 - HG2 LYS+ 112 9.44 +/- 1.24 0.107% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% T HB VAL 42 - HG2 LYS+ 112 16.78 +/- 0.89 0.003% * 0.9304% (0.95 10.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HG2 LYS+ 112 14.93 +/- 1.52 0.007% * 0.0930% (0.95 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HG2 LYS+ 112 15.88 +/- 0.36 0.004% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG2 LYS+ 112 12.78 +/- 1.18 0.015% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HG2 LYS+ 112 20.26 +/- 1.14 0.001% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG2 LYS+ 112 18.31 +/- 1.01 0.002% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG2 LYS+ 112 17.24 +/- 0.78 0.002% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG2 LYS+ 112 19.57 +/- 0.68 0.001% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% QB LEU 98 - HG2 LYS+ 112 19.10 +/- 0.48 0.001% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HG2 LYS+ 112 25.73 +/- 1.14 0.000% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HG2 LYS+ 112 26.96 +/- 1.02 0.000% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 12 - HG2 LYS+ 112 26.09 +/- 1.99 0.000% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 1431 (0.36, 0.36, 25.56 ppm): 1 diagonal assignment: * HG2 LYS+ 112 - HG2 LYS+ 112 (1.00) kept Peak 1432 (1.05, 0.36, 25.56 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 6.93, residual support = 235.3: * O T HG3 LYS+ 112 - HG2 LYS+ 112 1.75 +/- 0.00 99.995% * 99.8009% (1.00 10.00 6.93 235.31) = 100.000% kept HG LEU 63 - HG2 LYS+ 112 10.28 +/- 1.55 0.004% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HG2 LYS+ 112 10.95 +/- 0.45 0.002% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HG2 LYS+ 112 17.60 +/- 0.58 0.000% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HG2 LYS+ 112 23.19 +/- 1.10 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.47 A violated in 0 structures by 0.00 A, kept. Peak 1433 (1.20, 0.36, 25.56 ppm): 6 chemical-shift based assignments, quality = 0.886, support = 6.65, residual support = 235.3: * O T HD2 LYS+ 112 - HG2 LYS+ 112 2.96 +/- 0.16 45.053% * 56.6026% (1.00 10.00 6.41 235.31) = 51.845% kept O T HB3 LYS+ 112 - HG2 LYS+ 112 2.86 +/- 0.15 54.756% * 43.2573% (0.76 10.00 6.91 235.31) = 48.155% kept HG3 LYS+ 111 - HG2 LYS+ 112 7.59 +/- 0.55 0.177% * 0.0212% (0.38 1.00 0.02 26.58) = 0.000% QG2 THR 94 - HG2 LYS+ 112 11.67 +/- 0.72 0.013% * 0.0453% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HG2 LYS+ 112 21.72 +/- 0.95 0.000% * 0.0561% (0.99 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HG2 LYS+ 112 19.83 +/- 1.16 0.001% * 0.0175% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 1434 (3.46, 1.05, 25.56 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 235.3: * O T HA LYS+ 112 - HG3 LYS+ 112 3.34 +/- 0.36 99.977% * 99.8459% (1.00 10.00 5.75 235.31) = 100.000% kept HB THR 46 - HG3 LYS+ 112 14.45 +/- 1.49 0.018% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HB2 HIS 122 - HG3 LYS+ 112 17.41 +/- 0.82 0.006% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.75 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 = 5.75, residual support = 235.3: * O T HB2 LYS+ 112 - HG3 LYS+ 112 2.32 +/- 0.07 99.972% * 98.3538% (1.00 10.00 5.75 235.31) = 100.000% kept HB3 PRO 93 - HG3 LYS+ 112 10.00 +/- 1.20 0.022% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% T HB VAL 42 - HG3 LYS+ 112 18.27 +/- 1.09 0.000% * 0.9304% (0.95 10.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HG3 LYS+ 112 15.97 +/- 1.57 0.001% * 0.0930% (0.95 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HG3 LYS+ 112 17.15 +/- 0.62 0.001% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 112 13.91 +/- 1.18 0.002% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HG3 LYS+ 112 21.45 +/- 1.24 0.000% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG3 LYS+ 112 18.79 +/- 0.98 0.000% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 112 18.44 +/- 0.83 0.000% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 112 21.01 +/- 0.82 0.000% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% QB LEU 98 - HG3 LYS+ 112 20.41 +/- 0.68 0.000% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HG3 LYS+ 112 27.14 +/- 1.23 0.000% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HG3 LYS+ 112 28.39 +/- 1.19 0.000% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 12 - HG3 LYS+ 112 27.03 +/- 2.06 0.000% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 1436 (0.36, 1.05, 25.56 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.93, residual support = 235.3: * O T HG2 LYS+ 112 - HG3 LYS+ 112 1.75 +/- 0.00 99.999% * 99.8441% (1.00 10.00 6.93 235.31) = 100.000% kept QG1 VAL 42 - HG3 LYS+ 112 13.41 +/- 0.90 0.001% * 0.0834% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 47 - HG3 LYS+ 112 13.62 +/- 1.10 0.001% * 0.0725% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 2.63 A violated in 0 structures by 0.00 A, kept. Peak 1437 (1.05, 1.05, 25.56 ppm): 1 diagonal assignment: * HG3 LYS+ 112 - HG3 LYS+ 112 (1.00) kept Peak 1438 (1.20, 1.05, 25.56 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 5.57, residual support = 235.3: * O T HD2 LYS+ 112 - HG3 LYS+ 112 2.40 +/- 0.10 73.956% * 78.8093% (1.00 10.00 5.44 235.31) = 91.450% kept O HB3 LYS+ 112 - HG3 LYS+ 112 2.86 +/- 0.14 25.954% * 20.9956% (0.76 1.00 6.97 235.31) = 8.550% kept HG3 LYS+ 111 - HG3 LYS+ 112 7.61 +/- 0.51 0.085% * 0.0296% (0.38 1.00 0.02 26.58) = 0.000% QG2 THR 94 - HG3 LYS+ 112 12.48 +/- 0.83 0.004% * 0.0631% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HG3 LYS+ 112 23.21 +/- 1.12 0.000% * 0.0781% (0.99 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HG3 LYS+ 112 20.55 +/- 1.10 0.000% * 0.0243% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 0 structures by 0.00 A, kept. Peak 1439 (3.46, 1.20, 29.98 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.37, residual support = 235.3: * T HA LYS+ 112 - HD2 LYS+ 112 4.34 +/- 0.28 99.922% * 99.8459% (1.00 10.00 5.37 235.31) = 100.000% kept HB THR 46 - HD2 LYS+ 112 15.47 +/- 1.27 0.053% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HB2 HIS 122 - HD2 LYS+ 112 17.53 +/- 0.81 0.025% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 1440 (1.37, 1.20, 29.98 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.08, residual support = 235.3: * O T HB2 LYS+ 112 - HD2 LYS+ 112 3.40 +/- 0.45 99.783% * 98.3538% (1.00 10.00 6.08 235.31) = 100.000% kept HB3 PRO 93 - HD2 LYS+ 112 11.42 +/- 1.06 0.155% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% T HB VAL 42 - HD2 LYS+ 112 18.76 +/- 0.80 0.005% * 0.9304% (0.95 10.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HD2 LYS+ 112 15.31 +/- 1.25 0.015% * 0.0930% (0.95 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HD2 LYS+ 112 18.30 +/- 0.53 0.006% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HD2 LYS+ 112 14.81 +/- 0.74 0.019% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HD2 LYS+ 112 22.12 +/- 0.90 0.002% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 84 - HD2 LYS+ 112 20.03 +/- 0.98 0.004% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 124 - HD2 LYS+ 112 18.09 +/- 1.18 0.006% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% QB LEU 98 - HD2 LYS+ 112 21.15 +/- 0.59 0.002% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HG LEU 98 - HD2 LYS+ 112 21.88 +/- 0.69 0.002% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HD2 LYS+ 112 27.99 +/- 1.05 0.000% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% QB ALA 12 - HD2 LYS+ 112 26.70 +/- 2.02 0.001% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HD2 LYS+ 112 28.82 +/- 0.91 0.000% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 1441 (0.36, 1.20, 29.98 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.41, residual support = 235.3: * O T HG2 LYS+ 112 - HD2 LYS+ 112 2.96 +/- 0.16 99.983% * 99.8441% (1.00 10.00 6.41 235.31) = 100.000% kept QG1 VAL 42 - HD2 LYS+ 112 13.91 +/- 0.61 0.010% * 0.0834% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 47 - HD2 LYS+ 112 14.76 +/- 1.09 0.007% * 0.0725% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 1442 (1.05, 1.20, 29.98 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 235.3: * O T HG3 LYS+ 112 - HD2 LYS+ 112 2.40 +/- 0.10 99.986% * 99.8009% (1.00 10.00 5.44 235.31) = 100.000% kept HG LEU 63 - HD2 LYS+ 112 11.88 +/- 1.47 0.009% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HD2 LYS+ 112 12.97 +/- 0.65 0.004% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HD2 LYS+ 112 19.76 +/- 0.69 0.000% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HD2 LYS+ 112 24.98 +/- 0.99 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.43 A violated in 0 structures by 0.03 A, kept. Peak 1443 (1.20, 1.20, 29.98 ppm): 1 diagonal assignment: * HD2 LYS+ 112 - HD2 LYS+ 112 (1.00) kept Peak 1444 (4.37, 4.37, 57.38 ppm): 1 diagonal assignment: * HA ASP- 113 - HA ASP- 113 (1.00) kept Peak 1445 (2.68, 4.37, 57.38 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 2.0, residual support = 13.6: * O T QB ASP- 113 - HA ASP- 113 2.47 +/- 0.11 100.000% *100.0000% (1.00 10.00 2.00 13.58) = 100.000% kept Distance limit 2.74 A violated in 0 structures by 0.00 A, kept. Peak 1446 (4.37, 2.68, 39.79 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 13.6: * O T HA ASP- 113 - QB ASP- 113 2.47 +/- 0.11 99.948% * 99.1713% (1.00 10.00 2.00 13.58) = 100.000% kept T HA PHE 59 - QB ASP- 113 10.67 +/- 0.40 0.016% * 0.5615% (0.57 10.00 0.02 0.02) = 0.000% HA ILE 56 - QB ASP- 113 9.41 +/- 0.38 0.034% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HA LEU 123 - QB ASP- 113 15.87 +/- 0.32 0.001% * 0.0522% (0.53 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - QB ASP- 113 20.21 +/- 0.52 0.000% * 0.0828% (0.84 1.00 0.02 0.02) = 0.000% HA ASN 35 - QB ASP- 113 25.95 +/- 0.51 0.000% * 0.0681% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 1447 (2.68, 2.68, 39.79 ppm): 1 diagonal assignment: * QB ASP- 113 - QB ASP- 113 (1.00) kept Peak 1448 (4.14, 4.14, 59.59 ppm): 2 diagonal assignments: * HA GLU- 114 - HA GLU- 114 (1.00) kept HA LEU 115 - HA LEU 115 (0.32) kept Peak 1449 (2.00, 4.14, 59.59 ppm): 22 chemical-shift based assignments, quality = 0.927, support = 3.14, residual support = 44.8: * O T QB GLU- 114 - HA GLU- 114 2.25 +/- 0.11 69.108% * 63.8790% (0.97 10.00 3.00 38.25) = 95.115% kept O T HB2 LEU 115 - HA LEU 115 2.64 +/- 0.16 27.409% * 6.0284% (0.09 10.00 6.22 231.84) = 3.560% kept T QB GLU- 114 - HA LEU 115 4.16 +/- 0.35 2.090% * 29.3979% (0.44 10.00 4.84 16.09) = 1.324% kept HB2 LYS+ 111 - HA GLU- 114 4.79 +/- 0.58 1.002% * 0.0481% (0.73 1.00 0.02 2.08) = 0.001% T HB2 LEU 115 - HA GLU- 114 5.76 +/- 0.32 0.262% * 0.1310% (0.20 10.00 0.02 16.09) = 0.001% HB2 LYS+ 111 - HA LEU 115 6.68 +/- 0.45 0.110% * 0.0221% (0.33 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HA LEU 115 9.68 +/- 0.75 0.014% * 0.0068% (0.10 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HA GLU- 114 12.74 +/- 0.90 0.003% * 0.0147% (0.22 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA LEU 115 16.15 +/- 2.43 0.001% * 0.0264% (0.40 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA GLU- 114 19.73 +/- 2.61 0.000% * 0.0574% (0.87 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA LEU 115 17.82 +/- 0.45 0.000% * 0.0281% (0.42 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA LEU 115 18.01 +/- 0.97 0.000% * 0.0244% (0.37 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA LEU 115 17.10 +/- 1.54 0.000% * 0.0125% (0.19 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA LEU 115 19.01 +/- 0.81 0.000% * 0.0244% (0.37 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA GLU- 114 22.39 +/- 0.49 0.000% * 0.0611% (0.92 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA GLU- 114 20.83 +/- 1.90 0.000% * 0.0272% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA GLU- 114 22.74 +/- 0.95 0.000% * 0.0530% (0.80 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA GLU- 114 22.94 +/- 0.85 0.000% * 0.0530% (0.80 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA GLU- 114 31.81 +/- 0.39 0.000% * 0.0626% (0.95 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA LEU 115 28.14 +/- 0.41 0.000% * 0.0288% (0.44 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA LEU 115 21.79 +/- 0.81 0.000% * 0.0041% (0.06 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA GLU- 114 25.97 +/- 0.89 0.000% * 0.0090% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.56 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 = 0.892, support = 3.65, residual support = 33.9: * O T QG GLU- 114 - HA GLU- 114 3.10 +/- 0.31 65.319% * 68.1764% (1.00 10.00 3.48 38.25) = 80.376% kept T QG GLU- 114 - HA LEU 115 4.03 +/- 1.13 34.654% * 31.3756% (0.46 10.00 4.34 16.09) = 19.624% kept HG2 PRO 52 - HA GLU- 114 15.09 +/- 1.20 0.006% * 0.0469% (0.69 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HA LEU 115 13.47 +/- 1.26 0.012% * 0.0216% (0.32 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HA GLU- 114 16.65 +/- 1.22 0.003% * 0.0682% (1.00 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HA LEU 115 15.33 +/- 1.28 0.005% * 0.0314% (0.46 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HA LEU 115 22.29 +/- 0.82 0.000% * 0.0308% (0.45 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HA GLU- 114 26.01 +/- 0.71 0.000% * 0.0670% (0.98 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA GLU- 114 30.10 +/- 0.79 0.000% * 0.0682% (1.00 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA LEU 115 26.62 +/- 0.66 0.000% * 0.0314% (0.46 1.00 0.02 0.02) = 0.000% QB MET 11 - HA LEU 115 28.10 +/- 2.49 0.000% * 0.0107% (0.16 1.00 0.02 0.02) = 0.000% QB MET 11 - HA GLU- 114 31.92 +/- 2.63 0.000% * 0.0233% (0.34 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HA GLU- 114 33.18 +/- 0.42 0.000% * 0.0333% (0.49 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HA LEU 115 29.65 +/- 0.43 0.000% * 0.0153% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.11 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 = 37.8: * O T HA GLU- 114 - QB GLU- 114 2.25 +/- 0.11 96.914% * 59.0968% (0.97 10.00 3.00 38.25) = 97.867% kept T HA LEU 115 - QB GLU- 114 4.16 +/- 0.35 3.075% * 40.5940% (0.66 10.00 4.84 16.09) = 2.133% kept T HA ARG+ 54 - QB GLU- 114 14.01 +/- 0.73 0.002% * 0.1035% (0.17 10.00 0.02 0.02) = 0.000% HA CYS 53 - QB GLU- 114 10.99 +/- 0.65 0.009% * 0.0117% (0.19 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QB GLU- 114 18.43 +/- 1.05 0.000% * 0.0570% (0.93 1.00 0.02 0.02) = 0.000% HA ALA 34 - QB GLU- 114 20.36 +/- 0.83 0.000% * 0.0494% (0.81 1.00 0.02 0.02) = 0.000% HA ASN 28 - QB GLU- 114 20.90 +/- 0.67 0.000% * 0.0382% (0.62 1.00 0.02 0.02) = 0.000% HA THR 26 - QB GLU- 114 24.97 +/- 0.66 0.000% * 0.0494% (0.81 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 1452 (2.00, 2.00, 29.90 ppm): 1 diagonal assignment: * QB GLU- 114 - QB GLU- 114 (0.93) kept Peak 1453 (2.31, 2.00, 29.90 ppm): 7 chemical-shift based assignments, quality = 0.963, support = 3.53, residual support = 38.2: * O T QG GLU- 114 - QB GLU- 114 2.11 +/- 0.04 99.994% * 99.1187% (0.96 10.00 3.53 38.25) = 100.000% kept HG2 PRO 52 - QB GLU- 114 11.83 +/- 1.01 0.004% * 0.0682% (0.66 1.00 0.02 0.02) = 0.000% HG2 MET 92 - QB GLU- 114 12.89 +/- 1.01 0.002% * 0.0991% (0.96 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - QB GLU- 114 21.55 +/- 0.75 0.000% * 0.0974% (0.95 1.00 0.02 0.02) = 0.000% T HG3 GLU- 25 - QB GLU- 114 28.11 +/- 0.53 0.000% * 0.4835% (0.47 10.00 0.02 0.02) = 0.000% HG3 GLU- 36 - QB GLU- 114 26.29 +/- 0.92 0.000% * 0.0991% (0.96 1.00 0.02 0.02) = 0.000% QB MET 11 - QB GLU- 114 28.50 +/- 2.29 0.000% * 0.0339% (0.33 1.00 0.02 0.02) = 0.000% Distance limit 2.62 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 = 0.914, support = 3.71, residual support = 32.3: * O T HA GLU- 114 - QG GLU- 114 3.10 +/- 0.31 65.288% * 59.1519% (1.00 10.00 3.48 38.25) = 73.295% kept T HA LEU 115 - QG GLU- 114 4.03 +/- 1.13 34.630% * 40.6319% (0.69 10.00 4.34 16.09) = 26.705% kept HA CYS 53 - QG GLU- 114 10.09 +/- 1.03 0.065% * 0.0117% (0.20 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - QG GLU- 114 13.07 +/- 1.04 0.013% * 0.0104% (0.17 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QG GLU- 114 19.12 +/- 0.80 0.001% * 0.0571% (0.96 1.00 0.02 0.02) = 0.000% HA ALA 34 - QG GLU- 114 20.68 +/- 0.79 0.001% * 0.0494% (0.83 1.00 0.02 0.02) = 0.000% HA ASN 28 - QG GLU- 114 20.97 +/- 0.75 0.001% * 0.0383% (0.65 1.00 0.02 0.02) = 0.000% HA THR 26 - QG GLU- 114 24.89 +/- 0.91 0.000% * 0.0494% (0.83 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.05 A, kept. Peak 1455 (2.00, 2.31, 37.32 ppm): 11 chemical-shift based assignments, quality = 0.952, support = 3.46, residual support = 37.0: * O T QB GLU- 114 - QG GLU- 114 2.11 +/- 0.04 60.978% * 89.2566% (0.96 10.00 3.53 38.25) = 96.591% kept HB2 LYS+ 111 - QG GLU- 114 2.49 +/- 0.54 34.137% * 4.9848% (0.72 1.00 1.48 2.08) = 3.020% kept HB2 LEU 115 - QG GLU- 114 3.97 +/- 1.28 4.878% * 4.4989% (0.20 1.00 4.92 16.09) = 0.389% HG3 PRO 58 - QG GLU- 114 10.50 +/- 1.22 0.006% * 0.0206% (0.22 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QG GLU- 114 18.29 +/- 2.03 0.000% * 0.0802% (0.87 1.00 0.02 0.02) = 0.000% T HB3 GLU- 25 - QG GLU- 114 26.80 +/- 0.87 0.000% * 0.8749% (0.94 10.00 0.02 0.02) = 0.000% HB ILE 19 - QG GLU- 114 18.97 +/- 1.15 0.000% * 0.0854% (0.92 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QG GLU- 114 19.51 +/- 1.56 0.000% * 0.0741% (0.80 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QG GLU- 114 20.29 +/- 1.00 0.000% * 0.0741% (0.80 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QG GLU- 114 19.14 +/- 1.40 0.000% * 0.0380% (0.41 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - QG GLU- 114 22.06 +/- 1.06 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 = 0.682, support = 5.63, residual support = 193.7: * O T HB2 LEU 115 - HA LEU 115 2.64 +/- 0.16 23.613% * 69.1361% (0.84 10.00 6.22 231.84) = 79.370% kept O T QB GLU- 114 - HA GLU- 114 2.25 +/- 0.11 59.630% * 5.8384% (0.07 10.00 3.00 38.25) = 16.926% kept T QB GLU- 114 - HA LEU 115 4.16 +/- 0.35 1.812% * 21.3387% (0.26 10.00 4.84 16.09) = 1.879% kept O HB3 ARG+ 54 - HA ARG+ 54 2.88 +/- 0.22 14.606% * 2.5667% (0.13 1.00 4.76 160.75) = 1.823% kept T HB2 LEU 115 - HA GLU- 114 5.76 +/- 0.32 0.227% * 0.1892% (0.23 10.00 0.02 16.09) = 0.002% HG3 PRO 58 - HA ARG+ 54 7.09 +/- 0.85 0.086% * 0.0387% (0.47 1.00 0.02 0.02) = 0.000% T HB2 LEU 115 - HA ARG+ 54 11.50 +/- 0.69 0.004% * 0.3876% (0.47 10.00 0.02 0.02) = 0.000% HG3 PRO 58 - HA LEU 115 9.68 +/- 0.75 0.012% * 0.0690% (0.83 1.00 0.02 0.02) = 0.000% T QB GLU- 114 - HA ARG+ 54 14.01 +/- 0.73 0.001% * 0.1196% (0.14 10.00 0.02 0.02) = 0.000% HB2 LEU 67 - HA LEU 115 13.29 +/- 1.76 0.002% * 0.0554% (0.67 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HA GLU- 114 12.74 +/- 0.90 0.002% * 0.0189% (0.23 1.00 0.02 0.02) = 0.000% HB VAL 18 - HA LEU 115 14.34 +/- 1.55 0.001% * 0.0364% (0.44 1.00 0.02 0.02) = 0.000% HB VAL 18 - HA ARG+ 54 13.42 +/- 1.01 0.002% * 0.0204% (0.25 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA LEU 115 16.15 +/- 2.43 0.001% * 0.0310% (0.37 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA LEU 115 14.77 +/- 0.81 0.001% * 0.0192% (0.23 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA LEU 115 17.82 +/- 0.45 0.000% * 0.0259% (0.31 1.00 0.02 0.02) = 0.000% HB2 LEU 67 - HA ARG+ 54 18.87 +/- 0.76 0.000% * 0.0310% (0.37 1.00 0.02 0.02) = 0.000% HB2 LEU 67 - HA GLU- 114 17.36 +/- 1.96 0.000% * 0.0151% (0.18 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA ARG+ 54 18.12 +/- 1.17 0.000% * 0.0145% (0.18 1.00 0.02 0.02) = 0.000% HB VAL 18 - HA GLU- 114 19.07 +/- 1.55 0.000% * 0.0100% (0.12 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA GLU- 114 19.73 +/- 2.61 0.000% * 0.0085% (0.10 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA GLU- 114 17.22 +/- 0.62 0.000% * 0.0053% (0.06 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA ARG+ 54 22.02 +/- 1.52 0.000% * 0.0174% (0.21 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA GLU- 114 22.39 +/- 0.49 0.000% * 0.0071% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 1459 (1.48, 4.12, 59.41 ppm): 30 chemical-shift based assignments, quality = 0.329, support = 6.37, residual support = 231.8: O T HB3 LEU 115 - HA LEU 115 2.28 +/- 0.10 93.028% * 25.2077% (0.26 10.00 6.37 231.84) = 84.671% kept * O T HG LEU 115 - HA LEU 115 3.65 +/- 0.21 5.991% * 70.8443% (0.72 10.00 6.38 231.84) = 15.325% kept T HG LEU 115 - HA GLU- 114 6.21 +/- 0.80 0.378% * 0.1938% (0.20 10.00 0.02 16.09) = 0.003% T HB3 LEU 115 - HA GLU- 114 6.45 +/- 0.20 0.187% * 0.0690% (0.07 10.00 0.02 16.09) = 0.000% QB ALA 120 - HA LEU 115 7.49 +/- 0.21 0.077% * 0.0708% (0.72 1.00 0.02 0.02) = 0.000% T HG LEU 115 - HA ARG+ 54 11.77 +/- 0.87 0.006% * 0.3972% (0.41 10.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA LEU 115 7.08 +/- 0.50 0.119% * 0.0182% (0.19 1.00 0.02 0.02) = 0.000% T HB3 LEU 40 - HA LEU 115 14.49 +/- 0.66 0.002% * 0.8095% (0.83 10.00 0.02 0.02) = 0.000% QB ALA 120 - HA GLU- 114 7.79 +/- 0.32 0.060% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% T HG LEU 67 - HA LEU 115 13.88 +/- 2.58 0.003% * 0.3358% (0.34 10.00 0.02 0.02) = 0.000% T HB3 LEU 115 - HA ARG+ 54 11.46 +/- 0.76 0.006% * 0.1413% (0.14 10.00 0.02 0.02) = 0.000% T HG LEU 40 - HA LEU 115 12.99 +/- 0.56 0.003% * 0.2521% (0.26 10.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA GLU- 114 7.83 +/- 1.60 0.126% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA ARG+ 54 12.30 +/- 1.42 0.005% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% T HB3 LEU 40 - HA GLU- 114 17.63 +/- 0.63 0.000% * 0.2215% (0.23 10.00 0.02 0.02) = 0.000% T QG2 THR 26 - HA LEU 115 19.79 +/- 0.55 0.000% * 0.2786% (0.28 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LEU 115 15.01 +/- 0.90 0.001% * 0.0495% (0.51 1.00 0.02 0.02) = 0.000% T HG LEU 40 - HA GLU- 114 16.00 +/- 0.61 0.001% * 0.0690% (0.07 10.00 0.02 0.02) = 0.000% T HB3 LEU 40 - HA ARG+ 54 23.12 +/- 1.28 0.000% * 0.4539% (0.46 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA LEU 115 14.24 +/- 0.80 0.002% * 0.0227% (0.23 1.00 0.02 0.02) = 0.000% T HG LEU 67 - HA ARG+ 54 20.16 +/- 1.01 0.000% * 0.1883% (0.19 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA ARG+ 54 14.41 +/- 1.14 0.002% * 0.0127% (0.13 1.00 0.02 0.02) = 0.000% QB ALA 120 - HA ARG+ 54 17.37 +/- 0.46 0.000% * 0.0397% (0.41 1.00 0.02 0.02) = 0.000% T HG LEU 40 - HA ARG+ 54 22.16 +/- 1.14 0.000% * 0.1413% (0.14 10.00 0.02 0.02) = 0.000% T QG2 THR 26 - HA GLU- 114 23.28 +/- 0.54 0.000% * 0.0762% (0.08 10.00 0.02 0.02) = 0.000% HG LEU 67 - HA GLU- 114 17.65 +/- 3.00 0.001% * 0.0092% (0.09 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA ARG+ 54 18.76 +/- 1.03 0.000% * 0.0156% (0.16 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA GLU- 114 19.49 +/- 0.80 0.000% * 0.0136% (0.14 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA ARG+ 54 20.02 +/- 0.77 0.000% * 0.0102% (0.10 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA GLU- 114 18.63 +/- 0.90 0.000% * 0.0062% (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 1460 (0.43, 4.12, 59.41 ppm): 6 chemical-shift based assignments, quality = 0.826, support = 6.19, residual support = 228.4: * T QD1 LEU 115 - HA LEU 115 3.96 +/- 0.25 92.760% * 78.0672% (0.84 10.00 6.22 231.84) = 98.408% kept T QD1 LEU 115 - HA GLU- 114 6.48 +/- 0.48 5.453% * 21.3596% (0.23 10.00 4.36 16.09) = 1.583% kept T QD1 LEU 115 - HA ARG+ 54 8.05 +/- 0.56 1.606% * 0.4377% (0.47 10.00 0.02 0.02) = 0.010% QG1 VAL 75 - HA LEU 115 13.66 +/- 0.92 0.067% * 0.0738% (0.79 1.00 0.02 0.02) = 0.000% QG1 VAL 75 - HA ARG+ 54 12.90 +/- 1.10 0.094% * 0.0414% (0.44 1.00 0.02 0.02) = 0.000% QG1 VAL 75 - HA GLU- 114 16.51 +/- 0.85 0.020% * 0.0202% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.22 A, kept. Peak 1461 (0.59, 4.12, 59.41 ppm): 21 chemical-shift based assignments, quality = 0.796, support = 7.42, residual support = 228.2: * T QD2 LEU 115 - HA LEU 115 3.36 +/- 0.39 78.298% * 77.6784% (0.81 10.00 7.47 231.84) = 98.325% kept T QD2 LEU 115 - HA GLU- 114 5.69 +/- 0.53 4.825% * 21.2532% (0.22 10.00 4.35 16.09) = 1.658% kept QD1 LEU 63 - HA LEU 115 4.97 +/- 0.52 10.223% * 0.0761% (0.79 1.00 0.02 0.02) = 0.013% QD2 LEU 63 - HA LEU 115 5.61 +/- 0.79 5.695% * 0.0302% (0.31 1.00 0.02 0.02) = 0.003% T QD2 LEU 115 - HA ARG+ 54 9.51 +/- 0.44 0.176% * 0.4355% (0.45 10.00 0.02 0.02) = 0.001% QD1 LEU 63 - HA GLU- 114 8.82 +/- 0.50 0.283% * 0.0208% (0.22 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HA LEU 115 11.00 +/- 0.39 0.075% * 0.0615% (0.64 1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HA ARG+ 54 11.28 +/- 0.67 0.065% * 0.0427% (0.44 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HA GLU- 114 9.07 +/- 0.72 0.248% * 0.0083% (0.09 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HA LEU 115 14.61 +/- 0.65 0.014% * 0.0761% (0.79 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HA GLU- 114 12.13 +/- 0.52 0.039% * 0.0168% (0.17 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HA ARG+ 54 13.06 +/- 0.80 0.026% * 0.0169% (0.18 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HA ARG+ 54 16.60 +/- 1.19 0.006% * 0.0427% (0.44 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HA LEU 115 18.19 +/- 0.63 0.003% * 0.0761% (0.79 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HA ARG+ 54 16.78 +/- 0.93 0.006% * 0.0427% (0.44 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HA LEU 115 16.87 +/- 0.49 0.005% * 0.0248% (0.26 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HA GLU- 114 17.99 +/- 0.75 0.004% * 0.0208% (0.22 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HA ARG+ 54 17.25 +/- 0.90 0.005% * 0.0139% (0.14 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HA ARG+ 54 20.79 +/- 0.74 0.002% * 0.0345% (0.36 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HA GLU- 114 21.22 +/- 0.53 0.001% * 0.0208% (0.22 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HA GLU- 114 19.51 +/- 0.47 0.002% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 6 structures by 0.41 A, kept. Peak 1462 (4.12, 1.98, 42.01 ppm): 9 chemical-shift based assignments, quality = 0.835, support = 6.22, residual support = 231.8: * O T HA LEU 115 - HB2 LEU 115 2.64 +/- 0.16 98.901% * 98.0930% (0.84 10.00 6.22 231.84) = 99.995% kept T HA GLU- 114 - HB2 LEU 115 5.76 +/- 0.32 1.079% * 0.4006% (0.34 10.00 0.02 16.09) = 0.004% T HA ARG+ 54 - HB2 LEU 115 11.50 +/- 0.69 0.017% * 1.0841% (0.92 10.00 0.02 0.02) = 0.000% HA ALA 124 - HB2 LEU 115 17.44 +/- 0.88 0.001% * 0.0981% (0.84 1.00 0.02 0.02) = 0.000% HA ASN 28 - HB2 LEU 115 22.32 +/- 0.63 0.000% * 0.1019% (0.87 1.00 0.02 0.02) = 0.000% HA ALA 34 - HB2 LEU 115 21.49 +/- 0.75 0.000% * 0.0807% (0.69 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HB2 LEU 115 21.65 +/- 1.57 0.000% * 0.0572% (0.49 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB2 LEU 115 21.50 +/- 0.78 0.000% * 0.0483% (0.41 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HB2 LEU 115 27.79 +/- 0.80 0.000% * 0.0362% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.58 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 = 0.411, support = 6.17, residual support = 231.8: O T HB3 LEU 115 - HB2 LEU 115 1.75 +/- 0.00 92.603% * 25.8976% (0.31 10.00 6.15 231.84) = 81.688% kept * O T HG LEU 115 - HB2 LEU 115 2.74 +/- 0.25 7.386% * 72.7830% (0.87 10.00 6.24 231.84) = 18.312% kept QB ALA 120 - HB2 LEU 115 9.04 +/- 0.39 0.005% * 0.0728% (0.87 1.00 0.02 0.02) = 0.000% T HB3 LEU 40 - HB2 LEU 115 16.41 +/- 1.12 0.000% * 0.8316% (0.99 10.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB2 LEU 115 9.47 +/- 0.55 0.004% * 0.0187% (0.22 1.00 0.02 0.02) = 0.000% T HG LEU 40 - HB2 LEU 115 14.97 +/- 0.95 0.000% * 0.2590% (0.31 10.00 0.02 0.02) = 0.000% HG LEU 67 - HB2 LEU 115 15.22 +/- 2.52 0.000% * 0.0345% (0.41 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HB2 LEU 115 14.64 +/- 0.84 0.000% * 0.0509% (0.61 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB2 LEU 115 14.22 +/- 1.19 0.000% * 0.0233% (0.28 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LEU 115 20.00 +/- 0.69 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 = 231.8: * O T QD1 LEU 115 - HB2 LEU 115 2.39 +/- 0.28 99.996% * 99.9055% (1.00 10.00 6.00 231.84) = 100.000% kept QG1 VAL 75 - HB2 LEU 115 13.48 +/- 0.84 0.004% * 0.0945% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 1466 (0.59, 1.98, 42.01 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 7.24, residual support = 231.8: * O T QD2 LEU 115 - HB2 LEU 115 2.77 +/- 0.45 97.322% * 99.5578% (0.97 10.00 7.24 231.84) = 99.998% kept QD1 LEU 63 - HB2 LEU 115 5.87 +/- 1.01 1.957% * 0.0976% (0.95 1.00 0.02 0.02) = 0.002% QD2 LEU 63 - HB2 LEU 115 6.90 +/- 1.20 0.700% * 0.0387% (0.38 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HB2 LEU 115 13.01 +/- 0.60 0.012% * 0.0788% (0.76 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HB2 LEU 115 15.23 +/- 0.69 0.005% * 0.0976% (0.95 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LEU 115 18.14 +/- 0.58 0.002% * 0.0976% (0.95 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 LEU 115 17.04 +/- 0.47 0.003% * 0.0318% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.43 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 = 0.715, support = 6.32, residual support = 226.8: * O T HA LEU 115 - HG LEU 115 3.65 +/- 0.21 92.678% * 69.7478% (0.72 10.00 6.38 231.84) = 97.674% kept T HA GLU- 114 - HG LEU 115 6.21 +/- 0.80 5.400% * 28.4836% (0.30 10.00 3.77 16.09) = 2.324% kept T HA ARG+ 54 - HG LEU 115 11.77 +/- 0.87 0.125% * 0.7708% (0.80 10.00 0.02 0.02) = 0.001% HA ALA 34 - HG LEU 40 8.03 +/- 0.72 1.036% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% T HA LEU 115 - HG LEU 40 12.99 +/- 0.56 0.049% * 0.2369% (0.25 10.00 0.02 0.02) = 0.000% HA1 GLY 101 - HG LEU 40 9.96 +/- 1.25 0.401% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% HA ALA 124 - HG LEU 40 10.81 +/- 1.43 0.213% * 0.0237% (0.25 1.00 0.02 0.02) = 0.000% T HA GLU- 114 - HG LEU 40 16.00 +/- 0.61 0.014% * 0.0967% (0.10 10.00 0.02 0.02) = 0.000% HA ASN 28 - HG LEU 40 14.43 +/- 1.07 0.029% * 0.0246% (0.26 1.00 0.02 0.02) = 0.000% HA ALA 124 - HG LEU 115 16.88 +/- 0.91 0.010% * 0.0697% (0.72 1.00 0.02 0.02) = 0.000% T HA ARG+ 54 - HG LEU 40 22.16 +/- 1.14 0.002% * 0.2618% (0.27 10.00 0.02 0.02) = 0.000% HA GLU- 36 - HG LEU 40 13.87 +/- 0.69 0.034% * 0.0088% (0.09 1.00 0.02 0.02) = 0.000% HA ALA 34 - HG LEU 115 22.23 +/- 1.17 0.002% * 0.0574% (0.60 1.00 0.02 0.02) = 0.000% HA ASN 28 - HG LEU 115 23.76 +/- 1.09 0.001% * 0.0724% (0.75 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HG LEU 115 22.80 +/- 1.19 0.002% * 0.0406% (0.42 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HG LEU 115 23.31 +/- 0.77 0.002% * 0.0343% (0.36 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HG LEU 40 23.21 +/- 1.09 0.002% * 0.0117% (0.12 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HG LEU 115 28.62 +/- 1.14 0.000% * 0.0258% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.02 A, kept. Peak 1468 (1.98, 1.48, 26.92 ppm): 16 chemical-shift based assignments, quality = 0.867, support = 6.24, residual support = 231.8: * O T HB2 LEU 115 - HG LEU 115 2.74 +/- 0.25 96.639% * 98.2266% (0.87 10.00 6.24 231.84) = 99.997% kept T HB2 LEU 67 - HG LEU 40 8.37 +/- 2.24 0.450% * 0.2671% (0.24 10.00 0.02 0.02) = 0.001% HG3 PRO 58 - HG LEU 115 7.00 +/- 1.05 0.803% * 0.0980% (0.87 1.00 0.02 0.02) = 0.001% QB GLU- 114 - HG LEU 115 5.83 +/- 0.85 1.985% * 0.0303% (0.27 1.00 0.02 16.09) = 0.001% T HB2 LEU 67 - HG LEU 115 14.26 +/- 1.76 0.010% * 0.7865% (0.69 10.00 0.02 0.02) = 0.000% T HB2 LEU 115 - HG LEU 40 14.97 +/- 0.95 0.005% * 0.3336% (0.29 10.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG LEU 40 11.01 +/- 2.01 0.054% * 0.0150% (0.13 1.00 0.02 0.02) = 0.000% HB VAL 18 - HG LEU 115 14.64 +/- 1.37 0.006% * 0.0517% (0.46 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HG LEU 115 12.75 +/- 0.89 0.010% * 0.0273% (0.24 1.00 0.02 0.02) = 0.000% HB VAL 18 - HG LEU 40 13.17 +/- 1.99 0.013% * 0.0176% (0.16 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG LEU 115 16.80 +/- 2.38 0.004% * 0.0440% (0.39 1.00 0.02 0.02) = 0.000% HB ILE 19 - HG LEU 40 12.51 +/- 0.90 0.013% * 0.0125% (0.11 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG LEU 40 14.10 +/- 0.74 0.006% * 0.0103% (0.09 1.00 0.02 0.02) = 0.000% HB ILE 19 - HG LEU 115 18.93 +/- 1.16 0.001% * 0.0369% (0.33 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HG LEU 40 19.18 +/- 0.84 0.001% * 0.0333% (0.29 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HG LEU 40 24.29 +/- 0.93 0.000% * 0.0093% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.08 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 = 6.16, residual support = 231.8: * O T QD1 LEU 115 - HG LEU 115 2.11 +/- 0.02 99.996% * 99.5358% (0.87 10.00 6.16 231.84) = 100.000% kept T QD1 LEU 115 - HG LEU 40 13.47 +/- 0.93 0.002% * 0.3381% (0.29 10.00 0.02 0.02) = 0.000% QG1 VAL 75 - HG LEU 115 14.89 +/- 1.06 0.001% * 0.0942% (0.82 1.00 0.02 0.02) = 0.000% QG1 VAL 75 - HG LEU 40 13.84 +/- 1.06 0.001% * 0.0320% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 4.37 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 = 7.37, residual support = 231.8: * O T QD2 LEU 115 - HG LEU 115 2.09 +/- 0.01 97.759% * 99.0740% (0.84 10.00 7.37 231.84) = 99.999% kept QD1 LEU 104 - HG LEU 40 4.59 +/- 0.70 1.536% * 0.0266% (0.23 1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HG LEU 115 6.32 +/- 1.08 0.248% * 0.0971% (0.82 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HG LEU 115 6.90 +/- 1.27 0.212% * 0.0385% (0.33 1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HG LEU 40 7.28 +/- 0.79 0.073% * 0.0330% (0.28 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HG LEU 40 6.63 +/- 1.05 0.150% * 0.0131% (0.11 1.00 0.02 0.02) = 0.000% T QD2 LEU 115 - HG LEU 40 12.93 +/- 0.89 0.002% * 0.3365% (0.28 10.00 0.02 0.02) = 0.000% QD1 LEU 73 - HG LEU 40 9.10 +/- 0.84 0.017% * 0.0330% (0.28 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HG LEU 115 13.52 +/- 0.69 0.001% * 0.0785% (0.66 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HG LEU 115 16.19 +/- 1.10 0.001% * 0.0971% (0.82 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HG LEU 40 15.99 +/- 1.03 0.001% * 0.0330% (0.28 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HG LEU 115 19.45 +/- 0.86 0.000% * 0.0971% (0.82 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HG LEU 40 14.61 +/- 1.07 0.001% * 0.0108% (0.09 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HG LEU 115 18.49 +/- 0.74 0.000% * 0.0317% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 1472 (4.12, 0.43, 25.13 ppm): 9 chemical-shift based assignments, quality = 0.824, support = 6.18, residual support = 226.7: * T HA LEU 115 - QD1 LEU 115 3.96 +/- 0.25 92.867% * 70.2377% (0.84 10.00 6.22 231.84) = 97.637% kept T HA GLU- 114 - QD1 LEU 115 6.48 +/- 0.48 5.459% * 28.6837% (0.34 10.00 4.36 16.09) = 2.344% kept T HA ARG+ 54 - QD1 LEU 115 8.05 +/- 0.56 1.609% * 0.7762% (0.92 10.00 0.02 0.02) = 0.019% HA ALA 124 - QD1 LEU 115 15.32 +/- 0.88 0.029% * 0.0702% (0.84 1.00 0.02 0.02) = 0.000% HA ASN 28 - QD1 LEU 115 19.26 +/- 0.73 0.007% * 0.0729% (0.87 1.00 0.02 0.02) = 0.000% HA ALA 34 - QD1 LEU 115 18.58 +/- 0.94 0.009% * 0.0578% (0.69 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QD1 LEU 115 18.19 +/- 0.54 0.011% * 0.0346% (0.41 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QD1 LEU 115 19.45 +/- 1.31 0.007% * 0.0409% (0.49 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QD1 LEU 115 23.94 +/- 0.93 0.002% * 0.0260% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 4.45 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 = 231.8: * O T HB2 LEU 115 - QD1 LEU 115 2.39 +/- 0.28 94.364% * 99.6279% (1.00 10.00 6.00 231.84) = 99.995% kept HG3 PRO 58 - QD1 LEU 115 4.57 +/- 0.78 4.360% * 0.0994% (1.00 1.00 0.02 0.02) = 0.005% QB GLU- 114 - QD1 LEU 115 5.54 +/- 0.68 1.200% * 0.0307% (0.31 1.00 0.02 16.09) = 0.000% HB3 ARG+ 54 - QD1 LEU 115 8.92 +/- 0.83 0.039% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HB VAL 18 - QD1 LEU 115 11.27 +/- 0.96 0.015% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HB2 LEU 67 - QD1 LEU 115 12.04 +/- 1.15 0.009% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QD1 LEU 115 14.35 +/- 2.05 0.009% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HB ILE 19 - QD1 LEU 115 15.03 +/- 0.74 0.002% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 1474 (1.48, 0.43, 25.13 ppm): 10 chemical-shift based assignments, quality = 0.783, support = 6.16, residual support = 231.8: * O T HG LEU 115 - QD1 LEU 115 2.11 +/- 0.02 66.486% * 72.7830% (0.87 10.00 6.16 231.84) = 84.808% kept O T HB3 LEU 115 - QD1 LEU 115 2.40 +/- 0.24 33.471% * 25.8976% (0.31 10.00 6.15 231.84) = 15.192% kept QB ALA 120 - QD1 LEU 115 8.23 +/- 0.56 0.022% * 0.0728% (0.87 1.00 0.02 0.02) = 0.000% T HB3 LEU 40 - QD1 LEU 115 14.50 +/- 1.13 0.001% * 0.8316% (0.99 10.00 0.02 0.02) = 0.000% T HG LEU 40 - QD1 LEU 115 13.47 +/- 0.93 0.001% * 0.2590% (0.31 10.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QD1 LEU 115 9.37 +/- 0.66 0.010% * 0.0187% (0.22 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD1 LEU 115 11.75 +/- 0.91 0.003% * 0.0509% (0.61 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD1 LEU 115 10.80 +/- 1.13 0.005% * 0.0233% (0.28 1.00 0.02 0.02) = 0.000% HG LEU 67 - QD1 LEU 115 12.77 +/- 1.73 0.002% * 0.0345% (0.41 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QD1 LEU 115 16.69 +/- 0.54 0.000% * 0.0286% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.22 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 = 231.8: * O T QD2 LEU 115 - QD1 LEU 115 2.03 +/- 0.06 99.132% * 99.5578% (0.97 10.00 7.24 231.84) = 99.999% kept QD1 LEU 63 - QD1 LEU 115 5.17 +/- 0.80 0.622% * 0.0976% (0.95 1.00 0.02 0.02) = 0.001% QD2 LEU 63 - QD1 LEU 115 6.12 +/- 0.98 0.242% * 0.0387% (0.38 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - QD1 LEU 115 12.05 +/- 0.65 0.002% * 0.0788% (0.76 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - QD1 LEU 115 12.99 +/- 0.73 0.002% * 0.0976% (0.95 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - QD1 LEU 115 15.31 +/- 0.51 0.001% * 0.0976% (0.95 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - QD1 LEU 115 14.67 +/- 0.34 0.001% * 0.0318% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.09 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 = 0.794, support = 7.39, residual support = 226.4: * T HA LEU 115 - QD2 LEU 115 3.36 +/- 0.39 93.791% * 70.2377% (0.81 10.00 7.47 231.84) = 97.472% kept T HA GLU- 114 - QD2 LEU 115 5.69 +/- 0.53 5.951% * 28.6837% (0.33 10.00 4.35 16.09) = 2.526% kept T HA ARG+ 54 - QD2 LEU 115 9.51 +/- 0.44 0.223% * 0.7762% (0.89 10.00 0.02 0.02) = 0.003% HA ALA 124 - QD2 LEU 115 13.76 +/- 0.91 0.022% * 0.0702% (0.81 1.00 0.02 0.02) = 0.000% HA ALA 34 - QD2 LEU 115 18.46 +/- 0.87 0.004% * 0.0578% (0.66 1.00 0.02 0.02) = 0.000% HA ASN 28 - QD2 LEU 115 19.98 +/- 0.80 0.002% * 0.0729% (0.84 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QD2 LEU 115 19.26 +/- 1.09 0.003% * 0.0409% (0.47 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QD2 LEU 115 19.80 +/- 0.57 0.003% * 0.0346% (0.40 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QD2 LEU 115 23.84 +/- 0.85 0.001% * 0.0260% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 6 structures by 0.42 A, kept. Peak 1478 (1.98, 0.59, 23.43 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 7.24, residual support = 231.8: * O T HB2 LEU 115 - QD2 LEU 115 2.77 +/- 0.45 93.698% * 99.6279% (0.97 10.00 7.24 231.84) = 99.995% kept HG3 PRO 58 - QD2 LEU 115 5.00 +/- 0.73 4.226% * 0.0994% (0.96 1.00 0.02 0.02) = 0.005% QB GLU- 114 - QD2 LEU 115 5.42 +/- 0.54 1.933% * 0.0307% (0.30 1.00 0.02 16.09) = 0.001% HB2 LEU 67 - QD2 LEU 115 11.41 +/- 1.44 0.042% * 0.0798% (0.77 1.00 0.02 0.02) = 0.000% HB VAL 18 - QD2 LEU 115 11.81 +/- 1.13 0.030% * 0.0524% (0.51 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - QD2 LEU 115 10.45 +/- 0.37 0.049% * 0.0277% (0.27 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QD2 LEU 115 13.41 +/- 1.68 0.017% * 0.0447% (0.43 1.00 0.02 0.02) = 0.000% HB ILE 19 - QD2 LEU 115 15.55 +/- 0.81 0.005% * 0.0374% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 3.91 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 = 0.78, support = 7.37, residual support = 231.8: * O T HG LEU 115 - QD2 LEU 115 2.09 +/- 0.01 74.938% * 72.7830% (0.84 10.00 7.37 231.84) = 89.411% kept O T HB3 LEU 115 - QD2 LEU 115 2.68 +/- 0.48 24.942% * 25.8976% (0.30 10.00 7.35 231.84) = 10.589% kept QB ALA 120 - QD2 LEU 115 6.59 +/- 0.38 0.082% * 0.0728% (0.84 1.00 0.02 0.02) = 0.000% T HB3 LEU 40 - QD2 LEU 115 13.95 +/- 0.96 0.001% * 0.8316% (0.96 10.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QD2 LEU 115 8.12 +/- 0.67 0.025% * 0.0187% (0.21 1.00 0.02 0.02) = 0.000% T HG LEU 40 - QD2 LEU 115 12.93 +/- 0.89 0.001% * 0.2590% (0.30 10.00 0.02 0.02) = 0.000% HG LEU 67 - QD2 LEU 115 11.95 +/- 2.20 0.004% * 0.0345% (0.40 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD2 LEU 115 10.56 +/- 0.84 0.005% * 0.0233% (0.27 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD2 LEU 115 12.84 +/- 1.00 0.002% * 0.0509% (0.59 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QD2 LEU 115 17.44 +/- 0.76 0.000% * 0.0286% (0.33 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 1480 (0.43, 0.59, 23.43 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 7.24, residual support = 231.8: * O T QD1 LEU 115 - QD2 LEU 115 2.03 +/- 0.06 99.998% * 99.9055% (0.97 10.00 7.24 231.84) = 100.000% kept QG1 VAL 75 - QD2 LEU 115 12.64 +/- 0.80 0.002% * 0.0945% (0.91 1.00 0.02 0.02) = 0.000% Distance limit 2.41 A violated in 0 structures by 0.00 A, kept. Peak 1481 (0.59, 0.59, 23.43 ppm): 1 diagonal assignment: * QD2 LEU 115 - QD2 LEU 115 (0.93) kept Peak 1482 (4.01, 4.01, 60.31 ppm): 1 diagonal assignment: * HA GLN 116 - HA GLN 116 (1.00) kept Peak 1483 (2.37, 4.01, 60.31 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 123.6: * O T HB2 GLN 116 - HA GLN 116 2.93 +/- 0.08 99.416% * 98.6426% (1.00 10.00 5.31 123.60) = 100.000% kept HB2 PRO 58 - HA GLN 116 7.25 +/- 0.85 0.565% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% HB3 PHE 97 - HA GLN 116 12.45 +/- 0.41 0.018% * 0.0952% (0.97 1.00 0.02 0.02) = 0.000% T HB2 GLU- 100 - HA GLN 116 22.92 +/- 0.50 0.000% * 0.9669% (0.98 10.00 0.02 0.02) = 0.000% T QG GLN 32 - HA GLN 116 25.34 +/- 0.62 0.000% * 0.1952% (0.20 10.00 0.02 0.02) = 0.000% QG GLU- 79 - HA GLN 116 24.34 +/- 0.75 0.000% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.14 A, kept. Peak 1484 (2.54, 4.01, 60.31 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.23, residual support = 123.6: * O T HG2 GLN 116 - HA GLN 116 2.30 +/- 0.37 99.968% * 99.8732% (1.00 10.00 5.23 123.60) = 100.000% kept HB3 PHE 95 - HA GLN 116 10.16 +/- 0.48 0.032% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% HG2 GLU- 25 - HA GLN 116 32.05 +/- 0.71 0.000% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.03 A, kept. Peak 1485 (4.01, 2.37, 29.51 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 123.6: * O T HA GLN 116 - HB2 GLN 116 2.93 +/- 0.08 99.995% * 98.1197% (1.00 10.00 5.31 123.60) = 100.000% kept HA VAL 70 - HB2 GLN 116 18.95 +/- 0.73 0.001% * 0.0981% (1.00 1.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HB2 GLN 116 28.67 +/- 0.52 0.000% * 0.8511% (0.87 10.00 0.02 0.02) = 0.000% HA VAL 18 - HB2 GLN 116 19.00 +/- 0.54 0.001% * 0.0674% (0.69 1.00 0.02 0.02) = 0.000% T HA GLU- 29 - HB2 GLN 116 30.30 +/- 0.59 0.000% * 0.7125% (0.73 10.00 0.02 0.02) = 0.000% HA1 GLY 16 - HB2 GLN 116 20.31 +/- 0.96 0.001% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HA SER 48 - HB2 GLN 116 22.90 +/- 0.97 0.000% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HB2 SER 37 - HB2 GLN 116 27.26 +/- 0.51 0.000% * 0.0478% (0.49 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB2 GLN 116 30.07 +/- 0.80 0.000% * 0.0595% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.08 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 = 5.81, residual support = 123.6: * O T HG2 GLN 116 - HB2 GLN 116 2.72 +/- 0.12 99.982% * 99.8732% (1.00 10.00 5.81 123.60) = 100.000% kept HB3 PHE 95 - HB2 GLN 116 11.53 +/- 0.38 0.018% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% HG2 GLU- 25 - HB2 GLN 116 33.79 +/- 0.59 0.000% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.23 A, kept. Peak 1488 (4.01, 2.54, 34.75 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.23, residual support = 123.6: * O T HA GLN 116 - HG2 GLN 116 2.30 +/- 0.37 99.998% * 99.5202% (1.00 10.00 5.23 123.60) = 100.000% kept HA VAL 70 - HG2 GLN 116 18.22 +/- 0.61 0.001% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% HA VAL 18 - HG2 GLN 116 17.65 +/- 0.75 0.001% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HG2 GLN 116 18.72 +/- 1.02 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA SER 48 - HG2 GLN 116 22.17 +/- 1.31 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HG2 GLN 116 28.09 +/- 0.57 0.000% * 0.0863% (0.87 1.00 0.02 0.02) = 0.000% HB2 SER 37 - HG2 GLN 116 26.57 +/- 0.55 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HG2 GLN 116 29.83 +/- 0.63 0.000% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG2 GLN 116 30.02 +/- 0.85 0.000% * 0.0604% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.01 A, kept. Peak 1489 (2.37, 2.54, 34.75 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.81, residual support = 123.6: * O T HB2 GLN 116 - HG2 GLN 116 2.72 +/- 0.12 99.490% * 99.6852% (1.00 10.00 5.81 123.60) = 100.000% kept HB2 PRO 58 - HG2 GLN 116 6.81 +/- 0.78 0.505% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HB3 PHE 97 - HG2 GLN 116 14.43 +/- 0.46 0.005% * 0.0962% (0.97 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HG2 GLN 116 25.01 +/- 0.61 0.000% * 0.0977% (0.98 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HG2 GLN 116 24.93 +/- 0.95 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QG GLN 32 - HG2 GLN 116 26.93 +/- 0.64 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.23 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 = 1.73, residual support = 16.9: * O T QB SER 117 - HA SER 117 2.41 +/- 0.13 99.138% * 97.7623% (1.00 10.00 1.73 16.88) = 99.999% kept HA LYS+ 121 - HA SER 117 6.28 +/- 0.40 0.375% * 0.0946% (0.84 1.00 0.02 0.02) = 0.000% HA ALA 120 - HA SER 117 5.91 +/- 0.14 0.481% * 0.0466% (0.41 1.00 0.02 5.54) = 0.000% HA PHE 60 - HA SER 117 13.08 +/- 0.63 0.004% * 0.0687% (0.61 1.00 0.02 0.02) = 0.000% T HA2 GLY 51 - HA SER 117 22.57 +/- 0.64 0.000% * 1.0160% (0.90 10.00 0.02 0.02) = 0.000% HB THR 94 - HA SER 117 17.30 +/- 0.41 0.001% * 0.0866% (0.76 1.00 0.02 0.02) = 0.000% T QB SER 48 - HA SER 117 24.85 +/- 0.58 0.000% * 0.7329% (0.65 10.00 0.02 0.02) = 0.000% T QB SER 85 - HA SER 117 26.56 +/- 0.59 0.000% * 0.1748% (0.15 10.00 0.02 0.02) = 0.000% HA2 GLY 16 - HA SER 117 21.19 +/- 1.14 0.000% * 0.0175% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 1493 (4.24, 3.93, 63.04 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 1.73, residual support = 16.9: * O T HA SER 117 - QB SER 117 2.41 +/- 0.13 99.944% * 98.9917% (1.00 10.00 1.73 16.88) = 100.000% kept T HA1 GLY 51 - QB SER 48 9.26 +/- 0.80 0.039% * 0.0460% (0.04 10.00 0.02 0.02) = 0.000% HA ASP- 62 - QB SER 117 13.34 +/- 0.48 0.004% * 0.0649% (0.57 1.00 0.02 0.02) = 0.000% HA ALA 57 - QB SER 117 14.32 +/- 0.58 0.002% * 0.0431% (0.38 1.00 0.02 0.02) = 0.000% T HA1 GLY 51 - QB SER 117 19.41 +/- 0.77 0.000% * 0.1770% (0.15 10.00 0.02 0.02) = 0.000% HA ALA 57 - QB SER 48 12.42 +/- 0.80 0.006% * 0.0112% (0.10 1.00 0.02 0.02) = 0.000% HB THR 26 - QB SER 85 14.56 +/- 0.39 0.002% * 0.0142% (0.12 1.00 0.02 0.02) = 0.000% T HA SER 117 - QB SER 48 24.85 +/- 0.58 0.000% * 0.2983% (0.26 10.00 0.02 0.02) = 0.000% HB THR 26 - QB SER 48 16.76 +/- 0.77 0.001% * 0.0239% (0.21 1.00 0.02 0.02) = 0.000% T HA1 GLY 51 - QB SER 85 19.28 +/- 1.21 0.000% * 0.0273% (0.02 10.00 0.02 0.02) = 0.000% T HA SER 117 - QB SER 85 26.56 +/- 0.59 0.000% * 0.1770% (0.15 10.00 0.02 0.02) = 0.000% HA ASP- 62 - QB SER 48 19.69 +/- 0.77 0.000% * 0.0169% (0.15 1.00 0.02 0.02) = 0.000% HB THR 26 - QB SER 117 27.53 +/- 0.55 0.000% * 0.0919% (0.80 1.00 0.02 0.02) = 0.000% HA ALA 57 - QB SER 85 19.90 +/- 0.78 0.000% * 0.0066% (0.06 1.00 0.02 0.02) = 0.000% HA ASP- 62 - QB SER 85 25.51 +/- 0.38 0.000% * 0.0100% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 1494 (3.93, 3.93, 63.04 ppm): 3 diagonal assignments: * QB SER 117 - QB SER 117 (1.00) kept QB SER 48 - QB SER 48 (0.17) kept QB SER 85 - QB SER 85 (0.02) kept Peak 1497 (3.69, 3.69, 66.88 ppm): 1 diagonal assignment: * HA ILE 119 - HA ILE 119 (1.00) kept Peak 1498 (2.03, 3.69, 66.88 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 6.52, residual support = 250.6: * O T HB ILE 119 - HA ILE 119 2.94 +/- 0.07 99.908% * 99.2403% (0.87 10.00 6.52 250.57) = 100.000% kept HB3 PRO 68 - HA ILE 119 12.21 +/- 1.82 0.035% * 0.0916% (0.80 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA ILE 119 11.90 +/- 0.47 0.023% * 0.0557% (0.49 1.00 0.02 0.02) = 0.000% HB VAL 108 - HA ILE 119 13.55 +/- 0.30 0.011% * 0.0740% (0.65 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA ILE 119 14.40 +/- 0.37 0.007% * 0.0318% (0.28 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA ILE 119 15.63 +/- 0.87 0.005% * 0.0470% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA ILE 119 15.80 +/- 0.76 0.004% * 0.0470% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA ILE 119 18.13 +/- 0.73 0.002% * 0.0992% (0.87 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA ILE 119 18.60 +/- 0.47 0.002% * 0.1056% (0.92 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA ILE 119 17.84 +/- 0.78 0.002% * 0.0648% (0.57 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA ILE 119 20.35 +/- 0.85 0.001% * 0.1144% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA ILE 119 28.02 +/- 0.53 0.000% * 0.0285% (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 1499 (0.96, 3.69, 66.88 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 6.84, residual support = 250.6: * O T QG2 ILE 119 - HA ILE 119 2.70 +/- 0.22 95.716% * 99.7168% (1.00 10.00 6.84 250.57) = 99.999% kept QD1 LEU 67 - HA ILE 119 6.88 +/- 2.71 4.123% * 0.0197% (0.20 1.00 0.02 0.02) = 0.001% QD2 LEU 40 - HA ILE 119 8.36 +/- 0.22 0.118% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HA ILE 119 12.84 +/- 0.51 0.009% * 0.0865% (0.87 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HA ILE 119 13.13 +/- 0.53 0.008% * 0.0943% (0.95 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HA ILE 119 11.02 +/- 0.44 0.023% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA ILE 119 15.91 +/- 0.94 0.003% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.86 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 = 6.58, residual support = 250.6: * O T HG12 ILE 119 - HA ILE 119 2.59 +/- 0.63 99.526% * 99.4466% (1.00 10.00 6.58 250.57) = 100.000% kept HB2 ASP- 105 - HA ILE 119 7.49 +/- 0.50 0.396% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA ILE 119 10.85 +/- 0.83 0.047% * 0.0760% (0.76 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA ILE 119 11.70 +/- 0.67 0.023% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HA ILE 119 15.70 +/- 1.35 0.003% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HA ILE 119 19.04 +/- 0.86 0.001% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA ILE 119 19.52 +/- 0.75 0.001% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA ILE 119 21.80 +/- 0.98 0.001% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA ILE 119 24.21 +/- 0.90 0.000% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA ILE 119 21.87 +/- 0.63 0.001% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QB MET 11 - HA ILE 119 24.58 +/- 2.58 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.02 A, kept. Peak 1501 (1.12, 3.69, 66.88 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.91, residual support = 250.6: * O T HG13 ILE 119 - HA ILE 119 2.64 +/- 0.21 97.627% * 99.6771% (1.00 10.00 5.91 250.57) = 100.000% kept QG1 VAL 107 - HA ILE 119 5.31 +/- 0.28 1.718% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - HA ILE 119 7.22 +/- 0.43 0.255% * 0.0308% (0.31 1.00 0.02 0.37) = 0.000% QG2 VAL 107 - HA ILE 119 6.88 +/- 0.27 0.358% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HA ILE 119 10.67 +/- 1.07 0.038% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 20 - HA ILE 119 16.29 +/- 0.51 0.002% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HA ILE 119 18.32 +/- 0.78 0.001% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 24 - HA ILE 119 21.52 +/- 0.86 0.000% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 1502 (1.02, 3.69, 66.88 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 5.91, residual support = 250.6: * T QD1 ILE 119 - HA ILE 119 3.53 +/- 0.20 99.596% * 99.2846% (0.97 10.00 5.91 250.57) = 100.000% kept HB2 LEU 104 - HA ILE 119 9.50 +/- 0.35 0.286% * 0.0747% (0.73 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HA ILE 119 11.13 +/- 0.27 0.109% * 0.0582% (0.57 1.00 0.02 0.02) = 0.000% T HB VAL 75 - HA ILE 119 16.88 +/- 0.96 0.009% * 0.5824% (0.57 10.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.35 A, kept. Peak 1503 (3.69, 2.03, 38.31 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 6.49, residual support = 246.2: * O T HA ILE 119 - HB ILE 119 2.94 +/- 0.07 97.893% * 50.8167% (0.87 10.00 6.52 250.57) = 97.971% kept T HA THR 118 - HB ILE 119 5.58 +/- 0.12 2.101% * 49.0416% (0.84 10.00 5.23 37.42) = 2.029% kept HA2 GLY 109 - HB ILE 119 15.29 +/- 0.74 0.005% * 0.0369% (0.63 1.00 0.02 0.02) = 0.000% HA ALA 84 - HB ILE 119 22.65 +/- 0.79 0.000% * 0.0456% (0.78 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - HB ILE 119 24.15 +/- 0.81 0.000% * 0.0504% (0.86 1.00 0.02 0.02) = 0.000% HA VAL 75 - HB ILE 119 20.10 +/- 0.62 0.001% * 0.0089% (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 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 = 250.6: * O T QG2 ILE 119 - HB ILE 119 2.12 +/- 0.01 99.898% * 99.7168% (0.87 10.00 6.31 250.57) = 100.000% kept QD1 LEU 67 - HB ILE 119 8.77 +/- 2.55 0.091% * 0.0197% (0.17 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HB ILE 119 10.71 +/- 0.17 0.006% * 0.0175% (0.15 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HB ILE 119 14.89 +/- 0.57 0.001% * 0.0943% (0.82 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HB ILE 119 15.05 +/- 0.54 0.001% * 0.0865% (0.75 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HB ILE 119 12.68 +/- 0.48 0.002% * 0.0277% (0.24 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB ILE 119 17.23 +/- 1.11 0.000% * 0.0374% (0.33 1.00 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 1506 (2.26, 2.03, 38.31 ppm): 11 chemical-shift based assignments, quality = 0.867, support = 5.8, residual support = 250.6: * O T HG12 ILE 119 - HB ILE 119 2.53 +/- 0.19 99.924% * 99.4466% (0.87 10.00 5.80 250.57) = 100.000% kept HB2 ASP- 105 - HB ILE 119 8.97 +/- 0.51 0.061% * 0.0307% (0.27 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB ILE 119 13.02 +/- 0.84 0.007% * 0.0760% (0.66 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB ILE 119 13.48 +/- 0.79 0.005% * 0.0643% (0.56 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HB ILE 119 17.59 +/- 1.31 0.001% * 0.0523% (0.46 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB ILE 119 19.71 +/- 1.12 0.001% * 0.0683% (0.60 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HB ILE 119 20.77 +/- 0.83 0.000% * 0.0683% (0.60 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB ILE 119 22.64 +/- 1.14 0.000% * 0.0831% (0.72 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB ILE 119 26.82 +/- 0.94 0.000% * 0.0796% (0.69 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB ILE 119 23.22 +/- 0.80 0.000% * 0.0153% (0.13 1.00 0.02 0.02) = 0.000% QB MET 11 - HB ILE 119 26.02 +/- 2.60 0.000% * 0.0153% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 1507 (1.12, 2.03, 38.31 ppm): 8 chemical-shift based assignments, quality = 0.867, support = 5.44, residual support = 250.6: * O T HG13 ILE 119 - HB ILE 119 2.97 +/- 0.05 96.643% * 99.4020% (0.87 10.00 5.44 250.57) = 99.995% kept T QG1 VAL 107 - HB ILE 119 5.76 +/- 0.49 2.197% * 0.1534% (0.13 10.00 0.02 0.02) = 0.004% T QG2 VAL 107 - HB ILE 119 6.93 +/- 0.58 0.712% * 0.1534% (0.13 10.00 0.02 0.02) = 0.001% HD3 LYS+ 112 - HB ILE 119 8.42 +/- 1.15 0.277% * 0.0523% (0.46 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - HB ILE 119 8.57 +/- 0.17 0.168% * 0.0307% (0.27 1.00 0.02 0.37) = 0.000% QB ALA 20 - HB ILE 119 17.64 +/- 0.59 0.002% * 0.0683% (0.60 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HB ILE 119 21.09 +/- 0.79 0.001% * 0.0992% (0.87 1.00 0.02 0.02) = 0.000% QG1 VAL 24 - HB ILE 119 23.29 +/- 0.91 0.000% * 0.0409% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 3.38 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 = 250.6: * O T QD1 ILE 119 - HB ILE 119 2.33 +/- 0.30 99.985% * 99.2846% (0.84 10.00 5.44 250.57) = 100.000% kept T QG2 VAL 108 - HB ILE 119 11.83 +/- 0.50 0.007% * 0.5824% (0.49 10.00 0.02 0.02) = 0.000% HB2 LEU 104 - HB ILE 119 11.85 +/- 0.30 0.007% * 0.0747% (0.63 1.00 0.02 0.02) = 0.000% HB VAL 75 - HB ILE 119 18.69 +/- 1.00 0.001% * 0.0582% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 1509 (3.69, 0.96, 17.56 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.82, residual support = 248.2: * O T HA ILE 119 - QG2 ILE 119 2.70 +/- 0.22 98.853% * 50.8167% (1.00 10.00 6.84 250.57) = 98.900% kept T HA THR 118 - QG2 ILE 119 5.87 +/- 0.19 1.139% * 49.0416% (0.97 10.00 5.07 37.42) = 1.100% kept HA2 GLY 109 - QG2 ILE 119 14.38 +/- 0.33 0.005% * 0.0369% (0.73 1.00 0.02 0.02) = 0.000% HA ALA 84 - QG2 ILE 119 19.81 +/- 0.50 0.001% * 0.0456% (0.90 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - QG2 ILE 119 21.10 +/- 0.63 0.000% * 0.0504% (0.99 1.00 0.02 0.02) = 0.000% HA VAL 75 - QG2 ILE 119 17.06 +/- 0.56 0.002% * 0.0089% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.13 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 = 250.6: * O T HB ILE 119 - QG2 ILE 119 2.12 +/- 0.01 99.962% * 99.2403% (0.87 10.00 6.31 250.57) = 100.000% kept HB3 PRO 68 - QG2 ILE 119 9.91 +/- 1.90 0.023% * 0.0916% (0.80 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - QG2 ILE 119 10.76 +/- 0.52 0.006% * 0.0557% (0.49 1.00 0.02 0.02) = 0.000% HB VAL 108 - QG2 ILE 119 13.41 +/- 0.25 0.002% * 0.0740% (0.65 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QG2 ILE 119 13.37 +/- 0.97 0.002% * 0.0470% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QG2 ILE 119 13.44 +/- 0.77 0.002% * 0.0470% (0.41 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - QG2 ILE 119 14.80 +/- 0.64 0.001% * 0.0648% (0.57 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - QG2 ILE 119 13.32 +/- 0.35 0.002% * 0.0318% (0.28 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QG2 ILE 119 16.89 +/- 0.90 0.000% * 0.0992% (0.87 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QG2 ILE 119 17.44 +/- 0.59 0.000% * 0.1056% (0.92 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - QG2 ILE 119 18.65 +/- 0.86 0.000% * 0.1144% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QG2 ILE 119 25.36 +/- 0.67 0.000% * 0.0285% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.99 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 = 6.12, residual support = 250.6: * O T HG12 ILE 119 - QG2 ILE 119 3.15 +/- 0.07 99.578% * 99.4466% (1.00 10.00 6.12 250.57) = 100.000% kept HB2 ASP- 105 - QG2 ILE 119 8.62 +/- 0.38 0.248% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - QG2 ILE 119 10.27 +/- 0.94 0.095% * 0.0760% (0.76 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - QG2 ILE 119 11.51 +/- 0.65 0.045% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% QG GLU- 15 - QG2 ILE 119 13.52 +/- 1.22 0.019% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% QG GLU- 14 - QG2 ILE 119 16.31 +/- 0.81 0.005% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HG3 MET 92 - QG2 ILE 119 17.81 +/- 0.78 0.003% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% QG GLN 90 - QG2 ILE 119 19.95 +/- 0.87 0.002% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - QG2 ILE 119 22.06 +/- 0.98 0.001% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% QB MET 11 - QG2 ILE 119 20.31 +/- 2.13 0.002% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - QG2 ILE 119 19.77 +/- 0.66 0.002% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1513 (1.12, 0.96, 17.56 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 250.6: * O T HG13 ILE 119 - QG2 ILE 119 2.47 +/- 0.27 99.055% * 99.6771% (1.00 10.00 5.75 250.57) = 100.000% kept QG1 VAL 107 - QG2 ILE 119 6.17 +/- 0.22 0.486% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - QG2 ILE 119 8.07 +/- 0.97 0.108% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - QG2 ILE 119 7.61 +/- 0.20 0.137% * 0.0308% (0.31 1.00 0.02 0.37) = 0.000% QG2 VAL 107 - QG2 ILE 119 7.13 +/- 0.25 0.208% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 20 - QG2 ILE 119 14.47 +/- 0.61 0.003% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - QG2 ILE 119 17.54 +/- 0.88 0.001% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 24 - QG2 ILE 119 19.70 +/- 0.85 0.001% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.02 A, kept. Peak 1514 (1.02, 0.96, 17.56 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 5.75, residual support = 250.6: * T QD1 ILE 119 - QG2 ILE 119 2.12 +/- 0.31 99.983% * 99.8078% (0.97 10.00 5.75 250.57) = 100.000% kept HB2 LEU 104 - QG2 ILE 119 10.27 +/- 0.29 0.010% * 0.0751% (0.73 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - QG2 ILE 119 11.12 +/- 0.26 0.006% * 0.0586% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 75 - QG2 ILE 119 16.07 +/- 0.95 0.001% * 0.0586% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.03 A, kept. Peak 1515 (3.69, 2.26, 30.83 ppm): 6 chemical-shift based assignments, quality = 0.999, support = 6.56, residual support = 247.2: * O T HA ILE 119 - HG12 ILE 119 2.59 +/- 0.63 98.372% * 50.8167% (1.00 10.00 6.58 250.57) = 98.438% kept T HA THR 118 - HG12 ILE 119 5.97 +/- 0.27 1.617% * 49.0416% (0.97 10.00 5.14 37.42) = 1.562% kept HA2 GLY 109 - HG12 ILE 119 14.12 +/- 0.49 0.008% * 0.0369% (0.73 1.00 0.02 0.02) = 0.000% HA ALA 84 - HG12 ILE 119 20.72 +/- 0.95 0.001% * 0.0456% (0.90 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - HG12 ILE 119 22.40 +/- 0.72 0.000% * 0.0504% (0.99 1.00 0.02 0.02) = 0.000% HA VAL 75 - HG12 ILE 119 17.91 +/- 0.90 0.001% * 0.0089% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.02 A, kept. Peak 1516 (2.03, 2.26, 30.83 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 5.8, residual support = 250.6: * O T HB ILE 119 - HG12 ILE 119 2.53 +/- 0.19 99.952% * 98.6651% (0.87 10.00 5.80 250.57) = 100.000% kept T HB2 ARG+ 54 - HG12 ILE 119 15.60 +/- 0.71 0.002% * 0.6440% (0.57 10.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG12 ILE 119 10.46 +/- 0.71 0.021% * 0.0554% (0.49 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG12 ILE 119 13.36 +/- 1.30 0.006% * 0.0911% (0.80 1.00 0.02 0.02) = 0.000% HB VAL 108 - HG12 ILE 119 13.04 +/- 0.56 0.006% * 0.0736% (0.65 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HG12 ILE 119 12.87 +/- 0.60 0.007% * 0.0316% (0.28 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG12 ILE 119 15.50 +/- 1.21 0.003% * 0.0468% (0.41 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG12 ILE 119 16.34 +/- 1.25 0.002% * 0.0468% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG12 ILE 119 18.87 +/- 1.19 0.001% * 0.0987% (0.87 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HG12 ILE 119 20.95 +/- 1.36 0.000% * 0.1137% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG12 ILE 119 20.75 +/- 0.77 0.000% * 0.1050% (0.92 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG12 ILE 119 28.41 +/- 1.05 0.000% * 0.0284% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 1517 (0.96, 2.26, 30.83 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 6.12, residual support = 250.6: * O T QG2 ILE 119 - HG12 ILE 119 3.15 +/- 0.07 97.275% * 99.7168% (1.00 10.00 6.12 250.57) = 99.999% kept QD1 LEU 67 - HG12 ILE 119 8.04 +/- 2.77 2.556% * 0.0197% (0.20 1.00 0.02 0.02) = 0.001% QD2 LEU 40 - HG12 ILE 119 10.14 +/- 0.66 0.098% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HG12 ILE 119 13.77 +/- 0.90 0.015% * 0.0865% (0.87 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HG12 ILE 119 14.03 +/- 0.78 0.014% * 0.0943% (0.95 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HG12 ILE 119 12.09 +/- 0.62 0.033% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG12 ILE 119 15.04 +/- 1.27 0.009% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.25 A, kept. Peak 1518 (2.26, 2.26, 30.83 ppm): 1 diagonal assignment: * HG12 ILE 119 - HG12 ILE 119 (1.00) kept Peak 1519 (1.12, 2.26, 30.83 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.36, residual support = 250.6: * O T HG13 ILE 119 - HG12 ILE 119 1.75 +/- 0.00 99.660% * 99.6771% (1.00 10.00 5.36 250.57) = 100.000% kept QG1 VAL 107 - HG12 ILE 119 4.95 +/- 0.51 0.244% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - HG12 ILE 119 5.87 +/- 0.44 0.079% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HG12 ILE 119 8.44 +/- 1.09 0.012% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - HG12 ILE 119 9.25 +/- 0.30 0.005% * 0.0308% (0.31 1.00 0.02 0.37) = 0.000% QB ALA 20 - HG12 ILE 119 15.84 +/- 0.88 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HG12 ILE 119 19.47 +/- 1.10 0.000% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 24 - HG12 ILE 119 21.54 +/- 1.03 0.000% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.51 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 = 5.36, residual support = 250.6: * O T QD1 ILE 119 - HG12 ILE 119 2.15 +/- 0.01 99.989% * 99.8078% (0.97 10.00 5.36 250.57) = 100.000% kept QG2 VAL 108 - HG12 ILE 119 10.82 +/- 0.46 0.006% * 0.0586% (0.57 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HG12 ILE 119 11.45 +/- 0.60 0.005% * 0.0751% (0.73 1.00 0.02 0.02) = 0.000% HB VAL 75 - HG12 ILE 119 16.55 +/- 1.02 0.001% * 0.0586% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.68 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 = 249.4: * O T HA ILE 119 - HG13 ILE 119 2.64 +/- 0.21 99.523% * 50.8167% (1.00 10.00 5.91 250.57) = 99.544% kept T HA THR 118 - HG13 ILE 119 6.70 +/- 0.85 0.473% * 49.0416% (0.97 10.00 4.59 37.42) = 0.456% HA2 GLY 109 - HG13 ILE 119 15.15 +/- 0.77 0.003% * 0.0369% (0.73 1.00 0.02 0.02) = 0.000% HA ALA 84 - HG13 ILE 119 21.29 +/- 0.82 0.000% * 0.0456% (0.90 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - HG13 ILE 119 22.97 +/- 0.82 0.000% * 0.0504% (0.99 1.00 0.02 0.02) = 0.000% HA VAL 75 - HG13 ILE 119 18.04 +/- 0.52 0.001% * 0.0089% (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 1522 (2.03, 1.12, 30.83 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 5.44, residual support = 250.6: * O T HB ILE 119 - HG13 ILE 119 2.97 +/- 0.05 99.900% * 99.2403% (0.87 10.00 5.44 250.57) = 100.000% kept HB3 PRO 68 - HG13 ILE 119 12.31 +/- 1.27 0.026% * 0.0916% (0.80 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG13 ILE 119 11.62 +/- 0.89 0.031% * 0.0557% (0.49 1.00 0.02 0.02) = 0.000% HB VAL 108 - HG13 ILE 119 14.03 +/- 0.99 0.010% * 0.0740% (0.65 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HG13 ILE 119 13.47 +/- 0.61 0.012% * 0.0318% (0.28 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG13 ILE 119 14.76 +/- 1.13 0.008% * 0.0470% (0.41 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HG13 ILE 119 15.94 +/- 0.72 0.004% * 0.0648% (0.57 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG13 ILE 119 15.56 +/- 1.22 0.006% * 0.0470% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG13 ILE 119 18.57 +/- 0.87 0.002% * 0.0992% (0.87 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HG13 ILE 119 20.63 +/- 0.89 0.001% * 0.1144% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG13 ILE 119 20.60 +/- 0.68 0.001% * 0.1056% (0.92 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG13 ILE 119 28.35 +/- 0.65 0.000% * 0.0285% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.94 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 = 250.6: * O T QG2 ILE 119 - HG13 ILE 119 2.47 +/- 0.27 98.868% * 99.7168% (1.00 10.00 5.75 250.57) = 100.000% kept QD1 LEU 67 - HG13 ILE 119 7.34 +/- 2.65 1.083% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HG13 ILE 119 10.03 +/- 0.43 0.029% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HG13 ILE 119 13.31 +/- 0.52 0.005% * 0.0865% (0.87 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HG13 ILE 119 14.51 +/- 0.91 0.004% * 0.0943% (0.95 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HG13 ILE 119 12.59 +/- 0.89 0.009% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG13 ILE 119 14.99 +/- 1.01 0.003% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.05 A, kept. Peak 1524 (2.26, 1.12, 30.83 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.36, residual support = 250.6: * O T HG12 ILE 119 - HG13 ILE 119 1.75 +/- 0.00 99.990% * 99.4466% (1.00 10.00 5.36 250.57) = 100.000% kept HB3 PHE 72 - HG13 ILE 119 10.61 +/- 0.71 0.002% * 0.0760% (0.76 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HG13 ILE 119 9.38 +/- 1.09 0.006% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HG13 ILE 119 11.40 +/- 0.76 0.001% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HG13 ILE 119 15.67 +/- 1.62 0.000% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HG13 ILE 119 18.61 +/- 1.07 0.000% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HG13 ILE 119 19.03 +/- 1.05 0.000% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% QG GLN 90 - HG13 ILE 119 21.73 +/- 1.20 0.000% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HG13 ILE 119 24.70 +/- 1.02 0.000% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HG13 ILE 119 21.23 +/- 0.70 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QB MET 11 - HG13 ILE 119 24.22 +/- 2.89 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.58 A violated in 0 structures by 0.00 A, kept. Peak 1525 (1.12, 1.12, 30.83 ppm): 1 diagonal assignment: * HG13 ILE 119 - HG13 ILE 119 (1.00) kept Peak 1526 (1.02, 1.12, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 5.0, residual support = 250.6: * O T QD1 ILE 119 - HG13 ILE 119 2.15 +/- 0.01 99.991% * 99.8078% (0.97 10.00 5.00 250.57) = 100.000% kept HB2 LEU 104 - HG13 ILE 119 11.74 +/- 0.74 0.004% * 0.0751% (0.73 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HG13 ILE 119 11.63 +/- 0.89 0.005% * 0.0586% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 75 - HG13 ILE 119 16.81 +/- 1.06 0.000% * 0.0586% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.47 A violated in 0 structures by 0.00 A, kept. Peak 1527 (3.69, 1.02, 16.06 ppm): 6 chemical-shift based assignments, quality = 0.958, support = 5.87, residual support = 248.9: * T HA ILE 119 - QD1 ILE 119 3.53 +/- 0.20 96.892% * 81.5844% (0.97 10.00 5.91 250.57) = 99.317% kept HA THR 118 - QD1 ILE 119 6.36 +/- 0.20 3.011% * 18.0595% (0.93 1.00 4.59 37.42) = 0.683% HA2 GLY 109 - QD1 ILE 119 11.97 +/- 0.53 0.071% * 0.0592% (0.70 1.00 0.02 0.02) = 0.000% T HA VAL 75 - QD1 ILE 119 15.29 +/- 0.55 0.015% * 0.1429% (0.17 10.00 0.02 0.02) = 0.000% HA ALA 84 - QD1 ILE 119 17.92 +/- 0.50 0.006% * 0.0732% (0.87 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - QD1 ILE 119 18.26 +/- 0.61 0.005% * 0.0809% (0.96 1.00 0.02 0.02) = 0.000% Distance limit 3.77 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 = 250.6: * O T HB ILE 119 - QD1 ILE 119 2.33 +/- 0.30 99.899% * 98.5836% (0.84 10.00 5.44 250.57) = 100.000% kept T HB VAL 108 - QD1 ILE 119 11.64 +/- 0.34 0.008% * 0.7352% (0.62 10.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - QD1 ILE 119 8.80 +/- 0.54 0.038% * 0.0553% (0.47 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QD1 ILE 119 11.27 +/- 1.32 0.021% * 0.0910% (0.77 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - QD1 ILE 119 11.97 +/- 0.67 0.007% * 0.0643% (0.55 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - QD1 ILE 119 10.62 +/- 0.37 0.014% * 0.0316% (0.27 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QD1 ILE 119 12.64 +/- 0.75 0.006% * 0.0467% (0.40 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QD1 ILE 119 13.77 +/- 0.82 0.004% * 0.0467% (0.40 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QD1 ILE 119 16.45 +/- 0.78 0.001% * 0.0986% (0.84 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - QD1 ILE 119 18.08 +/- 0.79 0.001% * 0.1137% (0.97 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QD1 ILE 119 18.69 +/- 0.64 0.001% * 0.1049% (0.89 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QD1 ILE 119 24.38 +/- 0.59 0.000% * 0.0283% (0.24 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 1529 (0.96, 1.02, 16.06 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 5.75, residual support = 250.6: * T QG2 ILE 119 - QD1 ILE 119 2.12 +/- 0.31 99.664% * 99.7168% (0.97 10.00 5.75 250.57) = 100.000% kept QD1 LEU 67 - QD1 ILE 119 7.19 +/- 1.86 0.306% * 0.0197% (0.19 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - QD1 ILE 119 12.05 +/- 0.69 0.004% * 0.0865% (0.84 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - QD1 ILE 119 12.86 +/- 0.51 0.003% * 0.0943% (0.91 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - QD1 ILE 119 9.63 +/- 0.35 0.014% * 0.0175% (0.17 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - QD1 ILE 119 11.31 +/- 0.41 0.006% * 0.0277% (0.27 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - QD1 ILE 119 12.44 +/- 0.98 0.004% * 0.0374% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.03 A, kept. Peak 1530 (2.26, 1.02, 16.06 ppm): 11 chemical-shift based assignments, quality = 0.965, support = 5.36, residual support = 250.6: * O T HG12 ILE 119 - QD1 ILE 119 2.15 +/- 0.01 99.943% * 99.4466% (0.97 10.00 5.36 250.57) = 100.000% kept HB3 PHE 72 - QD1 ILE 119 9.58 +/- 0.95 0.016% * 0.0760% (0.74 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - QD1 ILE 119 9.81 +/- 0.60 0.012% * 0.0643% (0.62 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - QD1 ILE 119 8.65 +/- 0.34 0.024% * 0.0307% (0.30 1.00 0.02 0.02) = 0.000% QG GLU- 15 - QD1 ILE 119 13.87 +/- 0.95 0.002% * 0.0523% (0.51 1.00 0.02 0.02) = 0.000% HG3 MET 92 - QD1 ILE 119 15.26 +/- 0.82 0.001% * 0.0683% (0.66 1.00 0.02 0.02) = 0.000% QG GLU- 14 - QD1 ILE 119 16.11 +/- 0.81 0.001% * 0.0683% (0.66 1.00 0.02 0.02) = 0.000% QG GLN 90 - QD1 ILE 119 17.93 +/- 0.85 0.000% * 0.0831% (0.81 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - QD1 ILE 119 21.52 +/- 0.95 0.000% * 0.0796% (0.77 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - QD1 ILE 119 17.61 +/- 0.61 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QB MET 11 - QD1 ILE 119 20.81 +/- 2.07 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.66 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 = 250.6: * O T HG13 ILE 119 - QD1 ILE 119 2.15 +/- 0.01 98.410% * 99.6771% (0.97 10.00 5.00 250.57) = 100.000% kept HD3 LYS+ 112 - QD1 ILE 119 5.91 +/- 0.95 0.393% * 0.0524% (0.51 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - QD1 ILE 119 4.98 +/- 0.29 0.684% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - QD1 ILE 119 5.27 +/- 0.32 0.493% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - QD1 ILE 119 9.09 +/- 0.21 0.017% * 0.0308% (0.30 1.00 0.02 0.37) = 0.000% QB ALA 20 - QD1 ILE 119 13.14 +/- 0.58 0.002% * 0.0685% (0.66 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - QD1 ILE 119 17.35 +/- 0.85 0.000% * 0.0995% (0.96 1.00 0.02 0.02) = 0.000% QG1 VAL 24 - QD1 ILE 119 18.50 +/- 0.84 0.000% * 0.0410% (0.40 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1532 (1.02, 1.02, 16.06 ppm): 1 diagonal assignment: * QD1 ILE 119 - QD1 ILE 119 (0.93) kept Peak 1533 (3.95, 3.95, 55.35 ppm): 1 diagonal assignment: * HA ALA 120 - HA ALA 120 (1.00) kept Peak 1534 (1.48, 3.95, 55.35 ppm): 10 chemical-shift based assignments, quality = 0.946, support = 1.99, residual support = 11.4: * O T QB ALA 120 - HA ALA 120 2.11 +/- 0.01 99.684% * 99.2046% (0.95 10.00 1.99 11.43) = 100.000% kept T HD2 LYS+ 121 - HA ALA 120 5.91 +/- 0.42 0.234% * 0.1626% (0.15 10.00 0.02 1.20) = 0.000% HG LEU 67 - HA ALA 120 10.06 +/- 3.59 0.053% * 0.0554% (0.53 1.00 0.02 0.02) = 0.000% HG LEU 115 - HA ALA 120 10.23 +/- 0.89 0.009% * 0.0997% (0.95 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HA ALA 120 13.75 +/- 1.18 0.002% * 0.2085% (0.20 10.00 0.02 0.02) = 0.000% HB3 LEU 115 - HA ALA 120 10.36 +/- 0.58 0.008% * 0.0433% (0.41 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HA ALA 120 11.99 +/- 0.67 0.003% * 0.1051% (1.00 1.00 0.02 0.02) = 0.000% HG LEU 40 - HA ALA 120 11.24 +/- 1.34 0.006% * 0.0433% (0.41 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA ALA 120 19.50 +/- 0.96 0.000% * 0.0513% (0.49 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA ALA 120 22.32 +/- 0.56 0.000% * 0.0263% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 0 structures by 0.00 A, kept. Peak 1535 (3.95, 1.48, 18.41 ppm): 10 chemical-shift based assignments, quality = 0.942, support = 1.98, residual support = 11.4: * O T HA ALA 120 - QB ALA 120 2.11 +/- 0.01 96.607% * 86.0255% (0.95 10.00 1.99 11.43) = 99.590% kept HA LYS+ 121 - QB ALA 120 3.88 +/- 0.04 2.530% * 13.5001% (0.72 1.00 4.09 1.20) = 0.409% QB SER 117 - QB ALA 120 4.68 +/- 0.21 0.859% * 0.0355% (0.39 1.00 0.02 5.54) = 0.000% HA LYS+ 65 - QB ALA 120 12.65 +/- 0.58 0.002% * 0.0660% (0.72 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QB ALA 120 15.97 +/- 1.09 0.001% * 0.0722% (0.79 1.00 0.02 0.02) = 0.000% HB THR 94 - QB ALA 120 16.31 +/- 0.32 0.000% * 0.0722% (0.79 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QB ALA 120 20.97 +/- 0.46 0.000% * 0.0594% (0.65 1.00 0.02 0.02) = 0.000% QB SER 48 - QB ALA 120 22.18 +/- 0.52 0.000% * 0.0798% (0.87 1.00 0.02 0.02) = 0.000% QB SER 85 - QB ALA 120 23.54 +/- 0.45 0.000% * 0.0722% (0.79 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QB ALA 120 19.52 +/- 0.61 0.000% * 0.0171% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 2.60 A violated in 0 structures by 0.00 A, kept. Peak 1536 (1.48, 1.48, 18.41 ppm): 1 diagonal assignment: * QB ALA 120 - QB ALA 120 (0.89) kept Peak 1537 (3.94, 3.94, 58.66 ppm): 2 diagonal assignments: * HA LYS+ 121 - HA LYS+ 121 (1.00) kept HA LYS+ 65 - HA LYS+ 65 (0.02) kept Peak 1538 (1.66, 3.94, 58.66 ppm): 20 chemical-shift based assignments, quality = 0.964, support = 8.17, residual support = 315.4: * O T HB2 LYS+ 121 - HA LYS+ 121 2.92 +/- 0.03 59.875% * 91.1605% (1.00 10.00 8.31 321.68) = 96.124% kept T QD LYS+ 65 - HA LYS+ 65 3.22 +/- 0.51 38.467% * 5.7090% (0.06 10.00 4.75 159.85) = 3.868% kept T HB2 LEU 123 - HA LYS+ 121 5.74 +/- 1.03 1.585% * 0.2814% (0.31 10.00 0.02 2.58) = 0.008% T QD LYS+ 102 - HA LYS+ 121 13.80 +/- 1.18 0.007% * 0.4796% (0.53 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 121 16.54 +/- 0.62 0.002% * 0.9096% (1.00 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 121 17.83 +/- 0.72 0.001% * 0.8176% (0.90 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA LYS+ 121 16.46 +/- 0.52 0.002% * 0.2535% (0.28 10.00 0.02 0.02) = 0.000% T HB2 LEU 123 - HA LYS+ 65 12.92 +/- 1.72 0.018% * 0.0177% (0.02 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 121 - HA LYS+ 65 15.56 +/- 0.75 0.003% * 0.0572% (0.06 10.00 0.02 0.02) = 0.000% QB ALA 57 - HA LYS+ 121 16.66 +/- 0.21 0.002% * 0.0281% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 57 - HA LYS+ 65 10.68 +/- 0.43 0.026% * 0.0018% (0.02 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LYS+ 121 19.48 +/- 0.99 0.001% * 0.0553% (0.61 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 65 19.83 +/- 1.04 0.001% * 0.0513% (0.06 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LYS+ 65 13.08 +/- 1.12 0.009% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 121 20.39 +/- 0.37 0.001% * 0.0311% (0.34 1.00 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 121 24.55 +/- 0.82 0.000% * 0.0894% (0.98 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HA LYS+ 65 22.98 +/- 1.07 0.000% * 0.0301% (0.03 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA LYS+ 65 23.64 +/- 0.64 0.000% * 0.0159% (0.02 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 65 19.04 +/- 0.84 0.001% * 0.0020% (0.02 1.00 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 65 22.65 +/- 0.63 0.000% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.96 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 = 321.7: * O T HG2 LYS+ 121 - HA LYS+ 121 2.46 +/- 0.41 99.829% * 99.6412% (1.00 10.00 7.36 321.68) = 100.000% kept QG2 VAL 107 - HA LYS+ 121 9.99 +/- 0.19 0.032% * 0.0920% (0.92 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HA LYS+ 121 8.79 +/- 0.37 0.078% * 0.0308% (0.31 1.00 0.02 0.37) = 0.000% HG13 ILE 103 - HA LYS+ 121 13.11 +/- 0.63 0.006% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 121 - HA LYS+ 65 17.36 +/- 1.13 0.002% * 0.0625% (0.06 10.00 0.02 0.02) = 0.000% HG13 ILE 119 - HA LYS+ 65 10.16 +/- 1.17 0.034% * 0.0019% (0.02 1.00 0.02 0.02) = 0.000% QB ALA 20 - HA LYS+ 65 12.08 +/- 0.41 0.011% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% QB ALA 20 - HA LYS+ 121 20.76 +/- 0.55 0.000% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - HA LYS+ 65 13.69 +/- 0.45 0.005% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HA LYS+ 121 19.69 +/- 0.82 0.001% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HA LYS+ 65 20.69 +/- 0.68 0.000% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HA LYS+ 65 19.59 +/- 0.84 0.001% * 0.0017% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 1540 (0.80, 3.94, 58.66 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.78, residual support = 321.7: * O T HG3 LYS+ 121 - HA LYS+ 121 3.54 +/- 0.17 97.612% * 99.4380% (1.00 10.00 6.78 321.68) = 99.999% kept QD2 LEU 123 - HA LYS+ 121 7.02 +/- 0.23 1.695% * 0.0484% (0.49 1.00 0.02 2.58) = 0.001% T QD2 LEU 73 - HA LYS+ 121 15.37 +/- 0.94 0.016% * 0.3392% (0.34 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - HA LYS+ 121 11.96 +/- 0.34 0.069% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% T QD2 LEU 73 - HA LYS+ 65 10.31 +/- 0.50 0.173% * 0.0213% (0.02 10.00 0.02 0.02) = 0.000% QD2 LEU 123 - HA LYS+ 65 9.34 +/- 0.94 0.360% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - HA LYS+ 65 17.68 +/- 0.91 0.007% * 0.0624% (0.06 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - HA LYS+ 65 12.43 +/- 0.75 0.061% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% HG LEU 31 - HA LYS+ 121 20.68 +/- 1.09 0.003% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HG LEU 31 - HA LYS+ 65 19.08 +/- 0.90 0.004% * 0.0014% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 1541 (1.50, 3.94, 58.66 ppm): 20 chemical-shift based assignments, quality = 0.563, support = 7.79, residual support = 308.2: O T HB3 LYS+ 121 - HA LYS+ 121 2.56 +/- 0.28 49.048% * 22.1286% (0.31 10.00 8.22 321.68) = 51.988% kept * T HD2 LYS+ 121 - HA LYS+ 121 3.63 +/- 0.51 11.558% * 71.6953% (1.00 10.00 7.76 321.68) = 39.691% kept O T HG2 LYS+ 65 - HA LYS+ 65 2.77 +/- 0.57 38.941% * 4.4601% (0.06 10.00 5.27 159.85) = 8.319% kept T QD LYS+ 66 - HA LYS+ 65 5.79 +/- 0.40 0.389% * 0.0360% (0.05 10.00 0.02 26.70) = 0.001% T QD LYS+ 66 - HA LYS+ 121 11.36 +/- 0.62 0.007% * 0.5741% (0.80 10.00 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 121 8.92 +/- 0.68 0.034% * 0.0221% (0.31 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HA LYS+ 121 17.23 +/- 1.02 0.001% * 0.7106% (0.99 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - HA LYS+ 121 11.25 +/- 0.69 0.008% * 0.0126% (0.18 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HA LYS+ 65 15.79 +/- 1.60 0.001% * 0.0450% (0.06 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 121 20.28 +/- 0.86 0.000% * 0.1419% (0.20 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 121 14.09 +/- 0.31 0.002% * 0.0160% (0.22 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 65 13.59 +/- 0.88 0.003% * 0.0089% (0.01 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 65 12.62 +/- 0.84 0.004% * 0.0034% (0.05 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - HA LYS+ 65 16.50 +/- 0.99 0.001% * 0.0139% (0.02 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 121 20.53 +/- 0.89 0.000% * 0.0548% (0.76 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 121 22.38 +/- 0.60 0.000% * 0.0692% (0.97 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 65 16.33 +/- 0.59 0.001% * 0.0043% (0.06 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HA LYS+ 65 13.14 +/- 1.19 0.003% * 0.0008% (0.01 1.00 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 65 18.41 +/- 0.81 0.000% * 0.0014% (0.02 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 65 20.31 +/- 0.58 0.000% * 0.0010% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 2.96 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 = 0.979, support = 6.79, residual support = 287.0: * QE LYS+ 121 - HA LYS+ 121 4.26 +/- 0.94 83.090% * 56.8308% (1.00 6.88 321.68) = 86.977% kept HB3 HIS 122 - HA LYS+ 121 5.99 +/- 0.35 16.472% * 42.9236% (0.84 6.22 55.00) = 13.023% kept HB3 HIS 122 - HA LYS+ 65 12.05 +/- 1.36 0.288% * 0.0087% (0.05 0.02 0.02) = 0.000% QE LYS+ 121 - HA LYS+ 65 15.38 +/- 1.95 0.108% * 0.0104% (0.06 0.02 0.02) = 0.000% HG2 GLN 30 - HA LYS+ 121 23.71 +/- 0.89 0.004% * 0.1136% (0.69 0.02 0.02) = 0.000% HB3 ASN 28 - HA LYS+ 121 24.86 +/- 0.70 0.003% * 0.0741% (0.45 0.02 0.02) = 0.000% HG2 GLN 30 - HA LYS+ 65 17.18 +/- 0.76 0.027% * 0.0071% (0.04 0.02 0.02) = 0.000% HB3 ASP- 78 - HA LYS+ 121 29.91 +/- 0.67 0.001% * 0.0255% (0.15 0.02 0.02) = 0.000% HB3 ASN 28 - HA LYS+ 65 23.47 +/- 0.61 0.004% * 0.0047% (0.03 0.02 0.02) = 0.000% HB3 ASP- 78 - HA LYS+ 65 24.21 +/- 0.77 0.004% * 0.0016% (0.01 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.06 A, kept. Peak 1543 (3.94, 1.66, 32.89 ppm): 10 chemical-shift based assignments, quality = 0.995, support = 8.27, residual support = 320.1: * O T HA LYS+ 121 - HB2 LYS+ 121 2.92 +/- 0.03 93.879% * 82.1436% (1.00 10.00 8.31 321.68) = 99.505% kept HA ALA 120 - HB2 LYS+ 121 5.45 +/- 0.03 2.218% * 17.1767% (0.76 1.00 5.47 1.20) = 0.492% QB SER 117 - HB2 LYS+ 121 5.15 +/- 0.50 3.861% * 0.0686% (0.84 1.00 0.02 0.02) = 0.003% T HA LYS+ 65 - HB2 LYS+ 121 15.56 +/- 0.75 0.004% * 0.2802% (0.34 10.00 0.02 0.02) = 0.000% HA PHE 60 - HB2 LYS+ 121 11.33 +/- 0.67 0.030% * 0.0228% (0.28 1.00 0.02 0.02) = 0.000% HB THR 94 - HB2 LYS+ 121 15.14 +/- 0.41 0.005% * 0.0814% (0.99 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 LYS+ 121 18.83 +/- 1.59 0.002% * 0.0338% (0.41 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 LYS+ 121 23.52 +/- 0.49 0.000% * 0.0814% (0.99 1.00 0.02 0.02) = 0.000% QB SER 48 - HB2 LYS+ 121 23.95 +/- 0.58 0.000% * 0.0777% (0.95 1.00 0.02 0.02) = 0.000% QB SER 85 - HB2 LYS+ 121 23.75 +/- 0.57 0.000% * 0.0338% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 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 = 7.79, residual support = 321.7: * O T HG2 LYS+ 121 - HB2 LYS+ 121 3.00 +/- 0.03 98.846% * 99.7211% (1.00 10.00 7.79 321.68) = 99.999% kept QG2 VAL 107 - HB2 LYS+ 121 7.62 +/- 0.16 0.377% * 0.0921% (0.92 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HB2 LYS+ 121 6.99 +/- 0.62 0.741% * 0.0308% (0.31 1.00 0.02 0.37) = 0.000% HG13 ILE 103 - HB2 LYS+ 121 11.54 +/- 0.58 0.033% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% QB ALA 20 - HB2 LYS+ 121 18.93 +/- 0.60 0.002% * 0.0799% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HB2 LYS+ 121 18.30 +/- 0.75 0.002% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 1546 (0.80, 1.66, 32.89 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 7.22, residual support = 321.7: * O T HG3 LYS+ 121 - HB2 LYS+ 121 2.70 +/- 0.09 99.764% * 99.0974% (1.00 10.00 7.22 321.68) = 99.999% kept T QD2 LEU 123 - HB2 LYS+ 121 7.79 +/- 0.23 0.180% * 0.4824% (0.49 10.00 0.02 2.58) = 0.001% QD1 ILE 56 - HB2 LYS+ 121 9.71 +/- 0.37 0.048% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% T QD2 LEU 73 - HB2 LYS+ 121 13.93 +/- 1.02 0.006% * 0.3380% (0.34 10.00 0.02 0.02) = 0.000% HG LEU 31 - HB2 LYS+ 121 18.98 +/- 1.01 0.001% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 4.88 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 = 0.606, support = 8.59, residual support = 321.7: O T HB3 LYS+ 121 - HB2 LYS+ 121 1.75 +/- 0.00 81.137% * 23.0703% (0.31 10.00 8.76 321.68) = 57.051% kept * O T HD2 LYS+ 121 - HB2 LYS+ 121 2.26 +/- 0.16 18.853% * 74.7463% (1.00 10.00 8.35 321.68) = 42.949% kept T QD LYS+ 66 - HB2 LYS+ 121 11.09 +/- 0.68 0.001% * 0.5985% (0.80 10.00 0.02 0.02) = 0.000% HG LEU 104 - HB2 LYS+ 121 8.61 +/- 0.57 0.006% * 0.0231% (0.31 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HB2 LYS+ 121 15.90 +/- 0.98 0.000% * 0.7408% (0.99 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - HB2 LYS+ 121 18.17 +/- 0.94 0.000% * 0.5712% (0.76 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - HB2 LYS+ 121 10.92 +/- 0.60 0.001% * 0.0131% (0.18 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB2 LYS+ 121 11.57 +/- 0.30 0.001% * 0.0166% (0.22 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HB2 LYS+ 121 17.70 +/- 0.93 0.000% * 0.1479% (0.20 10.00 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LYS+ 121 20.81 +/- 0.61 0.000% * 0.0721% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1548 (2.75, 1.66, 32.89 ppm): 5 chemical-shift based assignments, quality = 0.981, support = 7.16, residual support = 291.2: * QE LYS+ 121 - HB2 LYS+ 121 3.82 +/- 0.26 85.015% * 57.5757% (1.00 7.26 321.68) = 88.558% kept HB3 HIS 122 - HB2 LYS+ 121 5.25 +/- 0.57 14.980% * 42.2199% (0.84 6.38 55.00) = 11.442% kept HG2 GLN 30 - HB2 LYS+ 121 22.08 +/- 0.84 0.002% * 0.1089% (0.69 0.02 0.02) = 0.000% HB3 ASN 28 - HB2 LYS+ 121 23.24 +/- 0.62 0.002% * 0.0711% (0.45 0.02 0.02) = 0.000% HB3 ASP- 78 - HB2 LYS+ 121 27.14 +/- 0.67 0.001% * 0.0245% (0.15 0.02 0.02) = 0.000% Distance limit 5.42 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 = 321.7: * O T HA LYS+ 121 - HG2 LYS+ 121 2.46 +/- 0.41 99.332% * 99.1042% (1.00 10.00 7.36 321.68) = 99.999% kept QB SER 117 - HG2 LYS+ 121 6.52 +/- 1.06 0.327% * 0.0828% (0.84 1.00 0.02 0.02) = 0.000% HA ALA 120 - HG2 LYS+ 121 6.76 +/- 0.12 0.331% * 0.0757% (0.76 1.00 0.02 1.20) = 0.000% T HA LYS+ 65 - HG2 LYS+ 121 17.36 +/- 1.13 0.002% * 0.3381% (0.34 10.00 0.02 0.02) = 0.000% HA PHE 60 - HG2 LYS+ 121 13.66 +/- 0.76 0.006% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HB THR 94 - HG2 LYS+ 121 16.78 +/- 0.52 0.002% * 0.0982% (0.99 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG2 LYS+ 121 20.19 +/- 1.88 0.001% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% QB SER 48 - HG2 LYS+ 121 25.87 +/- 0.62 0.000% * 0.0937% (0.95 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HG2 LYS+ 121 26.03 +/- 0.48 0.000% * 0.0982% (0.99 1.00 0.02 0.02) = 0.000% QB SER 85 - HG2 LYS+ 121 24.58 +/- 0.70 0.000% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.72 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 = 7.79, residual support = 321.7: * O T HB2 LYS+ 121 - HG2 LYS+ 121 3.00 +/- 0.03 99.471% * 99.4783% (1.00 10.00 7.79 321.68) = 100.000% kept HB2 LEU 123 - HG2 LYS+ 121 7.61 +/- 0.97 0.481% * 0.0307% (0.31 1.00 0.02 2.58) = 0.000% QD LYS+ 102 - HG2 LYS+ 121 12.25 +/- 1.50 0.030% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - HG2 LYS+ 121 17.38 +/- 0.94 0.003% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HG2 LYS+ 121 17.22 +/- 1.21 0.003% * 0.0892% (0.90 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HG2 LYS+ 121 16.07 +/- 0.82 0.005% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG2 LYS+ 121 18.97 +/- 1.29 0.002% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% QB ALA 57 - HG2 LYS+ 121 16.84 +/- 0.39 0.003% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 121 23.23 +/- 0.89 0.000% * 0.0975% (0.98 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 121 19.86 +/- 0.38 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 1551 (1.15, 1.15, 24.39 ppm): 1 diagonal assignment: * HG2 LYS+ 121 - HG2 LYS+ 121 (1.00) kept Peak 1552 (0.80, 1.15, 24.39 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 321.7: * O T HG3 LYS+ 121 - HG2 LYS+ 121 1.75 +/- 0.00 99.991% * 99.3314% (1.00 10.00 6.31 321.68) = 100.000% kept QD2 LEU 123 - HG2 LYS+ 121 8.52 +/- 0.36 0.008% * 0.0483% (0.49 1.00 0.02 2.58) = 0.000% T QD2 LEU 73 - HG2 LYS+ 121 14.82 +/- 1.08 0.000% * 0.3388% (0.34 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - HG2 LYS+ 121 11.91 +/- 0.42 0.001% * 0.0602% (0.61 1.00 0.02 0.02) = 0.000% T HG LEU 31 - HG2 LYS+ 121 19.44 +/- 1.24 0.000% * 0.2211% (0.22 10.00 0.02 0.02) = 0.000% Distance limit 2.68 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 = 0.81, support = 7.38, residual support = 321.7: * O T HD2 LYS+ 121 - HG2 LYS+ 121 2.80 +/- 0.13 44.832% * 75.5250% (1.00 10.00 7.27 321.68) = 72.555% kept O T HB3 LYS+ 121 - HG2 LYS+ 121 2.70 +/- 0.09 54.944% * 23.3106% (0.31 10.00 7.69 321.68) = 27.445% kept HG LEU 104 - HG2 LYS+ 121 7.37 +/- 1.16 0.192% * 0.0233% (0.31 1.00 0.02 0.02) = 0.000% T QD LYS+ 66 - HG2 LYS+ 121 12.58 +/- 0.84 0.006% * 0.6048% (0.80 10.00 0.02 0.02) = 0.000% T HB3 LYS+ 111 - HG2 LYS+ 121 13.63 +/- 0.57 0.003% * 0.1681% (0.22 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - HG2 LYS+ 121 10.75 +/- 1.42 0.021% * 0.0132% (0.18 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HG2 LYS+ 121 19.81 +/- 1.00 0.000% * 0.1495% (0.20 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG2 LYS+ 121 17.98 +/- 1.15 0.001% * 0.0749% (0.99 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HG2 LYS+ 121 20.06 +/- 1.30 0.000% * 0.0577% (0.76 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HG2 LYS+ 121 21.66 +/- 1.07 0.000% * 0.0729% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.87 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 = 0.998, support = 6.51, residual support = 317.9: * O QE LYS+ 121 - HG2 LYS+ 121 2.64 +/- 0.44 97.794% * 60.6659% (1.00 6.53 321.68) = 98.567% kept HB3 HIS 122 - HG2 LYS+ 121 5.99 +/- 1.24 2.206% * 39.0946% (0.84 5.04 55.00) = 1.433% kept HG2 GLN 30 - HG2 LYS+ 121 22.90 +/- 1.25 0.000% * 0.1276% (0.69 0.02 0.02) = 0.000% HB3 ASN 28 - HG2 LYS+ 121 23.48 +/- 1.10 0.000% * 0.0833% (0.45 0.02 0.02) = 0.000% HB3 ASP- 78 - HG2 LYS+ 121 29.03 +/- 0.70 0.000% * 0.0287% (0.15 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 1555 (3.94, 0.80, 24.39 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 6.78, residual support = 321.7: * O T HA LYS+ 121 - HG3 LYS+ 121 3.54 +/- 0.17 92.630% * 98.4706% (1.00 10.00 6.78 321.68) = 99.994% kept QB SER 117 - HG3 LYS+ 121 6.02 +/- 0.80 4.723% * 0.0822% (0.84 1.00 0.02 0.02) = 0.004% HA ALA 120 - HG3 LYS+ 121 7.63 +/- 0.09 0.957% * 0.0753% (0.76 1.00 0.02 1.20) = 0.001% T HA LYS+ 65 - QD2 LEU 73 10.31 +/- 0.50 0.164% * 0.1145% (0.12 10.00 0.02 0.02) = 0.000% HA PHE 60 - QD2 LEU 73 8.26 +/- 1.18 0.836% * 0.0093% (0.09 1.00 0.02 1.47) = 0.000% HA2 GLY 16 - QD2 LEU 73 9.44 +/- 1.15 0.443% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - QD2 LEU 73 15.37 +/- 0.94 0.015% * 0.3358% (0.34 10.00 0.02 0.02) = 0.000% HB THR 94 - QD2 LEU 73 11.74 +/- 1.21 0.088% * 0.0333% (0.34 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HG3 LYS+ 121 17.68 +/- 0.91 0.007% * 0.3359% (0.34 10.00 0.02 0.02) = 0.000% HB THR 94 - HG3 LYS+ 121 15.37 +/- 0.48 0.015% * 0.0976% (0.99 1.00 0.02 0.02) = 0.000% HA PHE 60 - HG3 LYS+ 121 13.15 +/- 0.65 0.039% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% QB SER 48 - QD2 LEU 73 14.29 +/- 0.64 0.023% * 0.0318% (0.32 1.00 0.02 0.02) = 0.000% HA ALA 120 - QD2 LEU 73 15.09 +/- 0.83 0.016% * 0.0257% (0.26 1.00 0.02 0.02) = 0.000% QB SER 117 - QD2 LEU 73 15.68 +/- 1.00 0.013% * 0.0280% (0.28 1.00 0.02 0.02) = 0.000% QB SER 85 - QD2 LEU 73 14.44 +/- 0.70 0.021% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD2 LEU 73 18.55 +/- 0.90 0.005% * 0.0333% (0.34 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG3 LYS+ 121 20.56 +/- 1.74 0.003% * 0.0405% (0.41 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HG3 LYS+ 121 24.96 +/- 0.56 0.001% * 0.0976% (0.99 1.00 0.02 0.02) = 0.000% QB SER 48 - HG3 LYS+ 121 24.86 +/- 0.57 0.001% * 0.0931% (0.95 1.00 0.02 0.02) = 0.000% QB SER 85 - HG3 LYS+ 121 23.36 +/- 0.63 0.001% * 0.0405% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 1556 (1.66, 0.80, 24.39 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 7.22, residual support = 321.7: * O T HB2 LYS+ 121 - HG3 LYS+ 121 2.70 +/- 0.09 99.175% * 98.6953% (1.00 10.00 7.22 321.68) = 99.999% kept T HB2 LEU 123 - HG3 LYS+ 121 8.77 +/- 0.83 0.102% * 0.3046% (0.31 10.00 0.02 2.58) = 0.000% HD2 LYS+ 74 - QD2 LEU 73 7.08 +/- 0.89 0.566% * 0.0204% (0.21 1.00 0.02 40.21) = 0.000% T HB2 LYS+ 121 - QD2 LEU 73 13.93 +/- 1.02 0.006% * 0.3366% (0.34 10.00 0.02 0.02) = 0.000% HB VAL 83 - QD2 LEU 73 10.25 +/- 0.72 0.038% * 0.0330% (0.33 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HG3 LYS+ 121 11.83 +/- 1.35 0.020% * 0.0519% (0.53 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - QD2 LEU 73 10.84 +/- 1.01 0.030% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - QD2 LEU 73 12.53 +/- 0.57 0.011% * 0.0302% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 57 - QD2 LEU 73 10.99 +/- 1.09 0.027% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - HG3 LYS+ 121 17.58 +/- 0.70 0.001% * 0.0985% (1.00 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HG3 LYS+ 121 17.70 +/- 0.89 0.001% * 0.0885% (0.90 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HG3 LYS+ 121 14.81 +/- 0.77 0.004% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QD2 LEU 73 14.22 +/- 0.68 0.005% * 0.0177% (0.18 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 LYS+ 121 18.18 +/- 1.19 0.001% * 0.0599% (0.61 1.00 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 121 16.29 +/- 0.37 0.002% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QD2 LEU 73 14.45 +/- 1.13 0.005% * 0.0115% (0.12 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QD2 LEU 73 15.14 +/- 1.07 0.004% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 121 22.09 +/- 0.80 0.000% * 0.0967% (0.98 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 121 18.65 +/- 0.43 0.001% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - QD2 LEU 73 20.09 +/- 1.18 0.001% * 0.0094% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 1557 (1.15, 0.80, 24.39 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 321.7: * O T HG2 LYS+ 121 - HG3 LYS+ 121 1.75 +/- 0.00 99.889% * 98.9593% (1.00 10.00 6.31 321.68) = 100.000% kept T HB3 LEU 31 - QD2 LEU 73 6.88 +/- 0.54 0.033% * 0.0938% (0.09 10.00 0.02 3.27) = 0.000% QB ALA 20 - QD2 LEU 73 6.20 +/- 0.53 0.058% * 0.0270% (0.27 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - HG3 LYS+ 121 8.55 +/- 0.30 0.008% * 0.0914% (0.92 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HG3 LYS+ 121 9.48 +/- 0.70 0.005% * 0.0305% (0.31 1.00 0.02 0.37) = 0.000% HG13 ILE 103 - HG3 LYS+ 121 10.20 +/- 0.67 0.003% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 121 - QD2 LEU 73 14.82 +/- 1.08 0.000% * 0.3375% (0.34 10.00 0.02 0.02) = 0.000% QG2 VAL 107 - QD2 LEU 73 11.07 +/- 0.93 0.002% * 0.0312% (0.31 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - QD2 LEU 73 11.36 +/- 1.28 0.002% * 0.0164% (0.17 1.00 0.02 0.02) = 0.000% T HB3 LEU 31 - HG3 LYS+ 121 17.86 +/- 0.78 0.000% * 0.2751% (0.28 10.00 0.02 0.02) = 0.000% HG13 ILE 119 - QD2 LEU 73 12.41 +/- 0.95 0.001% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% QB ALA 20 - HG3 LYS+ 121 19.96 +/- 0.76 0.000% * 0.0792% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 1558 (0.80, 0.80, 24.39 ppm): 2 diagonal assignments: * HG3 LYS+ 121 - HG3 LYS+ 121 (1.00) kept QD2 LEU 73 - QD2 LEU 73 (0.12) kept Peak 1559 (1.50, 0.80, 24.39 ppm): 20 chemical-shift based assignments, quality = 0.62, support = 6.85, residual support = 321.7: O T HB3 LYS+ 121 - HG3 LYS+ 121 2.32 +/- 0.05 79.102% * 23.1874% (0.31 10.00 7.02 321.68) = 54.963% kept * O T HD2 LYS+ 121 - HG3 LYS+ 121 2.93 +/- 0.10 20.006% * 75.1260% (1.00 10.00 6.64 321.68) = 45.037% kept QG2 THR 26 - QD2 LEU 73 6.04 +/- 0.72 0.328% * 0.0247% (0.33 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD2 LEU 73 5.98 +/- 0.46 0.300% * 0.0196% (0.26 1.00 0.02 40.21) = 0.000% HG LEU 104 - HG3 LYS+ 121 7.18 +/- 0.85 0.123% * 0.0232% (0.31 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - QD2 LEU 73 8.19 +/- 0.77 0.056% * 0.0507% (0.07 10.00 0.02 40.21) = 0.000% T QD LYS+ 66 - HG3 LYS+ 121 13.18 +/- 0.70 0.002% * 0.6016% (0.80 10.00 0.02 0.02) = 0.000% T QD LYS+ 66 - QD2 LEU 73 12.28 +/- 0.60 0.004% * 0.2051% (0.27 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QD2 LEU 73 14.04 +/- 1.57 0.002% * 0.2562% (0.34 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD2 LEU 73 10.59 +/- 1.15 0.011% * 0.0254% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - QD2 LEU 73 8.30 +/- 0.77 0.045% * 0.0045% (0.06 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - QD2 LEU 73 14.22 +/- 1.50 0.002% * 0.0791% (0.11 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - HG3 LYS+ 121 11.09 +/- 1.04 0.009% * 0.0132% (0.18 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HG3 LYS+ 121 12.33 +/- 0.59 0.004% * 0.0167% (0.22 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HG3 LYS+ 121 19.00 +/- 0.97 0.000% * 0.1487% (0.20 10.00 0.02 0.02) = 0.000% HG LEU 104 - QD2 LEU 73 11.88 +/- 0.75 0.005% * 0.0079% (0.11 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG3 LYS+ 121 18.13 +/- 0.99 0.000% * 0.0745% (0.99 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HG3 LYS+ 121 19.39 +/- 1.07 0.000% * 0.0574% (0.76 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HG3 LYS+ 121 21.20 +/- 0.79 0.000% * 0.0725% (0.97 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD2 LEU 73 16.99 +/- 1.18 0.001% * 0.0057% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 1560 (2.75, 0.80, 24.39 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.22, residual support = 321.6: * O QE LYS+ 121 - HG3 LYS+ 121 2.76 +/- 0.42 89.430% * 98.9840% (1.00 6.22 321.68) = 99.988% kept HG2 GLN 30 - QD2 LEU 73 4.73 +/- 0.98 9.179% * 0.0746% (0.23 0.02 4.99) = 0.008% HB3 HIS 122 - HG3 LYS+ 121 6.41 +/- 0.91 1.244% * 0.2660% (0.84 0.02 55.00) = 0.004% HB3 ASN 28 - QD2 LEU 73 9.36 +/- 0.34 0.078% * 0.0487% (0.15 0.02 0.02) = 0.000% HB3 HIS 122 - QD2 LEU 73 10.73 +/- 0.79 0.038% * 0.0907% (0.28 0.02 0.02) = 0.000% QE LYS+ 121 - QD2 LEU 73 12.76 +/- 2.22 0.024% * 0.1086% (0.34 0.02 0.02) = 0.000% HG2 GLN 30 - HG3 LYS+ 121 22.50 +/- 0.91 0.000% * 0.2188% (0.69 0.02 0.02) = 0.000% HB3 ASP- 78 - QD2 LEU 73 14.59 +/- 0.54 0.005% * 0.0168% (0.05 0.02 0.02) = 0.000% HB3 ASN 28 - HG3 LYS+ 121 22.79 +/- 0.74 0.000% * 0.1428% (0.45 0.02 0.02) = 0.000% HB3 ASP- 78 - HG3 LYS+ 121 27.90 +/- 0.62 0.000% * 0.0491% (0.15 0.02 0.02) = 0.000% Distance limit 3.82 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 = 0.988, support = 7.59, residual support = 306.0: * T HA LYS+ 121 - HD2 LYS+ 121 3.63 +/- 0.51 61.416% * 56.2480% (1.00 10.00 7.76 321.68) = 95.106% kept T HA ALA 120 - HD2 LYS+ 121 5.91 +/- 0.42 4.105% * 42.9863% (0.76 10.00 4.23 1.20) = 4.858% kept QB SER 117 - HD2 LYS+ 121 5.14 +/- 1.92 24.134% * 0.0470% (0.84 1.00 0.02 0.02) = 0.031% T HA LYS+ 65 - QD LYS+ 66 5.79 +/- 0.40 5.941% * 0.0239% (0.04 10.00 0.02 26.70) = 0.004% HA ALA 120 - QD LYS+ 66 7.41 +/- 0.67 1.435% * 0.0053% (0.10 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - QD LYS+ 66 11.36 +/- 0.62 0.096% * 0.0699% (0.12 10.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HD2 LYS+ 121 15.79 +/- 1.60 0.022% * 0.1919% (0.34 10.00 0.02 0.02) = 0.000% HA PHE 60 - HD3 LYS+ 74 7.43 +/- 0.74 1.324% * 0.0024% (0.04 1.00 0.02 0.02) = 0.000% HB THR 94 - HD3 LYS+ 74 9.64 +/- 1.06 0.318% * 0.0087% (0.15 1.00 0.02 0.02) = 0.000% QB SER 48 - HD3 LYS+ 74 9.79 +/- 0.76 0.244% * 0.0083% (0.15 1.00 0.02 0.02) = 0.000% HA PHE 60 - HD2 LYS+ 121 11.66 +/- 1.13 0.126% * 0.0156% (0.28 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HD3 LYS+ 74 13.59 +/- 0.88 0.032% * 0.0299% (0.05 10.00 0.02 0.02) = 0.000% HB THR 94 - HD2 LYS+ 121 15.39 +/- 0.77 0.017% * 0.0558% (0.99 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QD LYS+ 66 9.84 +/- 0.87 0.273% * 0.0029% (0.05 1.00 0.02 0.02) = 0.000% HA PHE 60 - QD LYS+ 66 9.54 +/- 0.87 0.334% * 0.0019% (0.03 1.00 0.02 0.02) = 0.000% QB SER 117 - QD LYS+ 66 11.72 +/- 0.74 0.074% * 0.0058% (0.10 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HD3 LYS+ 74 12.69 +/- 0.65 0.045% * 0.0087% (0.15 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - HD3 LYS+ 74 20.28 +/- 0.86 0.003% * 0.0877% (0.16 10.00 0.02 0.02) = 0.000% HA2 GLY 16 - HD2 LYS+ 121 19.04 +/- 2.18 0.008% * 0.0231% (0.41 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HD3 LYS+ 74 15.22 +/- 1.12 0.017% * 0.0036% (0.06 1.00 0.02 0.02) = 0.000% QB SER 48 - HD2 LYS+ 121 24.14 +/- 0.85 0.001% * 0.0532% (0.95 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HD2 LYS+ 121 23.73 +/- 0.59 0.001% * 0.0558% (0.99 1.00 0.02 0.02) = 0.000% QB SER 117 - HD3 LYS+ 74 17.45 +/- 1.03 0.007% * 0.0073% (0.13 1.00 0.02 0.02) = 0.000% QB SER 85 - HD3 LYS+ 74 15.65 +/- 0.73 0.013% * 0.0036% (0.06 1.00 0.02 0.02) = 0.000% HB THR 94 - QD LYS+ 66 18.83 +/- 0.80 0.004% * 0.0069% (0.12 1.00 0.02 0.02) = 0.000% QB SER 85 - HD2 LYS+ 121 23.90 +/- 0.94 0.001% * 0.0231% (0.41 1.00 0.02 0.02) = 0.000% HA ALA 120 - HD3 LYS+ 74 19.24 +/- 0.77 0.003% * 0.0067% (0.12 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD LYS+ 66 21.18 +/- 1.04 0.002% * 0.0069% (0.12 1.00 0.02 0.02) = 0.000% QB SER 48 - QD LYS+ 66 21.68 +/- 0.92 0.002% * 0.0066% (0.12 1.00 0.02 0.02) = 0.000% QB SER 85 - QD LYS+ 66 25.76 +/- 0.63 0.001% * 0.0029% (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 = 0.943, support = 8.03, residual support = 312.6: * O T HB2 LYS+ 121 - HD2 LYS+ 121 2.26 +/- 0.16 18.835% * 94.1836% (1.00 10.00 8.35 321.68) = 93.650% kept O HD2 LYS+ 74 - HD3 LYS+ 74 1.75 +/- 0.00 80.940% * 1.4860% (0.09 1.00 3.34 178.27) = 6.349% kept T QD LYS+ 65 - QD LYS+ 66 5.87 +/- 0.69 0.101% * 0.1169% (0.12 10.00 0.02 26.70) = 0.001% HB2 LEU 123 - HD2 LYS+ 121 7.36 +/- 0.93 0.020% * 0.0291% (0.31 1.00 0.02 2.58) = 0.000% T QD LYS+ 102 - HD2 LYS+ 121 13.81 +/- 1.56 0.000% * 0.4955% (0.53 10.00 0.02 0.02) = 0.000% QB ALA 57 - HD3 LYS+ 74 6.55 +/- 1.08 0.051% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HD2 LYS+ 121 15.79 +/- 1.36 0.000% * 0.9397% (1.00 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 121 - QD LYS+ 66 11.09 +/- 0.68 0.001% * 0.1171% (0.12 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - QD LYS+ 66 7.24 +/- 1.13 0.040% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HD3 LYS+ 74 12.39 +/- 1.10 0.001% * 0.1466% (0.16 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HD2 LYS+ 121 14.41 +/- 1.36 0.000% * 0.2619% (0.28 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HD2 LYS+ 121 17.20 +/- 1.70 0.000% * 0.5713% (0.61 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HD2 LYS+ 121 18.36 +/- 1.74 0.000% * 0.8447% (0.90 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HD3 LYS+ 74 8.94 +/- 1.09 0.006% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% HB VAL 83 - HD3 LYS+ 74 11.48 +/- 0.89 0.001% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 121 - HD3 LYS+ 74 17.70 +/- 0.93 0.000% * 0.1469% (0.16 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - QD LYS+ 66 18.37 +/- 0.93 0.000% * 0.1050% (0.11 10.00 0.02 0.02) = 0.000% QB ALA 57 - HD2 LYS+ 121 14.88 +/- 0.53 0.000% * 0.0291% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 57 - QD LYS+ 66 10.96 +/- 0.75 0.002% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - QD LYS+ 66 19.93 +/- 1.05 0.000% * 0.0616% (0.07 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HD2 LYS+ 121 17.76 +/- 0.56 0.000% * 0.0321% (0.34 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HD3 LYS+ 74 18.83 +/- 0.90 0.000% * 0.0408% (0.04 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HD3 LYS+ 74 23.16 +/- 0.59 0.000% * 0.1317% (0.14 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HD3 LYS+ 74 21.62 +/- 1.38 0.000% * 0.0773% (0.08 10.00 0.02 0.02) = 0.000% HB VAL 83 - HD2 LYS+ 121 22.28 +/- 1.29 0.000% * 0.0923% (0.98 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QD LYS+ 66 14.98 +/- 1.12 0.000% * 0.0071% (0.08 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QD LYS+ 66 19.17 +/- 0.87 0.000% * 0.0326% (0.03 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - QD LYS+ 66 18.06 +/- 1.03 0.000% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% HB VAL 83 - QD LYS+ 66 23.25 +/- 0.72 0.000% * 0.0115% (0.12 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HD3 LYS+ 74 20.36 +/- 1.22 0.000% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1563 (1.15, 1.50, 29.95 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 7.27, residual support = 321.7: * O T HG2 LYS+ 121 - HD2 LYS+ 121 2.80 +/- 0.13 97.034% * 99.3656% (1.00 10.00 7.27 321.68) = 99.999% kept QG2 VAL 107 - HD2 LYS+ 121 7.92 +/- 0.40 0.214% * 0.0917% (0.92 1.00 0.02 0.02) = 0.000% QB ALA 20 - HD3 LYS+ 74 5.97 +/- 0.66 1.352% * 0.0124% (0.12 1.00 0.02 8.20) = 0.000% HG13 ILE 119 - HD2 LYS+ 121 7.47 +/- 0.92 0.334% * 0.0307% (0.31 1.00 0.02 0.37) = 0.000% HG13 ILE 119 - QD LYS+ 66 6.69 +/- 1.18 0.930% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 121 - QD LYS+ 66 12.58 +/- 0.84 0.012% * 0.1236% (0.12 10.00 0.02 0.02) = 0.000% HG13 ILE 103 - HD2 LYS+ 121 11.74 +/- 1.07 0.019% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - HD3 LYS+ 74 9.91 +/- 0.71 0.058% * 0.0143% (0.14 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - QD LYS+ 66 11.49 +/- 0.67 0.022% * 0.0114% (0.11 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 121 - HD3 LYS+ 74 19.81 +/- 1.00 0.001% * 0.1550% (0.16 10.00 0.02 0.02) = 0.000% QB ALA 20 - HD2 LYS+ 121 19.11 +/- 1.49 0.001% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 20 - QD LYS+ 66 14.85 +/- 0.64 0.005% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HD3 LYS+ 74 13.76 +/- 0.75 0.008% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HD2 LYS+ 121 18.43 +/- 1.76 0.001% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HD3 LYS+ 74 16.72 +/- 1.14 0.002% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HD3 LYS+ 74 15.80 +/- 0.76 0.003% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - QD LYS+ 66 18.56 +/- 0.68 0.001% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - QD LYS+ 66 19.95 +/- 0.77 0.001% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.05 A, kept. Peak 1564 (0.80, 1.50, 29.95 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 6.64, residual support = 321.7: * O T HG3 LYS+ 121 - HD2 LYS+ 121 2.93 +/- 0.10 81.285% * 99.1222% (1.00 10.00 6.64 321.68) = 99.998% kept QD2 LEU 123 - QD LYS+ 66 4.19 +/- 0.90 18.015% * 0.0060% (0.06 1.00 0.02 0.02) = 0.001% T QD2 LEU 73 - HD3 LYS+ 74 8.19 +/- 0.77 0.219% * 0.0527% (0.05 10.00 0.02 40.21) = 0.000% QD2 LEU 123 - HD2 LYS+ 121 8.01 +/- 0.52 0.218% * 0.0482% (0.49 1.00 0.02 2.58) = 0.000% QD1 ILE 56 - HD2 LYS+ 121 9.96 +/- 0.51 0.057% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% T QD2 LEU 73 - HD2 LYS+ 121 14.04 +/- 1.57 0.009% * 0.3381% (0.34 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - QD LYS+ 66 13.18 +/- 0.70 0.010% * 0.1233% (0.12 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - HD3 LYS+ 74 8.95 +/- 0.64 0.115% * 0.0094% (0.09 1.00 0.02 0.02) = 0.000% T QD2 LEU 73 - QD LYS+ 66 12.28 +/- 0.60 0.017% * 0.0420% (0.04 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - QD LYS+ 66 10.65 +/- 0.74 0.042% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - HD3 LYS+ 74 19.00 +/- 0.97 0.001% * 0.1546% (0.16 10.00 0.02 0.02) = 0.000% HG LEU 31 - HD3 LYS+ 74 13.75 +/- 0.81 0.009% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HG LEU 31 - HD2 LYS+ 121 19.13 +/- 1.70 0.001% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% QD2 LEU 123 - HD3 LYS+ 74 16.94 +/- 0.96 0.002% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% HG LEU 31 - QD LYS+ 66 19.96 +/- 0.91 0.001% * 0.0027% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 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 = 0.989, support = 6.49, residual support = 303.5: * O QE LYS+ 121 - HD2 LYS+ 121 2.26 +/- 0.09 90.365% * 58.1516% (1.00 1.00 6.57 321.68) = 93.187% kept HB3 HIS 122 - HD2 LYS+ 121 5.38 +/- 2.04 9.589% * 40.0644% (0.84 1.00 5.42 55.00) = 6.813% kept HB3 HIS 122 - QD LYS+ 66 9.10 +/- 0.75 0.027% * 0.0184% (0.10 1.00 0.02 0.02) = 0.000% T HG2 GLN 30 - HD3 LYS+ 74 13.31 +/- 0.64 0.002% * 0.1896% (0.11 10.00 0.02 0.02) = 0.000% QE LYS+ 121 - QD LYS+ 66 11.40 +/- 1.20 0.007% * 0.0220% (0.12 1.00 0.02 0.02) = 0.000% T HG2 GLN 30 - HD2 LYS+ 121 22.23 +/- 1.87 0.000% * 1.2156% (0.69 10.00 0.02 0.02) = 0.000% T HG2 GLN 30 - QD LYS+ 66 19.55 +/- 0.82 0.000% * 0.1512% (0.09 10.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HD3 LYS+ 74 11.13 +/- 0.69 0.007% * 0.0043% (0.02 1.00 0.02 0.02) = 0.000% QE LYS+ 121 - HD3 LYS+ 74 16.80 +/- 1.81 0.001% * 0.0276% (0.16 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HD3 LYS+ 74 16.11 +/- 0.84 0.001% * 0.0231% (0.13 1.00 0.02 0.02) = 0.000% HB3 ASN 28 - HD2 LYS+ 121 23.38 +/- 1.73 0.000% * 0.0793% (0.45 1.00 0.02 0.02) = 0.000% HB3 ASN 28 - HD3 LYS+ 74 17.35 +/- 0.62 0.000% * 0.0124% (0.07 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HD2 LYS+ 121 27.35 +/- 1.02 0.000% * 0.0273% (0.15 1.00 0.02 0.02) = 0.000% HB3 ASN 28 - QD LYS+ 66 24.06 +/- 0.65 0.000% * 0.0099% (0.06 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - QD LYS+ 66 25.17 +/- 1.10 0.000% * 0.0034% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 1567 (4.88, 4.88, 56.57 ppm): 1 diagonal assignment: * HA HIS 122 - HA HIS 122 (1.00) kept Peak 1568 (3.45, 4.88, 56.57 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 74.1: * O T HB2 HIS 122 - HA HIS 122 2.40 +/- 0.10 99.998% * 99.8210% (1.00 10.00 3.44 74.11) = 100.000% kept HA LYS+ 112 - HA HIS 122 15.24 +/- 0.35 0.002% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% HB THR 46 - HA HIS 122 19.35 +/- 0.59 0.000% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 1569 (2.76, 4.88, 56.57 ppm): 5 chemical-shift based assignments, quality = 0.994, support = 3.73, residual support = 73.4: * O T HB3 HIS 122 - HA HIS 122 2.61 +/- 0.24 77.851% * 87.4509% (1.00 10.00 3.74 74.11) = 96.102% kept QE LYS+ 121 - HA HIS 122 5.19 +/- 2.36 22.148% * 12.4680% (0.84 1.00 3.41 55.00) = 3.898% kept HG2 GLN 30 - HA HIS 122 19.85 +/- 0.99 0.001% * 0.0298% (0.34 1.00 0.02 0.02) = 0.000% HB3 ASN 28 - HA HIS 122 21.50 +/- 0.76 0.000% * 0.0153% (0.18 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HA HIS 122 28.24 +/- 0.77 0.000% * 0.0360% (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 1570 (4.88, 3.45, 31.73 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 74.1: * O T HA HIS 122 - HB2 HIS 122 2.40 +/- 0.10 99.962% * 99.8702% (1.00 10.00 3.44 74.11) = 100.000% kept HA VAL 41 - HB2 HIS 122 9.10 +/- 0.68 0.037% * 0.0800% (0.80 1.00 0.02 0.02) = 0.000% HA PHE 45 - HB2 HIS 122 16.48 +/- 0.61 0.001% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HA MET 92 - HB2 HIS 122 21.42 +/- 0.45 0.000% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.45 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 = 0.998, support = 4.32, residual support = 73.9: * O T HB3 HIS 122 - HB2 HIS 122 1.75 +/- 0.00 93.749% * 85.7448% (1.00 10.00 4.33 74.11) = 98.910% kept QE LYS+ 121 - HB2 HIS 122 6.08 +/- 2.92 6.251% * 14.1757% (0.84 1.00 3.96 55.00) = 1.090% kept HG2 GLN 30 - HB2 HIS 122 17.85 +/- 0.95 0.000% * 0.0292% (0.34 1.00 0.02 0.02) = 0.000% HB3 ASN 28 - HB2 HIS 122 20.06 +/- 0.70 0.000% * 0.0150% (0.18 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HB2 HIS 122 26.42 +/- 0.76 0.000% * 0.0353% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.58 A violated in 0 structures by 0.00 A, kept. Peak 1573 (4.88, 2.76, 31.73 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.74, residual support = 74.1: * O T HA HIS 122 - HB3 HIS 122 2.61 +/- 0.24 99.952% * 99.8702% (1.00 10.00 3.74 74.11) = 100.000% kept HA VAL 41 - HB3 HIS 122 9.65 +/- 0.61 0.046% * 0.0800% (0.80 1.00 0.02 0.02) = 0.000% HA PHE 45 - HB3 HIS 122 16.14 +/- 0.69 0.002% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HA MET 92 - HB3 HIS 122 20.76 +/- 0.89 0.000% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.66 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 = 4.33, residual support = 74.1: * O T HB2 HIS 122 - HB3 HIS 122 1.75 +/- 0.00 99.999% * 99.8210% (1.00 10.00 4.33 74.11) = 100.000% kept HA LYS+ 112 - HB3 HIS 122 13.82 +/- 0.70 0.000% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% HB THR 46 - HB3 HIS 122 17.11 +/- 0.66 0.000% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 2.57 A violated in 0 structures by 0.00 A, kept. Peak 1575 (2.76, 2.76, 31.73 ppm): 1 diagonal assignment: * HB3 HIS 122 - HB3 HIS 122 (1.00) kept Peak 1576 (4.38, 4.38, 55.67 ppm): 1 diagonal assignment: * HA LEU 123 - HA LEU 123 (1.00) kept Peak 1577 (1.68, 4.38, 55.67 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 195.3: * O T HB2 LEU 123 - HA LEU 123 2.81 +/- 0.28 99.537% * 98.5720% (1.00 10.00 6.00 195.28) = 99.999% kept T QD LYS+ 99 - HA LEU 123 8.70 +/- 0.69 0.150% * 0.4052% (0.41 10.00 0.02 0.02) = 0.001% HB2 LYS+ 121 - HA LEU 123 7.63 +/- 0.11 0.285% * 0.0304% (0.31 1.00 0.02 2.58) = 0.000% T QD LYS+ 106 - HA LEU 123 14.97 +/- 0.75 0.006% * 0.4419% (0.45 10.00 0.02 0.02) = 0.000% QD LYS+ 65 - HA LEU 123 12.78 +/- 0.81 0.012% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HA LEU 123 16.52 +/- 1.21 0.003% * 0.0910% (0.92 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HA LEU 123 15.97 +/- 0.75 0.003% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HA LEU 123 18.02 +/- 0.65 0.002% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HA LEU 123 19.96 +/- 0.38 0.001% * 0.0884% (0.90 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LEU 123 22.15 +/- 0.64 0.000% * 0.0984% (1.00 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HA LEU 123 24.05 +/- 0.78 0.000% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% HB VAL 83 - HA LEU 123 25.49 +/- 0.70 0.000% * 0.0405% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 1578 (1.63, 4.38, 55.67 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 195.3: * O T HB3 LEU 123 - HA LEU 123 2.72 +/- 0.17 99.994% * 99.6484% (1.00 10.00 5.62 195.28) = 100.000% kept QB ALA 57 - HA LEU 123 16.17 +/- 0.52 0.003% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - HA LEU 123 17.97 +/- 1.88 0.002% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LEU 123 18.85 +/- 0.89 0.001% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HA LEU 123 20.94 +/- 0.42 0.001% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HA LEU 123 25.42 +/- 1.27 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.01 A, kept. Peak 1579 (1.85, 4.38, 55.67 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 5.42, residual support = 195.3: * O T HG LEU 123 - HA LEU 123 3.04 +/- 0.79 90.500% * 98.6685% (0.69 10.00 5.42 195.28) = 99.993% kept HG3 PRO 68 - HA LEU 123 7.90 +/- 2.39 3.707% * 0.1326% (0.92 1.00 0.02 0.02) = 0.006% QB LYS+ 66 - HA LEU 123 5.67 +/- 0.79 5.641% * 0.0222% (0.15 1.00 0.02 0.02) = 0.001% HB3 ASP- 105 - HA LEU 123 10.37 +/- 0.43 0.101% * 0.1200% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA LEU 123 14.47 +/- 0.30 0.014% * 0.0756% (0.53 1.00 0.02 0.02) = 0.000% T HB ILE 56 - HA LEU 123 18.62 +/- 0.81 0.003% * 0.2516% (0.18 10.00 0.02 0.02) = 0.000% HB ILE 103 - HA LEU 123 17.14 +/- 0.40 0.005% * 0.1288% (0.90 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA LEU 123 17.19 +/- 0.78 0.006% * 0.1043% (0.73 1.00 0.02 0.02) = 0.000% HB VAL 41 - HA LEU 123 14.65 +/- 0.71 0.015% * 0.0399% (0.28 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA LEU 123 16.87 +/- 0.40 0.006% * 0.0591% (0.41 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HA LEU 123 23.56 +/- 1.49 0.001% * 0.0987% (0.69 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA LEU 123 24.47 +/- 1.24 0.001% * 0.1246% (0.87 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA LEU 123 28.60 +/- 0.51 0.000% * 0.0813% (0.57 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA LEU 123 30.28 +/- 0.60 0.000% * 0.0929% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 1 structures by 0.17 A, kept. Peak 1580 (0.86, 4.38, 55.67 ppm): 6 chemical-shift based assignments, quality = 0.994, support = 0.0199, residual support = 194.1: * T QD1 LEU 123 - HA LEU 123 2.78 +/- 0.82 93.701% * 71.7630% (1.00 10.00 0.02 195.28) = 99.397% kept QG1 VAL 70 - HA LEU 123 5.57 +/- 1.00 5.957% * 6.6246% (0.92 1.00 0.02 0.02) = 0.583% HB3 LEU 104 - HA LEU 123 10.18 +/- 0.59 0.091% * 5.9941% (0.84 1.00 0.02 0.02) = 0.008% HB3 LEU 63 - HA LEU 123 9.02 +/- 0.72 0.217% * 2.4479% (0.34 1.00 0.02 0.02) = 0.008% QD1 LEU 71 - HA LEU 123 13.06 +/- 0.90 0.020% * 7.1763% (1.00 1.00 0.02 0.02) = 0.002% QG1 VAL 18 - HA LEU 123 14.34 +/- 0.83 0.014% * 5.9941% (0.84 1.00 0.02 0.02) = 0.001% Distance limit 2.76 A violated in 8 structures by 0.41 A, eliminated. Peak unassigned. Peak 1581 (0.82, 4.38, 55.67 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.76, residual support = 195.3: * T QD2 LEU 123 - HA LEU 123 2.99 +/- 0.16 99.795% * 99.9316% (1.00 10.00 4.76 195.28) = 100.000% kept HG3 LYS+ 121 - HA LEU 123 9.13 +/- 0.41 0.134% * 0.0486% (0.49 1.00 0.02 2.58) = 0.000% HB3 LEU 104 - HA LEU 123 10.18 +/- 0.59 0.071% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.24 A, kept. Peak 1582 (4.38, 1.68, 43.16 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 195.3: * O T HA LEU 123 - HB2 LEU 123 2.81 +/- 0.28 99.964% * 98.7431% (1.00 10.00 6.00 195.28) = 100.000% kept T HA LYS+ 99 - HB2 LEU 123 13.92 +/- 0.50 0.008% * 0.8565% (0.87 10.00 0.02 0.02) = 0.000% HA LEU 40 - HB2 LEU 123 13.29 +/- 0.76 0.010% * 0.0520% (0.53 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HB2 LEU 123 14.20 +/- 0.75 0.008% * 0.0520% (0.53 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB2 LEU 123 16.37 +/- 0.89 0.003% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB2 LEU 123 14.94 +/- 0.99 0.005% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB2 LEU 123 20.14 +/- 0.73 0.001% * 0.0953% (0.97 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB2 LEU 123 18.77 +/- 1.59 0.001% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 LEU 123 23.90 +/- 2.13 0.000% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.39 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 = 5.33, residual support = 195.3: * O T HG LEU 123 - HB2 LEU 123 2.59 +/- 0.31 93.160% * 97.8726% (0.69 10.00 5.33 195.28) = 99.998% kept QB LYS+ 66 - HB2 LEU 123 6.21 +/- 1.51 6.718% * 0.0220% (0.15 1.00 0.02 0.02) = 0.002% HG3 PRO 68 - HB2 LEU 123 9.88 +/- 2.43 0.088% * 0.1315% (0.92 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 LEU 123 10.43 +/- 0.89 0.025% * 0.1190% (0.84 1.00 0.02 0.02) = 0.000% T QB LYS+ 106 - HB2 LEU 123 14.60 +/- 0.66 0.003% * 0.7496% (0.53 10.00 0.02 0.02) = 0.000% T HB VAL 41 - HB2 LEU 123 16.37 +/- 0.85 0.002% * 0.3962% (0.28 10.00 0.02 0.02) = 0.000% HB ILE 103 - HB2 LEU 123 17.91 +/- 0.70 0.001% * 0.1278% (0.90 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 LEU 123 19.18 +/- 1.04 0.001% * 0.1035% (0.73 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HB2 LEU 123 17.89 +/- 0.60 0.001% * 0.0586% (0.41 1.00 0.02 0.02) = 0.000% HB ILE 56 - HB2 LEU 123 18.05 +/- 1.01 0.001% * 0.0250% (0.18 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 LEU 123 24.05 +/- 1.17 0.000% * 0.1236% (0.87 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 LEU 123 22.89 +/- 1.86 0.000% * 0.0979% (0.69 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 LEU 123 29.31 +/- 0.87 0.000% * 0.0807% (0.57 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 LEU 123 30.42 +/- 0.72 0.000% * 0.0922% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.71 A violated in 0 structures by 0.08 A, kept. Peak 1586 (0.86, 1.68, 43.16 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.95, residual support = 195.3: * O T QD1 LEU 123 - HB2 LEU 123 2.85 +/- 0.26 99.123% * 99.6081% (1.00 10.00 5.95 195.28) = 99.999% kept QG1 VAL 70 - HB2 LEU 123 7.44 +/- 1.16 0.722% * 0.0919% (0.92 1.00 0.02 0.02) = 0.001% HB3 LEU 63 - HB2 LEU 123 9.78 +/- 1.32 0.106% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HB2 LEU 123 10.85 +/- 0.86 0.037% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HB2 LEU 123 14.77 +/- 1.02 0.007% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HB2 LEU 123 15.23 +/- 1.12 0.005% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.05 A, kept. Peak 1587 (0.82, 1.68, 43.16 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 195.3: * O T QD2 LEU 123 - HB2 LEU 123 2.57 +/- 0.43 99.824% * 99.4960% (1.00 10.00 4.75 195.28) = 99.999% kept T HG3 LYS+ 121 - HB2 LEU 123 8.77 +/- 0.83 0.141% * 0.4843% (0.49 10.00 0.02 2.58) = 0.001% HB3 LEU 104 - HB2 LEU 123 10.85 +/- 0.86 0.035% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.05 A, kept. Peak 1594 (4.38, 1.85, 26.16 ppm): 9 chemical-shift based assignments, quality = 0.687, support = 5.42, residual support = 195.3: * O T HA LEU 123 - HG LEU 123 3.04 +/- 0.79 99.869% * 99.5102% (0.69 10.00 5.42 195.28) = 100.000% kept HA ASP- 113 - HG LEU 123 13.85 +/- 1.12 0.033% * 0.0524% (0.36 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HG LEU 123 14.21 +/- 0.79 0.018% * 0.0863% (0.60 1.00 0.02 0.02) = 0.000% HA ILE 56 - HG LEU 123 15.22 +/- 0.88 0.016% * 0.0975% (0.67 1.00 0.02 0.02) = 0.000% HA LEU 40 - HG LEU 123 13.30 +/- 0.95 0.026% * 0.0524% (0.36 1.00 0.02 0.02) = 0.000% HA PRO 58 - HG LEU 123 13.43 +/- 0.57 0.030% * 0.0373% (0.26 1.00 0.02 0.02) = 0.000% HA ASN 35 - HG LEU 123 20.19 +/- 1.02 0.002% * 0.0960% (0.66 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG LEU 123 17.57 +/- 1.12 0.005% * 0.0339% (0.23 1.00 0.02 0.02) = 0.000% HA SER 13 - HG LEU 123 22.71 +/- 1.37 0.001% * 0.0339% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 4.30 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 = 5.33, residual support = 195.3: * O T HB2 LEU 123 - HG LEU 123 2.59 +/- 0.31 99.770% * 96.6014% (0.69 10.00 5.33 195.28) = 100.000% kept HB2 LYS+ 121 - HG LEU 123 7.44 +/- 0.67 0.182% * 0.0298% (0.21 1.00 0.02 2.58) = 0.000% T QD LYS+ 65 - HG LEU 123 11.76 +/- 0.76 0.015% * 0.3295% (0.23 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG LEU 123 18.17 +/- 1.20 0.001% * 0.8917% (0.63 10.00 0.02 0.02) = 0.000% QD LYS+ 99 - HG LEU 123 10.85 +/- 0.70 0.025% * 0.0397% (0.28 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG LEU 123 18.21 +/- 1.01 0.001% * 0.8664% (0.62 10.00 0.02 0.02) = 0.000% T HG3 PRO 93 - HG LEU 123 20.84 +/- 0.85 0.000% * 0.9639% (0.69 10.00 0.02 0.02) = 0.000% QD LYS+ 106 - HG LEU 123 15.23 +/- 1.17 0.003% * 0.0433% (0.31 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HG LEU 123 18.32 +/- 1.02 0.001% * 0.0547% (0.39 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG LEU 123 18.56 +/- 0.78 0.001% * 0.0625% (0.44 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG LEU 123 23.05 +/- 1.07 0.000% * 0.0774% (0.55 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG LEU 123 25.83 +/- 0.91 0.000% * 0.0397% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.05 A, kept. Peak 1596 (1.63, 1.85, 26.16 ppm): 6 chemical-shift based assignments, quality = 0.687, support = 5.15, residual support = 195.3: * O T HB3 LEU 123 - HG LEU 123 2.76 +/- 0.15 99.992% * 97.8109% (0.69 10.00 5.15 195.28) = 100.000% kept T QD LYS+ 33 - HG LEU 123 19.42 +/- 1.91 0.001% * 0.9781% (0.69 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG LEU 123 19.35 +/- 1.04 0.001% * 0.8772% (0.62 10.00 0.02 0.02) = 0.000% QB ALA 57 - HG LEU 123 14.78 +/- 0.46 0.004% * 0.0848% (0.60 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG LEU 123 18.37 +/- 0.96 0.001% * 0.0554% (0.39 1.00 0.02 0.02) = 0.000% T HG3 ARG+ 54 - HG LEU 123 23.57 +/- 1.18 0.000% * 0.1936% (0.14 10.00 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.04 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 = 195.3: * O T QD1 LEU 123 - HG LEU 123 2.12 +/- 0.01 99.823% * 99.6081% (0.69 10.00 5.62 195.28) = 100.000% kept QG1 VAL 70 - HG LEU 123 6.92 +/- 1.07 0.133% * 0.0919% (0.63 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HG LEU 123 8.56 +/- 0.99 0.038% * 0.0340% (0.23 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HG LEU 123 11.57 +/- 0.63 0.004% * 0.0832% (0.57 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HG LEU 123 14.25 +/- 0.90 0.001% * 0.0996% (0.69 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HG LEU 123 14.15 +/- 0.87 0.001% * 0.0832% (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 1599 (0.82, 1.85, 26.16 ppm): 3 chemical-shift based assignments, quality = 0.687, support = 4.44, residual support = 195.3: * O T QD2 LEU 123 - HG LEU 123 2.13 +/- 0.01 99.982% * 99.9316% (0.69 10.00 4.44 195.28) = 100.000% kept HG3 LYS+ 121 - HG LEU 123 9.48 +/- 0.54 0.014% * 0.0486% (0.33 1.00 0.02 2.58) = 0.000% HB3 LEU 104 - HG LEU 123 11.57 +/- 0.63 0.004% * 0.0198% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1600 (4.38, 0.86, 26.01 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 6.04, residual support = 195.3: * T HA LEU 123 - QD1 LEU 123 2.78 +/- 0.82 99.666% * 99.5102% (1.00 10.00 6.04 195.28) = 100.000% kept HA ASP- 113 - QD1 LEU 123 11.16 +/- 0.84 0.099% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HA ILE 56 - QD1 LEU 123 12.06 +/- 0.66 0.045% * 0.0975% (0.98 1.00 0.02 0.02) = 0.000% HA PRO 58 - QD1 LEU 123 10.64 +/- 0.74 0.097% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - QD1 LEU 123 11.47 +/- 1.27 0.030% * 0.0863% (0.87 1.00 0.02 0.02) = 0.000% HA LEU 40 - QD1 LEU 123 10.71 +/- 1.31 0.046% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HA ASN 35 - QD1 LEU 123 16.48 +/- 1.41 0.004% * 0.0960% (0.97 1.00 0.02 0.02) = 0.000% HA GLU- 15 - QD1 LEU 123 14.27 +/- 1.21 0.010% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HA SER 13 - QD1 LEU 123 18.70 +/- 1.27 0.003% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 1601 (1.68, 0.86, 26.01 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.95, residual support = 195.3: * O T HB2 LEU 123 - QD1 LEU 123 2.85 +/- 0.26 97.862% * 99.3293% (1.00 10.00 5.95 195.28) = 99.999% kept HB2 LYS+ 121 - QD1 LEU 123 5.65 +/- 0.25 1.829% * 0.0307% (0.31 1.00 0.02 2.58) = 0.001% QD LYS+ 99 - QD1 LEU 123 8.87 +/- 1.21 0.175% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - QD1 LEU 123 9.50 +/- 0.94 0.087% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - QD1 LEU 123 12.17 +/- 0.90 0.019% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QD1 LEU 123 14.82 +/- 1.08 0.006% * 0.0917% (0.92 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD1 LEU 123 14.67 +/- 0.57 0.006% * 0.0891% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QD1 LEU 123 14.84 +/- 1.03 0.006% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - QD1 LEU 123 15.18 +/- 1.27 0.005% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QD1 LEU 123 16.68 +/- 0.77 0.003% * 0.0991% (1.00 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QD1 LEU 123 18.48 +/- 0.86 0.002% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% HB VAL 83 - QD1 LEU 123 20.83 +/- 1.01 0.001% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.21 A, kept. Peak 1602 (1.63, 0.86, 26.01 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.76, residual support = 195.3: * O T HB3 LEU 123 - QD1 LEU 123 2.62 +/- 0.45 99.967% * 99.6484% (1.00 10.00 5.76 195.28) = 100.000% kept QB ALA 57 - QD1 LEU 123 11.81 +/- 0.57 0.017% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - QD1 LEU 123 15.85 +/- 2.16 0.006% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QD1 LEU 123 14.63 +/- 1.09 0.006% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - QD1 LEU 123 15.61 +/- 0.52 0.003% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - QD1 LEU 123 19.04 +/- 1.07 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.64 A violated in 0 structures by 0.20 A, kept. Peak 1603 (1.85, 0.86, 26.01 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 5.61, residual support = 195.3: * O T HG LEU 123 - QD1 LEU 123 2.12 +/- 0.01 89.921% * 98.8924% (0.69 10.00 5.62 195.28) = 99.994% kept HG3 PRO 68 - QD1 LEU 123 7.43 +/- 2.60 2.403% * 0.1329% (0.92 1.00 0.02 0.02) = 0.004% QB LYS+ 66 - QD1 LEU 123 3.70 +/- 0.88 7.640% * 0.0222% (0.15 1.00 0.02 0.02) = 0.002% HB3 ASP- 105 - QD1 LEU 123 8.40 +/- 0.62 0.026% * 0.1203% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QD1 LEU 123 11.57 +/- 0.49 0.004% * 0.0757% (0.53 1.00 0.02 0.02) = 0.000% HB ILE 103 - QD1 LEU 123 14.79 +/- 0.85 0.001% * 0.1291% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 41 - QD1 LEU 123 13.00 +/- 1.25 0.002% * 0.0400% (0.28 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QD1 LEU 123 15.22 +/- 1.16 0.001% * 0.1045% (0.73 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD1 LEU 123 14.58 +/- 0.93 0.001% * 0.0592% (0.41 1.00 0.02 0.02) = 0.000% HB ILE 56 - QD1 LEU 123 13.54 +/- 0.90 0.002% * 0.0252% (0.18 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD1 LEU 123 18.30 +/- 1.05 0.000% * 0.1249% (0.87 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QD1 LEU 123 17.65 +/- 1.28 0.000% * 0.0989% (0.69 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD1 LEU 123 23.21 +/- 0.78 0.000% * 0.0815% (0.57 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD1 LEU 123 24.08 +/- 0.56 0.000% * 0.0931% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1604 (0.86, 0.86, 26.01 ppm): 1 diagonal assignment: * QD1 LEU 123 - QD1 LEU 123 (1.00) kept Peak 1605 (0.82, 0.86, 26.01 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.92, residual support = 195.3: * O T QD2 LEU 123 - QD1 LEU 123 2.10 +/- 0.05 99.929% * 99.7540% (1.00 10.00 4.92 195.28) = 100.000% kept T HB3 LEU 104 - QD1 LEU 123 9.22 +/- 0.82 0.017% * 0.1974% (0.20 10.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - QD1 LEU 123 7.46 +/- 0.40 0.054% * 0.0486% (0.49 1.00 0.02 2.58) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1606 (4.38, 0.82, 23.66 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.76, residual support = 195.3: * T HA LEU 123 - QD2 LEU 123 2.99 +/- 0.16 99.884% * 99.5102% (1.00 10.00 4.76 195.28) = 100.000% kept HA LYS+ 99 - QD2 LEU 123 12.87 +/- 0.65 0.016% * 0.0863% (0.87 1.00 0.02 0.02) = 0.000% HA LEU 40 - QD2 LEU 123 11.99 +/- 0.75 0.026% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HA PRO 58 - QD2 LEU 123 11.72 +/- 0.77 0.031% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HA ILE 56 - QD2 LEU 123 13.73 +/- 0.75 0.012% * 0.0975% (0.98 1.00 0.02 0.02) = 0.000% HA ASP- 113 - QD2 LEU 123 12.62 +/- 0.47 0.019% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HA GLU- 15 - QD2 LEU 123 14.75 +/- 0.97 0.007% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HA ASN 35 - QD2 LEU 123 17.61 +/- 0.81 0.003% * 0.0960% (0.97 1.00 0.02 0.02) = 0.000% HA SER 13 - QD2 LEU 123 18.67 +/- 1.40 0.002% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.15 A, kept. Peak 1607 (1.68, 0.82, 23.66 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 195.3: * O T HB2 LEU 123 - QD2 LEU 123 2.57 +/- 0.43 99.651% * 99.0560% (1.00 10.00 4.75 195.28) = 99.999% kept T HB2 LYS+ 121 - QD2 LEU 123 7.79 +/- 0.23 0.207% * 0.3057% (0.31 10.00 0.02 2.58) = 0.001% QD LYS+ 65 - QD2 LEU 123 9.59 +/- 0.99 0.072% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - QD2 LEU 123 9.85 +/- 0.69 0.051% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - QD2 LEU 123 14.16 +/- 0.84 0.007% * 0.0444% (0.45 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QD2 LEU 123 16.25 +/- 1.00 0.003% * 0.0914% (0.92 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD2 LEU 123 16.47 +/- 0.46 0.002% * 0.0888% (0.90 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - QD2 LEU 123 15.63 +/- 0.75 0.003% * 0.0561% (0.57 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QD2 LEU 123 16.53 +/- 0.75 0.002% * 0.0641% (0.65 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QD2 LEU 123 18.63 +/- 0.84 0.001% * 0.0988% (1.00 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QD2 LEU 123 20.64 +/- 0.94 0.001% * 0.0793% (0.80 1.00 0.02 0.02) = 0.000% HB VAL 83 - QD2 LEU 123 22.85 +/- 0.84 0.000% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 1608 (1.63, 0.82, 23.66 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.46, residual support = 195.3: * O T HB3 LEU 123 - QD2 LEU 123 2.58 +/- 0.46 99.985% * 99.6484% (1.00 10.00 4.46 195.28) = 100.000% kept QB ALA 57 - QD2 LEU 123 12.93 +/- 0.61 0.009% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - QD2 LEU 123 16.66 +/- 1.91 0.002% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - QD2 LEU 123 17.48 +/- 0.49 0.001% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QD2 LEU 123 16.37 +/- 1.15 0.002% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - QD2 LEU 123 20.49 +/- 1.05 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 1609 (1.85, 0.82, 23.66 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 4.44, residual support = 195.3: * O T HG LEU 123 - QD2 LEU 123 2.13 +/- 0.01 91.505% * 98.6685% (0.69 10.00 4.44 195.28) = 99.997% kept QB LYS+ 66 - QD2 LEU 123 3.82 +/- 0.95 7.881% * 0.0222% (0.15 1.00 0.02 0.02) = 0.002% HG3 PRO 68 - QD2 LEU 123 7.17 +/- 1.91 0.603% * 0.1326% (0.92 1.00 0.02 0.02) = 0.001% HB3 ASP- 105 - QD2 LEU 123 10.59 +/- 0.46 0.006% * 0.1200% (0.84 1.00 0.02 0.02) = 0.000% T HB ILE 56 - QD2 LEU 123 15.36 +/- 0.87 0.001% * 0.2516% (0.18 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - QD2 LEU 123 13.62 +/- 0.41 0.001% * 0.0756% (0.53 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QD2 LEU 123 16.13 +/- 0.72 0.000% * 0.1043% (0.73 1.00 0.02 0.02) = 0.000% HB ILE 103 - QD2 LEU 123 16.80 +/- 0.44 0.000% * 0.1288% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 41 - QD2 LEU 123 14.73 +/- 0.74 0.001% * 0.0399% (0.28 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD2 LEU 123 16.59 +/- 0.49 0.000% * 0.0591% (0.41 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD2 LEU 123 19.73 +/- 1.01 0.000% * 0.1246% (0.87 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QD2 LEU 123 19.52 +/- 1.56 0.000% * 0.0987% (0.69 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD2 LEU 123 25.04 +/- 0.70 0.000% * 0.0813% (0.57 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD2 LEU 123 26.27 +/- 0.54 0.000% * 0.0929% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 1610 (0.86, 0.82, 23.66 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.92, residual support = 195.3: * O T QD1 LEU 123 - QD2 LEU 123 2.10 +/- 0.05 99.730% * 99.6081% (1.00 10.00 4.92 195.28) = 100.000% kept QG1 VAL 70 - QD2 LEU 123 6.32 +/- 0.86 0.213% * 0.0919% (0.92 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - QD2 LEU 123 8.19 +/- 1.01 0.047% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - QD2 LEU 123 11.04 +/- 0.45 0.005% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD2 LEU 123 12.54 +/- 0.95 0.003% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - QD2 LEU 123 12.45 +/- 0.73 0.003% * 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 1611 (0.82, 0.82, 23.66 ppm): 1 diagonal assignment: * QD2 LEU 123 - QD2 LEU 123 (1.00) kept Peak 1612 (4.11, 4.11, 54.16 ppm): 2 diagonal assignments: * HA ALA 124 - HA ALA 124 (1.00) kept HA ALA 34 - HA ALA 34 (0.04) kept Peak 1614 (1.35, 4.11, 54.16 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 1.0, residual support = 9.27: * O T QB ALA 124 - HA ALA 124 2.13 +/- 0.01 99.797% * 95.0497% (1.00 10.00 1.00 9.27) = 100.000% kept T HB2 LEU 31 - HA ALA 34 8.07 +/- 0.23 0.035% * 0.1424% (0.07 10.00 0.02 3.57) = 0.000% HG2 LYS+ 38 - HA ALA 34 6.68 +/- 0.33 0.111% * 0.0049% (0.03 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA ALA 124 11.23 +/- 1.23 0.006% * 0.0587% (0.31 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA ALA 34 9.47 +/- 0.68 0.014% * 0.0216% (0.11 1.00 0.02 0.02) = 0.000% T QB ALA 124 - HA ALA 34 14.38 +/- 1.22 0.001% * 0.2201% (0.12 10.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA ALA 124 14.24 +/- 0.82 0.001% * 0.1705% (0.90 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA ALA 34 8.89 +/- 0.69 0.022% * 0.0068% (0.04 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA ALA 124 16.43 +/- 0.93 0.001% * 0.1863% (0.98 1.00 0.02 0.02) = 0.000% T HB2 LEU 31 - HA ALA 124 22.75 +/- 1.24 0.000% * 1.2298% (0.65 10.00 0.02 0.02) = 0.000% T QB ALA 84 - HA ALA 124 25.81 +/- 0.66 0.000% * 1.7548% (0.92 10.00 0.02 0.02) = 0.000% T QB ALA 84 - HA ALA 34 18.64 +/- 0.32 0.000% * 0.2032% (0.11 10.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA ALA 124 19.87 +/- 0.85 0.000% * 0.1835% (0.97 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ALA 124 16.85 +/- 0.81 0.000% * 0.0648% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA ALA 34 10.69 +/- 0.53 0.007% * 0.0039% (0.02 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA ALA 34 14.85 +/- 0.98 0.001% * 0.0197% (0.10 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA ALA 34 15.40 +/- 0.39 0.001% * 0.0212% (0.11 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA ALA 124 17.61 +/- 1.85 0.000% * 0.0376% (0.20 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA ALA 124 17.99 +/- 1.47 0.000% * 0.0423% (0.22 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA ALA 124 23.19 +/- 0.59 0.000% * 0.1705% (0.90 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ALA 124 22.71 +/- 1.12 0.000% * 0.1076% (0.57 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA ALA 34 14.31 +/- 1.73 0.001% * 0.0044% (0.02 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ALA 124 21.34 +/- 0.93 0.000% * 0.0474% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA ALA 34 18.34 +/- 0.33 0.000% * 0.0176% (0.09 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ALA 34 16.42 +/- 0.64 0.000% * 0.0075% (0.04 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA ALA 124 21.76 +/- 0.97 0.000% * 0.0333% (0.18 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA ALA 124 29.19 +/- 0.86 0.000% * 0.1522% (0.80 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA ALA 34 21.74 +/- 0.65 0.000% * 0.0197% (0.10 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ALA 34 26.43 +/- 0.45 0.000% * 0.0125% (0.07 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ALA 34 27.18 +/- 0.52 0.000% * 0.0055% (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 1629 (1.35, 1.35, 61.60 ppm): 1 diagonal assignment: * QB ALA 124 - QB ALA 124 (1.00) kept Peak 1630 (4.11, 1.35, 61.60 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 1.0, residual support = 9.27: * O T HA ALA 124 - QB ALA 124 2.13 +/- 0.01 99.996% * 97.7043% (1.00 10.00 1.00 9.27) = 100.000% kept T HA ALA 34 - QB ALA 124 14.38 +/- 1.22 0.001% * 0.6666% (0.34 10.00 0.02 0.02) = 0.000% HA LEU 115 - QB ALA 124 13.51 +/- 0.48 0.002% * 0.0951% (0.49 1.00 0.02 0.02) = 0.000% T HA ASN 28 - QB ALA 124 21.39 +/- 1.02 0.000% * 1.0281% (0.53 10.00 0.02 0.02) = 0.000% HA GLU- 36 - QB ALA 124 18.27 +/- 1.24 0.000% * 0.1264% (0.65 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QB ALA 124 15.44 +/- 0.84 0.001% * 0.0387% (0.20 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - QB ALA 124 22.50 +/- 0.92 0.000% * 0.1915% (0.98 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QB ALA 124 27.98 +/- 0.72 0.000% * 0.1493% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 1633 (1.63, 1.68, 43.16 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.48, residual support = 195.3: * O T HB3 LEU 123 - HB2 LEU 123 1.75 +/- 0.00 100.000% * 97.4949% (1.00 10.00 5.48 195.28) = 100.000% kept T QD LYS+ 33 - HB2 LEU 123 19.97 +/- 1.94 0.000% * 0.9749% (1.00 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HB2 LEU 123 19.60 +/- 0.94 0.000% * 0.8744% (0.90 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HB2 LEU 123 19.59 +/- 1.47 0.000% * 0.5520% (0.57 10.00 0.02 0.02) = 0.000% QB ALA 57 - HB2 LEU 123 15.98 +/- 0.80 0.000% * 0.0846% (0.87 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HB2 LEU 123 24.91 +/- 1.19 0.000% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1634 (1.63, 1.63, 43.16 ppm): 1 diagonal assignment: * HB3 LEU 123 - HB3 LEU 123 (1.00) kept Peak 1635 (1.68, 1.63, 43.16 ppm): 12 chemical-shift based assignments, quality = 0.991, support = 5.48, residual support = 195.3: O T HB2 LEU 123 - HB3 LEU 123 1.75 +/- 0.00 99.963% * 96.4170% (0.99 10.00 5.48 195.28) = 100.000% kept HB2 LYS+ 121 - HB3 LEU 123 7.03 +/- 0.89 0.033% * 0.0365% (0.38 1.00 0.02 2.58) = 0.000% T QD LYS+ 65 - HB3 LEU 123 13.08 +/- 1.20 0.001% * 0.3999% (0.41 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HB3 LEU 123 17.52 +/- 1.27 0.000% * 0.9388% (0.97 10.00 0.02 0.02) = 0.000% QD LYS+ 99 - HB3 LEU 123 10.31 +/- 0.79 0.003% * 0.0332% (0.34 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HB3 LEU 123 18.54 +/- 0.89 0.000% * 0.8125% (0.84 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HB3 LEU 123 18.07 +/- 0.67 0.000% * 0.6293% (0.65 10.00 0.02 0.02) = 0.000% QD LYS+ 106 - HB3 LEU 123 15.06 +/- 0.76 0.000% * 0.0365% (0.38 1.00 0.02 0.02) = 0.000% T HB VAL 83 - HB3 LEU 123 26.46 +/- 1.16 0.000% * 0.4735% (0.49 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HB3 LEU 123 19.38 +/- 1.17 0.000% * 0.0551% (0.57 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HB3 LEU 123 21.74 +/- 1.21 0.000% * 0.0971% (1.00 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HB3 LEU 123 23.71 +/- 1.35 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 = 5.76, residual support = 195.3: * O T QD1 LEU 123 - HB3 LEU 123 2.62 +/- 0.45 99.560% * 99.6081% (1.00 10.00 5.76 195.28) = 100.000% kept QG1 VAL 70 - HB3 LEU 123 7.37 +/- 1.11 0.350% * 0.0919% (0.92 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HB3 LEU 123 9.70 +/- 1.25 0.059% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HB3 LEU 123 10.90 +/- 0.74 0.024% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HB3 LEU 123 14.69 +/- 1.10 0.005% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HB3 LEU 123 15.17 +/- 1.19 0.003% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.06 A, kept. Peak 1637 (0.82, 1.63, 43.16 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.46, residual support = 195.3: * O T QD2 LEU 123 - HB3 LEU 123 2.58 +/- 0.46 99.814% * 99.9316% (1.00 10.00 4.46 195.28) = 100.000% kept HG3 LYS+ 121 - HB3 LEU 123 8.83 +/- 0.82 0.151% * 0.0486% (0.49 1.00 0.02 2.58) = 0.000% HB3 LEU 104 - HB3 LEU 123 10.90 +/- 0.74 0.035% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.06 A, kept. Peak 1638 (1.85, 1.63, 43.16 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 5.15, residual support = 195.3: * O T HG LEU 123 - HB3 LEU 123 2.76 +/- 0.15 96.102% * 95.7694% (0.69 10.00 5.15 195.28) = 99.996% kept T HG3 PRO 68 - HB3 LEU 123 9.83 +/- 2.43 0.206% * 1.2870% (0.92 10.00 0.02 0.02) = 0.003% QB LYS+ 66 - HB3 LEU 123 6.10 +/- 1.26 3.640% * 0.0215% (0.15 1.00 0.02 0.02) = 0.001% HB3 ASP- 105 - HB3 LEU 123 10.46 +/- 0.82 0.039% * 0.1165% (0.84 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HB3 LEU 123 19.14 +/- 0.95 0.001% * 1.0124% (0.73 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - HB3 LEU 123 14.59 +/- 0.81 0.005% * 0.0734% (0.53 1.00 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HB3 LEU 123 23.94 +/- 1.68 0.000% * 1.2094% (0.87 10.00 0.02 0.02) = 0.000% HB ILE 103 - HB3 LEU 123 17.94 +/- 0.75 0.001% * 0.1250% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 41 - HB3 LEU 123 16.35 +/- 1.02 0.002% * 0.0388% (0.28 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HB3 LEU 123 17.91 +/- 0.86 0.001% * 0.0573% (0.41 1.00 0.02 0.02) = 0.000% HB ILE 56 - HB3 LEU 123 17.96 +/- 1.48 0.001% * 0.0244% (0.18 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HB3 LEU 123 22.82 +/- 1.89 0.000% * 0.0958% (0.69 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB3 LEU 123 29.27 +/- 0.97 0.000% * 0.0789% (0.57 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB3 LEU 123 30.37 +/- 1.26 0.000% * 0.0902% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.91 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 = 5.62, residual support = 195.3: * O T HA LEU 123 - HB3 LEU 123 2.72 +/- 0.17 99.968% * 99.5102% (1.00 10.00 5.62 195.28) = 100.000% kept HA LYS+ 99 - HB3 LEU 123 13.92 +/- 0.68 0.007% * 0.0863% (0.87 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB3 LEU 123 13.26 +/- 0.89 0.009% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HB3 LEU 123 14.19 +/- 0.86 0.006% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB3 LEU 123 16.26 +/- 1.30 0.003% * 0.0975% (0.98 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB3 LEU 123 14.80 +/- 1.05 0.005% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB3 LEU 123 20.13 +/- 0.84 0.001% * 0.0960% (0.97 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB3 LEU 123 18.67 +/- 1.30 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HA SER 13 - HB3 LEU 123 23.80 +/- 1.78 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 1657 (1.50, 1.41, 29.95 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.63, residual support = 321.7: * O HD2 LYS+ 121 - HD3 LYS+ 121 1.75 +/- 0.00 99.017% * 98.3469% (1.00 5.63 321.68) = 99.999% kept O HB3 LYS+ 121 - HD3 LYS+ 121 3.84 +/- 0.23 0.959% * 0.1078% (0.31 0.02 321.68) = 0.001% HG LEU 104 - HD3 LYS+ 121 8.56 +/- 1.87 0.018% * 0.1078% (0.31 0.02 0.02) = 0.000% QD LYS+ 66 - HD3 LYS+ 121 12.43 +/- 1.00 0.001% * 0.2796% (0.80 0.02 0.02) = 0.000% HB3 LEU 40 - HD3 LYS+ 121 11.66 +/- 2.25 0.003% * 0.0612% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 111 - HD3 LYS+ 121 11.55 +/- 0.65 0.001% * 0.0777% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 65 - HD3 LYS+ 121 17.34 +/- 1.62 0.000% * 0.3461% (0.99 0.02 0.02) = 0.000% HB2 LYS+ 74 - HD3 LYS+ 121 18.93 +/- 2.43 0.000% * 0.2669% (0.76 0.02 0.02) = 0.000% QG2 THR 26 - HD3 LYS+ 121 21.27 +/- 2.11 0.000% * 0.3370% (0.97 0.02 0.02) = 0.000% HD3 LYS+ 74 - HD3 LYS+ 121 18.38 +/- 1.98 0.000% * 0.0691% (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 = 321.7: * O HG2 LYS+ 121 - HD3 LYS+ 121 2.77 +/- 0.32 99.349% * 99.1172% (1.00 6.28 321.68) = 99.999% kept QG2 VAL 107 - HD3 LYS+ 121 7.93 +/- 0.69 0.295% * 0.2913% (0.92 0.02 0.02) = 0.001% HG13 ILE 119 - HD3 LYS+ 121 8.50 +/- 1.23 0.292% * 0.0974% (0.31 0.02 0.37) = 0.000% HG13 ILE 103 - HD3 LYS+ 121 11.20 +/- 1.82 0.060% * 0.1536% (0.49 0.02 0.02) = 0.000% QB ALA 20 - HD3 LYS+ 121 19.61 +/- 1.97 0.001% * 0.2527% (0.80 0.02 0.02) = 0.000% HB3 LEU 31 - HD3 LYS+ 121 18.51 +/- 2.29 0.002% * 0.0878% (0.28 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.03 A, kept. Peak 1660 (0.80, 1.41, 29.95 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 321.7: * O T HG3 LYS+ 121 - HD3 LYS+ 121 2.52 +/- 0.28 99.907% * 98.9917% (1.00 10.00 5.98 321.68) = 100.000% kept T QD1 ILE 56 - HD3 LYS+ 121 10.24 +/- 0.75 0.024% * 0.6004% (0.61 10.00 0.02 0.02) = 0.000% QD2 LEU 123 - HD3 LYS+ 121 9.07 +/- 0.43 0.065% * 0.0482% (0.49 1.00 0.02 2.58) = 0.000% T QD2 LEU 73 - HD3 LYS+ 121 14.52 +/- 1.92 0.003% * 0.3377% (0.34 10.00 0.02 0.02) = 0.000% HG LEU 31 - HD3 LYS+ 121 19.25 +/- 2.33 0.001% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 4.05 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 = 7.16, residual support = 321.7: * O HB2 LYS+ 121 - HD3 LYS+ 121 2.96 +/- 0.29 99.620% * 97.8811% (1.00 1.00 7.16 321.68) = 100.000% kept HB2 LEU 123 - HD3 LYS+ 121 8.52 +/- 1.04 0.338% * 0.0844% (0.31 1.00 0.02 2.58) = 0.000% T HD3 LYS+ 111 - HD3 LYS+ 121 14.02 +/- 0.99 0.012% * 0.7606% (0.28 10.00 0.02 0.02) = 0.000% QD LYS+ 102 - HD3 LYS+ 121 13.27 +/- 1.85 0.014% * 0.1439% (0.53 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - HD3 LYS+ 121 16.85 +/- 1.43 0.003% * 0.2729% (1.00 1.00 0.02 0.02) = 0.000% QB ALA 57 - HD3 LYS+ 121 15.41 +/- 0.95 0.005% * 0.0844% (0.31 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HD3 LYS+ 121 18.67 +/- 1.75 0.002% * 0.2453% (0.90 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HD3 LYS+ 121 17.65 +/- 2.33 0.003% * 0.1659% (0.61 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HD3 LYS+ 121 17.85 +/- 1.11 0.002% * 0.0933% (0.34 1.00 0.02 0.02) = 0.000% HB VAL 83 - HD3 LYS+ 121 22.20 +/- 2.01 0.001% * 0.2681% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.01 A, kept. Peak 1662 (2.75, 1.41, 29.95 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 6.04, residual support = 321.7: * O QE LYS+ 121 - HD3 LYS+ 121 2.38 +/- 0.14 98.451% * 99.3011% (1.00 6.04 321.68) = 99.996% kept HB3 HIS 122 - HD3 LYS+ 121 6.54 +/- 1.92 1.549% * 0.2747% (0.84 0.02 55.00) = 0.004% HG2 GLN 30 - HD3 LYS+ 121 22.67 +/- 2.42 0.000% * 0.2259% (0.69 0.02 0.02) = 0.000% HB3 ASN 28 - HD3 LYS+ 121 23.38 +/- 2.34 0.000% * 0.1475% (0.45 0.02 0.02) = 0.000% HB3 ASP- 78 - HD3 LYS+ 121 27.48 +/- 1.83 0.000% * 0.0508% (0.15 0.02 0.02) = 0.000% Distance limit 3.71 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 = 6.72, residual support = 321.5: * T HA LYS+ 121 - HD3 LYS+ 121 4.17 +/- 0.79 63.530% * 99.1042% (1.00 10.00 6.73 321.68) = 99.953% kept QB SER 117 - HD3 LYS+ 121 5.08 +/- 1.72 32.466% * 0.0828% (0.84 1.00 0.02 0.02) = 0.043% HA ALA 120 - HD3 LYS+ 121 7.10 +/- 0.52 3.478% * 0.0757% (0.76 1.00 0.02 1.20) = 0.004% T HA LYS+ 65 - HD3 LYS+ 121 17.00 +/- 1.66 0.045% * 0.3381% (0.34 10.00 0.02 0.02) = 0.000% HA PHE 60 - HD3 LYS+ 121 12.41 +/- 1.68 0.365% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HB THR 94 - HD3 LYS+ 121 15.15 +/- 1.54 0.087% * 0.0982% (0.99 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HD3 LYS+ 121 20.19 +/- 2.23 0.017% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% QB SER 48 - HD3 LYS+ 121 24.29 +/- 1.47 0.004% * 0.0937% (0.95 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HD3 LYS+ 121 23.94 +/- 0.96 0.004% * 0.0982% (0.99 1.00 0.02 0.02) = 0.000% QB SER 85 - HD3 LYS+ 121 23.58 +/- 1.57 0.005% * 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 = 7.69, residual support = 321.7: * O T HG2 LYS+ 121 - HB3 LYS+ 121 2.70 +/- 0.09 99.737% * 99.7211% (0.84 10.00 7.69 321.68) = 100.000% kept QG2 VAL 107 - HB3 LYS+ 121 8.50 +/- 0.22 0.106% * 0.0921% (0.77 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HB3 LYS+ 121 8.36 +/- 0.53 0.130% * 0.0308% (0.26 1.00 0.02 0.37) = 0.000% HG13 ILE 103 - HB3 LYS+ 121 11.03 +/- 1.07 0.025% * 0.0485% (0.41 1.00 0.02 0.02) = 0.000% QB ALA 20 - HB3 LYS+ 121 19.55 +/- 0.86 0.001% * 0.0799% (0.67 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HB3 LYS+ 121 18.04 +/- 1.44 0.001% * 0.0277% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 1668 (0.80, 1.52, 32.89 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 7.02, residual support = 321.7: * O T HG3 LYS+ 121 - HB3 LYS+ 121 2.32 +/- 0.05 99.937% * 99.5295% (0.84 10.00 7.02 321.68) = 100.000% kept QD2 LEU 123 - HB3 LYS+ 121 8.29 +/- 0.27 0.049% * 0.0484% (0.41 1.00 0.02 2.58) = 0.000% T QD2 LEU 73 - HB3 LYS+ 121 14.22 +/- 1.50 0.003% * 0.3395% (0.28 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - HB3 LYS+ 121 10.80 +/- 0.39 0.010% * 0.0604% (0.51 1.00 0.02 0.02) = 0.000% HG LEU 31 - HB3 LYS+ 121 18.91 +/- 1.64 0.000% * 0.0222% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 3.94 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 = 8.76, residual support = 321.7: * O T HB2 LYS+ 121 - HB3 LYS+ 121 1.75 +/- 0.00 99.977% * 97.1314% (0.84 10.00 8.76 321.68) = 100.000% kept HB2 LEU 123 - HB3 LYS+ 121 7.44 +/- 0.84 0.021% * 0.0300% (0.26 1.00 0.02 2.58) = 0.000% T QD LYS+ 102 - HB3 LYS+ 121 12.71 +/- 1.16 0.001% * 0.5110% (0.44 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HB3 LYS+ 121 16.46 +/- 0.59 0.000% * 0.9692% (0.83 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HB3 LYS+ 121 17.65 +/- 1.05 0.000% * 0.8711% (0.75 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HB3 LYS+ 121 15.08 +/- 0.68 0.000% * 0.2701% (0.23 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HB3 LYS+ 121 17.80 +/- 1.23 0.000% * 0.0589% (0.51 1.00 0.02 0.02) = 0.000% QB ALA 57 - HB3 LYS+ 121 15.70 +/- 0.40 0.000% * 0.0300% (0.26 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HB3 LYS+ 121 18.58 +/- 0.46 0.000% * 0.0331% (0.28 1.00 0.02 0.02) = 0.000% HB VAL 83 - HB3 LYS+ 121 22.37 +/- 1.30 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 = 0.811, support = 6.71, residual support = 274.9: * QE LYS+ 121 - HB3 LYS+ 121 4.28 +/- 0.28 74.939% * 60.3030% (0.84 1.00 7.00 321.68) = 82.445% kept HB3 HIS 122 - HB3 LYS+ 121 5.47 +/- 1.13 25.053% * 38.4092% (0.70 1.00 5.34 55.00) = 17.555% kept T HG2 GLN 30 - HB3 LYS+ 121 22.27 +/- 1.47 0.004% * 1.1839% (0.57 10.00 0.02 0.02) = 0.000% HB3 ASN 28 - HB3 LYS+ 121 23.06 +/- 1.27 0.003% * 0.0773% (0.37 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HB3 LYS+ 121 27.89 +/- 1.02 0.001% * 0.0266% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.04 A, kept. Peak 1671 (3.94, 1.52, 32.89 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 8.22, residual support = 321.7: * O T HA LYS+ 121 - HB3 LYS+ 121 2.56 +/- 0.28 98.547% * 99.1042% (0.84 10.00 8.22 321.68) = 99.999% kept QB SER 117 - HB3 LYS+ 121 5.86 +/- 0.87 0.907% * 0.0828% (0.70 1.00 0.02 0.02) = 0.001% HA ALA 120 - HB3 LYS+ 121 6.26 +/- 0.08 0.528% * 0.0757% (0.64 1.00 0.02 1.20) = 0.000% T HA LYS+ 65 - HB3 LYS+ 121 16.50 +/- 0.99 0.002% * 0.3381% (0.28 10.00 0.02 0.02) = 0.000% HA PHE 60 - HB3 LYS+ 121 12.42 +/- 1.03 0.012% * 0.0276% (0.23 1.00 0.02 0.02) = 0.000% HB THR 94 - HB3 LYS+ 121 15.70 +/- 0.65 0.002% * 0.0982% (0.83 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB3 LYS+ 121 19.46 +/- 1.97 0.001% * 0.0407% (0.34 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HB3 LYS+ 121 24.72 +/- 0.56 0.000% * 0.0982% (0.83 1.00 0.02 0.02) = 0.000% QB SER 48 - HB3 LYS+ 121 24.77 +/- 0.76 0.000% * 0.0937% (0.79 1.00 0.02 0.02) = 0.000% QB SER 85 - HB3 LYS+ 121 23.89 +/- 0.89 0.000% * 0.0407% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 1672 (1.52, 1.66, 32.89 ppm): 9 chemical-shift based assignments, quality = 0.807, support = 8.7, residual support = 321.7: * O T HB3 LYS+ 121 - HB2 LYS+ 121 1.75 +/- 0.00 81.138% * 55.3563% (0.84 10.00 8.76 321.68) = 84.749% kept O T HD2 LYS+ 121 - HB2 LYS+ 121 2.26 +/- 0.16 18.853% * 42.8727% (0.65 10.00 8.35 321.68) = 15.251% kept T QD LYS+ 66 - HB2 LYS+ 121 11.09 +/- 0.68 0.001% * 0.6396% (0.97 10.00 0.02 0.02) = 0.000% HG LEU 104 - HB2 LYS+ 121 8.61 +/- 0.57 0.006% * 0.0554% (0.84 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HB2 LYS+ 121 15.90 +/- 0.98 0.000% * 0.3752% (0.57 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB2 LYS+ 121 11.57 +/- 0.30 0.001% * 0.0481% (0.73 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HB2 LYS+ 121 17.70 +/- 0.93 0.000% * 0.4552% (0.69 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - HB2 LYS+ 121 18.17 +/- 0.94 0.000% * 0.1653% (0.25 10.00 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LYS+ 121 20.81 +/- 0.61 0.000% * 0.0323% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1674 (1.52, 3.94, 58.66 ppm): 18 chemical-shift based assignments, quality = 0.785, support = 8.07, residual support = 317.2: * O T HB3 LYS+ 121 - HA LYS+ 121 2.56 +/- 0.28 49.054% * 54.0873% (0.84 10.00 8.22 321.68) = 82.217% kept T HD2 LYS+ 121 - HA LYS+ 121 3.63 +/- 0.51 11.560% * 41.8899% (0.65 10.00 7.76 321.68) = 15.005% kept O T HG2 LYS+ 65 - HA LYS+ 65 2.77 +/- 0.57 38.944% * 2.3010% (0.04 10.00 5.27 159.85) = 2.777% kept T QD LYS+ 66 - HA LYS+ 65 5.79 +/- 0.40 0.389% * 0.0392% (0.06 10.00 0.02 26.70) = 0.000% T QD LYS+ 66 - HA LYS+ 121 11.36 +/- 0.62 0.007% * 0.6249% (0.97 10.00 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 121 8.92 +/- 0.68 0.034% * 0.0541% (0.84 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HA LYS+ 121 17.23 +/- 1.02 0.001% * 0.3666% (0.57 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 121 20.28 +/- 0.86 0.000% * 0.4448% (0.69 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 121 14.09 +/- 0.31 0.002% * 0.0470% (0.73 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 65 13.59 +/- 0.88 0.003% * 0.0279% (0.04 10.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - HA LYS+ 65 16.50 +/- 0.99 0.001% * 0.0339% (0.05 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HA LYS+ 65 15.79 +/- 1.60 0.001% * 0.0263% (0.04 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 65 12.62 +/- 0.84 0.004% * 0.0010% (0.02 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 121 22.38 +/- 0.60 0.000% * 0.0315% (0.49 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 121 20.53 +/- 0.89 0.000% * 0.0161% (0.25 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 65 16.33 +/- 0.59 0.001% * 0.0020% (0.03 1.00 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 65 18.41 +/- 0.81 0.000% * 0.0034% (0.05 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 65 20.31 +/- 0.58 0.000% * 0.0030% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 1675 (1.41, 3.94, 58.66 ppm): 28 chemical-shift based assignments, quality = 0.959, support = 6.67, residual support = 315.0: * T HD3 LYS+ 121 - HA LYS+ 121 4.17 +/- 0.79 21.613% * 97.6597% (1.00 10.00 6.73 321.68) = 95.866% kept O T HG3 LYS+ 65 - HA LYS+ 65 2.96 +/- 0.64 75.035% * 1.2130% (0.01 10.00 5.27 159.85) = 4.134% kept QB ALA 61 - HA LYS+ 65 5.63 +/- 0.31 2.212% * 0.0019% (0.02 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 121 12.13 +/- 0.52 0.019% * 0.0847% (0.87 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HA LYS+ 65 6.77 +/- 0.98 0.954% * 0.0012% (0.01 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HA LYS+ 121 12.80 +/- 2.76 0.027% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA LYS+ 121 17.59 +/- 0.85 0.002% * 0.1933% (0.20 10.00 0.02 0.02) = 0.000% HB VAL 42 - HA LYS+ 121 12.71 +/- 0.83 0.015% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 110 - HA LYS+ 121 15.38 +/- 0.39 0.005% * 0.0514% (0.53 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 121 - HA LYS+ 65 17.00 +/- 1.66 0.004% * 0.0613% (0.06 10.00 0.02 0.02) = 0.000% QB ALA 61 - HA LYS+ 121 14.87 +/- 0.38 0.006% * 0.0301% (0.31 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HA LYS+ 121 21.66 +/- 1.47 0.001% * 0.2435% (0.25 10.00 0.02 0.02) = 0.000% HG12 ILE 19 - HA LYS+ 65 11.83 +/- 0.79 0.025% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 65 13.42 +/- 1.72 0.020% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 65 13.54 +/- 0.52 0.011% * 0.0061% (0.06 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 121 21.62 +/- 0.69 0.001% * 0.0974% (1.00 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HA LYS+ 65 17.24 +/- 1.18 0.003% * 0.0153% (0.02 10.00 0.02 0.02) = 0.000% HB VAL 42 - HA LYS+ 65 11.47 +/- 0.52 0.030% * 0.0012% (0.01 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HA LYS+ 121 22.23 +/- 0.65 0.001% * 0.0592% (0.61 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA LYS+ 121 25.59 +/- 0.68 0.000% * 0.0942% (0.97 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 121 24.54 +/- 1.73 0.000% * 0.0592% (0.61 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 65 16.94 +/- 0.68 0.003% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 121 20.12 +/- 0.67 0.001% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 110 - HA LYS+ 65 15.97 +/- 0.78 0.004% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% HG LEU 80 - HA LYS+ 121 25.66 +/- 1.08 0.000% * 0.0475% (0.49 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 65 13.93 +/- 0.68 0.009% * 0.0009% (0.01 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA LYS+ 65 21.96 +/- 0.59 0.001% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% HG LEU 80 - HA LYS+ 65 21.61 +/- 0.88 0.001% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.04 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 = 6.15, residual support = 231.8: * O T HB2 LEU 115 - HB3 LEU 115 1.75 +/- 0.00 99.794% * 98.6779% (1.00 10.00 6.15 231.84) = 100.000% kept QB GLU- 114 - HB3 LEU 115 5.39 +/- 0.49 0.146% * 0.0305% (0.31 1.00 0.02 16.09) = 0.000% T HB2 LEU 67 - HB3 LEU 40 7.88 +/- 1.92 0.033% * 0.0927% (0.09 10.00 0.02 0.02) = 0.000% HG3 PRO 58 - HB3 LEU 115 7.73 +/- 0.77 0.017% * 0.0985% (1.00 1.00 0.02 0.02) = 0.000% T HB2 LEU 67 - HB3 LEU 115 13.22 +/- 1.52 0.001% * 0.7902% (0.80 10.00 0.02 0.02) = 0.000% HB VAL 18 - HB3 LEU 115 13.17 +/- 1.42 0.001% * 0.0519% (0.53 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HB3 LEU 40 10.07 +/- 1.63 0.005% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HB3 LEU 115 12.70 +/- 0.82 0.001% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% T HB2 LEU 115 - HB3 LEU 40 16.41 +/- 1.12 0.000% * 0.1158% (0.12 10.00 0.02 0.02) = 0.000% HG2 PRO 68 - HB3 LEU 115 16.23 +/- 2.36 0.000% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HB ILE 19 - HB3 LEU 115 17.07 +/- 0.50 0.000% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HB ILE 19 - HB3 LEU 40 12.19 +/- 1.01 0.001% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% HB VAL 18 - HB3 LEU 40 13.19 +/- 1.35 0.001% * 0.0061% (0.06 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HB3 LEU 40 15.63 +/- 0.88 0.000% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HB3 LEU 40 20.09 +/- 1.09 0.000% * 0.0116% (0.12 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HB3 LEU 40 25.35 +/- 1.02 0.000% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1695 (1.46, 1.46, 42.01 ppm): 2 diagonal assignments: * HB3 LEU 115 - HB3 LEU 115 (1.00) kept HB3 LEU 40 - HB3 LEU 40 (0.04) kept Peak 1704 (2.43, 2.43, 41.54 ppm): 2 diagonal assignments: * QE LYS+ 112 - QE LYS+ 112 (0.70) kept HB3 ASP- 62 - HB3 ASP- 62 (0.07) kept Peak 1709 (1.37, 1.19, 32.81 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 7.18, residual support = 235.3: * O T HB2 LYS+ 112 - HB3 LYS+ 112 1.75 +/- 0.00 99.997% * 98.3538% (1.00 10.00 7.18 235.31) = 100.000% kept HB3 PRO 93 - HB3 LYS+ 112 11.08 +/- 0.92 0.002% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% T HB VAL 42 - HB3 LYS+ 112 18.26 +/- 0.72 0.000% * 0.9304% (0.95 10.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HB3 LYS+ 112 16.35 +/- 1.44 0.000% * 0.0930% (0.95 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HB3 LYS+ 112 16.62 +/- 0.42 0.000% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HB3 LYS+ 112 14.60 +/- 1.00 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB3 LYS+ 112 17.44 +/- 0.76 0.000% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HB3 LYS+ 112 22.11 +/- 0.78 0.000% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 84 - HB3 LYS+ 112 19.60 +/- 0.76 0.000% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB3 LYS+ 112 20.78 +/- 0.50 0.000% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% QB LEU 98 - HB3 LYS+ 112 20.11 +/- 0.45 0.000% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HB3 LYS+ 112 26.40 +/- 1.22 0.000% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HB3 LYS+ 112 28.60 +/- 0.80 0.000% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 12 - HB3 LYS+ 112 27.43 +/- 1.84 0.000% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 2.43 A violated in 0 structures by 0.00 A, kept. Peak 1710 (1.19, 1.19, 32.81 ppm): 1 diagonal assignment: * HB3 LYS+ 112 - HB3 LYS+ 112 (1.00) kept Peak 1716 (1.20, 1.11, 29.98 ppm): 6 chemical-shift based assignments, quality = 0.912, support = 4.24, residual support = 235.3: * O HD2 LYS+ 112 - HD3 LYS+ 112 1.75 +/- 0.00 82.840% * 53.3736% (0.95 4.16 235.31) = 84.860% kept O HB3 LYS+ 112 - HD3 LYS+ 112 2.42 +/- 0.45 17.151% * 45.9910% (0.72 4.69 235.31) = 15.140% kept HG3 LYS+ 111 - HD3 LYS+ 112 9.11 +/- 0.99 0.008% * 0.0963% (0.36 0.02 26.58) = 0.000% QG2 THR 94 - HD3 LYS+ 112 13.32 +/- 0.97 0.000% * 0.2055% (0.76 0.02 0.02) = 0.000% HB3 LEU 71 - HD3 LYS+ 112 22.77 +/- 1.25 0.000% * 0.2544% (0.94 0.02 0.02) = 0.000% HG12 ILE 89 - HD3 LYS+ 112 21.89 +/- 1.46 0.000% * 0.0792% (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 = 0.991, support = 6.68, residual support = 312.6: * O HB2 LYS+ 111 - HB3 LYS+ 111 1.75 +/- 0.00 87.633% * 92.5598% (1.00 6.74 315.41) = 99.119% kept QB GLU- 114 - HB3 LYS+ 111 2.91 +/- 0.75 12.366% * 5.8320% (0.57 0.75 2.08) = 0.881% HB ILE 119 - HB3 LYS+ 111 10.81 +/- 0.69 0.002% * 0.0612% (0.22 0.02 0.02) = 0.000% HB2 GLN 17 - HB3 LYS+ 111 22.48 +/- 1.13 0.000% * 0.2723% (0.99 0.02 0.02) = 0.000% HB3 PRO 68 - HB3 LYS+ 111 23.09 +/- 1.29 0.000% * 0.2383% (0.87 0.02 0.02) = 0.000% QB GLU- 15 - HB3 LYS+ 111 23.82 +/- 0.78 0.000% * 0.2723% (0.99 0.02 0.02) = 0.000% HB ILE 19 - HB3 LYS+ 111 21.94 +/- 0.42 0.000% * 0.1337% (0.49 0.02 0.02) = 0.000% HG2 PRO 68 - HB3 LYS+ 111 22.19 +/- 2.20 0.000% * 0.1129% (0.41 0.02 0.02) = 0.000% HG3 GLN 30 - HB3 LYS+ 111 25.38 +/- 0.78 0.000% * 0.1337% (0.49 0.02 0.02) = 0.000% HB2 GLN 30 - HB3 LYS+ 111 23.52 +/- 0.61 0.000% * 0.0612% (0.22 0.02 0.02) = 0.000% HB3 GLU- 25 - HB3 LYS+ 111 30.20 +/- 0.41 0.000% * 0.2464% (0.90 0.02 0.02) = 0.000% HB3 GLU- 100 - HB3 LYS+ 111 25.63 +/- 0.34 0.000% * 0.0764% (0.28 0.02 0.02) = 0.000% Distance limit 2.45 A violated in 0 structures by 0.00 A, kept. Peak 1725 (1.53, 1.53, 33.52 ppm): 1 diagonal assignment: * HB3 LYS+ 111 - HB3 LYS+ 111 (1.00) kept Peak 1743 (1.09, 1.09, 63.87 ppm): 1 diagonal assignment: * QG1 VAL 107 - QG1 VAL 107 (1.00) kept Peak 1745 (1.15, 1.15, 62.58 ppm): 1 diagonal assignment: * QG2 VAL 107 - QG2 VAL 107 (1.00) kept Peak 1747 (1.09, 4.48, 62.32 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.63, residual support = 55.1: * O T QG1 VAL 107 - HA VAL 107 2.26 +/- 0.13 99.961% * 99.7711% (1.00 10.00 3.63 55.05) = 100.000% kept HD3 LYS+ 112 - HA VAL 107 11.55 +/- 0.81 0.007% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HA VAL 107 9.93 +/- 1.04 0.017% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 63 - HA VAL 107 10.06 +/- 0.63 0.015% * 0.0154% (0.15 1.00 0.02 0.15) = 0.000% QG1 VAL 24 - HA VAL 107 18.85 +/- 1.03 0.000% * 0.0833% (0.84 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HA VAL 107 18.21 +/- 0.59 0.000% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HA VAL 107 18.02 +/- 0.60 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 1748 (1.15, 4.48, 62.32 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.63, residual support = 55.1: * O T QG2 VAL 107 - HA VAL 107 2.57 +/- 0.09 99.906% * 99.7501% (1.00 10.00 3.63 55.05) = 100.000% kept HG2 LYS+ 121 - HA VAL 107 10.24 +/- 0.30 0.027% * 0.0921% (0.92 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HA VAL 107 10.38 +/- 0.48 0.024% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HA VAL 107 9.93 +/- 1.04 0.041% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 20 - HA VAL 107 17.05 +/- 0.49 0.001% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HA VAL 107 18.02 +/- 0.60 0.001% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 1750 (1.86, 4.80, 54.18 ppm): 14 chemical-shift based assignments, quality = 0.998, support = 3.12, residual support = 40.6: * O T HB3 ASP- 105 - HA ASP- 105 2.97 +/- 0.05 91.296% * 83.7360% (1.00 10.00 3.10 40.93) = 98.476% kept QB LYS+ 106 - HA ASP- 105 4.55 +/- 0.25 7.565% * 15.6308% (0.87 1.00 4.30 19.58) = 1.523% kept HB ILE 103 - HA ASP- 105 6.60 +/- 0.27 0.791% * 0.0830% (0.99 1.00 0.02 3.72) = 0.001% HG12 ILE 103 - HA ASP- 105 7.65 +/- 0.26 0.321% * 0.0129% (0.15 1.00 0.02 3.72) = 0.000% HG LEU 123 - HA ASP- 105 13.57 +/- 0.89 0.011% * 0.0286% (0.34 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA ASP- 105 18.29 +/- 2.82 0.003% * 0.0821% (0.98 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA ASP- 105 15.39 +/- 0.57 0.005% * 0.0375% (0.45 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA ASP- 105 18.22 +/- 0.54 0.002% * 0.0821% (0.98 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA ASP- 105 21.40 +/- 0.78 0.001% * 0.0792% (0.95 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA ASP- 105 17.75 +/- 0.43 0.002% * 0.0258% (0.31 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HA ASP- 105 18.50 +/- 1.06 0.002% * 0.0286% (0.34 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA ASP- 105 22.18 +/- 0.64 0.001% * 0.0751% (0.90 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA ASP- 105 23.10 +/- 0.67 0.000% * 0.0836% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA ASP- 105 18.86 +/- 0.61 0.001% * 0.0147% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 1751 (2.23, 1.86, 47.73 ppm): 9 chemical-shift based assignments, quality = 0.946, support = 3.11, residual support = 40.9: * O T HB2 ASP- 105 - HB3 ASP- 105 1.75 +/- 0.00 99.985% * 99.5527% (0.95 10.00 3.11 40.93) = 100.000% kept HB2 MET 96 - HB3 ASP- 105 8.90 +/- 0.50 0.006% * 0.0638% (0.61 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 ASP- 105 8.86 +/- 0.73 0.007% * 0.0184% (0.18 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HB3 ASP- 105 13.77 +/- 0.49 0.000% * 0.1032% (0.98 1.00 0.02 0.02) = 0.000% HB VAL 70 - HB3 ASP- 105 11.37 +/- 0.69 0.001% * 0.0234% (0.22 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB3 ASP- 105 18.63 +/- 0.52 0.000% * 0.0638% (0.61 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 ASP- 105 22.35 +/- 0.65 0.000% * 0.1050% (1.00 1.00 0.02 0.02) = 0.000% QG GLN 17 - HB3 ASP- 105 18.43 +/- 0.68 0.000% * 0.0184% (0.18 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB3 ASP- 105 23.17 +/- 0.64 0.000% * 0.0512% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.44 A violated in 0 structures by 0.00 A, kept. Peak 1752 (1.86, 1.86, 47.73 ppm): 1 diagonal assignment: * HB3 ASP- 105 - HB3 ASP- 105 (1.00) kept Peak 1761 (1.56, 1.37, 25.37 ppm): 20 chemical-shift based assignments, quality = 0.819, support = 4.88, residual support = 143.0: * O HG2 LYS+ 106 - HG3 LYS+ 106 1.75 +/- 0.00 49.999% * 63.4854% (1.00 1.00 4.68 135.72) = 64.725% kept O HG2 LYS+ 33 - HG3 LYS+ 33 1.75 +/- 0.00 49.999% * 34.5996% (0.49 1.00 5.25 156.28) = 35.275% kept T HB3 LYS+ 111 - HG3 LYS+ 106 11.29 +/- 0.43 0.001% * 0.4187% (0.15 10.00 0.02 0.02) = 0.000% HG2 LYS+ 106 - HG3 LYS+ 102 11.59 +/- 1.13 0.001% * 0.0494% (0.18 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HG3 LYS+ 65 12.75 +/- 1.38 0.000% * 0.0199% (0.07 1.00 0.02 0.02) = 0.000% QG LYS+ 81 - HG3 LYS+ 106 19.54 +/- 0.76 0.000% * 0.2689% (0.99 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - HG3 LYS+ 106 19.20 +/- 1.31 0.000% * 0.2074% (0.76 1.00 0.02 0.02) = 0.000% HG2 LYS+ 106 - HG3 LYS+ 33 19.60 +/- 1.21 0.000% * 0.1724% (0.64 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HG3 LYS+ 106 16.22 +/- 1.31 0.000% * 0.0475% (0.18 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - HG3 LYS+ 65 18.23 +/- 1.70 0.000% * 0.0870% (0.32 1.00 0.02 0.02) = 0.000% QG LYS+ 81 - HG3 LYS+ 33 20.29 +/- 1.42 0.000% * 0.1709% (0.63 1.00 0.02 0.02) = 0.000% HG2 LYS+ 106 - HG3 LYS+ 65 21.29 +/- 0.98 0.000% * 0.1139% (0.42 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - HG3 LYS+ 102 18.36 +/- 1.93 0.000% * 0.0378% (0.14 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HG3 LYS+ 33 17.52 +/- 0.97 0.000% * 0.0302% (0.11 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 111 - HG3 LYS+ 102 21.82 +/- 1.33 0.000% * 0.0763% (0.03 10.00 0.02 0.02) = 0.000% QG LYS+ 81 - HG3 LYS+ 65 23.35 +/- 1.13 0.000% * 0.1129% (0.42 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HG3 LYS+ 65 19.57 +/- 1.09 0.000% * 0.0176% (0.06 1.00 0.02 0.02) = 0.000% QG LYS+ 81 - HG3 LYS+ 102 24.96 +/- 0.89 0.000% * 0.0490% (0.18 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HG3 LYS+ 33 26.72 +/- 0.53 0.000% * 0.0266% (0.10 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HG3 LYS+ 102 23.95 +/- 1.17 0.000% * 0.0087% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1762 (1.37, 1.37, 25.37 ppm): 4 diagonal assignments: * HG3 LYS+ 106 - HG3 LYS+ 106 (1.00) kept HG3 LYS+ 33 - HG3 LYS+ 33 (0.51) kept HG3 LYS+ 65 - HG3 LYS+ 65 (0.36) kept HG3 LYS+ 102 - HG3 LYS+ 102 (0.17) kept Peak 1770 (1.82, 1.82, 28.60 ppm): 1 diagonal assignment: * HG12 ILE 103 - HG12 ILE 103 (0.64) kept Peak 1771 (1.82, 1.16, 28.60 ppm): 9 chemical-shift based assignments, quality = 0.801, support = 4.3, residual support = 138.4: * O T HG12 ILE 103 - HG13 ILE 103 1.75 +/- 0.00 99.923% * 99.2815% (0.80 10.00 4.30 138.42) = 100.000% kept HB VAL 41 - HG13 ILE 103 6.74 +/- 0.65 0.035% * 0.1145% (0.92 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HG13 ILE 103 6.48 +/- 0.32 0.041% * 0.0900% (0.73 1.00 0.02 22.60) = 0.000% HB2 LEU 71 - HG13 ILE 103 11.47 +/- 0.56 0.001% * 0.0702% (0.57 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG13 ILE 103 16.05 +/- 0.41 0.000% * 0.1237% (1.00 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG13 ILE 103 16.81 +/- 0.44 0.000% * 0.1145% (0.92 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG13 ILE 103 17.21 +/- 0.70 0.000% * 0.0652% (0.53 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HG13 ILE 103 18.65 +/- 0.43 0.000% * 0.0752% (0.61 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG13 ILE 103 20.07 +/- 1.12 0.000% * 0.0652% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 2.46 A violated in 0 structures by 0.00 A, kept. Peak 1773 (1.16, 1.16, 28.60 ppm): 1 diagonal assignment: * HG13 ILE 103 - HG13 ILE 103 (1.00) kept Peak 1786 (1.81, 1.81, 34.65 ppm): 2 diagonal assignments: * QB LYS+ 102 - QB LYS+ 102 (1.00) kept HB VAL 41 - HB VAL 41 (0.22) kept Peak 1825 (0.59, 0.59, 24.39 ppm): 1 diagonal assignment: * QD2 LEU 80 - QD2 LEU 80 (1.00) kept Peak 1828 (1.44, 1.44, 26.98 ppm): 4 diagonal assignments: * HG LEU 80 - HG LEU 80 (0.42) kept HG LEU 73 - HG LEU 73 (0.24) kept HG LEU 40 - HG LEU 40 (0.24) kept HG12 ILE 19 - HG12 ILE 19 (0.12) kept Peak 1835 (2.14, 2.14, 31.53 ppm): 2 diagonal assignments: * HB3 GLU- 79 - HB3 GLU- 79 (1.00) kept HB2 GLN 90 - HB2 GLN 90 (0.23) kept Peak 1858 (1.48, 1.41, 36.69 ppm): 10 chemical-shift based assignments, quality = 0.801, support = 5.53, residual support = 178.3: * O HB2 LYS+ 74 - HB3 LYS+ 74 1.75 +/- 0.00 99.987% * 98.1287% (0.80 5.53 178.27) = 100.000% kept QG2 THR 26 - HB3 LYS+ 74 8.12 +/- 0.54 0.011% * 0.2333% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB3 LYS+ 74 12.57 +/- 1.57 0.001% * 0.1988% (0.45 0.02 0.02) = 0.000% HB3 LEU 40 - HB3 LYS+ 74 16.10 +/- 1.18 0.000% * 0.3977% (0.90 0.02 0.02) = 0.000% HG LEU 115 - HB3 LYS+ 74 16.72 +/- 1.39 0.000% * 0.3046% (0.69 0.02 0.02) = 0.000% HG LEU 67 - HB3 LYS+ 74 15.37 +/- 1.49 0.000% * 0.1106% (0.25 0.02 0.02) = 0.000% HB3 LEU 115 - HB3 LYS+ 74 14.84 +/- 0.79 0.000% * 0.0777% (0.18 0.02 0.02) = 0.000% QB ALA 120 - HB3 LYS+ 74 18.59 +/- 0.56 0.000% * 0.3046% (0.69 0.02 0.02) = 0.000% HG LEU 40 - HB3 LYS+ 74 15.71 +/- 0.81 0.000% * 0.0777% (0.18 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB3 LYS+ 74 19.47 +/- 1.52 0.000% * 0.1664% (0.38 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1859 (1.41, 1.41, 36.69 ppm): 1 diagonal assignment: * HB3 LYS+ 74 - HB3 LYS+ 74 (1.00) kept Peak 1861 (1.53, 1.53, 30.09 ppm): 2 diagonal assignments: * HD3 LYS+ 74 - HD3 LYS+ 74 (1.00) kept HD2 LYS+ 121 - HD2 LYS+ 121 (0.03) kept Peak 1884 (1.22, -0.08, 26.04 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.16, residual support = 214.4: * O T HG12 ILE 89 - HG13 ILE 89 1.75 +/- 0.00 99.998% * 99.3078% (1.00 10.00 5.16 214.40) = 100.000% kept HG2 LYS+ 74 - HG13 ILE 89 11.34 +/- 1.03 0.002% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG13 ILE 89 16.22 +/- 0.98 0.000% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HG13 ILE 89 21.25 +/- 0.54 0.000% * 0.4083% (0.41 10.00 0.02 0.02) = 0.000% HG LEU 71 - HG13 ILE 89 17.58 +/- 1.21 0.000% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HG13 ILE 89 17.89 +/- 0.72 0.000% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HG13 ILE 89 18.65 +/- 0.79 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HG13 ILE 89 21.76 +/- 0.81 0.000% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 1885 (-0.08, -0.08, 26.04 ppm): 1 diagonal assignment: * HG13 ILE 89 - HG13 ILE 89 (1.00) kept Peak 1887 (0.09, 0.09, 50.60 ppm): 1 diagonal assignment: * QD1 ILE 89 - QD1 ILE 89 (1.00) kept Peak 1902 (1.44, 1.44, 27.31 ppm): 5 diagonal assignments: * HG LEU 73 - HG LEU 73 (1.00) kept HG LEU 40 - HG LEU 40 (0.13) kept HG12 ILE 19 - HG12 ILE 19 (0.11) kept HG LEU 80 - HG LEU 80 (0.05) kept HG LEU 115 - HG LEU 115 (0.00) kept Peak 1909 (1.24, 1.24, 27.63 ppm): 2 diagonal assignments: * HG LEU 71 - HG LEU 71 (1.00) kept HG13 ILE 19 - HG13 ILE 19 (0.13) kept Peak 1923 (1.64, 1.64, 57.72 ppm): 1 diagonal assignment: * QB ALA 57 - QB ALA 57 (1.00) kept Peak 1924 (4.26, 1.64, 57.72 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 2.81, residual support = 23.2: * O T HA ALA 57 - QB ALA 57 2.14 +/- 0.01 99.958% * 99.6237% (1.00 10.00 2.81 23.21) = 100.000% kept HA1 GLY 51 - QB ALA 57 8.81 +/- 0.56 0.022% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% HA ASP- 44 - QB ALA 57 9.65 +/- 1.02 0.015% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QB ALA 57 15.46 +/- 1.14 0.001% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HA SER 117 - QB ALA 57 14.25 +/- 0.37 0.001% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HB THR 77 - QB ALA 57 13.26 +/- 0.93 0.002% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HA THR 39 - QB ALA 57 19.75 +/- 0.73 0.000% * 0.0761% (0.76 1.00 0.02 0.02) = 0.000% HA ILE 103 - QB ALA 57 18.37 +/- 0.74 0.000% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HA SER 85 - QB ALA 57 18.90 +/- 0.85 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HA MET 11 - QB ALA 57 23.22 +/- 2.63 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 1926 (4.26, 4.26, 57.40 ppm): 1 diagonal assignment: * HA ALA 57 - HA ALA 57 (1.00) kept Peak 1933 (0.79, 0.79, 56.43 ppm): 1 diagonal assignment: * QD1 ILE 56 - QD1 ILE 56 (0.89) kept Peak 1940 (4.27, 4.27, 48.66 ppm): 1 diagonal assignment: * HA1 GLY 51 - HA1 GLY 51 (1.00) kept Peak 1941 (4.27, 3.94, 48.66 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 2.81, residual support = 9.66: * O T HA1 GLY 51 - HA2 GLY 51 1.75 +/- 0.00 99.997% * 97.5263% (1.00 10.00 2.81 9.66) = 100.000% kept HA ALA 57 - HA2 GLY 51 10.59 +/- 0.42 0.002% * 0.0846% (0.87 1.00 0.02 0.02) = 0.000% HB THR 77 - HA2 GLY 51 13.83 +/- 0.53 0.000% * 0.0475% (0.49 1.00 0.02 0.02) = 0.000% T HA SER 85 - HA2 GLY 51 20.82 +/- 0.82 0.000% * 0.4747% (0.49 10.00 0.02 0.02) = 0.000% HA GLU- 79 - HA2 GLY 51 17.73 +/- 0.73 0.000% * 0.0923% (0.95 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HA2 GLY 51 15.90 +/- 0.49 0.000% * 0.0401% (0.41 1.00 0.02 0.02) = 0.000% T HA ILE 103 - HA2 GLY 51 26.54 +/- 0.43 0.000% * 0.5915% (0.61 10.00 0.02 0.02) = 0.000% T HA SER 117 - HA2 GLY 51 22.57 +/- 0.64 0.000% * 0.1505% (0.15 10.00 0.02 0.02) = 0.000% T HA THR 39 - HA2 GLY 51 31.17 +/- 0.57 0.000% * 0.9560% (0.98 10.00 0.02 0.02) = 0.000% HA MET 11 - HA2 GLY 51 36.10 +/- 3.36 0.000% * 0.0366% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 1942 (3.94, 3.94, 48.66 ppm): 1 diagonal assignment: * HA2 GLY 51 - HA2 GLY 51 (1.00) kept Peak 1975 (0.76, 0.76, 22.78 ppm): 3 diagonal assignments: * QG1 VAL 41 - QG1 VAL 41 (1.00) kept QG2 VAL 18 - QG2 VAL 18 (0.58) kept QD2 LEU 104 - QD2 LEU 104 (0.01) kept Peak 1986 (2.86, 2.86, 38.12 ppm): 1 diagonal assignment: * HB3 ASN 35 - HB3 ASN 35 (1.00) kept Peak 2005 (2.11, 2.11, 32.16 ppm): 2 diagonal assignments: * HB VAL 24 - HB VAL 24 (1.00) kept HB2 PRO 68 - HB2 PRO 68 (0.51) kept Peak 2007 (1.07, 1.10, 23.10 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 2.7, residual support = 65.6: * O QG2 VAL 24 - QG1 VAL 24 2.02 +/- 0.07 99.999% * 97.0781% (1.00 1.00 2.70 65.61) = 100.000% kept T QG1 VAL 107 - QG1 VAL 24 16.38 +/- 0.77 0.000% * 1.7923% (0.25 10.00 0.02 0.02) = 0.000% HG LEU 63 - QG1 VAL 24 19.21 +/- 1.03 0.000% * 0.6937% (0.97 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QG1 VAL 24 23.97 +/- 1.33 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 = 6.31, residual support = 161.9: * O T HG2 GLN 30 - HG3 GLN 30 1.75 +/- 0.00 99.986% * 99.4743% (1.00 10.00 6.31 161.89) = 100.000% kept HB3 ASN 28 - HG3 GLN 30 8.34 +/- 0.77 0.011% * 0.0918% (0.92 1.00 0.02 8.36) = 0.000% QE LYS+ 121 - HB2 LYS+ 111 11.55 +/- 1.86 0.002% * 0.0137% (0.14 1.00 0.02 0.02) = 0.000% T HG2 GLN 30 - HB2 PRO 93 18.92 +/- 0.86 0.000% * 0.0775% (0.08 10.00 0.02 0.02) = 0.000% QE LYS+ 121 - HG3 GLN 30 19.86 +/- 2.87 0.000% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HG3 GLN 30 18.13 +/- 1.05 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% T HG2 GLN 30 - HB2 LYS+ 111 26.66 +/- 0.71 0.000% * 0.1999% (0.20 10.00 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 LYS+ 111 15.59 +/- 1.08 0.000% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% QE LYS+ 121 - HB2 PRO 93 15.73 +/- 1.21 0.000% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 PRO 93 16.96 +/- 0.80 0.000% * 0.0026% (0.03 1.00 0.02 0.02) = 0.000% HB3 ASN 28 - HB2 PRO 93 20.86 +/- 0.76 0.000% * 0.0072% (0.07 1.00 0.02 0.02) = 0.000% HB3 ASN 28 - HB2 LYS+ 111 27.47 +/- 0.50 0.000% * 0.0185% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 2.52 A violated in 0 structures by 0.00 A, kept. Peak 2134 (2.03, 2.03, 33.78 ppm): 3 diagonal assignments: * HG3 GLN 30 - HG3 GLN 30 (1.00) kept HB2 LYS+ 111 - HB2 LYS+ 111 (0.10) kept HB2 PRO 93 - HB2 PRO 93 (0.02) kept Peak 2141 (2.92, 1.55, 25.23 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 4.53, residual support = 156.3: * O QE LYS+ 33 - HG2 LYS+ 33 2.80 +/- 0.38 95.847% * 96.0621% (1.00 4.53 156.28) = 99.994% kept HB2 ASP- 78 - QG LYS+ 81 5.16 +/- 0.29 3.002% * 0.1315% (0.31 0.02 0.56) = 0.004% HB2 ASN 35 - HG2 LYS+ 33 7.85 +/- 0.72 0.298% * 0.1448% (0.34 0.02 0.63) = 0.000% HB2 ASP- 76 - QG LYS+ 81 6.79 +/- 0.46 0.637% * 0.0452% (0.11 0.02 0.02) = 0.000% HB2 ASN 28 - HG2 LYS+ 33 10.01 +/- 0.88 0.061% * 0.4160% (0.98 0.02 0.02) = 0.000% HB2 ASP- 86 - QG LYS+ 81 9.46 +/- 0.37 0.084% * 0.1396% (0.33 0.02 0.02) = 0.000% HB2 ASP- 86 - HG2 LYS+ 106 13.21 +/- 1.09 0.014% * 0.1768% (0.42 0.02 0.02) = 0.000% HB2 ASN 69 - HG2 LYS+ 33 11.82 +/- 1.70 0.032% * 0.0655% (0.15 0.02 0.02) = 0.000% HB2 ASN 28 - QG LYS+ 81 14.47 +/- 0.33 0.006% * 0.1992% (0.47 0.02 0.02) = 0.000% QE LYS+ 65 - HG2 LYS+ 33 17.55 +/- 1.87 0.003% * 0.3806% (0.90 0.02 0.02) = 0.000% HB2 ASP- 86 - HG2 LYS+ 33 18.07 +/- 0.31 0.002% * 0.2915% (0.69 0.02 0.02) = 0.000% HB2 ASN 28 - HG2 LYS+ 106 19.02 +/- 1.32 0.001% * 0.2523% (0.59 0.02 0.02) = 0.000% QE LYS+ 33 - HG2 LYS+ 106 19.38 +/- 1.30 0.001% * 0.2574% (0.61 0.02 0.02) = 0.000% QE LYS+ 33 - QG LYS+ 81 18.96 +/- 1.06 0.001% * 0.2032% (0.48 0.02 0.02) = 0.000% QE LYS+ 65 - HG2 LYS+ 106 20.05 +/- 1.27 0.001% * 0.2309% (0.54 0.02 0.02) = 0.000% HB2 ASN 35 - HG2 LYS+ 106 17.14 +/- 1.04 0.003% * 0.0878% (0.21 0.02 0.02) = 0.000% HB2 ASP- 76 - HG2 LYS+ 33 17.93 +/- 1.00 0.002% * 0.0945% (0.22 0.02 0.02) = 0.000% HB2 ASP- 78 - HG2 LYS+ 106 21.01 +/- 1.30 0.001% * 0.1665% (0.39 0.02 0.02) = 0.000% QE LYS+ 65 - QG LYS+ 81 21.21 +/- 1.06 0.001% * 0.1822% (0.43 0.02 0.02) = 0.000% HB2 ASP- 78 - HG2 LYS+ 33 22.86 +/- 0.81 0.000% * 0.2746% (0.65 0.02 0.02) = 0.000% HB2 ASP- 76 - HG2 LYS+ 106 19.16 +/- 1.36 0.001% * 0.0573% (0.14 0.02 0.02) = 0.000% HB2 ASN 35 - QG LYS+ 81 21.41 +/- 0.57 0.001% * 0.0693% (0.16 0.02 0.02) = 0.000% HB2 ASN 69 - HG2 LYS+ 106 19.80 +/- 1.19 0.001% * 0.0397% (0.09 0.02 0.02) = 0.000% HB2 ASN 69 - QG LYS+ 81 26.91 +/- 0.52 0.000% * 0.0314% (0.07 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 2142 (1.55, 1.55, 25.23 ppm): 3 diagonal assignments: * HG2 LYS+ 33 - HG2 LYS+ 33 (1.00) kept HG2 LYS+ 106 - HG2 LYS+ 106 (0.46) kept QG LYS+ 81 - QG LYS+ 81 (0.40) kept Peak 2144 (1.55, 1.86, 32.27 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.67, residual support = 156.3: * O T HG2 LYS+ 33 - QB LYS+ 33 2.24 +/- 0.07 99.996% * 98.2551% (1.00 10.00 5.67 156.28) = 100.000% kept T HG2 LYS+ 106 - QB LYS+ 33 17.57 +/- 1.13 0.000% * 0.7509% (0.76 10.00 0.02 0.02) = 0.000% T QG LYS+ 81 - QB LYS+ 33 18.06 +/- 0.50 0.000% * 0.8207% (0.84 10.00 0.02 0.02) = 0.000% HG LEU 104 - QB LYS+ 33 13.98 +/- 0.63 0.002% * 0.0369% (0.38 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QB LYS+ 33 15.50 +/- 0.58 0.001% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QB LYS+ 33 18.55 +/- 1.28 0.000% * 0.0369% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QB LYS+ 33 23.92 +/- 0.53 0.000% * 0.0478% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.61 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 = 212.7: * QE LYS+ 38 - HA LYS+ 38 4.54 +/- 0.40 72.885% * 98.0476% (1.00 1.00 4.58 212.83) = 99.955% kept QE LYS+ 99 - HA LYS+ 38 7.24 +/- 0.93 6.790% * 0.3839% (0.90 1.00 0.02 0.02) = 0.036% QE LYS+ 99 - HA GLU- 100 6.51 +/- 0.46 9.429% * 0.0232% (0.05 1.00 0.02 40.41) = 0.003% QE LYS+ 38 - HA GLU- 100 7.00 +/- 1.05 6.642% * 0.0259% (0.06 1.00 0.02 0.02) = 0.002% QE LYS+ 102 - HA LYS+ 38 11.88 +/- 1.49 0.331% * 0.3951% (0.92 1.00 0.02 0.02) = 0.002% QE LYS+ 102 - HA GLU- 100 8.16 +/- 0.94 3.525% * 0.0239% (0.06 1.00 0.02 0.02) = 0.001% T HB3 TRP 27 - HA LYS+ 38 17.75 +/- 0.32 0.022% * 0.9530% (0.22 10.00 0.02 0.02) = 0.000% HB2 PHE 97 - HA LYS+ 38 14.22 +/- 0.44 0.084% * 0.0847% (0.20 1.00 0.02 0.02) = 0.000% HB2 PHE 97 - HA GLU- 100 11.71 +/- 0.47 0.272% * 0.0051% (0.01 1.00 0.02 0.02) = 0.000% T HB3 TRP 27 - HA GLU- 100 17.88 +/- 0.61 0.021% * 0.0576% (0.01 10.00 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.09 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 = 0.909, support = 4.59, residual support = 158.4: * O T QE LYS+ 65 - HG3 LYS+ 65 2.66 +/- 0.58 53.049% * 54.8141% (1.00 10.00 4.28 159.85) = 59.480% kept O T QE LYS+ 33 - HG3 LYS+ 33 2.75 +/- 0.63 46.663% * 42.4513% (0.77 10.00 5.04 156.28) = 40.520% kept HB2 ASN 35 - HG3 LYS+ 33 7.12 +/- 0.37 0.202% * 0.0287% (0.52 1.00 0.02 0.63) = 0.000% HB2 ASN 28 - HG3 LYS+ 33 9.75 +/- 1.85 0.062% * 0.0457% (0.83 1.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 65 17.42 +/- 2.22 0.001% * 0.4916% (0.90 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 33 18.28 +/- 1.56 0.001% * 0.4733% (0.86 10.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 102 17.68 +/- 1.72 0.001% * 0.4001% (0.73 10.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 102 12.37 +/- 1.96 0.011% * 0.0271% (0.49 1.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 106 19.63 +/- 0.78 0.001% * 0.2301% (0.42 10.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 106 19.03 +/- 0.95 0.001% * 0.2063% (0.38 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 106 14.12 +/- 0.84 0.003% * 0.0212% (0.39 1.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 102 25.16 +/- 1.28 0.000% * 0.4461% (0.81 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 33 18.06 +/- 1.42 0.001% * 0.0437% (0.80 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 102 18.19 +/- 1.25 0.001% * 0.0412% (0.75 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 102 18.76 +/- 1.64 0.001% * 0.0430% (0.79 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 106 16.74 +/- 0.66 0.001% * 0.0140% (0.25 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 106 19.26 +/- 0.89 0.000% * 0.0222% (0.41 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 65 24.62 +/- 1.21 0.000% * 0.0529% (0.97 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 65 23.29 +/- 0.98 0.000% * 0.0332% (0.61 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 65 25.64 +/- 0.94 0.000% * 0.0506% (0.92 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 65 22.62 +/- 1.25 0.000% * 0.0206% (0.38 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 33 23.45 +/- 1.46 0.000% * 0.0178% (0.32 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 106 21.80 +/- 0.87 0.000% * 0.0086% (0.16 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 102 29.34 +/- 0.94 0.000% * 0.0167% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.70 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 = 4.74, residual support = 89.4: * O T HB2 GLU- 29 - HG3 GLU- 29 2.50 +/- 0.28 99.973% * 99.1144% (1.00 10.00 4.74 89.43) = 100.000% kept QG GLU- 14 - HG3 GLU- 29 13.56 +/- 2.13 0.010% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% T QG GLN 90 - HG3 GLU- 29 20.41 +/- 1.40 0.000% * 0.4444% (0.45 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HG3 GLU- 29 15.78 +/- 1.60 0.004% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HG3 GLU- 29 14.41 +/- 2.60 0.007% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HG3 GLU- 29 15.98 +/- 1.04 0.002% * 0.0444% (0.45 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HG3 GLU- 29 16.18 +/- 1.19 0.003% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HG3 GLU- 29 18.93 +/- 1.17 0.001% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HG3 GLU- 29 24.33 +/- 0.86 0.000% * 0.0681% (0.69 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HG3 GLU- 29 25.66 +/- 1.66 0.000% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HG3 GLU- 29 25.92 +/- 1.58 0.000% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 4 structures by 0.14 A, kept. Peak 2179 (2.43, 2.16, 36.74 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.46, residual support = 89.4: * O T HG2 GLU- 29 - HG3 GLU- 29 1.75 +/- 0.00 99.999% * 99.6674% (1.00 10.00 4.46 89.43) = 100.000% kept HB3 ASP- 86 - HG3 GLU- 29 14.72 +/- 0.71 0.000% * 0.0962% (0.97 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HG3 GLU- 29 17.51 +/- 0.65 0.000% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HG3 MET 96 - HG3 GLU- 29 17.18 +/- 0.89 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HG3 GLU- 29 25.36 +/- 1.53 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HG3 GLU- 29 26.48 +/- 1.10 0.000% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HB VAL 107 - HG3 GLU- 29 23.15 +/- 1.05 0.000% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.55 A violated in 0 structures by 0.00 A, kept. Peak 2192 (2.21, 1.79, 31.50 ppm): 7 chemical-shift based assignments, quality = 0.764, support = 4.31, residual support = 83.7: * O T QG GLN 17 - HB3 GLN 17 2.42 +/- 0.09 99.985% * 98.5118% (0.76 10.00 4.31 83.71) = 100.000% kept T HB VAL 70 - HB3 GLN 17 11.19 +/- 1.00 0.012% * 1.0767% (0.84 10.00 0.02 0.02) = 0.000% HB2 MET 96 - HB3 GLN 17 17.35 +/- 0.61 0.001% * 0.1278% (0.99 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 GLN 17 17.29 +/- 0.95 0.001% * 0.0730% (0.57 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HB3 GLN 17 20.71 +/- 1.15 0.000% * 0.0834% (0.65 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HB3 GLN 17 21.26 +/- 1.90 0.000% * 0.0834% (0.65 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HB3 GLN 17 21.12 +/- 0.81 0.000% * 0.0440% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 2193 (1.79, 1.79, 31.50 ppm): 1 diagonal assignment: * HB3 GLN 17 - HB3 GLN 17 (1.00) kept Peak 2195 (4.42, 1.79, 31.50 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 83.7: * O T HA GLN 17 - HB3 GLN 17 2.79 +/- 0.29 94.518% * 99.5390% (1.00 10.00 4.00 83.71) = 99.997% kept HA GLU- 15 - HB3 GLN 17 4.97 +/- 0.58 5.370% * 0.0564% (0.57 1.00 0.02 0.70) = 0.003% HA SER 13 - HB3 GLN 17 9.75 +/- 1.14 0.089% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB3 GLN 17 12.81 +/- 1.16 0.012% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB3 GLN 17 14.92 +/- 0.61 0.005% * 0.0604% (0.61 1.00 0.02 0.02) = 0.000% HA THR 46 - HB3 GLN 17 17.07 +/- 1.43 0.002% * 0.0987% (0.99 1.00 0.02 0.02) = 0.000% HA SER 37 - HB3 GLN 17 18.29 +/- 1.91 0.002% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB3 GLN 17 16.62 +/- 1.19 0.003% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 2196 (2.01, 1.79, 31.50 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 83.7: * O T HB2 GLN 17 - HB3 GLN 17 1.75 +/- 0.00 99.899% * 97.4347% (1.00 10.00 4.00 83.71) = 99.999% kept T QB GLU- 15 - HB3 GLN 17 6.12 +/- 0.37 0.059% * 0.9743% (1.00 10.00 0.02 0.70) = 0.001% T HB3 PRO 68 - HB3 GLN 17 10.54 +/- 3.43 0.012% * 0.7802% (0.80 10.00 0.02 0.02) = 0.000% HB ILE 19 - HB3 GLN 17 7.43 +/- 0.96 0.025% * 0.0552% (0.57 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HB3 GLN 17 12.70 +/- 1.77 0.001% * 0.4006% (0.41 10.00 0.02 0.02) = 0.000% HG2 PRO 68 - HB3 GLN 17 11.67 +/- 2.33 0.003% * 0.0474% (0.49 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HB3 GLN 17 12.23 +/- 1.49 0.001% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HB3 GLN 17 21.20 +/- 1.19 0.000% * 0.0922% (0.95 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HB3 GLN 17 20.73 +/- 1.00 0.000% * 0.0630% (0.65 1.00 0.02 0.02) = 0.000% HB ILE 119 - HB3 GLN 17 17.83 +/- 0.85 0.000% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB3 GLN 17 24.38 +/- 1.11 0.000% * 0.0966% (0.99 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HB3 GLN 17 22.76 +/- 1.60 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 = 0.91, support = 3.11, residual support = 47.6: * O T HB3 GLU- 14 - HA GLU- 14 2.83 +/- 0.21 68.934% * 72.0932% (1.00 10.00 2.96 48.00) = 85.708% kept O T HG3 MET 11 - HA MET 11 3.36 +/- 0.60 30.964% * 26.7625% (0.37 10.00 4.00 44.88) = 14.292% kept T HG3 MET 11 - HA GLU- 14 10.68 +/- 1.14 0.038% * 0.6820% (0.95 10.00 0.02 0.02) = 0.000% T HB3 GLU- 14 - HA MET 11 10.45 +/- 1.56 0.061% * 0.2829% (0.39 10.00 0.02 0.02) = 0.000% HB2 LEU 40 - HA GLU- 14 17.08 +/- 1.59 0.002% * 0.0351% (0.49 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HA GLU- 14 22.12 +/- 1.49 0.000% * 0.0625% (0.87 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA GLU- 14 20.60 +/- 1.20 0.001% * 0.0200% (0.28 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HA MET 11 22.77 +/- 2.15 0.000% * 0.0138% (0.19 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HA MET 11 30.18 +/- 2.61 0.000% * 0.0245% (0.34 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA MET 11 27.72 +/- 3.45 0.000% * 0.0079% (0.11 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA GLU- 14 27.97 +/- 1.48 0.000% * 0.0111% (0.15 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA MET 11 36.54 +/- 3.39 0.000% * 0.0044% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 2207 (2.01, 2.01, 31.54 ppm): 2 diagonal assignments: * QB GLU- 15 - QB GLU- 15 (0.99) kept HB2 GLN 17 - HB2 GLN 17 (0.98) kept Peak 2213 (4.91, 4.91, 52.55 ppm): 1 diagonal assignment: * HA MET 92 - HA MET 92 (1.00) kept Peak 2215 (1.89, 1.89, 34.43 ppm): 1 diagonal assignment: * HB2 MET 92 - HB2 MET 92 (1.00) kept Peak 2216 (1.69, 1.69, 34.43 ppm): 1 diagonal assignment: * HB3 MET 92 - HB3 MET 92 (1.00) kept Peak 2219 (1.89, 4.91, 52.55 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 3.87, residual support = 63.6: * O T HB2 MET 92 - HA MET 92 2.99 +/- 0.16 99.223% * 99.5277% (1.00 10.00 3.87 63.62) = 100.000% kept HB ILE 56 - HA MET 92 8.45 +/- 0.90 0.234% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA MET 92 7.56 +/- 0.72 0.487% * 0.0197% (0.20 1.00 0.02 0.10) = 0.000% QB LYS+ 106 - HA MET 92 11.85 +/- 0.36 0.027% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA MET 92 12.32 +/- 0.67 0.023% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA MET 92 16.26 +/- 0.63 0.004% * 0.0941% (0.95 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA MET 92 20.09 +/- 0.50 0.001% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA MET 92 22.66 +/- 0.49 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA MET 92 30.08 +/- 0.29 0.000% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HA MET 92 27.50 +/- 2.14 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HA MET 92 36.34 +/- 3.31 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2220 (1.69, 4.91, 52.55 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.19, residual support = 63.6: * O T HB3 MET 92 - HA MET 92 2.55 +/- 0.20 95.803% * 99.1929% (1.00 10.00 4.19 63.62) = 99.997% kept HG3 PRO 93 - HA MET 92 4.38 +/- 0.20 4.093% * 0.0758% (0.76 1.00 0.02 1.44) = 0.003% QG1 ILE 56 - HA MET 92 8.26 +/- 0.35 0.091% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HA MET 92 13.46 +/- 0.54 0.005% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HA MET 92 13.53 +/- 0.63 0.005% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HA MET 92 15.81 +/- 0.33 0.002% * 0.0957% (0.97 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HA MET 92 22.94 +/- 0.49 0.000% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HA MET 92 22.68 +/- 1.38 0.000% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HA MET 92 28.78 +/- 0.37 0.000% * 0.2208% (0.22 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA MET 92 24.78 +/- 0.90 0.000% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.02 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 = 63.6: * O T HG2 MET 92 - HA MET 92 3.00 +/- 0.26 83.466% * 99.5593% (1.00 10.00 2.49 63.62) = 99.987% kept HG2 PRO 52 - HA MET 92 4.40 +/- 1.01 16.494% * 0.0644% (0.65 1.00 0.02 0.02) = 0.013% QG GLU- 114 - HA MET 92 11.70 +/- 0.75 0.027% * 0.0987% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HA MET 92 13.50 +/- 0.76 0.012% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HA MET 92 25.34 +/- 0.42 0.000% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA MET 92 30.54 +/- 0.41 0.000% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% QB MET 11 - HA MET 92 32.34 +/- 2.98 0.000% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.11 A, kept. Peak 2224 (2.24, 4.91, 52.55 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 63.6: * O T HG3 MET 92 - HA MET 92 3.07 +/- 0.68 98.839% * 99.3565% (1.00 10.00 3.97 63.62) = 99.999% kept QG GLN 90 - HA MET 92 7.72 +/- 1.10 1.025% * 0.0339% (0.34 1.00 0.02 0.10) = 0.000% T HB2 ASP- 44 - HA MET 92 11.75 +/- 0.45 0.052% * 0.1966% (0.20 10.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA MET 92 11.44 +/- 0.69 0.064% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA MET 92 17.11 +/- 0.46 0.006% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA MET 92 17.05 +/- 0.55 0.006% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA MET 92 17.42 +/- 0.92 0.005% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA MET 92 24.04 +/- 0.88 0.001% * 0.0974% (0.98 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HA MET 92 23.70 +/- 1.61 0.001% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA MET 92 28.00 +/- 0.90 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HA MET 92 23.59 +/- 1.27 0.001% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 2226 (4.14, 4.14, 45.70 ppm): 1 diagonal assignment: * HA1 GLY 101 - HA1 GLY 101 (1.00) kept Peak 2228 (2.04, 1.87, 37.27 ppm): 11 chemical-shift based assignments, quality = 0.912, support = 0.0197, residual support = 0.557: HB VAL 108 - QB LYS+ 106 4.25 +/- 0.08 98.565% * 5.6720% (0.92 1.00 0.02 0.56) = 98.749% kept T HB2 GLN 30 - QB LYS+ 106 15.29 +/- 0.80 0.047% * 61.4442% (1.00 10.00 0.02 0.02) = 0.511% HB ILE 119 - QB LYS+ 106 11.66 +/- 0.40 0.236% * 6.1444% (1.00 1.00 0.02 0.02) = 0.257% HB2 PRO 93 - QB LYS+ 106 10.85 +/- 0.41 0.362% * 3.4787% (0.57 1.00 0.02 0.02) = 0.222% HB2 LYS+ 111 - QB LYS+ 106 9.85 +/- 0.41 0.658% * 1.3680% (0.22 1.00 0.02 0.02) = 0.159% HB3 GLU- 100 - QB LYS+ 106 15.32 +/- 0.38 0.045% * 6.0900% (0.99 1.00 0.02 0.02) = 0.049% HG3 GLN 30 - QB LYS+ 106 17.14 +/- 0.81 0.024% * 5.3298% (0.87 1.00 0.02 0.02) = 0.022% HB2 ARG+ 54 - QB LYS+ 106 17.73 +/- 0.67 0.019% * 5.3298% (0.87 1.00 0.02 0.02) = 0.018% HB3 PRO 68 - QB LYS+ 106 18.63 +/- 1.13 0.015% * 2.9908% (0.49 1.00 0.02 0.02) = 0.008% QB GLU- 15 - QB LYS+ 106 18.34 +/- 0.65 0.016% * 1.0761% (0.18 1.00 0.02 0.02) = 0.003% HB2 GLN 17 - QB LYS+ 106 18.70 +/- 0.79 0.014% * 1.0761% (0.18 1.00 0.02 0.02) = 0.003% Distance limit 3.29 A violated in 20 structures by 0.96 A, eliminated. Peak unassigned. Peak 2229 (9.12, 3.71, 61.73 ppm): 3 chemical-shift based assignments, quality = 0.764, support = 4.64, residual support = 27.2: O HN ASP- 76 - HA VAL 75 2.20 +/- 0.03 99.881% * 99.5163% (0.76 4.64 27.21) = 100.000% kept HN HIS 22 - HA VAL 75 6.92 +/- 0.49 0.118% * 0.2731% (0.49 0.02 0.02) = 0.000% HN VAL 108 - HA VAL 75 16.08 +/- 0.42 0.001% * 0.2106% (0.38 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 2230 (8.53, 3.71, 61.73 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 5.14, residual support = 83.1: O HN VAL 75 - HA VAL 75 2.93 +/- 0.01 99.459% * 99.5914% (0.90 5.14 83.13) = 99.998% kept HN ASP- 78 - HA VAL 75 7.00 +/- 0.13 0.541% * 0.4086% (0.95 0.02 0.02) = 0.002% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 2231 (4.88, 1.00, 35.37 ppm): 3 chemical-shift based assignments, quality = 0.448, support = 0.75, residual support = 17.6: HA PHE 45 - HB VAL 75 2.70 +/- 0.88 99.963% * 89.9031% (0.45 0.75 17.60) = 99.998% kept HA VAL 41 - HB VAL 75 12.18 +/- 0.41 0.034% * 5.1606% (0.97 0.02 0.02) = 0.002% HA HIS 122 - HB VAL 75 18.78 +/- 0.96 0.002% * 4.9363% (0.92 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 3 structures by 0.16 A, kept. Peak 2232 (6.85, 1.00, 35.37 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 2.0, residual support = 17.6: QD PHE 45 - HB VAL 75 3.61 +/- 0.38 99.986% * 98.4856% (0.87 2.00 17.60) = 100.000% kept HD2 HIS 122 - HB VAL 75 16.36 +/- 0.92 0.012% * 0.7799% (0.69 0.02 0.02) = 0.000% HE22 GLN 116 - HB VAL 75 22.31 +/- 1.37 0.002% * 0.7345% (0.65 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 1 structures by 0.15 A, kept. Peak 2233 (6.72, 1.00, 35.37 ppm): 2 chemical-shift based assignments, quality = 0.376, support = 0.02, residual support = 1.34: HZ2 TRP 27 - HB VAL 75 6.50 +/- 0.54 98.972% * 2.4118% (0.20 1.00 0.02 1.90) = 70.407% kept T HZ PHE 72 - HB VAL 75 14.66 +/- 1.22 1.028% * 97.5882% (0.80 10.00 0.02 0.02) = 29.593% kept Distance limit 3.96 A violated in 20 structures by 2.53 A, eliminated. Peak unassigned. Peak 2234 (8.54, 1.00, 35.37 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 4.38, residual support = 83.1: O HN VAL 75 - HB VAL 75 2.80 +/- 0.54 99.488% * 99.7032% (0.99 4.38 83.13) = 99.998% kept HN ASP- 78 - HB VAL 75 7.69 +/- 0.31 0.512% * 0.2968% (0.65 0.02 0.02) = 0.002% Distance limit 3.14 A violated in 2 structures by 0.14 A, kept. Peak 2235 (6.71, 0.44, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 2.31, residual support = 17.6: T QE PHE 45 - QG1 VAL 75 2.98 +/- 0.24 99.902% * 99.5846% (0.34 10.00 2.31 17.60) = 100.000% kept QD PHE 72 - QG1 VAL 75 9.81 +/- 0.70 0.085% * 0.1536% (0.53 1.00 0.02 0.02) = 0.000% HZ PHE 72 - QG1 VAL 75 13.51 +/- 0.98 0.012% * 0.2618% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.03 A, kept. Peak 2236 (6.86, 0.44, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 2.96, residual support = 17.6: QD PHE 45 - QG1 VAL 75 2.31 +/- 0.40 99.998% * 99.5615% (1.00 2.96 17.60) = 100.000% kept HD2 HIS 122 - QG1 VAL 75 14.72 +/- 0.73 0.002% * 0.2302% (0.34 0.02 0.02) = 0.000% HE22 GLN 116 - QG1 VAL 75 19.57 +/- 1.39 0.000% * 0.2083% (0.31 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 2237 (8.53, 0.44, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.899, support = 5.03, residual support = 80.2: HN VAL 75 - QG1 VAL 75 3.39 +/- 0.49 92.042% * 70.2944% (0.90 5.14 83.13) = 96.475% kept HN ASP- 78 - QG1 VAL 75 5.38 +/- 0.23 7.958% * 29.7056% (0.95 2.06 0.02) = 3.525% kept Distance limit 3.68 A violated in 0 structures by 0.01 A, kept. Peak 2238 (9.12, 0.44, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.411, support = 4.97, residual support = 27.2: HN ASP- 76 - QG1 VAL 75 3.12 +/- 0.25 99.510% * 99.1034% (0.41 4.97 27.21) = 99.999% kept HN HIS 22 - QG1 VAL 75 7.85 +/- 0.61 0.439% * 0.1920% (0.20 0.02 0.02) = 0.001% HN VAL 108 - QG1 VAL 75 11.73 +/- 0.77 0.050% * 0.7046% (0.73 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.05 A, kept. Peak 2239 (3.09, 0.13, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.764, support = 0.75, residual support = 2.48: HB2 CYS 21 - QG2 VAL 75 3.42 +/- 0.29 99.682% * 98.7151% (0.76 0.75 2.48) = 99.998% kept QE LYS+ 81 - QG2 VAL 75 9.56 +/- 0.83 0.307% * 0.6032% (0.18 0.02 0.02) = 0.002% QE LYS+ 111 - QG2 VAL 75 15.79 +/- 0.44 0.011% * 0.6817% (0.20 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.05 A, kept. Peak 2240 (6.37, 0.13, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.596, support = 0.75, residual support = 9.23: HZ3 TRP 27 - QG2 VAL 75 3.72 +/- 0.25 66.030% * 36.9740% (0.45 0.75 1.90) = 53.277% kept HZ PHE 45 - QG2 VAL 75 4.19 +/- 0.23 33.970% * 63.0260% (0.76 0.75 17.60) = 46.723% kept Distance limit 3.24 A violated in 0 structures by 0.20 A, kept. Peak 2241 (6.69, 0.13, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 1.97, residual support = 17.6: QE PHE 45 - QG2 VAL 75 3.68 +/- 0.25 98.940% * 98.7028% (0.97 1.97 17.60) = 99.990% kept QD PHE 72 - QG2 VAL 75 8.11 +/- 0.58 0.956% * 1.0378% (1.00 0.02 0.02) = 0.010% HZ PHE 72 - QG2 VAL 75 11.73 +/- 0.77 0.103% * 0.2594% (0.25 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.08 A, kept. Peak 2242 (7.33, 0.13, 21.81 ppm): 7 chemical-shift based assignments, quality = 0.799, support = 0.749, residual support = 1.89: HE3 TRP 27 - QG2 VAL 75 3.58 +/- 0.14 94.405% * 88.3327% (0.80 0.75 1.90) = 99.844% kept HN THR 23 - QG2 VAL 75 6.46 +/- 0.41 2.997% * 2.8390% (0.97 0.02 0.02) = 0.102% QE PHE 95 - QG2 VAL 75 7.74 +/- 0.85 1.278% * 2.8835% (0.98 0.02 0.02) = 0.044% HD2 HIS 22 - QG2 VAL 75 7.68 +/- 0.68 1.207% * 0.5822% (0.20 0.02 0.02) = 0.008% QD PHE 55 - QG2 VAL 75 14.47 +/- 0.81 0.024% * 2.5517% (0.87 0.02 0.02) = 0.001% HN LEU 67 - QG2 VAL 75 13.86 +/- 0.42 0.029% * 1.9030% (0.65 0.02 0.02) = 0.001% HD1 TRP 49 - QG2 VAL 75 12.39 +/- 0.83 0.059% * 0.9080% (0.31 0.02 0.02) = 0.001% Distance limit 3.43 A violated in 0 structures by 0.16 A, kept. Peak 2243 (8.53, 0.13, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 4.99, residual support = 83.1: HN VAL 75 - QG2 VAL 75 2.87 +/- 0.45 99.571% * 99.5791% (0.90 4.99 83.13) = 99.998% kept HN ASP- 78 - QG2 VAL 75 7.60 +/- 0.21 0.429% * 0.4209% (0.95 0.02 0.02) = 0.002% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 2244 (9.15, 0.13, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.607, support = 0.02, residual support = 0.02: HN VAL 43 - QG2 VAL 75 6.25 +/- 0.36 98.229% * 48.3894% (0.61 0.02 0.02) = 98.113% kept HN VAL 108 - QG2 VAL 75 12.25 +/- 0.52 1.771% * 51.6106% (0.65 0.02 0.02) = 1.887% kept Distance limit 3.85 A violated in 20 structures by 2.38 A, eliminated. Peak unassigned. Peak 2245 (9.13, 2.24, 42.19 ppm): 2 chemical-shift based assignments, quality = 0.152, support = 3.75, residual support = 35.9: O HN ASP- 76 - HB3 ASP- 76 2.97 +/- 0.25 99.998% * 97.1450% (0.15 3.75 35.87) = 100.000% kept HN VAL 108 - HB3 ASP- 76 18.45 +/- 0.68 0.002% * 2.8550% (0.84 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.02 A, kept. Peak 2246 (9.12, 2.90, 42.19 ppm): 9 chemical-shift based assignments, quality = 0.411, support = 3.69, residual support = 35.9: O HN ASP- 76 - HB2 ASP- 76 2.48 +/- 0.38 99.868% * 98.1847% (0.41 3.69 35.87) = 100.000% kept HN HIS 22 - HB2 ASP- 76 7.95 +/- 0.98 0.108% * 0.2565% (0.20 0.02 0.02) = 0.000% HN VAL 108 - HB2 ASP- 76 18.22 +/- 0.68 0.001% * 0.9410% (0.73 0.02 0.02) = 0.000% HN HIS 22 - QE LYS+ 33 12.00 +/- 1.36 0.017% * 0.0383% (0.03 0.02 0.02) = 0.000% HN VAL 108 - QE LYS+ 66 16.32 +/- 0.75 0.002% * 0.1956% (0.15 0.02 0.02) = 0.000% HN ASP- 76 - QE LYS+ 33 15.97 +/- 1.15 0.003% * 0.0795% (0.06 0.02 0.02) = 0.000% HN ASP- 76 - QE LYS+ 66 21.00 +/- 0.71 0.000% * 0.1108% (0.09 0.02 0.02) = 0.000% HN VAL 108 - QE LYS+ 33 22.65 +/- 0.86 0.000% * 0.1404% (0.11 0.02 0.02) = 0.000% HN HIS 22 - QE LYS+ 66 22.68 +/- 0.60 0.000% * 0.0533% (0.04 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.01 A, kept. Peak 2247 (8.10, 3.58, 65.17 ppm): 4 chemical-shift based assignments, quality = 0.375, support = 0.357, residual support = 0.02: HN LEU 80 - HA THR 77 4.03 +/- 0.24 99.806% * 81.4104% (0.38 0.36 0.02) = 99.982% kept HN CYS 53 - HA THR 77 12.64 +/- 0.70 0.114% * 7.3623% (0.61 0.02 0.02) = 0.010% HN THR 26 - HA THR 77 13.63 +/- 0.50 0.071% * 7.8524% (0.65 0.02 0.02) = 0.007% HN ALA 34 - HA THR 77 19.46 +/- 0.22 0.008% * 3.3749% (0.28 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 8 structures by 0.55 A, eliminated. Peak unassigned. Peak 2248 (8.54, 3.58, 65.17 ppm): 2 chemical-shift based assignments, quality = 0.647, support = 4.61, residual support = 28.6: O HN ASP- 78 - HA THR 77 3.50 +/- 0.02 98.801% * 99.3395% (0.65 4.61 28.63) = 99.992% kept HN VAL 75 - HA THR 77 7.32 +/- 0.23 1.199% * 0.6605% (0.99 0.02 0.34) = 0.008% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 2249 (9.29, 3.58, 65.17 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 4.04, residual support = 37.8: O HN THR 77 - HA THR 77 2.77 +/- 0.02 100.000% *100.0000% (0.53 4.04 37.77) = 100.000% kept Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 2250 (6.87, 1.30, 23.34 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 2.25, residual support = 8.45: T QD PHE 45 - QG2 THR 77 3.04 +/- 0.21 100.000% *100.0000% (0.80 10.00 2.25 8.45) = 100.000% kept Distance limit 3.09 A violated in 0 structures by 0.04 A, kept. Peak 2251 (8.47, 1.30, 23.34 ppm): 5 chemical-shift based assignments, quality = 0.865, support = 3.59, residual support = 9.68: HN THR 46 - QG2 THR 77 3.03 +/- 0.27 58.292% * 98.1632% (0.87 3.60 9.71) = 99.686% kept HN MET 92 - QG2 THR 77 3.81 +/- 1.58 41.613% * 0.4322% (0.69 0.02 0.02) = 0.313% HN LYS+ 74 - QG2 THR 77 9.12 +/- 0.27 0.088% * 0.6167% (0.98 0.02 0.02) = 0.001% HN LYS+ 112 - QG2 THR 77 14.30 +/- 0.50 0.006% * 0.3310% (0.53 0.02 0.02) = 0.000% HN MET 11 - QG2 THR 77 27.95 +/- 3.15 0.000% * 0.4569% (0.73 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.02 A, kept. Peak 2252 (9.28, 1.30, 23.34 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 4.04, residual support = 37.8: HN THR 77 - QG2 THR 77 1.97 +/- 0.13 100.000% *100.0000% (0.87 4.04 37.77) = 100.000% kept Distance limit 2.99 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 = 8.2: HA ALA 20 - HB2 LYS+ 74 3.50 +/- 0.33 99.853% * 98.6222% (0.61 1.50 8.20) = 99.998% kept HA LEU 71 - HB2 LYS+ 74 10.75 +/- 0.66 0.147% * 1.3778% (0.64 0.02 0.02) = 0.002% Distance limit 3.63 A violated in 0 structures by 0.09 A, kept. Peak 2254 (4.64, 1.41, 36.69 ppm): 2 chemical-shift based assignments, quality = 0.764, support = 2.96, residual support = 8.2: HA ALA 20 - HB3 LYS+ 74 2.37 +/- 0.40 99.987% * 99.2963% (0.76 2.96 8.20) = 100.000% kept HA LEU 71 - HB3 LYS+ 74 11.25 +/- 0.38 0.013% * 0.7037% (0.80 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 2255 (4.94, 1.41, 36.69 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 6.18, residual support = 178.3: O HA LYS+ 74 - HB3 LYS+ 74 3.00 +/- 0.06 99.970% * 99.6662% (0.80 6.18 178.27) = 100.000% kept HA THR 94 - HB3 LYS+ 74 12.52 +/- 0.38 0.019% * 0.2442% (0.61 0.02 0.02) = 0.000% HA MET 92 - HB3 LYS+ 74 13.76 +/- 0.44 0.011% * 0.0896% (0.22 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 2256 (5.05, 2.06, 34.10 ppm): 2 chemical-shift based assignments, quality = 0.487, support = 5.98, residual support = 128.2: O T HA PRO 93 - HB2 PRO 93 2.30 +/- 0.00 100.000% * 99.9221% (0.49 10.00 5.98 128.23) = 100.000% kept T HA PRO 93 - HG3 GLN 30 18.24 +/- 0.83 0.000% * 0.0779% (0.04 10.00 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 2257 (1.71, 1.36, 34.10 ppm): 8 chemical-shift based assignments, quality = 0.512, support = 1.44, residual support = 1.14: HB3 MET 92 - HB3 PRO 93 5.61 +/- 0.34 8.270% * 75.1045% (0.41 1.00 1.82 1.44) = 78.898% kept QG1 ILE 56 - HB3 PRO 93 3.55 +/- 0.40 91.309% * 1.8026% (0.90 1.00 0.02 0.02) = 20.908% kept T HD2 LYS+ 111 - HB3 PRO 93 10.98 +/- 0.81 0.121% * 6.2038% (0.31 10.00 0.02 0.02) = 0.095% T HB2 LEU 73 - HB3 PRO 93 13.17 +/- 0.67 0.045% * 11.3797% (0.57 10.00 0.02 0.02) = 0.065% QD LYS+ 106 - HB3 PRO 93 11.52 +/- 0.58 0.095% * 1.5361% (0.76 1.00 0.02 0.02) = 0.018% HB ILE 89 - HB3 PRO 93 10.47 +/- 0.29 0.153% * 0.7544% (0.38 1.00 0.02 0.02) = 0.015% QD LYS+ 99 - HB3 PRO 93 19.24 +/- 0.55 0.004% * 1.6095% (0.80 1.00 0.02 0.02) = 0.001% HB3 LYS+ 99 - HB3 PRO 93 20.16 +/- 0.67 0.003% * 1.6095% (0.80 1.00 0.02 0.02) = 0.001% Distance limit 3.29 A violated in 3 structures by 0.25 A, kept. Peak 2258 (2.07, 1.36, 34.10 ppm): 10 chemical-shift based assignments, quality = 0.801, support = 5.98, residual support = 128.2: O HB2 PRO 93 - HB3 PRO 93 1.75 +/- 0.00 99.913% * 98.1713% (0.80 5.98 128.23) = 100.000% kept HG3 PRO 52 - HB3 PRO 93 6.55 +/- 0.97 0.063% * 0.2818% (0.69 0.02 0.55) = 0.000% HB VAL 108 - HB3 PRO 93 8.01 +/- 0.92 0.015% * 0.1687% (0.41 0.02 0.02) = 0.000% HG2 PRO 58 - HB3 PRO 93 9.27 +/- 0.66 0.005% * 0.2818% (0.69 0.02 0.02) = 0.000% HB2 ARG+ 54 - HB3 PRO 93 9.61 +/- 0.51 0.004% * 0.1997% (0.49 0.02 0.02) = 0.000% HB ILE 119 - HB3 PRO 93 13.42 +/- 0.68 0.001% * 0.0913% (0.22 0.02 0.02) = 0.000% HB2 GLN 30 - HB3 PRO 93 18.23 +/- 0.76 0.000% * 0.0913% (0.22 0.02 0.02) = 0.000% HB2 GLU- 14 - HB3 PRO 93 23.93 +/- 2.04 0.000% * 0.3136% (0.76 0.02 0.02) = 0.000% HG2 MET 11 - HB3 PRO 93 32.20 +/- 3.17 0.000% * 0.3285% (0.80 0.02 0.02) = 0.000% HB3 GLU- 100 - HB3 PRO 93 25.24 +/- 0.39 0.000% * 0.0719% (0.18 0.02 0.02) = 0.000% Distance limit 2.68 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 = 5.09, residual support = 128.2: O HA PRO 93 - HB3 PRO 93 2.73 +/- 0.00 100.000% *100.0000% (0.92 5.09 128.23) = 100.000% kept Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 2260 (6.87, 1.36, 34.10 ppm): 1 chemical-shift based assignment, quality = 0.764, support = 0.02, residual support = 0.02: QD PHE 45 - HB3 PRO 93 6.96 +/- 0.43 100.000% *100.0000% (0.76 0.02 0.02) = 100.000% kept Distance limit 3.95 A violated in 20 structures by 3.02 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 = 14.2: QD1 ILE 19 - HG2 GLN 30 3.79 +/- 0.24 98.406% * 96.2981% (0.95 2.13 14.19) = 99.989% kept QG1 VAL 43 - HG2 GLN 30 8.42 +/- 0.46 0.893% * 0.6569% (0.69 0.02 0.02) = 0.006% QG2 VAL 18 - HG2 GLN 30 10.41 +/- 0.50 0.244% * 0.8577% (0.90 0.02 0.02) = 0.002% QG1 VAL 41 - HG2 GLN 30 9.81 +/- 0.32 0.343% * 0.4655% (0.49 0.02 0.02) = 0.002% QG2 THR 46 - HG2 GLN 30 12.07 +/- 0.50 0.101% * 0.9230% (0.97 0.02 0.02) = 0.001% QD2 LEU 104 - HG2 GLN 30 16.75 +/- 0.47 0.014% * 0.7988% (0.84 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.17 A, kept. Peak 2264 (1.52, 2.73, 33.78 ppm): 9 chemical-shift based assignments, quality = 0.607, support = 0.75, residual support = 5.09: T QG2 THR 26 - HG2 GLN 30 3.12 +/- 0.36 99.879% * 87.3618% (0.61 10.00 0.75 5.09) = 99.999% kept T HD3 LYS+ 74 - HG2 GLN 30 13.31 +/- 0.64 0.020% * 2.1746% (0.57 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HG2 GLN 30 10.36 +/- 0.59 0.089% * 0.1310% (0.34 1.00 0.02 0.02) = 0.000% T QD LYS+ 66 - HG2 GLN 30 19.55 +/- 0.82 0.002% * 3.8324% (1.00 10.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - HG2 GLN 30 22.27 +/- 1.47 0.001% * 2.7891% (0.73 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HG2 GLN 30 22.23 +/- 1.87 0.001% * 2.9354% (0.76 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG2 GLN 30 17.56 +/- 1.52 0.004% * 0.2638% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 104 - HG2 GLN 30 18.17 +/- 0.61 0.003% * 0.2789% (0.73 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HG2 GLN 30 25.25 +/- 0.70 0.000% * 0.2330% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 2265 (0.36, 1.19, 32.81 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 6.91, residual support = 235.3: O T HG2 LYS+ 112 - HB3 LYS+ 112 2.86 +/- 0.15 99.985% * 99.8036% (0.95 10.00 6.91 235.31) = 100.000% kept QG1 VAL 42 - HB3 LYS+ 112 13.43 +/- 0.58 0.010% * 0.1018% (0.97 1.00 0.02 0.02) = 0.000% QB ALA 47 - HB3 LYS+ 112 14.82 +/- 0.85 0.006% * 0.0946% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 2266 (3.47, 1.19, 32.81 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 6.47, residual support = 235.3: O T HA LYS+ 112 - HB3 LYS+ 112 2.69 +/- 0.21 99.995% * 99.8561% (0.73 10.00 6.47 235.31) = 100.000% kept HB2 HIS 122 - HB3 LYS+ 112 16.65 +/- 0.66 0.002% * 0.0617% (0.45 1.00 0.02 0.02) = 0.000% HB THR 46 - HB3 LYS+ 112 15.70 +/- 1.06 0.003% * 0.0306% (0.22 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - HB3 LYS+ 112 29.10 +/- 1.15 0.000% * 0.0516% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 2267 (8.49, 1.19, 32.81 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 5.89, residual support = 235.3: O HN LYS+ 112 - HB3 LYS+ 112 3.27 +/- 0.28 99.988% * 99.1637% (0.97 5.89 235.31) = 100.000% kept HN THR 46 - HB3 LYS+ 112 17.73 +/- 0.76 0.004% * 0.1310% (0.38 0.02 0.02) = 0.000% HN LYS+ 74 - HB3 LYS+ 112 20.55 +/- 0.91 0.002% * 0.2794% (0.80 0.02 0.02) = 0.000% HN MET 92 - HB3 LYS+ 112 16.86 +/- 0.76 0.006% * 0.0777% (0.22 0.02 0.02) = 0.000% HN MET 11 - HB3 LYS+ 112 35.38 +/- 3.73 0.000% * 0.3482% (1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 2268 (8.50, 1.37, 32.81 ppm): 8 chemical-shift based assignments, quality = 0.835, support = 5.71, residual support = 235.3: O HN LYS+ 112 - HB2 LYS+ 112 2.15 +/- 0.31 99.962% * 98.7198% (0.84 5.71 235.31) = 100.000% kept HN LYS+ 74 - HB VAL 42 8.76 +/- 0.50 0.037% * 0.1077% (0.26 0.02 0.02) = 0.000% HN LYS+ 112 - HB VAL 42 17.97 +/- 0.49 0.000% * 0.2914% (0.70 0.02 0.02) = 0.000% HN ASP- 78 - HB VAL 42 17.93 +/- 0.41 0.001% * 0.1190% (0.29 0.02 0.02) = 0.000% HN MET 11 - HB VAL 42 23.76 +/- 2.84 0.000% * 0.2257% (0.55 0.02 0.02) = 0.000% HN LYS+ 74 - HB2 LYS+ 112 20.63 +/- 0.76 0.000% * 0.1277% (0.31 0.02 0.02) = 0.000% HN ASP- 78 - HB2 LYS+ 112 21.72 +/- 0.69 0.000% * 0.1411% (0.34 0.02 0.02) = 0.000% HN MET 11 - HB2 LYS+ 112 36.21 +/- 3.58 0.000% * 0.2677% (0.65 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.01 A, kept. Peak 2269 (5.28, 1.39, 32.90 ppm): 4 chemical-shift based assignments, quality = 0.85, support = 2.74, residual support = 5.93: HA PHE 72 - HB VAL 42 2.88 +/- 0.34 99.668% * 99.2080% (0.85 2.74 5.93) = 99.999% kept HA MET 96 - HB VAL 42 7.76 +/- 0.18 0.327% * 0.1646% (0.19 0.02 0.02) = 0.001% HA PHE 72 - HB2 LYS+ 112 19.00 +/- 0.62 0.001% * 0.5113% (0.60 0.02 0.02) = 0.000% HA MET 96 - HB2 LYS+ 112 16.11 +/- 0.46 0.004% * 0.1161% (0.14 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 2270 (8.95, 1.39, 32.90 ppm): 8 chemical-shift based assignments, quality = 0.801, support = 5.46, residual support = 83.4: O HN VAL 42 - HB VAL 42 2.52 +/- 0.09 95.241% * 63.8798% (0.80 5.52 85.55) = 97.381% kept HN LEU 73 - HB VAL 42 4.39 +/- 0.49 4.621% * 35.3980% (0.80 3.06 2.31) = 2.618% kept HN ILE 19 - HB VAL 42 7.77 +/- 0.56 0.122% * 0.0697% (0.24 0.02 0.02) = 0.000% HN LYS+ 106 - HB VAL 42 11.50 +/- 0.31 0.011% * 0.1622% (0.56 0.02 0.02) = 0.000% HN LYS+ 106 - HB2 LYS+ 112 14.29 +/- 0.40 0.003% * 0.1145% (0.40 0.02 0.02) = 0.000% HN LEU 73 - HB2 LYS+ 112 19.11 +/- 0.55 0.001% * 0.1633% (0.57 0.02 0.02) = 0.000% HN VAL 42 - HB2 LYS+ 112 20.83 +/- 0.52 0.000% * 0.1633% (0.57 0.02 0.02) = 0.000% HN ILE 19 - HB2 LYS+ 112 21.10 +/- 0.58 0.000% * 0.0492% (0.17 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 2271 (7.30, 1.39, 32.90 ppm): 10 chemical-shift based assignments, quality = 0.371, support = 0.473, residual support = 1.05: QD PHE 55 - HB2 LYS+ 112 3.78 +/- 0.39 94.386% * 4.9179% (0.12 0.24 0.69) = 53.803% kept QD PHE 60 - HB VAL 42 6.94 +/- 0.93 4.669% * 85.1909% (0.66 0.75 1.48) = 46.100% kept HE3 TRP 27 - HB VAL 42 9.42 +/- 0.46 0.457% * 0.7412% (0.22 0.02 0.02) = 0.039% HN LYS+ 66 - HB VAL 42 9.89 +/- 0.25 0.340% * 0.8265% (0.24 0.02 0.02) = 0.033% QD PHE 60 - HB2 LYS+ 112 11.98 +/- 1.03 0.109% * 1.6032% (0.47 0.02 0.02) = 0.020% HN LYS+ 81 - HB VAL 42 19.18 +/- 0.43 0.006% * 2.9463% (0.86 0.02 0.02) = 0.002% HN LYS+ 66 - HB2 LYS+ 112 16.44 +/- 0.55 0.016% * 0.5833% (0.17 0.02 0.02) = 0.001% QD PHE 55 - HB VAL 42 16.70 +/- 0.84 0.016% * 0.5883% (0.17 0.02 0.02) = 0.001% HN LYS+ 81 - HB2 LYS+ 112 26.39 +/- 0.63 0.001% * 2.0793% (0.61 0.02 0.02) = 0.000% HE3 TRP 27 - HB2 LYS+ 112 24.17 +/- 0.46 0.002% * 0.5231% (0.15 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.09 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2272 (6.71, 1.39, 32.90 ppm): 6 chemical-shift based assignments, quality = 0.462, support = 0.883, residual support = 5.93: T QD PHE 72 - HB VAL 42 3.48 +/- 0.60 91.338% * 80.7887% (0.46 10.00 0.88 5.93) = 98.144% kept HZ PHE 72 - HB VAL 42 5.56 +/- 0.92 7.973% * 17.4890% (0.78 1.00 1.12 5.93) = 1.855% kept QE PHE 45 - HB VAL 42 8.39 +/- 0.32 0.657% * 0.1192% (0.30 1.00 0.02 0.02) = 0.001% T QD PHE 72 - HB2 LYS+ 112 15.80 +/- 0.46 0.014% * 1.2977% (0.32 10.00 0.02 0.02) = 0.000% HZ PHE 72 - HB2 LYS+ 112 17.08 +/- 1.19 0.009% * 0.2212% (0.55 1.00 0.02 0.02) = 0.000% QE PHE 45 - HB2 LYS+ 112 16.91 +/- 0.50 0.009% * 0.0841% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.09 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 2.50 +/- 0.19 99.978% * 95.0955% (0.14 2.86 15.44) = 99.999% kept HN LEU 40 - HA1 GLY 101 10.42 +/- 1.25 0.022% * 4.9045% (1.00 0.02 0.02) = 0.001% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 2274 (8.87, 3.52, 45.70 ppm): 2 chemical-shift based assignments, quality = 0.375, support = 2.86, residual support = 15.4: O HN GLY 101 - HA2 GLY 101 2.91 +/- 0.04 99.952% * 98.5294% (0.38 2.86 15.44) = 99.999% kept HN LEU 40 - HA2 GLY 101 10.61 +/- 0.71 0.048% * 1.4706% (0.80 0.02 0.02) = 0.001% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 2275 (8.24, 4.31, 53.06 ppm): 2 chemical-shift based assignments, quality = 0.837, support = 1.71, residual support = 5.13: O HN SER 13 - HA ALA 12 2.53 +/- 0.27 99.996% * 99.8137% (0.84 1.71 5.13) = 100.000% kept HN VAL 18 - HA ALA 12 15.04 +/- 1.84 0.004% * 0.1863% (0.13 0.02 0.02) = 0.000% Distance limit 3.35 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 2.69 +/- 0.28 99.999% * 98.8493% (0.85 2.38 12.33) = 100.000% kept HN ASN 35 - HA ALA 12 20.95 +/- 2.83 0.001% * 0.5142% (0.53 0.02 0.02) = 0.000% HN PHE 97 - HA ALA 12 27.50 +/- 1.93 0.000% * 0.3182% (0.33 0.02 0.02) = 0.000% HN LEU 115 - HA ALA 12 31.24 +/- 1.87 0.000% * 0.3182% (0.33 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 2277 (8.36, 1.39, 19.22 ppm): 4 chemical-shift based assignments, quality = 0.46, support = 2.3, residual support = 12.3: O HN ALA 12 - QB ALA 12 2.62 +/- 0.31 99.997% * 97.6940% (0.46 2.30 12.33) = 100.000% kept HN ASN 35 - QB ALA 12 17.51 +/- 2.03 0.002% * 1.6116% (0.87 0.02 0.02) = 0.000% HE1 HIS 122 - QB ALA 12 19.39 +/- 2.08 0.001% * 0.3057% (0.17 0.02 0.02) = 0.000% HN LYS+ 99 - QB ALA 12 22.62 +/- 1.66 0.000% * 0.3887% (0.21 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 2278 (8.39, 4.29, 56.56 ppm): 8 chemical-shift based assignments, quality = 0.647, support = 3.5, residual support = 12.1: O HN ALA 12 - HA MET 11 2.65 +/- 0.19 99.874% * 97.5887% (0.65 3.50 12.13) = 100.000% kept HN ALA 12 - HA GLU- 14 8.28 +/- 0.59 0.124% * 0.2191% (0.25 0.02 0.02) = 0.000% HN ASN 35 - HA GLU- 14 17.58 +/- 2.20 0.002% * 0.0754% (0.09 0.02 0.02) = 0.000% HN PHE 97 - HA GLU- 14 22.57 +/- 1.38 0.000% * 0.2712% (0.31 0.02 0.02) = 0.000% HN ASN 35 - HA MET 11 23.11 +/- 3.14 0.000% * 0.1922% (0.22 0.02 0.02) = 0.000% HN PHE 97 - HA MET 11 29.99 +/- 2.42 0.000% * 0.6911% (0.80 0.02 0.02) = 0.000% HN LEU 115 - HA GLU- 14 26.21 +/- 1.05 0.000% * 0.2712% (0.31 0.02 0.02) = 0.000% HN LEU 115 - HA MET 11 33.65 +/- 2.77 0.000% * 0.6911% (0.80 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 2279 (8.38, 1.92, 30.22 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 3.57, residual support = 12.1: HN ALA 12 - HG3 MET 11 3.79 +/- 0.28 98.123% * 98.7261% (0.97 3.57 12.13) = 99.996% kept HN ALA 12 - HB3 GLU- 14 8.61 +/- 1.42 1.841% * 0.1963% (0.34 0.02 0.02) = 0.004% HN ASN 35 - HB3 GLU- 14 16.16 +/- 2.23 0.027% * 0.1151% (0.20 0.02 0.02) = 0.000% HN ASN 35 - HG3 MET 11 23.14 +/- 3.99 0.004% * 0.3243% (0.57 0.02 0.02) = 0.000% HN PHE 97 - HB3 GLU- 14 22.35 +/- 1.69 0.003% * 0.0836% (0.15 0.02 0.02) = 0.000% HN PHE 97 - HG3 MET 11 30.20 +/- 2.95 0.001% * 0.2355% (0.41 0.02 0.02) = 0.000% HN LEU 115 - HB3 GLU- 14 26.95 +/- 1.50 0.001% * 0.0836% (0.15 0.02 0.02) = 0.000% HN LEU 115 - HG3 MET 11 33.96 +/- 2.79 0.000% * 0.2355% (0.41 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.02 A, kept. Peak 2280 (8.32, 4.41, 58.75 ppm): 18 chemical-shift based assignments, quality = 0.923, support = 2.1, residual support = 6.65: O HN GLU- 14 - HA SER 13 2.42 +/- 0.17 99.978% * 92.1739% (0.92 2.10 6.65) = 100.000% kept HN GLN 30 - HA SER 37 13.16 +/- 0.20 0.004% * 0.4061% (0.43 0.02 0.02) = 0.000% HN ASP- 86 - HA THR 46 13.43 +/- 0.47 0.004% * 0.4171% (0.44 0.02 0.02) = 0.000% HN LYS+ 99 - HA SER 37 13.59 +/- 0.31 0.003% * 0.3683% (0.39 0.02 0.02) = 0.000% HN GLU- 14 - HA SER 37 15.60 +/- 2.56 0.002% * 0.4681% (0.49 0.02 0.02) = 0.000% HN GLN 30 - HA SER 13 17.60 +/- 2.61 0.001% * 0.7600% (0.80 0.02 0.02) = 0.000% HE1 HIS 122 - HA THR 46 17.23 +/- 1.60 0.001% * 0.4599% (0.48 0.02 0.02) = 0.000% HN GLN 30 - HA THR 46 17.38 +/- 0.42 0.001% * 0.4599% (0.48 0.02 0.02) = 0.000% HN GLU- 29 - HA SER 37 14.81 +/- 0.23 0.002% * 0.1565% (0.16 0.02 0.02) = 0.000% HE1 HIS 122 - HA SER 37 18.36 +/- 1.18 0.001% * 0.4061% (0.43 0.02 0.02) = 0.000% HE1 HIS 122 - HA SER 13 20.79 +/- 1.55 0.000% * 0.7600% (0.80 0.02 0.02) = 0.000% HN GLU- 29 - HA SER 13 19.75 +/- 2.76 0.001% * 0.2929% (0.31 0.02 0.02) = 0.000% HN LYS+ 99 - HA THR 46 20.39 +/- 0.25 0.000% * 0.4171% (0.44 0.02 0.02) = 0.000% HN GLU- 29 - HA THR 46 18.52 +/- 0.35 0.001% * 0.1773% (0.19 0.02 0.02) = 0.000% HN GLU- 14 - HA THR 46 23.62 +/- 1.60 0.000% * 0.5302% (0.56 0.02 0.02) = 0.000% HN LYS+ 99 - HA SER 13 24.74 +/- 1.66 0.000% * 0.6892% (0.73 0.02 0.02) = 0.000% HN ASP- 86 - HA SER 37 25.63 +/- 0.21 0.000% * 0.3683% (0.39 0.02 0.02) = 0.000% HN ASP- 86 - HA SER 13 30.60 +/- 2.01 0.000% * 0.6892% (0.73 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 2281 (8.93, 4.41, 58.75 ppm): 9 chemical-shift based assignments, quality = 0.57, support = 0.02, residual support = 0.02: HN LEU 73 - HA THR 46 11.09 +/- 0.46 35.694% * 7.5418% (0.34 0.02 0.02) = 26.180% kept HN ILE 19 - HA SER 13 13.61 +/- 1.19 11.773% * 21.8157% (0.99 0.02 0.02) = 24.978% kept HN ILE 19 - HA THR 46 12.79 +/- 0.63 15.357% * 13.2032% (0.60 0.02 0.02) = 19.719% kept HN VAL 42 - HA SER 37 12.46 +/- 0.26 17.919% * 6.6588% (0.30 0.02 0.02) = 11.604% kept HN VAL 42 - HA THR 46 14.77 +/- 0.25 6.409% * 7.5418% (0.34 0.02 0.02) = 4.701% kept HN ILE 19 - HA SER 37 16.24 +/- 0.68 3.760% * 11.6574% (0.53 0.02 0.02) = 4.262% kept HN LEU 73 - HA SER 13 17.11 +/- 1.19 2.814% * 12.4613% (0.57 0.02 0.02) = 3.410% kept HN LEU 73 - HA SER 37 15.80 +/- 0.33 4.354% * 6.6588% (0.30 0.02 0.02) = 2.820% kept HN VAL 42 - HA SER 13 18.33 +/- 1.45 1.919% * 12.4613% (0.57 0.02 0.02) = 2.325% kept Distance limit 3.27 A violated in 20 structures by 6.06 A, eliminated. Peak unassigned. Peak 2282 (7.91, 3.88, 64.19 ppm): 8 chemical-shift based assignments, quality = 0.828, support = 3.41, residual support = 25.4: O HN SER 37 - HB3 SER 37 2.66 +/- 0.39 99.986% * 97.3319% (0.83 3.41 25.42) = 100.000% kept HN SER 37 - QB SER 13 15.26 +/- 2.96 0.007% * 0.4375% (0.63 0.02 0.02) = 0.000% HN CYS 21 - QB SER 13 16.03 +/- 1.37 0.004% * 0.1657% (0.24 0.02 0.02) = 0.000% HN CYS 21 - HB3 SER 37 16.80 +/- 0.60 0.002% * 0.2165% (0.31 0.02 0.02) = 0.000% HN ILE 119 - HB3 SER 37 21.43 +/- 0.50 0.001% * 0.4818% (0.70 0.02 0.02) = 0.000% HN ILE 119 - QB SER 13 22.92 +/- 1.39 0.000% * 0.3687% (0.53 0.02 0.02) = 0.000% HN ILE 89 - HB3 SER 37 25.44 +/- 0.68 0.000% * 0.5654% (0.82 0.02 0.02) = 0.000% HN ILE 89 - QB SER 13 28.35 +/- 1.44 0.000% * 0.4327% (0.63 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 2283 (4.34, 1.92, 30.50 ppm): 8 chemical-shift based assignments, quality = 0.663, support = 0.0198, residual support = 0.0198: HA PHE 59 - HB3 GLU- 14 20.58 +/- 1.48 54.130% * 22.8936% (0.69 0.02 0.02) = 67.187% kept HA TRP 87 - HB3 GLU- 14 28.33 +/- 2.26 8.296% * 33.2545% (1.00 0.02 0.02) = 14.957% kept HA LEU 104 - HB3 GLU- 14 26.09 +/- 1.57 13.459% * 12.5086% (0.38 0.02 0.02) = 9.128% kept HA PHE 59 - HG3 MET 11 27.21 +/- 2.80 11.536% * 8.1279% (0.24 0.02 0.02) = 5.083% kept HA ASP- 113 - HB3 GLU- 14 30.51 +/- 1.43 5.097% * 5.1424% (0.15 0.02 0.02) = 1.421% kept HA TRP 87 - HG3 MET 11 37.47 +/- 3.33 1.686% * 11.8063% (0.35 0.02 0.02) = 1.079% kept HA LEU 104 - HG3 MET 11 32.75 +/- 3.17 4.024% * 4.4409% (0.13 0.02 0.02) = 0.969% HA ASP- 113 - HG3 MET 11 36.76 +/- 2.90 1.771% * 1.8257% (0.05 0.02 0.02) = 0.175% Distance limit 3.46 A violated in 20 structures by 15.26 A, eliminated. Peak unassigned. Peak 2285 (8.33, 1.92, 30.50 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 3.87, residual support = 48.0: O HN GLU- 14 - HB3 GLU- 14 3.02 +/- 0.30 99.814% * 97.8808% (0.92 3.87 48.00) = 100.000% kept HN GLU- 14 - HG3 MET 11 9.53 +/- 0.88 0.160% * 0.1797% (0.33 0.02 0.02) = 0.000% HN GLN 30 - HB3 GLU- 14 13.77 +/- 2.49 0.020% * 0.1870% (0.34 0.02 0.02) = 0.000% HE1 HIS 122 - HB3 GLU- 14 19.26 +/- 1.17 0.002% * 0.5435% (0.99 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 GLU- 14 22.37 +/- 1.83 0.001% * 0.5483% (1.00 0.02 0.02) = 0.000% HE1 HIS 122 - HG3 MET 11 25.35 +/- 3.59 0.001% * 0.1930% (0.35 0.02 0.02) = 0.000% HN GLN 30 - HG3 MET 11 22.77 +/- 3.48 0.001% * 0.0664% (0.12 0.02 0.02) = 0.000% HN LYS+ 99 - HG3 MET 11 29.14 +/- 3.39 0.000% * 0.1947% (0.36 0.02 0.02) = 0.000% HN ASP- 86 - HB3 GLU- 14 26.54 +/- 2.29 0.000% * 0.1525% (0.28 0.02 0.02) = 0.000% HN ASP- 86 - HG3 MET 11 35.94 +/- 3.38 0.000% * 0.0541% (0.10 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 2286 (8.34, 2.08, 30.50 ppm): 12 chemical-shift based assignments, quality = 0.487, support = 3.86, residual support = 48.0: O HN GLU- 14 - HB2 GLU- 14 3.12 +/- 0.60 99.690% * 96.9337% (0.49 3.86 48.00) = 99.999% kept HN GLU- 14 - HG2 MET 11 9.18 +/- 1.20 0.285% * 0.1883% (0.18 0.02 0.02) = 0.001% HN ASN 35 - HB2 GLU- 14 16.23 +/- 2.29 0.013% * 0.4247% (0.41 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 GLU- 14 19.23 +/- 1.57 0.004% * 0.6682% (0.65 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 GLU- 14 22.37 +/- 2.05 0.002% * 0.7501% (0.73 0.02 0.02) = 0.000% HN ASN 35 - HG2 MET 11 23.23 +/- 3.89 0.002% * 0.1590% (0.15 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 ARG+ 54 20.10 +/- 1.58 0.002% * 0.0983% (0.10 0.02 0.02) = 0.000% HE1 HIS 122 - HG2 MET 11 25.17 +/- 3.37 0.001% * 0.2502% (0.24 0.02 0.02) = 0.000% HN LYS+ 99 - HG2 MET 11 29.15 +/- 3.20 0.000% * 0.2809% (0.27 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 ARG+ 54 27.62 +/- 0.81 0.000% * 0.1103% (0.11 0.02 0.02) = 0.000% HN GLU- 14 - HB2 ARG+ 54 27.39 +/- 1.13 0.000% * 0.0739% (0.07 0.02 0.02) = 0.000% HN ASN 35 - HB2 ARG+ 54 30.23 +/- 1.02 0.000% * 0.0624% (0.06 0.02 0.02) = 0.000% Distance limit 3.59 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 = 2.58, residual support = 7.57: O HN GLY 16 - HA GLU- 15 2.60 +/- 0.22 99.988% * 96.9381% (0.97 2.58 7.57) = 100.000% kept HN GLY 16 - HA LEU 40 13.02 +/- 1.78 0.008% * 0.6087% (0.78 0.02 0.02) = 0.000% HN SER 117 - HA LEU 40 18.08 +/- 0.40 0.001% * 0.5050% (0.65 0.02 0.02) = 0.000% HN GLY 16 - HA ASN 35 16.12 +/- 2.14 0.002% * 0.1396% (0.18 0.02 0.02) = 0.000% HN SER 117 - HA GLU- 15 23.51 +/- 0.76 0.000% * 0.6245% (0.80 0.02 0.02) = 0.000% HN SER 82 - HA GLU- 15 23.59 +/- 0.82 0.000% * 0.5357% (0.69 0.02 0.02) = 0.000% HN SER 82 - HA LEU 40 23.10 +/- 0.31 0.000% * 0.4332% (0.56 0.02 0.02) = 0.000% HN SER 82 - HA ASN 35 22.46 +/- 0.28 0.000% * 0.0993% (0.13 0.02 0.02) = 0.000% HN SER 117 - HA ASN 35 24.68 +/- 0.45 0.000% * 0.1158% (0.15 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.01 A, kept. Peak 2290 (8.81, 4.13, 56.27 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 6.0, residual support = 103.9: O HN ASN 28 - HA ASN 28 2.78 +/- 0.02 99.999% * 99.6434% (0.84 6.00 103.93) = 100.000% kept HN ASN 69 - HA ASN 28 18.62 +/- 0.38 0.001% * 0.3566% (0.90 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 2291 (1.36, 4.13, 56.27 ppm): 16 chemical-shift based assignments, quality = 0.375, support = 2.55, residual support = 19.3: T HB2 LEU 31 - HA ASN 28 2.83 +/- 0.31 99.340% * 93.5437% (0.38 10.00 2.55 19.31) = 99.999% kept T QB ALA 84 - HA ASN 28 11.69 +/- 0.25 0.025% * 2.4869% (1.00 10.00 0.02 0.02) = 0.001% HB3 LEU 73 - HA ASN 28 8.13 +/- 0.40 0.206% * 0.0935% (0.38 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HA ASN 28 8.77 +/- 1.66 0.262% * 0.0621% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA ASN 28 10.39 +/- 0.53 0.054% * 0.2405% (0.97 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA ASN 28 9.87 +/- 0.44 0.068% * 0.1311% (0.53 1.00 0.02 1.47) = 0.000% HB3 ASP- 44 - HA ASN 28 13.74 +/- 0.50 0.010% * 0.1905% (0.76 1.00 0.02 0.02) = 0.000% HB VAL 42 - HA ASN 28 11.83 +/- 0.35 0.023% * 0.0769% (0.31 1.00 0.02 0.02) = 0.000% T QB ALA 124 - HA ASN 28 21.39 +/- 1.02 0.001% * 2.2353% (0.90 10.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ASN 28 16.48 +/- 0.86 0.003% * 0.1512% (0.61 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA ASN 28 16.92 +/- 1.47 0.004% * 0.1025% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA ASN 28 17.76 +/- 0.95 0.002% * 0.1612% (0.65 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA ASN 28 19.09 +/- 0.70 0.001% * 0.2492% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA ASN 28 22.16 +/- 1.18 0.001% * 0.0769% (0.31 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ASN 28 25.34 +/- 0.52 0.000% * 0.0769% (0.31 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ASN 28 27.75 +/- 0.57 0.000% * 0.1213% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.01 A, kept. Peak 2292 (0.79, 4.13, 56.27 ppm): 5 chemical-shift based assignments, quality = 0.607, support = 3.9, residual support = 19.3: HG LEU 31 - HA ASN 28 2.60 +/- 0.65 99.448% * 97.8130% (0.61 3.90 19.31) = 99.996% kept QD2 LEU 73 - HA ASN 28 7.45 +/- 0.34 0.548% * 0.6312% (0.76 0.02 0.02) = 0.004% QD1 ILE 56 - HA ASN 28 18.37 +/- 0.54 0.002% * 0.7971% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 121 - HA ASN 28 21.22 +/- 0.73 0.001% * 0.6312% (0.76 0.02 0.02) = 0.000% QD2 LEU 123 - HA ASN 28 21.19 +/- 0.69 0.001% * 0.1274% (0.15 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 2 structures by 0.06 A, kept. Peak 2293 (8.65, 3.96, 45.84 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 2.6, residual support = 5.2: O HN GLY 16 - HA2 GLY 16 2.90 +/- 0.02 99.999% * 98.8274% (0.97 2.60 5.20) = 100.000% kept HN SER 117 - HA2 GLY 16 21.38 +/- 1.04 0.001% * 0.6312% (0.80 0.02 0.02) = 0.000% HN SER 82 - HA2 GLY 16 26.32 +/- 0.78 0.000% * 0.5414% (0.69 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 2294 (7.70, 3.96, 45.84 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 3.48, residual support = 18.4: O HN GLN 17 - HA2 GLY 16 3.47 +/- 0.02 99.398% * 97.5811% (0.65 3.48 18.38) = 99.998% kept HD21 ASN 69 - HA2 GLY 16 10.52 +/- 2.49 0.528% * 0.3890% (0.45 0.02 0.02) = 0.002% HN ALA 61 - HA2 GLY 16 11.89 +/- 0.87 0.069% * 0.4223% (0.49 0.02 0.02) = 0.000% HE3 TRP 87 - HA2 GLY 16 25.53 +/- 1.66 0.001% * 0.6947% (0.80 0.02 0.02) = 0.000% HN TRP 27 - HA2 GLY 16 19.64 +/- 1.16 0.003% * 0.1339% (0.15 0.02 0.02) = 0.000% HN TRP 87 - HA2 GLY 16 26.60 +/- 1.21 0.001% * 0.4223% (0.49 0.02 0.02) = 0.000% HN ALA 91 - HA2 GLY 16 27.35 +/- 1.09 0.000% * 0.3567% (0.41 0.02 0.02) = 0.000% Distance limit 3.62 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 = 3.48, residual support = 18.4: O HN GLN 17 - HA1 GLY 16 3.21 +/- 0.02 99.426% * 97.5811% (0.65 3.48 18.38) = 99.998% kept HD21 ASN 69 - HA1 GLY 16 9.27 +/- 2.09 0.507% * 0.3890% (0.45 0.02 0.02) = 0.002% HN ALA 61 - HA1 GLY 16 11.12 +/- 0.71 0.063% * 0.4223% (0.49 0.02 0.02) = 0.000% HE3 TRP 87 - HA1 GLY 16 24.14 +/- 1.83 0.001% * 0.6947% (0.80 0.02 0.02) = 0.000% HN TRP 27 - HA1 GLY 16 18.96 +/- 1.39 0.003% * 0.1339% (0.15 0.02 0.02) = 0.000% HN TRP 87 - HA1 GLY 16 25.40 +/- 1.44 0.000% * 0.4223% (0.49 0.02 0.02) = 0.000% HN ALA 91 - HA1 GLY 16 26.36 +/- 1.27 0.000% * 0.3567% (0.41 0.02 0.02) = 0.000% Distance limit 3.82 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 2.29 +/- 0.02 100.000% * 97.5105% (0.57 2.60 5.20) = 100.000% kept HN SER 117 - HA1 GLY 16 20.07 +/- 0.97 0.000% * 0.4522% (0.34 0.02 0.02) = 0.000% HN SER 82 - HA1 GLY 16 25.53 +/- 1.08 0.000% * 1.3227% (1.00 0.02 0.02) = 0.000% HN ILE 103 - HA1 GLY 16 22.16 +/- 1.83 0.000% * 0.2624% (0.20 0.02 0.02) = 0.000% HN GLN 90 - HA1 GLY 16 26.48 +/- 1.69 0.000% * 0.4522% (0.34 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 2297 (1.80, 2.21, 33.80 ppm): 18 chemical-shift based assignments, quality = 0.584, support = 4.31, residual support = 83.7: O T HB3 GLN 17 - QG GLN 17 2.42 +/- 0.09 98.380% * 99.0943% (0.58 10.00 4.31 83.71) = 99.999% kept QB LYS+ 65 - QG GLN 17 6.73 +/- 1.30 0.656% * 0.1251% (0.74 1.00 0.02 0.02) = 0.001% HB2 LEU 71 - HB VAL 70 6.41 +/- 0.16 0.293% * 0.0260% (0.15 1.00 0.02 32.90) = 0.000% QB LYS+ 66 - HB VAL 70 6.10 +/- 0.65 0.509% * 0.0109% (0.06 1.00 0.02 0.02) = 0.000% T HB3 GLN 17 - HB VAL 70 11.19 +/- 1.00 0.012% * 0.2030% (0.12 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - QG GLN 17 11.09 +/- 1.26 0.016% * 0.1271% (0.75 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QG GLN 17 9.56 +/- 0.75 0.030% * 0.0533% (0.31 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HB VAL 70 8.67 +/- 0.27 0.048% * 0.0256% (0.15 1.00 0.02 0.02) = 0.000% HB VAL 41 - HB VAL 70 9.62 +/- 0.25 0.025% * 0.0066% (0.04 1.00 0.02 2.27) = 0.000% HB2 LYS+ 99 - HB VAL 70 10.15 +/- 0.95 0.021% * 0.0041% (0.02 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HB VAL 70 13.94 +/- 1.02 0.003% * 0.0238% (0.14 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QG GLN 17 18.05 +/- 1.26 0.001% * 0.0891% (0.52 1.00 0.02 0.02) = 0.000% HB VAL 41 - QG GLN 17 15.53 +/- 1.14 0.002% * 0.0323% (0.19 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QG GLN 17 20.32 +/- 1.21 0.000% * 0.1163% (0.69 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - QG GLN 17 18.47 +/- 0.95 0.001% * 0.0200% (0.12 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HB VAL 70 14.27 +/- 0.50 0.002% * 0.0041% (0.02 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HB VAL 70 19.01 +/- 0.90 0.000% * 0.0182% (0.11 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QG GLN 17 20.19 +/- 0.94 0.000% * 0.0200% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 2298 (7.70, 2.21, 33.80 ppm): 14 chemical-shift based assignments, quality = 0.494, support = 5.63, residual support = 83.7: HN GLN 17 - QG GLN 17 2.96 +/- 0.58 91.225% * 98.1180% (0.49 5.63 83.71) = 99.994% kept HD21 ASN 69 - HB VAL 70 5.23 +/- 1.02 8.146% * 0.0495% (0.07 0.02 26.27) = 0.005% HN ALA 61 - QG GLN 17 9.02 +/- 1.02 0.276% * 0.2624% (0.37 0.02 0.02) = 0.001% HN GLN 17 - HB VAL 70 8.72 +/- 0.98 0.260% * 0.0714% (0.10 0.02 0.02) = 0.000% HD21 ASN 69 - QG GLN 17 12.30 +/- 1.43 0.031% * 0.2417% (0.34 0.02 0.02) = 0.000% HN ALA 61 - HB VAL 70 11.20 +/- 0.55 0.049% * 0.0537% (0.08 0.02 0.02) = 0.000% HN TRP 27 - QG GLN 17 15.55 +/- 1.47 0.005% * 0.0832% (0.12 0.02 0.02) = 0.000% HE3 TRP 87 - QG GLN 17 21.76 +/- 0.97 0.001% * 0.4316% (0.61 0.02 0.02) = 0.000% HN TRP 87 - QG GLN 17 21.99 +/- 0.96 0.001% * 0.2624% (0.37 0.02 0.02) = 0.000% HN ALA 91 - QG GLN 17 22.00 +/- 0.94 0.001% * 0.2216% (0.31 0.02 0.02) = 0.000% HE3 TRP 87 - HB VAL 70 19.15 +/- 0.59 0.002% * 0.0884% (0.13 0.02 0.02) = 0.000% HN TRP 87 - HB VAL 70 21.58 +/- 0.47 0.001% * 0.0537% (0.08 0.02 0.02) = 0.000% HN TRP 27 - HB VAL 70 18.19 +/- 0.56 0.003% * 0.0170% (0.02 0.02 0.02) = 0.000% HN ALA 91 - HB VAL 70 23.72 +/- 1.10 0.001% * 0.0454% (0.06 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 2299 (8.27, 2.21, 33.80 ppm): 6 chemical-shift based assignments, quality = 0.763, support = 5.81, residual support = 51.1: HN VAL 18 - QG GLN 17 3.52 +/- 0.24 98.977% * 99.7451% (0.76 5.81 51.13) = 99.999% kept HN SER 13 - QG GLN 17 8.73 +/- 1.36 0.766% * 0.0766% (0.17 0.02 0.02) = 0.001% HN VAL 18 - HB VAL 70 10.02 +/- 0.71 0.225% * 0.0703% (0.16 0.02 0.02) = 0.000% HN GLU- 29 - QG GLN 17 16.24 +/- 1.70 0.012% * 0.0766% (0.17 0.02 0.02) = 0.000% HN SER 13 - HB VAL 70 16.54 +/- 1.52 0.012% * 0.0157% (0.03 0.02 0.02) = 0.000% HN GLU- 29 - HB VAL 70 17.53 +/- 0.34 0.007% * 0.0157% (0.03 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.01 A, kept. Peak 2300 (7.70, 1.79, 31.50 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 5.29, residual support = 83.7: O HN GLN 17 - HB3 GLN 17 2.98 +/- 0.36 99.865% * 98.3974% (0.65 5.29 83.71) = 100.000% kept HN ALA 61 - HB3 GLN 17 10.33 +/- 1.08 0.114% * 0.2798% (0.49 0.02 0.02) = 0.000% HD21 ASN 69 - HB3 GLN 17 13.75 +/- 1.69 0.017% * 0.2577% (0.45 0.02 0.02) = 0.000% HN TRP 27 - HB3 GLN 17 16.97 +/- 0.93 0.003% * 0.0887% (0.15 0.02 0.02) = 0.000% HE3 TRP 87 - HB3 GLN 17 24.12 +/- 0.82 0.000% * 0.4603% (0.80 0.02 0.02) = 0.000% HN TRP 87 - HB3 GLN 17 24.36 +/- 0.65 0.000% * 0.2798% (0.49 0.02 0.02) = 0.000% HN ALA 91 - HB3 GLN 17 24.51 +/- 0.96 0.000% * 0.2363% (0.41 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 2301 (8.27, 1.79, 31.50 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 5.47, residual support = 51.1: HN VAL 18 - HB3 GLN 17 3.73 +/- 0.04 99.331% * 99.8372% (1.00 5.47 51.13) = 99.999% kept HN SER 13 - HB3 GLN 17 9.86 +/- 1.77 0.659% * 0.0814% (0.22 0.02 0.02) = 0.001% HN GLU- 29 - HB3 GLN 17 17.73 +/- 1.37 0.010% * 0.0814% (0.22 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.05 A, kept. Peak 2302 (1.80, 4.42, 54.38 ppm): 9 chemical-shift based assignments, quality = 0.764, support = 4.0, residual support = 83.7: O T HB3 GLN 17 - HA GLN 17 2.79 +/- 0.29 98.043% * 99.4149% (0.76 10.00 4.00 83.71) = 99.998% kept QB LYS+ 65 - HA GLN 17 5.93 +/- 0.66 1.792% * 0.1255% (0.97 1.00 0.02 0.02) = 0.002% QB LYS+ 66 - HA GLN 17 8.71 +/- 0.34 0.125% * 0.0535% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HA GLN 17 11.11 +/- 0.84 0.032% * 0.1275% (0.98 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA GLN 17 18.52 +/- 1.29 0.002% * 0.0894% (0.69 1.00 0.02 0.02) = 0.000% HB VAL 41 - HA GLN 17 15.87 +/- 0.66 0.003% * 0.0324% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HA GLN 17 21.15 +/- 0.91 0.001% * 0.1167% (0.90 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HA GLN 17 18.82 +/- 0.95 0.001% * 0.0201% (0.15 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA GLN 17 20.82 +/- 0.79 0.001% * 0.0201% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.05 A, kept. Peak 2303 (1.80, 2.01, 31.84 ppm): 27 chemical-shift based assignments, quality = 0.185, support = 4.0, residual support = 83.7: O T HB3 GLN 17 - HB2 GLN 17 1.75 +/- 0.00 99.404% * 94.0226% (0.18 10.00 4.00 83.71) = 99.998% kept T HB3 GLN 17 - QB GLU- 15 6.12 +/- 0.37 0.059% * 1.0553% (0.21 10.00 0.02 0.70) = 0.001% QB LYS+ 66 - HB3 PRO 68 6.10 +/- 1.71 0.462% * 0.1269% (0.25 1.00 0.02 0.02) = 0.001% T HB3 GLN 17 - HB3 PRO 68 10.54 +/- 3.43 0.012% * 2.3590% (0.46 10.00 0.02 0.02) = 0.000% QB LYS+ 65 - HB3 PRO 68 7.51 +/- 1.17 0.025% * 0.2979% (0.59 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HB2 GLN 17 7.76 +/- 0.68 0.016% * 0.1187% (0.23 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - QB GLU- 15 9.26 +/- 1.44 0.008% * 0.1354% (0.27 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - QB GLU- 15 9.55 +/- 1.14 0.005% * 0.1333% (0.26 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HB3 PRO 68 12.01 +/- 0.53 0.001% * 0.3026% (0.59 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QB GLU- 15 10.32 +/- 1.00 0.003% * 0.0568% (0.11 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HB2 GLN 17 12.15 +/- 0.73 0.001% * 0.1206% (0.24 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HB2 GLN 17 10.94 +/- 0.35 0.002% * 0.0506% (0.10 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HB3 PRO 68 18.99 +/- 2.01 0.000% * 0.2768% (0.54 1.00 0.02 0.02) = 0.000% HB VAL 41 - QB GLU- 15 13.96 +/- 1.47 0.000% * 0.0344% (0.07 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HB3 PRO 68 15.53 +/- 2.12 0.000% * 0.0476% (0.09 1.00 0.02 0.02) = 0.000% HB VAL 41 - HB3 PRO 68 15.92 +/- 0.77 0.000% * 0.0770% (0.15 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QB GLU- 15 18.53 +/- 1.70 0.000% * 0.1238% (0.24 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HB2 GLN 17 18.87 +/- 1.42 0.000% * 0.0845% (0.17 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HB3 PRO 68 23.31 +/- 1.06 0.000% * 0.2120% (0.42 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - QB GLU- 15 16.25 +/- 1.34 0.000% * 0.0213% (0.04 1.00 0.02 0.02) = 0.000% HB VAL 41 - HB2 GLN 17 16.95 +/- 0.51 0.000% * 0.0307% (0.06 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HB2 GLN 17 22.50 +/- 0.80 0.000% * 0.1103% (0.22 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QB GLU- 15 22.01 +/- 1.03 0.000% * 0.0949% (0.19 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HB3 PRO 68 20.70 +/- 1.11 0.000% * 0.0476% (0.09 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QB GLU- 15 19.36 +/- 1.25 0.000% * 0.0213% (0.04 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HB2 GLN 17 20.61 +/- 0.88 0.000% * 0.0190% (0.04 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HB2 GLN 17 21.97 +/- 0.71 0.000% * 0.0190% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2304 (4.75, 2.01, 31.84 ppm): 3 chemical-shift based assignments, quality = 0.187, support = 2.96, residual support = 35.6: O HA PRO 68 - HB3 PRO 68 2.35 +/- 0.13 99.395% * 99.4311% (0.19 2.96 35.55) = 99.998% kept HA PRO 68 - QB GLU- 15 6.73 +/- 1.78 0.552% * 0.3008% (0.08 0.02 0.02) = 0.002% HA PRO 68 - HB2 GLN 17 10.29 +/- 2.85 0.053% * 0.2680% (0.07 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 2305 (8.27, 2.01, 31.84 ppm): 9 chemical-shift based assignments, quality = 0.241, support = 5.47, residual support = 51.1: HN VAL 18 - HB2 GLN 17 2.35 +/- 0.13 99.298% * 97.9601% (0.24 5.47 51.13) = 99.999% kept HN SER 13 - QB GLU- 15 6.41 +/- 1.20 0.589% * 0.0897% (0.06 0.02 0.02) = 0.001% HN VAL 18 - QB GLU- 15 8.11 +/- 0.35 0.064% * 0.4018% (0.27 0.02 0.02) = 0.000% HN VAL 18 - HB3 PRO 68 11.09 +/- 2.68 0.024% * 0.8982% (0.61 0.02 0.02) = 0.000% HN SER 13 - HB3 PRO 68 13.84 +/- 3.39 0.007% * 0.2004% (0.14 0.02 0.02) = 0.000% HN SER 13 - HB2 GLN 17 11.15 +/- 1.79 0.016% * 0.0799% (0.05 0.02 0.02) = 0.000% HN GLU- 29 - QB GLU- 15 15.07 +/- 1.67 0.002% * 0.0897% (0.06 0.02 0.02) = 0.000% HN GLU- 29 - HB2 GLN 17 17.46 +/- 0.89 0.001% * 0.0799% (0.05 0.02 0.02) = 0.000% HN GLU- 29 - HB3 PRO 68 22.02 +/- 1.32 0.000% * 0.2004% (0.14 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 2306 (8.28, 4.42, 54.38 ppm): 3 chemical-shift based assignments, quality = 0.835, support = 5.47, residual support = 51.1: O HN VAL 18 - HA GLN 17 2.56 +/- 0.06 99.999% * 99.7203% (0.84 5.47 51.13) = 100.000% kept HN GLU- 29 - HA GLN 17 18.13 +/- 0.86 0.001% * 0.2124% (0.49 0.02 0.02) = 0.000% HN ASP- 86 - HA GLN 17 24.07 +/- 0.54 0.000% * 0.0673% (0.15 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.00 A, kept. Peak 2307 (0.38, 4.42, 54.38 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 1.22, residual support = 2.45: T QB ALA 64 - HA GLN 17 2.85 +/- 0.36 99.855% * 97.4189% (0.69 10.00 1.22 2.45) = 99.998% kept T QG1 VAL 42 - HA GLN 17 8.94 +/- 0.62 0.140% * 1.1287% (0.49 10.00 0.02 0.02) = 0.002% T QB ALA 47 - HA GLN 17 16.68 +/- 1.09 0.003% * 1.4065% (0.61 10.00 0.02 0.02) = 0.000% HG2 LYS+ 112 - HA GLN 17 17.95 +/- 1.13 0.002% * 0.0459% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.07 A, kept. Peak 2308 (8.28, 1.96, 32.56 ppm): 3 chemical-shift based assignments, quality = 0.835, support = 4.99, residual support = 78.2: O HN VAL 18 - HB VAL 18 2.64 +/- 0.45 99.996% * 99.6934% (0.84 4.99 78.23) = 100.000% kept HN GLU- 29 - HB VAL 18 16.15 +/- 0.63 0.003% * 0.2328% (0.49 0.02 0.02) = 0.000% HN ASP- 86 - HB VAL 18 20.29 +/- 1.26 0.001% * 0.0738% (0.15 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 1 structures by 0.10 A, kept. Peak 2309 (2.84, 4.00, 62.64 ppm): 3 chemical-shift based assignments, quality = 0.487, support = 1.5, residual support = 6.25: T HB2 PHE 72 - HA VAL 18 2.75 +/- 0.58 98.119% * 99.1293% (0.49 10.00 1.50 6.25) = 99.995% kept HA ALA 64 - HA VAL 18 5.59 +/- 0.48 1.879% * 0.2662% (0.98 1.00 0.02 8.61) = 0.005% T HB3 ASN 35 - HA VAL 18 17.56 +/- 0.54 0.002% * 0.6045% (0.22 10.00 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 2310 (8.94, 4.00, 62.64 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 4.82, residual support = 22.3: O HN ILE 19 - HA VAL 18 2.24 +/- 0.05 99.191% * 98.8315% (0.73 4.82 22.31) = 99.996% kept HN LEU 73 - HA VAL 18 5.14 +/- 0.43 0.781% * 0.5214% (0.92 0.02 0.02) = 0.004% HN VAL 42 - HA VAL 18 8.87 +/- 0.46 0.028% * 0.5214% (0.92 0.02 0.02) = 0.000% HN LYS+ 106 - HA VAL 18 17.64 +/- 0.56 0.000% * 0.1257% (0.22 0.02 0.02) = 0.000% Distance limit 2.73 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 = 0.516, support = 0.0197, residual support = 0.788: HG LEU 73 - QG1 VAL 18 5.72 +/- 0.92 39.934% * 8.7275% (0.61 0.02 0.02) = 66.380% kept QB ALA 61 - QG1 VAL 18 5.21 +/- 0.92 53.747% * 2.2202% (0.15 0.02 3.40) = 22.727% kept HG LEU 67 - QG1 VAL 18 10.09 +/- 1.41 1.506% * 14.3572% (1.00 0.02 0.02) = 4.117% kept HG LEU 40 - QG1 VAL 18 11.27 +/- 1.45 0.582% * 14.2618% (0.99 0.02 0.02) = 1.580% kept HB3 LEU 115 - QG1 VAL 18 11.14 +/- 0.72 0.508% * 14.2618% (0.99 0.02 0.02) = 1.380% kept QG LYS+ 66 - QG1 VAL 18 9.63 +/- 0.63 1.126% * 5.9156% (0.41 0.02 0.02) = 1.269% kept HB3 LEU 67 - QG1 VAL 18 9.64 +/- 1.23 1.682% * 3.5880% (0.25 0.02 0.02) = 1.149% kept HB3 LEU 40 - QG1 VAL 18 11.42 +/- 1.16 0.502% * 6.4511% (0.45 0.02 0.02) = 0.617% HG LEU 115 - QG1 VAL 18 12.54 +/- 0.95 0.246% * 9.8840% (0.69 0.02 0.02) = 0.463% QB ALA 120 - QG1 VAL 18 13.61 +/- 0.57 0.145% * 9.8840% (0.69 0.02 0.02) = 0.273% HG2 LYS+ 102 - QG1 VAL 18 18.82 +/- 1.57 0.023% * 10.4487% (0.73 0.02 0.02) = 0.045% Distance limit 2.82 A violated in 20 structures by 1.65 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 = 11.3: T QB ALA 34 - QG1 VAL 41 1.83 +/- 0.06 99.919% * 97.8928% (0.49 10.00 2.96 11.32) = 100.000% kept T QB ALA 34 - QG2 VAL 18 10.05 +/- 0.40 0.004% * 0.7481% (0.37 10.00 0.02 0.02) = 0.000% QG2 ILE 56 - QG2 VAL 18 7.31 +/- 0.76 0.030% * 0.0474% (0.24 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - QG1 VAL 41 7.56 +/- 0.53 0.023% * 0.0352% (0.18 1.00 0.02 0.02) = 0.000% T QG2 ILE 56 - QG1 VAL 41 13.57 +/- 0.75 0.001% * 0.6207% (0.31 10.00 0.02 0.02) = 0.000% QG2 THR 77 - QG2 VAL 18 10.16 +/- 0.77 0.004% * 0.0932% (0.46 1.00 0.02 0.02) = 0.000% QG2 THR 23 - QG2 VAL 18 12.69 +/- 0.53 0.001% * 0.1284% (0.64 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QG1 VAL 41 13.28 +/- 0.23 0.001% * 0.1220% (0.61 1.00 0.02 0.02) = 0.000% QG2 THR 23 - QG1 VAL 41 14.30 +/- 0.33 0.000% * 0.1680% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 34 - QD2 LEU 104 8.11 +/- 0.28 0.014% * 0.0053% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 88 - QG1 VAL 41 14.63 +/- 0.37 0.000% * 0.0501% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 88 - QG2 VAL 18 16.25 +/- 0.69 0.000% * 0.0383% (0.19 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - QD2 LEU 104 11.40 +/- 0.79 0.002% * 0.0019% (0.01 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - QG2 VAL 18 18.49 +/- 0.65 0.000% * 0.0269% (0.13 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD2 LEU 104 15.39 +/- 0.37 0.000% * 0.0066% (0.03 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - QD2 LEU 104 14.03 +/- 0.65 0.001% * 0.0033% (0.02 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD2 LEU 104 15.30 +/- 0.48 0.000% * 0.0027% (0.01 1.00 0.02 0.02) = 0.000% QG2 THR 23 - QD2 LEU 104 19.57 +/- 0.40 0.000% * 0.0090% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.47 A violated in 0 structures by 0.00 A, kept. Peak 2313 (1.82, 0.76, 22.78 ppm): 30 chemical-shift based assignments, quality = 0.835, support = 3.62, residual support = 70.2: O T HB VAL 41 - QG1 VAL 41 2.13 +/- 0.01 87.578% * 97.9411% (0.84 10.00 3.62 70.19) = 99.998% kept HB2 LEU 71 - QG1 VAL 41 4.56 +/- 0.31 0.998% * 0.0805% (0.69 1.00 0.02 4.00) = 0.001% QB LYS+ 102 - QD2 LEU 104 3.34 +/- 0.59 9.833% * 0.0053% (0.04 1.00 0.02 0.28) = 0.001% QB LYS+ 65 - QG2 VAL 18 5.76 +/- 0.77 0.335% * 0.0651% (0.55 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QG1 VAL 41 6.57 +/- 0.95 0.141% * 0.0979% (0.84 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QG1 VAL 41 6.34 +/- 0.42 0.140% * 0.0805% (0.69 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QG2 VAL 18 5.12 +/- 0.55 0.556% * 0.0177% (0.15 1.00 0.02 51.13) = 0.000% QB LYS+ 66 - QG2 VAL 18 7.91 +/- 0.66 0.039% * 0.0865% (0.74 1.00 0.02 0.02) = 0.000% T HB VAL 41 - QD2 LEU 104 7.26 +/- 0.56 0.063% * 0.0526% (0.04 10.00 0.02 0.02) = 0.000% T HB VAL 41 - QG2 VAL 18 12.22 +/- 0.38 0.003% * 0.7485% (0.64 10.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD2 LEU 104 5.67 +/- 0.48 0.271% * 0.0043% (0.04 1.00 0.02 39.03) = 0.000% HB2 LEU 71 - QG2 VAL 18 9.08 +/- 0.47 0.016% * 0.0616% (0.52 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QG2 VAL 18 11.78 +/- 1.02 0.004% * 0.0878% (0.75 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QG1 VAL 41 11.99 +/- 0.37 0.003% * 0.1132% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - QG1 VAL 41 14.07 +/- 0.25 0.001% * 0.0851% (0.73 1.00 0.02 0.02) = 0.000% HG LEU 123 - QG2 VAL 18 12.75 +/- 0.80 0.002% * 0.0368% (0.31 1.00 0.02 0.02) = 0.000% HG LEU 123 - QG1 VAL 41 13.80 +/- 0.76 0.001% * 0.0482% (0.41 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QG2 VAL 18 13.72 +/- 0.87 0.001% * 0.0368% (0.31 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QG2 VAL 18 15.61 +/- 0.60 0.001% * 0.0616% (0.52 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QG1 VAL 41 17.80 +/- 0.31 0.000% * 0.1149% (0.98 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QG2 VAL 18 16.79 +/- 0.57 0.000% * 0.0748% (0.64 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - QD2 LEU 104 10.48 +/- 0.33 0.006% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QG1 VAL 41 14.68 +/- 0.98 0.001% * 0.0232% (0.20 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QD2 LEU 104 12.22 +/- 0.61 0.003% * 0.0061% (0.05 1.00 0.02 0.02) = 0.000% HG LEU 123 - QD2 LEU 104 11.72 +/- 0.59 0.003% * 0.0026% (0.02 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QG1 VAL 41 20.63 +/- 0.70 0.000% * 0.0482% (0.41 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - QD2 LEU 104 15.50 +/- 0.53 0.001% * 0.0046% (0.04 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QD2 LEU 104 17.88 +/- 0.36 0.000% * 0.0062% (0.05 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QD2 LEU 104 20.42 +/- 0.85 0.000% * 0.0026% (0.02 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QD2 LEU 104 19.19 +/- 0.79 0.000% * 0.0012% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 2.56 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 = 0.584, support = 2.52, residual support = 8.95: HB3 LEU 40 - QG1 VAL 41 5.03 +/- 0.14 7.279% * 83.6994% (0.46 3.83 13.91) = 63.917% kept HG2 LYS+ 65 - QG2 VAL 18 5.22 +/- 1.71 34.217% * 8.5114% (0.76 0.24 0.02) = 30.555% kept HB2 LYS+ 74 - QG2 VAL 18 4.23 +/- 1.38 55.739% * 0.9354% (0.99 0.02 0.99) = 5.470% kept QG2 THR 26 - QG2 VAL 18 9.68 +/- 0.47 0.144% * 0.7883% (0.84 0.02 0.02) = 0.012% HB3 LEU 40 - QD2 LEU 104 7.41 +/- 1.04 1.239% * 0.0880% (0.09 0.02 0.02) = 0.011% QD LYS+ 66 - QG2 VAL 18 9.12 +/- 0.84 0.239% * 0.2913% (0.31 0.02 0.02) = 0.007% HD2 LYS+ 121 - QD2 LEU 104 8.00 +/- 0.92 0.562% * 0.0996% (0.11 0.02 0.02) = 0.006% QG2 THR 26 - QG1 VAL 41 10.60 +/- 0.26 0.083% * 0.6025% (0.64 0.02 0.02) = 0.005% HB3 LEU 40 - QG2 VAL 18 11.37 +/- 1.17 0.066% * 0.5724% (0.61 0.02 0.02) = 0.004% HD2 LYS+ 121 - QG1 VAL 41 11.91 +/- 1.50 0.054% * 0.4955% (0.52 0.02 0.02) = 0.003% HG LEU 115 - QG2 VAL 18 11.49 +/- 0.81 0.057% * 0.3542% (0.38 0.02 0.02) = 0.002% HB2 LYS+ 74 - QG1 VAL 41 13.03 +/- 0.43 0.024% * 0.7149% (0.76 0.02 0.02) = 0.002% HD2 LYS+ 121 - QG2 VAL 18 13.77 +/- 1.23 0.020% * 0.6483% (0.69 0.02 0.02) = 0.001% QB ALA 120 - QG2 VAL 18 12.54 +/- 0.53 0.031% * 0.3542% (0.38 0.02 0.02) = 0.001% QB ALA 120 - QD2 LEU 104 9.70 +/- 0.49 0.150% * 0.0544% (0.06 0.02 0.02) = 0.001% QB ALA 120 - QG1 VAL 41 12.95 +/- 0.48 0.026% * 0.2707% (0.29 0.02 0.02) = 0.001% HG2 LYS+ 65 - QG1 VAL 41 15.63 +/- 0.74 0.008% * 0.5512% (0.58 0.02 0.02) = 0.000% QD LYS+ 66 - QG1 VAL 41 14.19 +/- 0.53 0.015% * 0.2226% (0.24 0.02 0.02) = 0.000% HG LEU 115 - QG1 VAL 41 16.56 +/- 0.75 0.006% * 0.2707% (0.29 0.02 0.02) = 0.000% QG2 THR 26 - QD2 LEU 104 16.22 +/- 0.34 0.006% * 0.1211% (0.13 0.02 0.02) = 0.000% QD LYS+ 66 - QD2 LEU 104 14.17 +/- 0.70 0.015% * 0.0448% (0.05 0.02 0.02) = 0.000% HG LEU 115 - QD2 LEU 104 14.75 +/- 0.69 0.012% * 0.0544% (0.06 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD2 LEU 104 17.18 +/- 0.58 0.004% * 0.1437% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD2 LEU 104 17.85 +/- 0.79 0.004% * 0.1108% (0.12 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 1 structures by 0.46 A, kept. Peak 2315 (3.75, 0.75, 22.78 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 0.987, residual support = 3.4: T HA ALA 61 - QG2 VAL 18 2.77 +/- 0.60 99.602% * 97.7273% (0.87 10.00 0.99 3.40) = 99.999% kept HD2 PRO 68 - QG2 VAL 18 9.71 +/- 1.01 0.097% * 0.2238% (0.98 1.00 0.02 0.02) = 0.000% T HA ALA 61 - QG1 VAL 41 14.45 +/- 0.50 0.007% * 1.5133% (0.66 10.00 0.02 0.02) = 0.000% HD2 PRO 68 - QG1 VAL 41 11.42 +/- 1.04 0.054% * 0.1710% (0.75 1.00 0.02 0.02) = 0.000% HD3 PRO 58 - QG2 VAL 18 8.61 +/- 0.33 0.177% * 0.0452% (0.20 1.00 0.02 0.02) = 0.000% HA VAL 24 - QG2 VAL 18 13.77 +/- 0.56 0.013% * 0.1111% (0.49 1.00 0.02 0.02) = 0.000% HA VAL 24 - QG1 VAL 41 12.94 +/- 0.32 0.016% * 0.0849% (0.37 1.00 0.02 0.02) = 0.000% HD2 PRO 68 - QD2 LEU 104 13.05 +/- 1.37 0.026% * 0.0344% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 61 - QD2 LEU 104 16.84 +/- 0.56 0.003% * 0.0304% (0.13 1.00 0.02 0.02) = 0.000% HD3 PRO 58 - QG1 VAL 41 17.63 +/- 0.69 0.002% * 0.0345% (0.15 1.00 0.02 0.02) = 0.000% HA VAL 24 - QD2 LEU 104 18.71 +/- 0.46 0.002% * 0.0171% (0.07 1.00 0.02 0.02) = 0.000% HD3 PRO 58 - QD2 LEU 104 17.79 +/- 0.59 0.002% * 0.0069% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 2 structures by 0.26 A, kept. Peak 2316 (4.86, 0.76, 22.78 ppm): 9 chemical-shift based assignments, quality = 0.647, support = 4.0, residual support = 70.2: O T HA VAL 41 - QG1 VAL 41 2.74 +/- 0.14 98.882% * 98.8372% (0.65 10.00 4.00 70.19) = 99.999% kept T HA VAL 41 - QG2 VAL 18 10.50 +/- 0.40 0.033% * 0.7553% (0.49 10.00 0.02 0.02) = 0.000% HA PHE 45 - QG2 VAL 18 8.56 +/- 0.88 0.133% * 0.1165% (0.76 1.00 0.02 0.02) = 0.000% T HA VAL 41 - QD2 LEU 104 8.64 +/- 0.25 0.104% * 0.0531% (0.03 10.00 0.02 0.02) = 0.000% HA HIS 122 - QG1 VAL 41 9.35 +/- 0.67 0.074% * 0.0425% (0.28 1.00 0.02 0.02) = 0.000% HA HIS 122 - QD2 LEU 104 6.59 +/- 0.64 0.752% * 0.0023% (0.01 1.00 0.02 0.02) = 0.000% HA PHE 45 - QG1 VAL 41 12.81 +/- 0.20 0.010% * 0.1524% (1.00 1.00 0.02 0.02) = 0.000% HA HIS 122 - QG2 VAL 18 13.04 +/- 0.84 0.009% * 0.0325% (0.21 1.00 0.02 0.02) = 0.000% HA PHE 45 - QD2 LEU 104 15.80 +/- 0.25 0.003% * 0.0082% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 2317 (7.29, 0.86, 22.91 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 0.75, residual support = 3.09: QD PHE 60 - QG1 VAL 18 3.26 +/- 0.68 99.126% * 95.5540% (1.00 0.75 3.09) = 99.989% kept HN LYS+ 66 - QG1 VAL 18 8.76 +/- 0.57 0.370% * 1.7503% (0.69 0.02 0.02) = 0.007% QE PHE 59 - QG1 VAL 18 8.87 +/- 1.17 0.463% * 0.5673% (0.22 0.02 0.02) = 0.003% HN LYS+ 81 - QG1 VAL 18 13.47 +/- 0.60 0.041% * 2.1284% (0.84 0.02 0.02) = 0.001% Distance limit 2.98 A violated in 6 structures by 0.41 A, kept. Peak 2318 (8.26, 0.86, 22.91 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 5.49, residual support = 78.2: HN VAL 18 - QG1 VAL 18 3.53 +/- 0.24 99.949% * 99.8233% (0.92 5.49 78.23) = 100.000% kept HN SER 13 - QG1 VAL 18 13.29 +/- 1.55 0.051% * 0.1767% (0.45 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.11 A, kept. Peak 2319 (8.45, 0.86, 22.91 ppm): 4 chemical-shift based assignments, quality = 0.309, support = 0.987, residual support = 0.986: HN LYS+ 74 - QG1 VAL 18 3.43 +/- 0.43 99.232% * 88.9046% (0.31 0.99 0.99) = 99.963% kept HN THR 46 - QG1 VAL 18 7.91 +/- 0.83 0.719% * 4.2382% (0.73 0.02 0.02) = 0.035% HN MET 92 - QG1 VAL 18 13.16 +/- 1.57 0.038% * 5.2344% (0.90 0.02 0.02) = 0.002% HN ASP- 113 - QG1 VAL 18 16.32 +/- 0.64 0.010% * 1.6228% (0.28 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 2 structures by 0.20 A, kept. Peak 2320 (8.92, 0.86, 22.91 ppm): 3 chemical-shift based assignments, quality = 0.835, support = 4.82, residual support = 22.3: HN ILE 19 - QG1 VAL 18 2.59 +/- 0.30 88.631% * 99.8037% (0.84 4.82 22.31) = 99.987% kept HN LEU 73 - QG1 VAL 18 4.16 +/- 1.21 11.271% * 0.0981% (0.20 0.02 0.02) = 0.013% HN VAL 42 - QG1 VAL 18 8.14 +/- 1.23 0.099% * 0.0981% (0.20 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 2321 (7.28, 0.75, 22.78 ppm): 15 chemical-shift based assignments, quality = 0.801, support = 2.34, residual support = 3.09: QD PHE 60 - QG2 VAL 18 2.95 +/- 0.26 98.179% * 94.9517% (0.80 2.34 3.09) = 99.986% kept HN LYS+ 66 - QG2 VAL 18 6.88 +/- 0.79 1.051% * 0.9921% (0.98 0.02 0.02) = 0.011% QE PHE 59 - QG2 VAL 18 8.28 +/- 0.64 0.249% * 0.5730% (0.57 0.02 0.02) = 0.002% HN PHE 59 - QG2 VAL 18 7.96 +/- 0.39 0.306% * 0.2253% (0.22 0.02 0.02) = 0.001% QD PHE 60 - QG1 VAL 41 11.21 +/- 0.78 0.041% * 0.6194% (0.61 0.02 0.02) = 0.000% QE PHE 59 - QG1 VAL 41 10.92 +/- 0.56 0.045% * 0.4379% (0.43 0.02 0.02) = 0.000% HN LYS+ 66 - QG1 VAL 41 13.43 +/- 0.32 0.013% * 0.7582% (0.75 0.02 0.02) = 0.000% QE PHE 59 - QD2 LEU 104 9.96 +/- 0.43 0.078% * 0.0881% (0.09 0.02 0.02) = 0.000% HN LYS+ 81 - QG2 VAL 18 15.26 +/- 0.82 0.006% * 0.4538% (0.45 0.02 0.02) = 0.000% QD PHE 60 - QD2 LEU 104 13.36 +/- 0.89 0.014% * 0.1245% (0.12 0.02 0.02) = 0.000% HN LYS+ 66 - QD2 LEU 104 14.75 +/- 0.66 0.007% * 0.1525% (0.15 0.02 0.02) = 0.000% HN LYS+ 81 - QG1 VAL 41 17.67 +/- 0.32 0.002% * 0.3468% (0.34 0.02 0.02) = 0.000% HN PHE 59 - QG1 VAL 41 16.24 +/- 0.66 0.004% * 0.1722% (0.17 0.02 0.02) = 0.000% HN PHE 59 - QD2 LEU 104 16.25 +/- 0.54 0.004% * 0.0346% (0.03 0.02 0.02) = 0.000% HN LYS+ 81 - QD2 LEU 104 22.01 +/- 0.44 0.001% * 0.0697% (0.07 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.06 A, kept. Peak 2322 (8.28, 0.75, 22.78 ppm): 12 chemical-shift based assignments, quality = 0.607, support = 5.27, residual support = 78.2: HN VAL 18 - QG2 VAL 18 2.18 +/- 0.54 99.902% * 98.1470% (0.61 5.27 78.23) = 100.000% kept HN GLU- 29 - QG1 VAL 41 10.22 +/- 0.21 0.021% * 0.3406% (0.55 0.02 0.02) = 0.000% HN GLN 30 - QG1 VAL 41 8.81 +/- 0.22 0.053% * 0.1169% (0.19 0.02 0.02) = 0.000% HN GLU- 29 - QG2 VAL 18 14.06 +/- 0.47 0.004% * 0.4456% (0.73 0.02 0.02) = 0.000% HN GLN 30 - QG2 VAL 18 12.08 +/- 0.46 0.009% * 0.1530% (0.25 0.02 0.02) = 0.000% HN VAL 18 - QG1 VAL 41 13.58 +/- 0.34 0.004% * 0.2845% (0.46 0.02 0.02) = 0.000% HN ASP- 86 - QG1 VAL 41 14.77 +/- 0.29 0.002% * 0.1447% (0.24 0.02 0.02) = 0.000% HN ASP- 86 - QG2 VAL 18 16.95 +/- 0.82 0.001% * 0.1894% (0.31 0.02 0.02) = 0.000% HN GLU- 29 - QD2 LEU 104 17.18 +/- 0.48 0.001% * 0.0685% (0.11 0.02 0.02) = 0.000% HN VAL 18 - QD2 LEU 104 17.64 +/- 0.67 0.001% * 0.0572% (0.09 0.02 0.02) = 0.000% HN GLN 30 - QD2 LEU 104 15.88 +/- 0.42 0.002% * 0.0235% (0.04 0.02 0.02) = 0.000% HN ASP- 86 - QD2 LEU 104 17.82 +/- 0.55 0.001% * 0.0291% (0.05 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.02 A, kept. Peak 2324 (8.99, 0.76, 22.78 ppm): 6 chemical-shift based assignments, quality = 0.135, support = 4.18, residual support = 70.2: HN VAL 41 - QG1 VAL 41 1.97 +/- 0.15 99.862% * 98.3626% (0.14 4.18 70.19) = 100.000% kept HN VAL 41 - QD2 LEU 104 6.39 +/- 0.28 0.099% * 0.0253% (0.01 0.02 0.02) = 0.000% HN LYS+ 106 - QG1 VAL 41 11.26 +/- 0.31 0.003% * 0.6888% (0.20 0.02 0.02) = 0.000% HN LYS+ 106 - QD2 LEU 104 7.64 +/- 0.06 0.032% * 0.0370% (0.01 0.02 0.02) = 0.000% HN VAL 41 - QG2 VAL 18 12.17 +/- 0.47 0.002% * 0.3600% (0.10 0.02 0.02) = 0.000% HN LYS+ 106 - QG2 VAL 18 14.47 +/- 0.40 0.001% * 0.5264% (0.15 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 2325 (6.61, 0.60, 22.78 ppm): 4 chemical-shift based assignments, quality = 0.357, support = 5.38, residual support = 87.4: HN VAL 83 - QG1 VAL 83 2.38 +/- 0.49 99.802% * 98.5467% (0.36 5.38 87.41) = 100.000% kept HE22 GLN 30 - QG1 VAL 83 7.97 +/- 1.28 0.189% * 0.1763% (0.17 0.02 0.02) = 0.000% HN CYS 50 - QG1 VAL 83 14.61 +/- 0.94 0.004% * 0.7727% (0.75 0.02 0.02) = 0.000% HN TRP 49 - QG1 VAL 83 13.44 +/- 0.39 0.005% * 0.5043% (0.49 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.04 A, kept. Peak 2326 (1.09, 0.60, 22.78 ppm): 5 chemical-shift based assignments, quality = 0.456, support = 0.85, residual support = 0.95: QG2 VAL 24 - QG1 VAL 83 2.65 +/- 0.64 63.026% * 46.8516% (0.46 1.00 0.95 0.95) = 73.371% kept QG1 VAL 24 - QG1 VAL 83 3.14 +/- 1.09 36.968% * 28.9873% (0.46 1.00 0.59 0.95) = 26.627% kept T QG1 VAL 107 - QG1 VAL 83 13.13 +/- 0.35 0.004% * 16.3243% (0.75 10.00 0.02 0.02) = 0.002% T HG LEU 63 - QG1 VAL 83 15.81 +/- 0.54 0.001% * 7.0631% (0.33 10.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - QG1 VAL 83 21.44 +/- 0.99 0.000% * 0.7737% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.01 A, kept. Peak 2327 (10.23, 0.60, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2328 (2.36, 4.18, 60.49 ppm): 6 chemical-shift based assignments, quality = 0.481, support = 0.02, residual support = 0.02: QG GLU- 79 - HA ILE 19 11.48 +/- 0.53 75.257% * 3.1869% (0.15 1.00 0.02 0.02) = 31.656% kept T HG3 GLU- 25 - HA ILE 19 17.35 +/- 0.39 6.453% * 27.9530% (0.14 10.00 0.02 0.02) = 23.808% kept HB2 PRO 58 - HA ILE 19 16.83 +/- 0.71 7.908% * 19.0666% (0.92 1.00 0.02 0.02) = 19.902% kept HB3 PHE 97 - HA ILE 19 17.00 +/- 0.73 7.479% * 19.0666% (0.92 1.00 0.02 0.02) = 18.822% kept HB2 GLU- 100 - HA ILE 19 21.79 +/- 0.61 1.685% * 14.1878% (0.69 1.00 0.02 0.02) = 3.156% kept HB2 GLN 116 - HA ILE 19 22.94 +/- 0.63 1.217% * 16.5389% (0.80 1.00 0.02 0.02) = 2.656% kept Distance limit 3.66 A violated in 20 structures by 7.28 A, eliminated. Peak unassigned. Peak 2330 (8.72, 4.18, 60.49 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 5.05, residual support = 25.6: O HN ALA 20 - HA ILE 19 2.28 +/- 0.05 99.996% * 99.7481% (0.73 5.05 25.57) = 100.000% kept HN PHE 45 - HA ILE 19 12.67 +/- 0.42 0.004% * 0.1679% (0.31 0.02 0.02) = 0.000% HN ALA 110 - HA ILE 19 19.56 +/- 0.57 0.000% * 0.0839% (0.15 0.02 0.02) = 0.000% Distance limit 2.55 A violated in 0 structures by 0.00 A, kept. Peak 2331 (8.93, 4.18, 60.49 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 6.51, residual support = 168.8: O HN ILE 19 - HA ILE 19 2.89 +/- 0.03 99.474% * 99.6215% (0.98 6.51 168.83) = 99.999% kept HN LEU 73 - HA ILE 19 7.03 +/- 0.26 0.491% * 0.1892% (0.61 0.02 5.43) = 0.001% HN VAL 42 - HA ILE 19 10.89 +/- 0.29 0.035% * 0.1892% (0.61 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 2332 (5.57, 2.00, 37.78 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 2.0, residual support = 5.43: HA LEU 73 - HB ILE 19 2.93 +/- 0.29 100.000% *100.0000% (0.95 2.00 5.43) = 100.000% kept Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 2333 (8.94, 2.00, 37.78 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 5.73, residual support = 168.8: O HN ILE 19 - HB ILE 19 2.15 +/- 0.13 99.397% * 98.8218% (0.65 5.73 168.83) = 99.997% kept HN LEU 73 - HB ILE 19 5.14 +/- 0.28 0.571% * 0.5149% (0.97 0.02 5.43) = 0.003% HN VAL 42 - HB ILE 19 8.26 +/- 0.29 0.032% * 0.5149% (0.97 0.02 0.02) = 0.000% HN LYS+ 106 - HB ILE 19 18.95 +/- 0.35 0.000% * 0.1484% (0.28 0.02 0.02) = 0.000% Distance limit 3.14 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 = 168.8: O HG13 ILE 19 - QG2 ILE 19 3.03 +/- 0.09 97.747% * 93.0199% (0.28 4.89 168.83) = 99.983% kept QB ALA 34 - QG2 ILE 19 7.31 +/- 0.40 0.549% * 1.3550% (0.99 0.02 0.02) = 0.008% QG2 THR 23 - QG2 ILE 19 7.94 +/- 0.40 0.315% * 1.0448% (0.76 0.02 0.02) = 0.004% QG2 THR 39 - QG2 ILE 19 8.30 +/- 0.39 0.253% * 0.8292% (0.61 0.02 0.02) = 0.002% HG2 LYS+ 74 - QG2 ILE 19 6.60 +/- 0.53 1.065% * 0.1850% (0.14 0.02 9.67) = 0.002% QG2 ILE 56 - QG2 ILE 19 11.01 +/- 0.81 0.047% * 1.3400% (0.98 0.02 0.02) = 0.001% QB ALA 91 - QG2 ILE 19 13.76 +/- 0.42 0.012% * 0.8292% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 38 - QG2 ILE 19 15.54 +/- 0.45 0.006% * 1.1859% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 99 - QG2 ILE 19 15.10 +/- 0.82 0.007% * 0.2109% (0.15 0.02 0.02) = 0.000% Distance limit 3.25 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 = 0.945, support = 5.42, residual support = 168.7: O HG12 ILE 19 - QG2 ILE 19 2.93 +/- 0.10 79.836% * 96.7527% (0.95 1.00 5.43 168.83) = 99.951% kept HG LEU 73 - QG2 ILE 19 4.01 +/- 0.46 14.574% * 0.1983% (0.53 1.00 0.02 5.43) = 0.037% HB3 LYS+ 74 - QG2 ILE 19 4.77 +/- 0.48 5.131% * 0.1415% (0.38 1.00 0.02 9.67) = 0.009% HG LEU 80 - QG2 ILE 19 8.10 +/- 0.67 0.199% * 0.3736% (0.99 1.00 0.02 0.02) = 0.001% QB ALA 61 - QG2 ILE 19 9.33 +/- 0.47 0.082% * 0.3694% (0.98 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QG2 ILE 19 9.03 +/- 0.43 0.097% * 0.2134% (0.57 1.00 0.02 0.02) = 0.000% T QB LEU 98 - QG2 ILE 19 10.91 +/- 0.44 0.031% * 0.6601% (0.18 10.00 0.02 0.02) = 0.000% HB3 LEU 67 - QG2 ILE 19 11.38 +/- 0.93 0.028% * 0.3380% (0.90 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - QG2 ILE 19 12.93 +/- 0.49 0.011% * 0.2737% (0.73 1.00 0.02 0.02) = 0.000% QB ALA 110 - QG2 ILE 19 13.94 +/- 0.57 0.007% * 0.3694% (0.98 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QG2 ILE 19 17.46 +/- 2.14 0.003% * 0.1549% (0.41 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QG2 ILE 19 17.96 +/- 0.55 0.002% * 0.1549% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.01 A, kept. Peak 2336 (2.01, 0.69, 58.05 ppm): 9 chemical-shift based assignments, quality = 0.794, support = 4.86, residual support = 167.0: O HB ILE 19 - QG2 ILE 19 2.13 +/- 0.00 91.290% * 86.3713% (0.80 4.89 168.83) = 98.809% kept HG3 GLN 30 - QG2 ILE 19 3.68 +/- 0.79 8.601% * 11.0407% (0.22 2.25 14.19) = 1.190% kept HB2 GLN 17 - QG2 ILE 19 7.22 +/- 0.29 0.062% * 0.4069% (0.92 0.02 0.02) = 0.000% QB GLU- 15 - QG2 ILE 19 8.06 +/- 0.65 0.035% * 0.4069% (0.92 0.02 0.02) = 0.000% HB3 GLU- 25 - QG2 ILE 19 10.42 +/- 0.44 0.007% * 0.4398% (1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QG2 ILE 19 13.02 +/- 1.49 0.002% * 0.2496% (0.57 0.02 0.02) = 0.000% HG2 PRO 68 - QG2 ILE 19 13.70 +/- 0.61 0.001% * 0.3201% (0.73 0.02 0.02) = 0.000% QB GLU- 114 - QG2 ILE 19 16.58 +/- 0.63 0.000% * 0.3824% (0.87 0.02 0.02) = 0.000% HB2 LYS+ 111 - QG2 ILE 19 19.88 +/- 0.39 0.000% * 0.3824% (0.87 0.02 0.02) = 0.000% Distance limit 2.63 A violated in 0 structures by 0.00 A, kept. Peak 2337 (2.75, 0.69, 58.05 ppm): 5 chemical-shift based assignments, quality = 0.647, support = 2.13, residual support = 14.2: HG2 GLN 30 - QG2 ILE 19 3.57 +/- 0.40 99.556% * 96.5712% (0.65 2.13 14.19) = 99.997% kept HB3 ASN 28 - QG2 ILE 19 9.67 +/- 0.32 0.318% * 0.5750% (0.41 0.02 0.02) = 0.002% HB3 HIS 122 - QG2 ILE 19 13.75 +/- 0.66 0.039% * 1.2133% (0.87 0.02 0.02) = 0.000% QE LYS+ 121 - QG2 ILE 19 15.46 +/- 2.41 0.034% * 1.3956% (1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - QG2 ILE 19 12.93 +/- 0.41 0.054% * 0.2450% (0.18 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.10 A, kept. Peak 2338 (4.18, 0.69, 58.05 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 5.75, residual support = 168.8: O HA ILE 19 - QG2 ILE 19 2.89 +/- 0.13 99.922% * 99.1432% (0.92 5.75 168.83) = 100.000% kept HA GLU- 25 - QG2 ILE 19 9.94 +/- 0.23 0.063% * 0.3736% (1.00 0.02 0.02) = 0.000% HA CYS 53 - QG2 ILE 19 14.34 +/- 0.50 0.007% * 0.2566% (0.69 0.02 0.02) = 0.000% HA SER 82 - QG2 ILE 19 14.07 +/- 0.37 0.008% * 0.2266% (0.61 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.03 A, kept. Peak 2339 (8.73, 0.69, 58.05 ppm): 3 chemical-shift based assignments, quality = 0.309, support = 3.69, residual support = 25.6: HN ALA 20 - QG2 ILE 19 2.67 +/- 0.21 99.947% * 97.9164% (0.31 3.69 25.57) = 99.999% kept HN PHE 45 - QG2 ILE 19 9.70 +/- 0.52 0.051% * 1.2475% (0.73 0.02 0.02) = 0.001% HN ALA 110 - QG2 ILE 19 16.11 +/- 0.55 0.002% * 0.8362% (0.49 0.02 0.02) = 0.000% Distance limit 3.15 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 = 5.7, residual support = 168.7: HN ILE 19 - QG2 ILE 19 3.23 +/- 0.20 90.945% * 98.8163% (0.65 5.70 168.83) = 99.948% kept HN LEU 73 - QG2 ILE 19 4.82 +/- 0.44 8.500% * 0.5173% (0.97 0.02 5.43) = 0.049% HN VAL 42 - QG2 ILE 19 7.58 +/- 0.40 0.550% * 0.5173% (0.97 0.02 0.02) = 0.003% HN LYS+ 106 - QG2 ILE 19 16.36 +/- 0.49 0.005% * 0.1490% (0.28 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 2341 (0.93, 1.25, 27.25 ppm): 8 chemical-shift based assignments, quality = 0.337, support = 0.0196, residual support = 0.0547: QD2 LEU 67 - HG13 ILE 19 11.01 +/- 2.49 6.424% * 39.2581% (0.69 0.02 0.02) = 37.804% kept QD1 LEU 40 - HG LEU 71 6.59 +/- 0.79 70.216% * 3.3680% (0.06 0.02 0.12) = 35.451% kept QD2 LEU 67 - HG LEU 71 9.20 +/- 2.07 17.213% * 5.6275% (0.10 0.02 0.02) = 14.520% kept QD1 LEU 40 - HG13 ILE 19 11.32 +/- 1.01 2.944% * 23.4959% (0.41 0.02 0.02) = 10.369% kept QG2 ILE 119 - HG13 ILE 19 15.85 +/- 0.82 0.385% * 15.8904% (0.28 0.02 0.02) = 0.916% QD1 ILE 103 - HG LEU 71 12.60 +/- 0.72 1.787% * 1.2641% (0.02 0.02 0.02) = 0.339% QD1 ILE 103 - HG13 ILE 19 17.05 +/- 0.76 0.254% * 8.8183% (0.15 0.02 0.02) = 0.336% QG2 ILE 119 - HG LEU 71 14.22 +/- 1.04 0.778% * 2.2778% (0.04 0.02 0.02) = 0.266% Distance limit 2.93 A violated in 20 structures by 3.18 A, eliminated. Peak unassigned. Peak 2342 (8.94, 1.25, 27.25 ppm): 8 chemical-shift based assignments, quality = 0.64, support = 5.67, residual support = 166.5: HN ILE 19 - HG13 ILE 19 3.77 +/- 0.19 75.846% * 92.7672% (0.65 5.73 168.83) = 98.604% kept HN VAL 42 - HG LEU 71 4.96 +/- 0.44 16.429% * 5.9912% (0.14 1.73 4.53) = 1.379% kept HN LEU 73 - HG13 ILE 19 7.47 +/- 0.47 1.385% * 0.4833% (0.97 0.02 5.43) = 0.009% HN LEU 73 - HG LEU 71 6.69 +/- 1.14 4.205% * 0.0693% (0.14 0.02 0.02) = 0.004% HN VAL 42 - HG13 ILE 19 10.29 +/- 0.81 0.212% * 0.4833% (0.97 0.02 0.02) = 0.001% HN ILE 19 - HG LEU 71 7.58 +/- 1.22 1.911% * 0.0464% (0.09 0.02 0.02) = 0.001% HN LYS+ 106 - HG13 ILE 19 21.18 +/- 0.61 0.002% * 0.1392% (0.28 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 71 16.97 +/- 0.42 0.009% * 0.0200% (0.04 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.07 A, kept. Peak 2343 (6.66, 0.69, 58.05 ppm): 3 chemical-shift based assignments, quality = 0.411, support = 2.13, residual support = 14.2: HE22 GLN 30 - QG2 ILE 19 2.74 +/- 0.47 99.871% * 97.3475% (0.41 2.13 14.19) = 99.999% kept QE PHE 45 - QG2 ILE 19 8.96 +/- 0.51 0.117% * 0.4390% (0.20 0.02 0.02) = 0.001% HD22 ASN 69 - QG2 ILE 19 13.48 +/- 0.52 0.012% * 2.2135% (1.00 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 2344 (7.18, 0.69, 58.05 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 1.5, residual support = 14.2: HE21 GLN 30 - QG2 ILE 19 2.72 +/- 0.65 99.752% * 96.5700% (1.00 1.50 14.19) = 99.997% kept HD1 TRP 27 - QG2 ILE 19 8.47 +/- 0.24 0.217% * 1.1194% (0.87 0.02 0.02) = 0.003% QD PHE 59 - QG2 ILE 19 11.85 +/- 0.34 0.029% * 1.1194% (0.87 0.02 0.02) = 0.000% HH2 TRP 49 - QG2 ILE 19 18.96 +/- 0.64 0.002% * 1.1912% (0.92 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 2345 (6.61, 0.74, 12.33 ppm): 4 chemical-shift based assignments, quality = 0.249, support = 2.27, residual support = 14.2: HE22 GLN 30 - QD1 ILE 19 3.98 +/- 0.30 99.871% * 94.0465% (0.25 2.27 14.19) = 99.998% kept HN VAL 83 - QD1 ILE 19 12.98 +/- 0.60 0.097% * 1.1353% (0.34 0.02 0.02) = 0.001% HN CYS 50 - QD1 ILE 19 17.55 +/- 1.09 0.016% * 2.6651% (0.80 0.02 0.02) = 0.000% HN TRP 49 - QD1 ILE 19 17.35 +/- 0.60 0.016% * 2.1531% (0.65 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.10 A, kept. Peak 2346 (8.98, 0.74, 12.33 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 0.02, residual support = 0.02: HN LYS+ 106 - QD1 ILE 19 18.46 +/- 0.34 100.000% *100.0000% (0.80 0.02 0.02) = 100.000% kept Distance limit 3.82 A violated in 20 structures by 14.63 A, eliminated. Peak unassigned. Peak 2347 (4.18, 1.14, 19.25 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 3.85, residual support = 25.6: HA ILE 19 - QB ALA 20 3.80 +/- 0.03 99.789% * 98.7254% (0.92 3.85 25.57) = 99.999% kept HA GLU- 25 - QB ALA 20 12.34 +/- 0.18 0.086% * 0.5557% (1.00 0.02 0.02) = 0.000% HA CYS 53 - QB ALA 20 12.42 +/- 0.65 0.088% * 0.3817% (0.69 0.02 0.02) = 0.000% HA SER 82 - QB ALA 20 14.22 +/- 0.32 0.037% * 0.3371% (0.61 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.05 A, kept. Peak 2348 (2.80, 1.14, 19.25 ppm): 5 chemical-shift based assignments, quality = 0.872, support = 0.0198, residual support = 7.37: QE LYS+ 74 - QB ALA 20 5.48 +/- 0.76 84.852% * 25.4326% (0.90 0.02 8.20) = 89.873% kept HB2 PHE 72 - QB ALA 20 8.23 +/- 0.38 8.560% * 16.0552% (0.57 0.02 0.02) = 5.724% kept QB CYS 50 - QB ALA 20 10.32 +/- 1.40 3.303% * 26.1780% (0.92 0.02 0.02) = 3.601% kept HB3 ASP- 78 - QB ALA 20 9.86 +/- 0.49 3.153% * 4.9664% (0.18 0.02 0.02) = 0.652% HB3 ASN 69 - QB ALA 20 16.60 +/- 0.59 0.132% * 27.3678% (0.97 0.02 0.02) = 0.151% Distance limit 3.50 A violated in 20 structures by 1.84 A, eliminated. Peak unassigned. Peak 2349 (7.35, 1.14, 19.25 ppm): 7 chemical-shift based assignments, quality = 0.919, support = 2.06, residual support = 5.12: HD2 HIS 22 - QB ALA 20 3.57 +/- 0.53 96.698% * 70.5007% (0.92 2.07 5.18) = 98.858% kept HN THR 23 - QB ALA 20 6.67 +/- 0.17 2.884% * 27.2468% (0.53 1.40 0.02) = 1.140% kept QE PHE 95 - QB ALA 20 9.80 +/- 0.75 0.283% * 0.3589% (0.49 0.02 0.02) = 0.001% HD1 TRP 49 - QB ALA 20 13.17 +/- 1.00 0.057% * 0.7308% (0.99 0.02 0.02) = 0.001% HN LEU 67 - QB ALA 20 13.26 +/- 0.38 0.049% * 0.6612% (0.90 0.02 0.02) = 0.000% HD21 ASN 35 - QB ALA 20 17.64 +/- 0.58 0.008% * 0.3879% (0.53 0.02 0.02) = 0.000% QD PHE 55 - QB ALA 20 15.25 +/- 0.84 0.020% * 0.1138% (0.15 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 2350 (7.93, 1.14, 19.25 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 3.81, residual support = 15.7: HN CYS 21 - QB ALA 20 3.51 +/- 0.03 99.923% * 99.1119% (0.95 3.81 15.74) = 100.000% kept HN LYS+ 33 - QB ALA 20 12.73 +/- 0.27 0.044% * 0.3332% (0.61 0.02 0.02) = 0.000% HN ILE 89 - QB ALA 20 15.04 +/- 0.44 0.017% * 0.1696% (0.31 0.02 0.02) = 0.000% HN ILE 119 - QB ALA 20 17.74 +/- 0.58 0.006% * 0.2891% (0.53 0.02 0.02) = 0.000% HN SER 37 - QB ALA 20 16.25 +/- 0.36 0.010% * 0.0962% (0.18 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 2351 (8.73, 1.14, 19.25 ppm): 3 chemical-shift based assignments, quality = 0.309, support = 3.74, residual support = 15.2: O HN ALA 20 - QB ALA 20 2.30 +/- 0.07 99.983% * 97.9410% (0.31 3.74 15.25) = 100.000% kept HN PHE 45 - QB ALA 20 9.94 +/- 0.42 0.016% * 1.2327% (0.73 0.02 0.02) = 0.000% HN ALA 110 - QB ALA 20 15.52 +/- 0.61 0.001% * 0.8263% (0.49 0.02 0.02) = 0.000% Distance limit 2.95 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 = 0.416, support = 0.0198, residual support = 0.0198: QB LYS+ 33 - HB2 CYS 21 10.83 +/- 1.03 35.095% * 4.7734% (0.34 0.02 0.02) = 34.632% kept QB LYS+ 81 - HB2 CYS 21 10.82 +/- 0.85 35.765% * 3.1155% (0.22 0.02 0.02) = 23.035% kept HB VAL 41 - HB2 CYS 21 13.20 +/- 0.93 10.215% * 9.0526% (0.65 0.02 0.02) = 19.117% kept HG12 ILE 103 - HB2 CYS 21 16.70 +/- 0.66 2.344% * 11.2053% (0.80 0.02 0.02) = 5.429% kept HB3 PRO 52 - HB2 CYS 21 19.42 +/- 0.75 0.969% * 13.7167% (0.98 0.02 0.02) = 2.748% kept QB LYS+ 106 - HB2 CYS 21 15.07 +/- 0.70 4.479% * 2.7693% (0.20 0.02 0.02) = 2.564% kept HB3 GLN 90 - HB2 CYS 21 16.57 +/- 1.06 2.689% * 3.8908% (0.28 0.02 0.02) = 2.163% kept QB LYS+ 66 - HB2 CYS 21 17.80 +/- 0.48 1.576% * 6.2738% (0.45 0.02 0.02) = 2.044% kept HG2 ARG+ 54 - HB2 CYS 21 18.84 +/- 1.59 1.294% * 6.8115% (0.49 0.02 0.02) = 1.823% kept HG2 PRO 93 - HB2 CYS 21 16.52 +/- 0.87 2.659% * 3.1155% (0.22 0.02 0.02) = 1.712% kept HB ILE 103 - HB2 CYS 21 19.04 +/- 0.65 1.061% * 7.3624% (0.53 0.02 0.02) = 1.615% kept HB3 ASP- 105 - HB2 CYS 21 19.67 +/- 0.57 0.867% * 6.2738% (0.45 0.02 0.02) = 1.124% kept HG3 PRO 68 - HB2 CYS 21 20.56 +/- 0.95 0.673% * 7.9226% (0.57 0.02 0.02) = 1.102% kept HG LEU 123 - HB2 CYS 21 23.31 +/- 0.81 0.315% * 13.7167% (0.98 0.02 0.02) = 0.892% Distance limit 3.59 A violated in 20 structures by 5.31 A, eliminated. Peak unassigned. Peak 2353 (0.57, 3.08, 28.30 ppm): 9 chemical-shift based assignments, quality = 0.497, support = 1.32, residual support = 2.63: QD2 LEU 80 - HB2 CYS 21 3.76 +/- 0.82 40.866% * 34.8787% (0.41 1.54 2.38) = 49.374% kept QD1 LEU 73 - HB2 CYS 21 4.90 +/- 0.90 18.904% * 47.9629% (0.80 1.09 3.16) = 31.408% kept QD1 LEU 80 - HB2 CYS 21 4.27 +/- 1.51 40.023% * 13.8590% (0.22 1.13 2.38) = 19.214% kept QG2 VAL 41 - HB2 CYS 21 9.65 +/- 0.61 0.117% * 0.4138% (0.38 0.02 0.02) = 0.002% QD1 LEU 63 - HB2 CYS 21 12.28 +/- 0.56 0.023% * 0.8828% (0.80 0.02 0.02) = 0.001% QD2 LEU 98 - HB2 CYS 21 11.05 +/- 0.60 0.049% * 0.2454% (0.22 0.02 0.02) = 0.000% QD2 LEU 63 - HB2 CYS 21 14.11 +/- 0.63 0.010% * 1.0177% (0.92 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 CYS 21 17.28 +/- 0.85 0.003% * 0.4943% (0.45 0.02 0.02) = 0.000% QD1 LEU 104 - HB2 CYS 21 17.30 +/- 0.68 0.003% * 0.2454% (0.22 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 2354 (4.60, 3.08, 28.30 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 2.67, residual support = 28.2: O T HA CYS 21 - HB2 CYS 21 2.85 +/- 0.26 99.992% * 99.6850% (0.92 10.00 2.67 28.25) = 100.000% kept HA CYS 50 - HB2 CYS 21 16.50 +/- 1.75 0.004% * 0.0611% (0.57 1.00 0.02 0.02) = 0.000% HA TRP 49 - HB2 CYS 21 17.52 +/- 0.92 0.002% * 0.0825% (0.76 1.00 0.02 0.02) = 0.000% HA LYS+ 102 - HB2 CYS 21 19.86 +/- 0.81 0.001% * 0.1058% (0.98 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HB2 CYS 21 20.50 +/- 0.72 0.001% * 0.0655% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 2355 (7.35, 3.08, 28.30 ppm): 7 chemical-shift based assignments, quality = 0.698, support = 2.66, residual support = 4.95: HN THR 23 - HB2 CYS 21 4.31 +/- 0.22 77.822% * 26.4897% (0.53 2.15 4.63) = 56.655% kept HD2 HIS 22 - HB2 CYS 21 5.56 +/- 0.65 21.881% * 72.0763% (0.92 3.33 5.38) = 43.343% kept QE PHE 95 - HB2 CYS 21 11.86 +/- 0.95 0.207% * 0.2285% (0.49 0.02 0.02) = 0.001% HD1 TRP 49 - HB2 CYS 21 16.05 +/- 1.29 0.032% * 0.4652% (0.99 0.02 0.02) = 0.000% HN LEU 67 - HB2 CYS 21 17.54 +/- 0.58 0.018% * 0.4209% (0.90 0.02 0.02) = 0.000% HD21 ASN 35 - HB2 CYS 21 16.41 +/- 1.12 0.030% * 0.2469% (0.53 0.02 0.02) = 0.000% QD PHE 55 - HB2 CYS 21 19.63 +/- 0.92 0.009% * 0.0724% (0.15 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.15 A, kept. Peak 2356 (7.93, 3.08, 28.30 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 3.41, residual support = 28.2: O HN CYS 21 - HB2 CYS 21 2.59 +/- 0.17 99.978% * 99.0078% (0.95 3.41 28.25) = 100.000% kept HN LYS+ 33 - HB2 CYS 21 11.63 +/- 0.98 0.015% * 0.3723% (0.61 0.02 0.02) = 0.000% HN ILE 89 - HB2 CYS 21 13.50 +/- 0.69 0.006% * 0.1895% (0.31 0.02 0.02) = 0.000% HN SER 37 - HB2 CYS 21 16.74 +/- 0.94 0.002% * 0.1075% (0.18 0.02 0.02) = 0.000% HN ILE 119 - HB2 CYS 21 21.18 +/- 0.60 0.000% * 0.3229% (0.53 0.02 0.02) = 0.000% Distance limit 3.35 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 = 0.273, support = 0.0195, residual support = 0.0195: QB LYS+ 33 - HB3 CYS 21 10.36 +/- 0.65 43.413% * 4.7734% (0.23 0.02 0.02) = 42.824% kept QB LYS+ 81 - HB3 CYS 21 10.89 +/- 0.43 32.493% * 3.1155% (0.15 0.02 0.02) = 20.920% kept HB VAL 41 - HB3 CYS 21 13.38 +/- 0.65 9.416% * 9.0526% (0.44 0.02 0.02) = 17.616% kept HG12 ILE 103 - HB3 CYS 21 17.01 +/- 0.72 2.227% * 11.2053% (0.55 0.02 0.02) = 5.158% kept QB LYS+ 106 - HB3 CYS 21 15.83 +/- 0.72 3.470% * 2.7693% (0.14 0.02 0.02) = 1.986% kept HB3 PRO 52 - HB3 CYS 21 20.81 +/- 0.55 0.654% * 13.7167% (0.67 0.02 0.02) = 1.854% kept QB LYS+ 66 - HB3 CYS 21 18.64 +/- 0.38 1.246% * 6.2738% (0.31 0.02 0.02) = 1.616% kept HB3 GLN 90 - HB3 CYS 21 17.36 +/- 0.71 2.001% * 3.8908% (0.19 0.02 0.02) = 1.609% kept HB ILE 103 - HB3 CYS 21 19.42 +/- 0.72 0.999% * 7.3624% (0.36 0.02 0.02) = 1.521% kept HG2 ARG+ 54 - HB3 CYS 21 20.24 +/- 1.65 0.862% * 6.8115% (0.33 0.02 0.02) = 1.214% kept HG2 PRO 93 - HB3 CYS 21 17.89 +/- 0.72 1.665% * 3.1155% (0.15 0.02 0.02) = 1.072% kept HG3 PRO 68 - HB3 CYS 21 21.15 +/- 0.68 0.587% * 7.9226% (0.39 0.02 0.02) = 0.961% HB3 ASP- 105 - HB3 CYS 21 20.50 +/- 0.63 0.708% * 6.2738% (0.31 0.02 0.02) = 0.917% HG LEU 123 - HB3 CYS 21 24.23 +/- 0.73 0.259% * 13.7167% (0.67 0.02 0.02) = 0.734% Distance limit 3.69 A violated in 20 structures by 5.29 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 3.20 +/- 0.36 99.417% * 95.4718% (0.60 2.00 2.73) = 99.993% kept HB2 LYS+ 74 - HB3 CYS 21 7.87 +/- 0.58 0.568% * 1.0982% (0.69 0.02 9.81) = 0.007% HG2 LYS+ 65 - HB3 CYS 21 18.23 +/- 1.56 0.004% * 0.8813% (0.55 0.02 0.02) = 0.000% HB3 LEU 40 - HB3 CYS 21 17.09 +/- 0.84 0.005% * 0.6231% (0.39 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB3 CYS 21 22.69 +/- 1.80 0.001% * 0.7992% (0.50 0.02 0.02) = 0.000% QD LYS+ 66 - HB3 CYS 21 20.73 +/- 0.76 0.002% * 0.3754% (0.23 0.02 0.02) = 0.000% HG LEU 115 - HB3 CYS 21 22.01 +/- 1.24 0.001% * 0.3754% (0.23 0.02 0.02) = 0.000% QB ALA 120 - HB3 CYS 21 22.07 +/- 0.49 0.001% * 0.3754% (0.23 0.02 0.02) = 0.000% Distance limit 3.95 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 = 0.296, support = 1.34, residual support = 2.49: QD2 LEU 80 - HB3 CYS 21 3.37 +/- 0.62 57.967% * 30.6855% (0.28 1.42 2.38) = 68.847% kept QD1 LEU 80 - HB3 CYS 21 4.13 +/- 1.30 35.329% * 12.9338% (0.15 1.10 2.38) = 17.686% kept QD1 LEU 73 - HB3 CYS 21 4.97 +/- 0.52 6.535% * 53.2303% (0.55 1.26 3.16) = 13.464% kept QG2 VAL 41 - HB3 CYS 21 9.68 +/- 0.37 0.105% * 0.3951% (0.26 0.02 0.02) = 0.002% QD1 LEU 63 - HB3 CYS 21 13.22 +/- 0.60 0.015% * 0.8429% (0.55 0.02 0.02) = 0.000% QD2 LEU 98 - HB3 CYS 21 11.20 +/- 0.48 0.038% * 0.2344% (0.15 0.02 0.02) = 0.000% QD2 LEU 63 - HB3 CYS 21 14.95 +/- 0.74 0.008% * 0.9717% (0.63 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 CYS 21 18.38 +/- 0.86 0.002% * 0.4720% (0.31 0.02 0.02) = 0.000% QD1 LEU 104 - HB3 CYS 21 17.72 +/- 0.46 0.002% * 0.2344% (0.15 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 2361 (7.93, 2.60, 28.30 ppm): 5 chemical-shift based assignments, quality = 0.65, support = 3.32, residual support = 28.2: O HN CYS 21 - HB3 CYS 21 3.53 +/- 0.15 99.849% * 98.9826% (0.65 3.32 28.25) = 99.999% kept HN LYS+ 33 - HB3 CYS 21 10.98 +/- 0.43 0.113% * 0.3818% (0.42 0.02 0.02) = 0.000% HN ILE 89 - HB3 CYS 21 14.08 +/- 0.50 0.026% * 0.1943% (0.21 0.02 0.02) = 0.000% HN SER 37 - HB3 CYS 21 16.30 +/- 0.45 0.010% * 0.1102% (0.12 0.02 0.02) = 0.000% HN ILE 119 - HB3 CYS 21 22.30 +/- 0.63 0.002% * 0.3312% (0.36 0.02 0.02) = 0.000% Distance limit 3.66 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 3.88 +/- 0.19 99.686% * 88.5638% (0.52 0.75 1.50) = 99.992% kept HD1 TRP 87 - HB3 CYS 21 11.33 +/- 0.58 0.181% * 2.8547% (0.63 0.02 0.02) = 0.006% HN GLU- 36 - HB3 CYS 21 15.20 +/- 0.43 0.029% * 1.7508% (0.39 0.02 0.02) = 0.001% HN THR 39 - HB3 CYS 21 16.84 +/- 0.45 0.016% * 2.9253% (0.65 0.02 0.02) = 0.001% HN ALA 91 - HB3 CYS 21 16.21 +/- 0.82 0.021% * 1.2713% (0.28 0.02 0.02) = 0.000% HN ALA 61 - HB3 CYS 21 16.04 +/- 0.81 0.023% * 1.0549% (0.23 0.02 0.02) = 0.000% HE3 TRP 87 - HB3 CYS 21 14.59 +/- 0.64 0.039% * 0.4185% (0.09 0.02 0.02) = 0.000% HN LYS+ 102 - HB3 CYS 21 19.90 +/- 1.29 0.006% * 1.1606% (0.26 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.06 A, kept. Peak 2363 (7.35, 2.60, 28.30 ppm): 7 chemical-shift based assignments, quality = 0.408, support = 2.36, residual support = 4.76: HN THR 23 - HB3 CYS 21 3.11 +/- 0.41 94.534% * 21.2821% (0.36 1.99 4.63) = 82.729% kept HD2 HIS 22 - HB3 CYS 21 5.40 +/- 0.57 5.421% * 77.4785% (0.63 4.14 5.38) = 17.271% kept QE PHE 95 - HB3 CYS 21 13.06 +/- 0.98 0.028% * 0.1975% (0.33 0.02 0.02) = 0.000% HD1 TRP 49 - HB3 CYS 21 17.12 +/- 0.81 0.005% * 0.4021% (0.68 0.02 0.02) = 0.000% HD21 ASN 35 - HB3 CYS 21 15.83 +/- 0.74 0.008% * 0.2134% (0.36 0.02 0.02) = 0.000% HN LEU 67 - HB3 CYS 21 18.37 +/- 0.47 0.003% * 0.3638% (0.62 0.02 0.02) = 0.000% QD PHE 55 - HB3 CYS 21 20.91 +/- 0.89 0.001% * 0.0626% (0.11 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.01 A, kept. Peak 2364 (4.60, 2.60, 28.30 ppm): 5 chemical-shift based assignments, quality = 0.634, support = 2.39, residual support = 28.2: O T HA CYS 21 - HB3 CYS 21 2.42 +/- 0.07 99.998% * 99.6850% (0.63 10.00 2.39 28.25) = 100.000% kept HA CYS 50 - HB3 CYS 21 17.82 +/- 1.66 0.001% * 0.0611% (0.39 1.00 0.02 0.02) = 0.000% HA TRP 49 - HB3 CYS 21 18.71 +/- 0.54 0.000% * 0.0825% (0.52 1.00 0.02 0.02) = 0.000% HA LYS+ 102 - HB3 CYS 21 19.99 +/- 0.66 0.000% * 0.1058% (0.67 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HB3 CYS 21 21.73 +/- 0.59 0.000% * 0.0655% (0.42 1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 2365 (7.35, 3.50, 29.58 ppm): 7 chemical-shift based assignments, quality = 0.618, support = 3.45, residual support = 29.5: O HD2 HIS 22 - HB2 HIS 22 3.77 +/- 0.28 65.591% * 45.2694% (0.74 2.45 32.91) = 61.741% kept HN THR 23 - HB2 HIS 22 4.22 +/- 0.34 34.388% * 53.5067% (0.42 5.08 24.06) = 38.259% kept HD1 TRP 49 - HB2 HIS 22 17.39 +/- 1.17 0.008% * 0.3971% (0.79 0.02 0.02) = 0.000% QE PHE 95 - HB2 HIS 22 16.95 +/- 1.00 0.008% * 0.1950% (0.39 0.02 0.02) = 0.000% HN LEU 67 - HB2 HIS 22 22.36 +/- 0.45 0.002% * 0.3593% (0.72 0.02 0.02) = 0.000% HD21 ASN 35 - HB2 HIS 22 21.36 +/- 0.75 0.002% * 0.2108% (0.42 0.02 0.02) = 0.000% QD PHE 55 - HB2 HIS 22 23.41 +/- 1.19 0.001% * 0.0618% (0.12 0.02 0.02) = 0.000% Distance limit 3.91 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 = 0.815, support = 3.51, residual support = 31.4: O HD2 HIS 22 - HB3 HIS 22 3.32 +/- 0.45 62.780% * 73.4454% (0.95 3.06 32.91) = 83.024% kept HN THR 23 - HB3 HIS 22 3.65 +/- 0.34 37.210% * 25.3371% (0.18 5.70 24.06) = 16.976% kept HD1 TRP 49 - HB3 HIS 22 18.22 +/- 1.39 0.003% * 0.4238% (0.84 0.02 0.02) = 0.000% HD21 ASN 35 - HB3 HIS 22 20.40 +/- 0.78 0.001% * 0.4684% (0.92 0.02 0.02) = 0.000% QE PHE 95 - HB3 HIS 22 16.91 +/- 0.97 0.004% * 0.0783% (0.15 0.02 0.02) = 0.000% HN LEU 67 - HB3 HIS 22 21.83 +/- 0.59 0.001% * 0.2470% (0.49 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 2367 (1.30, 3.24, 29.58 ppm): 5 chemical-shift based assignments, quality = 0.341, support = 3.34, residual support = 24.1: QG2 THR 23 - HB3 HIS 22 3.64 +/- 0.26 99.911% * 96.0042% (0.34 3.34 24.06) = 99.999% kept QG2 THR 77 - HB3 HIS 22 12.28 +/- 0.74 0.081% * 1.6706% (0.99 0.02 0.02) = 0.001% QB ALA 88 - HB3 HIS 22 18.57 +/- 0.63 0.006% * 1.2240% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB3 HIS 22 24.33 +/- 0.63 0.001% * 0.6326% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB3 HIS 22 25.73 +/- 0.76 0.001% * 0.4686% (0.28 0.02 0.02) = 0.000% Distance limit 3.79 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 = 3.2, residual support = 12.7: HN ALA 47 - HB THR 46 3.88 +/- 0.14 97.264% * 98.4495% (0.38 3.20 12.67) = 99.956% kept QD PHE 95 - HB THR 46 7.15 +/- 0.46 2.736% * 1.5505% (0.95 0.02 0.02) = 0.044% Distance limit 4.04 A violated in 0 structures by 0.01 A, kept. Peak 2369 (8.47, 3.44, 70.99 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 3.25, residual support = 34.5: O HN THR 46 - HB THR 46 3.15 +/- 0.26 98.923% * 97.9705% (0.87 3.25 34.52) = 99.994% kept HN LYS+ 74 - HB THR 46 7.79 +/- 0.80 0.457% * 0.6814% (0.98 0.02 0.02) = 0.003% HN MET 92 - HB THR 46 8.31 +/- 1.51 0.605% * 0.4775% (0.69 0.02 0.02) = 0.003% HN LYS+ 112 - HB THR 46 14.34 +/- 1.02 0.015% * 0.3657% (0.53 0.02 0.02) = 0.000% HN MET 11 - HB THR 46 29.00 +/- 4.23 0.000% * 0.5048% (0.73 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 2370 (1.31, 3.50, 29.58 ppm): 8 chemical-shift based assignments, quality = 0.371, support = 0.0198, residual support = 0.0198: HB3 LEU 80 - HB2 HIS 22 8.99 +/- 1.13 78.148% * 4.0306% (0.20 1.00 0.02 0.02) = 54.073% kept QG2 THR 77 - HB2 HIS 22 11.94 +/- 0.73 15.422% * 12.9434% (0.64 1.00 0.02 0.02) = 34.267% kept HB2 LEU 31 - HB2 HIS 22 15.07 +/- 0.58 4.192% * 6.0667% (0.30 1.00 0.02 0.02) = 4.365% kept QB ALA 88 - HB2 HIS 22 18.40 +/- 0.65 1.174% * 16.1643% (0.80 1.00 0.02 0.02) = 3.259% kept T HB2 LEU 63 - HB2 HIS 22 20.29 +/- 0.92 0.669% * 28.3087% (0.14 10.00 0.02 0.02) = 3.249% kept HG2 LYS+ 38 - HB2 HIS 22 25.40 +/- 0.63 0.179% * 13.5016% (0.67 1.00 0.02 0.02) = 0.415% HG2 LYS+ 99 - HB2 HIS 22 26.56 +/- 0.92 0.133% * 11.7377% (0.58 1.00 0.02 0.02) = 0.268% HG2 LYS+ 111 - HB2 HIS 22 28.54 +/- 0.85 0.084% * 7.2470% (0.36 1.00 0.02 0.02) = 0.104% Distance limit 3.84 A violated in 20 structures by 4.76 A, eliminated. Peak unassigned. Peak 2372 (7.93, 4.63, 51.23 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 3.01, residual support = 15.7: O HN CYS 21 - HA ALA 20 2.21 +/- 0.01 99.997% * 98.8766% (0.95 3.01 15.74) = 100.000% kept HN LYS+ 33 - HA ALA 20 13.58 +/- 0.35 0.002% * 0.4215% (0.61 0.02 0.02) = 0.000% HN ILE 89 - HA ALA 20 16.31 +/- 0.39 0.001% * 0.2145% (0.31 0.02 0.02) = 0.000% HN ILE 119 - HA ALA 20 19.67 +/- 0.63 0.000% * 0.3657% (0.53 0.02 0.02) = 0.000% HN SER 37 - HA ALA 20 17.85 +/- 0.40 0.000% * 0.1217% (0.18 0.02 0.02) = 0.000% Distance limit 2.92 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 7.84 +/- 0.48 100.000% *100.0000% (0.53 0.02 0.02) = 100.000% kept Distance limit 3.12 A violated in 20 structures by 4.72 A, eliminated. Peak unassigned. Peak 2374 (2.40, 4.68, 56.96 ppm): 5 chemical-shift based assignments, quality = 0.573, support = 0.02, residual support = 0.02: QG GLU- 79 - HA HIS 22 3.43 +/- 0.60 99.913% * 18.5628% (0.57 0.02 0.02) = 99.920% kept HB3 PHE 45 - HA HIS 22 12.16 +/- 0.68 0.063% * 13.7211% (0.42 0.02 0.02) = 0.047% QG GLN 32 - HA HIS 22 15.46 +/- 0.77 0.018% * 27.4474% (0.85 0.02 0.02) = 0.027% HB VAL 107 - HA HIS 22 20.59 +/- 0.64 0.003% * 26.5475% (0.82 0.02 0.02) = 0.004% QE LYS+ 112 - HA HIS 22 21.89 +/- 1.19 0.002% * 13.7211% (0.42 0.02 0.02) = 0.002% Distance limit 3.22 A violated in 5 structures by 0.36 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2375 (1.67, 4.68, 56.96 ppm): 12 chemical-shift based assignments, quality = 0.393, support = 0.0197, residual support = 0.0197: T HB2 LEU 73 - HA HIS 22 9.81 +/- 0.58 31.518% * 28.4146% (0.26 10.00 0.02 0.02) = 68.046% kept HB VAL 83 - HA HIS 22 9.31 +/- 0.73 44.371% * 8.1833% (0.76 1.00 0.02 0.02) = 27.588% kept HD2 LYS+ 74 - HA HIS 22 10.59 +/- 0.76 21.057% * 1.7898% (0.17 1.00 0.02 0.02) = 2.863% kept HG3 PRO 93 - HA HIS 22 17.90 +/- 0.98 0.874% * 8.5362% (0.79 1.00 0.02 0.02) = 0.567% QD LYS+ 65 - HA HIS 22 18.89 +/- 1.35 0.670% * 7.4210% (0.69 1.00 0.02 0.02) = 0.378% HB3 MET 92 - HA HIS 22 18.93 +/- 0.88 0.608% * 4.2014% (0.39 1.00 0.02 0.02) = 0.194% QD LYS+ 38 - HA HIS 22 23.79 +/- 0.54 0.156% * 9.4340% (0.87 1.00 0.02 0.02) = 0.112% QD LYS+ 102 - HA HIS 22 24.37 +/- 1.15 0.133% * 9.8627% (0.91 1.00 0.02 0.02) = 0.099% QD LYS+ 106 - HA HIS 22 20.51 +/- 1.46 0.416% * 1.5768% (0.15 1.00 0.02 0.02) = 0.050% HB2 LYS+ 121 - HA HIS 22 26.09 +/- 0.71 0.088% * 7.0200% (0.65 1.00 0.02 0.02) = 0.047% HB2 LEU 123 - HA HIS 22 28.56 +/- 1.18 0.053% * 8.1833% (0.76 1.00 0.02 0.02) = 0.033% HD2 LYS+ 111 - HA HIS 22 28.06 +/- 0.87 0.056% * 5.3768% (0.50 1.00 0.02 0.02) = 0.023% Distance limit 3.38 A violated in 20 structures by 4.72 A, eliminated. Peak unassigned. Peak 2376 (8.91, 4.68, 56.96 ppm): 2 chemical-shift based assignments, quality = 0.385, support = 0.0198, residual support = 0.0198: HN ILE 19 - HA HIS 22 11.11 +/- 0.18 98.095% * 67.5049% (0.39 0.02 0.02) = 99.074% kept HN LEU 40 - HA HIS 22 21.46 +/- 0.41 1.905% * 32.4951% (0.19 0.02 0.02) = 0.926% Distance limit 3.51 A violated in 20 structures by 7.60 A, eliminated. Peak unassigned. Peak 2377 (0.51, 4.68, 56.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2378 (9.20, 4.83, 58.62 ppm): 1 chemical-shift based assignment, quality = 0.641, support = 5.06, residual support = 25.3: O HN VAL 24 - HA THR 23 2.33 +/- 0.09 100.000% *100.0000% (0.64 5.06 25.33) = 100.000% kept Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 2379 (9.23, 4.81, 31.51 ppm): 1 chemical-shift based assignment, quality = 0.487, support = 5.39, residual support = 25.3: HN VAL 24 - HB THR 23 3.04 +/- 0.26 100.000% *100.0000% (0.49 5.39 25.33) = 100.000% kept Distance limit 3.36 A violated in 0 structures by 0.02 A, kept. Peak 2380 (7.35, 1.28, 21.81 ppm): 24 chemical-shift based assignments, quality = 0.727, support = 4.76, residual support = 19.5: HN THR 23 - QG2 THR 23 3.52 +/- 0.26 76.210% * 63.0147% (0.73 4.80 19.40) = 97.934% kept HD2 HIS 22 - QG2 THR 23 6.11 +/- 0.37 2.859% * 35.1697% (0.76 2.55 24.06) = 2.051% kept HD1 TRP 49 - QB ALA 91 5.70 +/- 2.22 19.439% * 0.0341% (0.09 0.02 0.02) = 0.014% HN LEU 67 - QG2 THR 39 8.33 +/- 0.47 0.504% * 0.0797% (0.22 0.02 0.02) = 0.001% HE3 TRP 27 - QG2 THR 23 8.73 +/- 0.37 0.337% * 0.0804% (0.22 0.02 2.38) = 0.001% QE PHE 95 - QB ALA 91 10.21 +/- 0.81 0.176% * 0.0261% (0.07 0.02 0.02) = 0.000% HD21 ASN 35 - QG2 THR 39 9.97 +/- 0.39 0.163% * 0.0274% (0.08 0.02 0.02) = 0.000% HD1 TRP 49 - QG2 THR 23 16.22 +/- 0.92 0.009% * 0.3240% (0.90 0.02 0.02) = 0.000% QE PHE 95 - QG2 THR 39 12.32 +/- 0.78 0.049% * 0.0553% (0.15 0.02 0.02) = 0.000% QE PHE 95 - QG2 THR 23 16.00 +/- 0.68 0.009% * 0.2482% (0.69 0.02 0.02) = 0.000% HE3 TRP 27 - QG2 THR 39 10.95 +/- 0.43 0.093% * 0.0179% (0.05 0.02 0.02) = 0.000% HD21 ASN 35 - QG2 THR 23 16.59 +/- 0.63 0.007% * 0.1232% (0.34 0.02 0.02) = 0.000% HD2 HIS 22 - QG2 THR 39 15.21 +/- 0.68 0.013% * 0.0615% (0.17 0.02 0.02) = 0.000% QD PHE 55 - QB ALA 91 11.75 +/- 0.90 0.065% * 0.0106% (0.03 0.02 0.02) = 0.000% HN THR 23 - QG2 THR 39 15.44 +/- 0.40 0.012% * 0.0584% (0.16 0.02 0.02) = 0.000% HN LEU 67 - QG2 THR 23 20.92 +/- 0.52 0.002% * 0.3581% (0.99 0.02 0.02) = 0.000% HD2 HIS 22 - QB ALA 91 15.71 +/- 2.16 0.014% * 0.0290% (0.08 0.02 0.02) = 0.000% HN THR 23 - QB ALA 91 15.16 +/- 0.90 0.013% * 0.0276% (0.08 0.02 0.02) = 0.000% QD PHE 55 - QG2 THR 23 21.73 +/- 0.74 0.002% * 0.1005% (0.28 0.02 0.02) = 0.000% HE3 TRP 27 - QB ALA 91 14.55 +/- 0.24 0.016% * 0.0085% (0.02 0.02 0.02) = 0.000% QD PHE 55 - QG2 THR 39 19.07 +/- 0.80 0.003% * 0.0224% (0.06 0.02 0.02) = 0.000% HN LEU 67 - QB ALA 91 20.85 +/- 0.63 0.002% * 0.0376% (0.10 0.02 0.02) = 0.000% HD1 TRP 49 - QG2 THR 39 24.07 +/- 1.26 0.001% * 0.0721% (0.20 0.02 0.02) = 0.000% HD21 ASN 35 - QB ALA 91 22.51 +/- 1.11 0.001% * 0.0130% (0.04 0.02 0.02) = 0.000% Distance limit 4.12 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 3.12 +/- 0.75 99.914% * 91.0567% (0.34 1.74 10.73) = 99.998% kept HG3 MET 96 - HA VAL 83 11.91 +/- 0.65 0.061% * 3.0733% (1.00 0.02 0.02) = 0.002% HG2 GLU- 29 - HA VAL 83 14.11 +/- 0.63 0.022% * 0.6842% (0.22 0.02 0.02) = 0.000% HG2 GLU- 36 - HA VAL 83 20.29 +/- 0.46 0.003% * 2.8370% (0.92 0.02 0.02) = 0.000% HB3 ASP- 62 - HA VAL 83 23.55 +/- 0.78 0.001% * 2.3487% (0.76 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.01 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 2.60 +/- 0.37 99.936% * 99.6258% (0.98 10.00 2.25 10.73) = 100.000% kept HB2 ASN 28 - HA VAL 83 9.90 +/- 0.36 0.048% * 0.0912% (0.90 1.00 0.02 0.41) = 0.000% HB2 ASP- 78 - HA VAL 83 12.40 +/- 0.28 0.012% * 0.0283% (0.28 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HA VAL 83 16.59 +/- 1.37 0.002% * 0.0814% (0.80 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HA VAL 83 16.30 +/- 0.51 0.002% * 0.0738% (0.73 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HA VAL 83 23.02 +/- 1.02 0.000% * 0.0996% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 2383 (6.61, 3.81, 65.84 ppm): 3 chemical-shift based assignments, quality = 0.566, support = 4.74, residual support = 87.4: O HN VAL 83 - HA VAL 83 2.78 +/- 0.01 99.996% * 98.9852% (0.57 4.74 87.41) = 100.000% kept HN CYS 50 - HA VAL 83 17.72 +/- 1.08 0.002% * 0.7116% (0.97 0.02 0.02) = 0.000% HN TRP 49 - HA VAL 83 16.20 +/- 0.44 0.003% * 0.3031% (0.41 0.02 0.02) = 0.000% Distance limit 3.50 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 3.16 +/- 0.24 99.887% * 97.0740% (0.95 2.25 10.73) = 99.999% kept HN GLN 30 - HA VAL 83 11.71 +/- 0.34 0.044% * 0.8941% (0.98 0.02 0.02) = 0.000% HN GLU- 29 - HA VAL 83 10.97 +/- 0.31 0.064% * 0.5164% (0.57 0.02 0.02) = 0.000% HN LYS+ 99 - HA VAL 83 17.80 +/- 0.45 0.004% * 0.4090% (0.45 0.02 0.02) = 0.000% HE1 HIS 122 - HA VAL 83 21.94 +/- 2.24 0.001% * 0.4799% (0.53 0.02 0.02) = 0.000% HN GLU- 14 - HA VAL 83 25.50 +/- 2.07 0.000% * 0.6266% (0.69 0.02 0.02) = 0.000% Distance limit 3.86 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 = 0.722, support = 0.0199, residual support = 11.4: HD1 TRP 87 - HA VAL 83 4.31 +/- 0.15 95.298% * 16.2579% (0.73 0.02 11.52) = 96.946% kept HN TRP 27 - HA VAL 83 9.06 +/- 0.32 1.144% * 21.1793% (0.95 0.02 4.01) = 1.516% kept HE3 TRP 87 - HA VAL 83 7.60 +/- 0.26 3.231% * 6.2250% (0.28 0.02 11.52) = 1.258% kept HN ALA 91 - HA VAL 83 11.46 +/- 0.64 0.275% * 14.4837% (0.65 0.02 0.02) = 0.249% HN THR 39 - HA VAL 83 20.34 +/- 0.29 0.009% * 17.1105% (0.76 0.02 0.02) = 0.010% HN GLU- 36 - HA VAL 83 18.39 +/- 0.27 0.016% * 7.6371% (0.34 0.02 0.02) = 0.008% HN ALA 61 - HA VAL 83 20.21 +/- 0.63 0.009% * 12.6757% (0.57 0.02 0.02) = 0.007% HN LYS+ 102 - HA VAL 83 18.44 +/- 1.04 0.017% * 4.4308% (0.20 0.02 0.02) = 0.005% Distance limit 3.66 A violated in 12 structures by 0.62 A, eliminated. Peak unassigned. Peak 2386 (0.57, 3.77, 66.14 ppm): 9 chemical-shift based assignments, quality = 0.402, support = 1.85, residual support = 8.77: QD2 LEU 80 - HA VAL 24 2.08 +/- 0.29 87.195% * 70.0392% (0.41 1.89 8.77) = 95.399% kept QD1 LEU 80 - HA VAL 24 3.43 +/- 0.72 12.745% * 23.1049% (0.22 1.15 8.77) = 4.600% kept QD1 LEU 73 - HA VAL 24 7.45 +/- 0.41 0.049% * 1.4471% (0.80 0.02 0.02) = 0.001% QG2 VAL 41 - HA VAL 24 10.58 +/- 0.25 0.006% * 0.6783% (0.38 0.02 0.02) = 0.000% QD2 LEU 98 - HA VAL 24 11.28 +/- 0.48 0.004% * 0.4024% (0.22 0.02 0.02) = 0.000% QD1 LEU 63 - HA VAL 24 15.80 +/- 0.40 0.001% * 1.4471% (0.80 0.02 0.02) = 0.000% QD2 LEU 63 - HA VAL 24 17.60 +/- 0.52 0.000% * 1.6683% (0.92 0.02 0.02) = 0.000% QD2 LEU 115 - HA VAL 24 20.85 +/- 0.69 0.000% * 0.8103% (0.45 0.02 0.02) = 0.000% QD1 LEU 104 - HA VAL 24 18.92 +/- 0.60 0.000% * 0.4024% (0.22 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 2387 (2.11, 3.77, 66.14 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 65.6: O T HB VAL 24 - HA VAL 24 2.90 +/- 0.20 99.941% * 98.9275% (1.00 10.00 3.97 65.61) = 100.000% kept QB GLN 32 - HA VAL 24 10.26 +/- 0.35 0.057% * 0.0981% (0.99 1.00 0.02 0.02) = 0.000% T HB2 PRO 68 - HA VAL 24 24.48 +/- 1.15 0.000% * 0.8581% (0.87 10.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HA VAL 24 21.75 +/- 0.44 0.001% * 0.0858% (0.87 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - HA VAL 24 22.04 +/- 1.61 0.001% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - HA VAL 24 24.64 +/- 0.84 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 2388 (2.99, 3.77, 66.14 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 3.0, residual support = 22.9: T HB3 TRP 27 - HA VAL 24 3.38 +/- 0.12 99.980% * 99.7179% (1.00 10.00 3.00 22.88) = 100.000% kept QE LYS+ 106 - HA VAL 24 17.44 +/- 1.72 0.007% * 0.0647% (0.65 1.00 0.02 0.02) = 0.000% HB2 PHE 97 - HA VAL 24 19.20 +/- 0.39 0.003% * 0.0991% (0.99 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HA VAL 24 17.71 +/- 1.14 0.006% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - HA VAL 24 20.14 +/- 0.52 0.002% * 0.0486% (0.49 1.00 0.02 0.02) = 0.000% QE LYS+ 38 - HA VAL 24 20.97 +/- 0.69 0.002% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.04 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 2.80 +/- 0.03 100.000% *100.0000% (0.97 4.34 65.61) = 100.000% kept Distance limit 3.33 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 = 0.843, support = 5.52, residual support = 34.7: O HN GLU- 25 - HA VAL 24 3.63 +/- 0.02 67.033% * 65.7936% (0.92 5.63 40.07) = 79.791% kept HN ASN 28 - HA VAL 24 4.09 +/- 0.11 32.886% * 33.9668% (0.53 5.10 13.27) = 20.209% kept HN ASP- 44 - HA VAL 24 11.15 +/- 0.44 0.081% * 0.2396% (0.95 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 2391 (7.75, 3.77, 66.14 ppm): 7 chemical-shift based assignments, quality = 0.448, support = 3.15, residual support = 22.9: HN TRP 27 - HA VAL 24 3.26 +/- 0.05 99.825% * 94.8427% (0.45 3.15 22.88) = 99.998% kept HD1 TRP 87 - HA VAL 24 9.81 +/- 0.77 0.153% * 1.3325% (0.99 0.02 0.02) = 0.002% HN GLU- 36 - HA VAL 24 15.99 +/- 0.19 0.007% * 1.1662% (0.87 0.02 0.02) = 0.000% HN THR 39 - HA VAL 24 18.59 +/- 0.30 0.003% * 1.3178% (0.98 0.02 0.02) = 0.000% HN ALA 91 - HA VAL 24 15.82 +/- 0.86 0.008% * 0.2354% (0.18 0.02 0.02) = 0.000% HN LYS+ 102 - HA VAL 24 20.10 +/- 1.23 0.002% * 0.9235% (0.69 0.02 0.02) = 0.000% HN ALA 61 - HA VAL 24 20.04 +/- 0.70 0.002% * 0.1819% (0.14 0.02 0.02) = 0.000% Distance limit 3.54 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 = 3.4, residual support = 65.6: O T QG1 VAL 24 - HB VAL 24 2.12 +/- 0.02 99.989% * 98.9402% (0.98 10.00 3.40 65.61) = 100.000% kept HB3 LEU 31 - HB VAL 24 12.26 +/- 0.39 0.003% * 0.0571% (0.57 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HB2 PRO 68 12.98 +/- 1.56 0.003% * 0.0314% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 20 - HB VAL 24 11.65 +/- 0.36 0.004% * 0.0137% (0.14 1.00 0.02 0.02) = 0.000% T QG1 VAL 24 - HB2 PRO 68 22.69 +/- 0.98 0.000% * 0.5853% (0.58 10.00 0.02 0.02) = 0.000% QG1 VAL 107 - HB2 PRO 68 15.18 +/- 1.39 0.001% * 0.0434% (0.43 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HB VAL 24 20.28 +/- 0.43 0.000% * 0.0733% (0.73 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HB2 PRO 68 18.21 +/- 0.74 0.000% * 0.0338% (0.33 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB2 PRO 68 21.12 +/- 2.01 0.000% * 0.0597% (0.59 1.00 0.02 0.02) = 0.000% QB ALA 20 - HB2 PRO 68 15.62 +/- 1.58 0.001% * 0.0081% (0.08 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HB VAL 24 26.59 +/- 0.54 0.000% * 0.0531% (0.53 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB VAL 24 30.70 +/- 1.25 0.000% * 0.1009% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 2393 (1.07, 2.11, 32.16 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 3.46, residual support = 65.6: O QG2 VAL 24 - HB VAL 24 2.12 +/- 0.02 99.994% * 97.9930% (1.00 3.46 65.61) = 100.000% kept HG LEU 63 - HB2 PRO 68 11.78 +/- 1.35 0.005% * 0.3293% (0.58 0.02 0.02) = 0.000% QG1 VAL 107 - HB2 PRO 68 15.18 +/- 1.39 0.001% * 0.0748% (0.13 0.02 0.02) = 0.000% HG LEU 63 - HB VAL 24 23.55 +/- 0.63 0.000% * 0.5566% (0.98 0.02 0.02) = 0.000% QG2 VAL 24 - HB2 PRO 68 21.98 +/- 0.84 0.000% * 0.3352% (0.59 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB2 PRO 68 22.40 +/- 1.92 0.000% * 0.2173% (0.38 0.02 0.02) = 0.000% QG1 VAL 107 - HB VAL 24 20.28 +/- 0.43 0.000% * 0.1264% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB VAL 24 29.75 +/- 1.28 0.000% * 0.3674% (0.65 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 2394 (0.60, 2.11, 32.16 ppm): 14 chemical-shift based assignments, quality = 0.813, support = 1.76, residual support = 7.33: QD2 LEU 80 - HB VAL 24 3.69 +/- 0.51 74.561% * 56.9762% (0.80 1.89 8.77) = 81.536% kept QG1 VAL 83 - HB VAL 24 4.55 +/- 0.50 24.717% * 38.9142% (0.87 1.19 0.95) = 18.460% kept QD1 LEU 73 - HB VAL 24 9.73 +/- 0.42 0.256% * 0.3103% (0.41 0.02 0.02) = 0.002% QD1 LEU 104 - HB2 PRO 68 12.27 +/- 1.98 0.124% * 0.4309% (0.57 0.02 0.02) = 0.001% QD1 LEU 63 - HB2 PRO 68 10.76 +/- 1.05 0.187% * 0.1836% (0.24 0.02 0.02) = 0.001% QG2 ILE 89 - HB VAL 24 12.14 +/- 0.73 0.064% * 0.1882% (0.25 0.02 0.02) = 0.000% QD1 LEU 73 - HB2 PRO 68 12.97 +/- 0.74 0.048% * 0.1836% (0.24 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 PRO 68 14.85 +/- 1.43 0.025% * 0.3412% (0.45 0.02 0.02) = 0.000% QD1 LEU 104 - HB VAL 24 20.86 +/- 0.66 0.003% * 0.7285% (0.97 0.02 0.02) = 0.000% QD1 LEU 63 - HB VAL 24 18.07 +/- 0.36 0.006% * 0.3103% (0.41 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 PRO 68 20.19 +/- 0.51 0.003% * 0.3873% (0.51 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 PRO 68 20.23 +/- 1.25 0.003% * 0.3575% (0.47 0.02 0.02) = 0.000% QD2 LEU 115 - HB VAL 24 22.99 +/- 0.73 0.001% * 0.5769% (0.76 0.02 0.02) = 0.000% QG2 ILE 89 - HB2 PRO 68 21.54 +/- 0.56 0.002% * 0.1113% (0.15 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.04 A, kept. Peak 2395 (3.77, 2.11, 32.16 ppm): 6 chemical-shift based assignments, quality = 0.891, support = 3.94, residual support = 65.2: O T HA VAL 24 - HB VAL 24 2.90 +/- 0.20 83.919% * 96.2198% (0.90 10.00 3.97 65.61) = 99.399% kept O HD2 PRO 68 - HB2 PRO 68 3.86 +/- 0.10 16.075% * 3.0391% (0.10 1.00 5.47 35.55) = 0.601% HA LYS+ 38 - HB2 PRO 68 14.92 +/- 0.93 0.005% * 0.0569% (0.53 1.00 0.02 0.02) = 0.000% T HA VAL 24 - HB2 PRO 68 24.48 +/- 1.15 0.000% * 0.5692% (0.53 10.00 0.02 0.02) = 0.000% HA LYS+ 38 - HB VAL 24 21.61 +/- 0.50 0.001% * 0.0962% (0.90 1.00 0.02 0.02) = 0.000% HD2 PRO 68 - HB VAL 24 26.46 +/- 1.00 0.000% * 0.0188% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 2396 (2.10, 1.10, 23.10 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 3.4, residual support = 65.6: O T HB VAL 24 - QG1 VAL 24 2.12 +/- 0.02 99.990% * 98.6521% (0.92 10.00 3.40 65.61) = 100.000% kept QB GLN 32 - QG1 VAL 24 10.20 +/- 0.54 0.009% * 0.1031% (0.97 1.00 0.02 0.02) = 0.000% T HB2 PRO 68 - QG1 VAL 24 22.69 +/- 0.98 0.000% * 1.0592% (0.99 10.00 0.02 0.02) = 0.000% HG3 GLU- 100 - QG1 VAL 24 20.07 +/- 0.54 0.000% * 0.0691% (0.65 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - QG1 VAL 24 18.00 +/- 1.89 0.000% * 0.0266% (0.25 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - QG1 VAL 24 18.73 +/- 2.04 0.000% * 0.0330% (0.31 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - QG1 VAL 24 21.96 +/- 1.20 0.000% * 0.0330% (0.31 1.00 0.02 0.02) = 0.000% HG2 MET 11 - QG1 VAL 24 25.68 +/- 3.06 0.000% * 0.0238% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 2397 (8.80, 2.11, 32.16 ppm): 8 chemical-shift based assignments, quality = 0.495, support = 5.88, residual support = 38.6: HN GLU- 25 - HB VAL 24 2.78 +/- 0.51 78.035% * 70.3139% (0.53 5.85 40.07) = 90.289% kept O HN ASN 69 - HB2 PRO 68 3.73 +/- 0.65 20.833% * 28.3062% (0.20 6.15 25.49) = 9.704% kept HN ASN 28 - HB VAL 24 5.78 +/- 0.32 1.121% * 0.4214% (0.92 0.02 13.27) = 0.008% HN ASP- 44 - HB VAL 24 13.86 +/- 0.36 0.008% * 0.2585% (0.57 0.02 0.02) = 0.000% HN ASP- 44 - HB2 PRO 68 16.59 +/- 0.42 0.003% * 0.1529% (0.33 0.02 0.02) = 0.000% HN ASN 28 - HB2 PRO 68 22.26 +/- 1.04 0.000% * 0.2493% (0.55 0.02 0.02) = 0.000% HN ASN 69 - HB VAL 24 25.23 +/- 0.37 0.000% * 0.1557% (0.34 0.02 0.02) = 0.000% HN GLU- 25 - HB2 PRO 68 26.27 +/- 1.30 0.000% * 0.1421% (0.31 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.03 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 2.40 +/- 0.20 100.000% * 99.7480% (0.38 4.68 65.61) = 100.000% kept HN VAL 24 - HB2 PRO 68 26.38 +/- 1.34 0.000% * 0.2520% (0.22 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 2399 (9.23, 1.10, 23.10 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 4.09, residual support = 65.6: HN VAL 24 - QG1 VAL 24 2.16 +/- 0.30 100.000% *100.0000% (0.73 4.09 65.61) = 100.000% kept Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 2400 (8.80, 2.20, 28.95 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 6.19, residual support = 127.3: O HN GLU- 25 - HB2 GLU- 25 2.68 +/- 0.47 98.133% * 98.5476% (0.41 6.20 127.34) = 99.985% kept HN ASN 28 - HB2 GLU- 25 5.60 +/- 0.16 1.864% * 0.7585% (0.98 0.02 4.11) = 0.015% HN ASP- 44 - HB2 GLU- 25 15.87 +/- 0.35 0.003% * 0.3469% (0.45 0.02 0.02) = 0.000% HN ASN 69 - HB2 GLU- 25 24.43 +/- 0.47 0.000% * 0.3469% (0.45 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 2401 (8.80, 2.01, 28.95 ppm): 4 chemical-shift based assignments, quality = 0.42, support = 5.94, residual support = 125.5: O HN GLU- 25 - HB3 GLU- 25 2.59 +/- 0.66 97.683% * 60.8332% (0.41 6.01 127.34) = 98.515% kept HN ASN 28 - HB3 GLU- 25 5.69 +/- 0.20 2.313% * 38.7252% (0.98 1.60 4.11) = 1.485% kept HN ASP- 44 - HB3 GLU- 25 16.08 +/- 0.38 0.004% * 0.2208% (0.45 0.02 0.02) = 0.000% HN ASN 69 - HB3 GLU- 25 24.79 +/- 0.78 0.000% * 0.2208% (0.45 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.01 A, kept. Peak 2402 (8.14, 2.01, 28.95 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 5.27, residual support = 28.6: HN THR 26 - HB3 GLU- 25 3.18 +/- 0.23 99.998% * 98.7486% (0.34 5.27 28.60) = 100.000% kept HN LEU 71 - HB3 GLU- 25 19.38 +/- 0.80 0.002% * 0.8392% (0.76 0.02 0.02) = 0.000% HN GLU- 114 - HB3 GLU- 25 31.91 +/- 0.33 0.000% * 0.4121% (0.38 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 2403 (8.06, 4.18, 61.45 ppm): 10 chemical-shift based assignments, quality = 0.259, support = 2.0, residual support = 2.0: HN SER 85 - HA SER 82 3.38 +/- 0.10 98.805% * 88.7687% (0.26 2.00 2.00) = 99.979% kept HN GLN 32 - HA GLU- 25 8.49 +/- 0.19 0.405% * 3.4222% (1.00 0.02 0.02) = 0.016% HN LEU 80 - HA SER 82 7.82 +/- 0.11 0.651% * 0.3422% (0.10 0.02 0.32) = 0.003% HN SER 85 - HA GLU- 25 13.14 +/- 0.59 0.031% * 2.7403% (0.80 0.02 0.02) = 0.001% HN LEU 80 - HA GLU- 25 11.73 +/- 0.44 0.059% * 1.0563% (0.31 0.02 0.02) = 0.001% HN ALA 34 - HA GLU- 25 12.68 +/- 0.20 0.036% * 1.4069% (0.41 0.02 0.02) = 0.001% HN GLN 32 - HA SER 82 16.69 +/- 0.37 0.007% * 1.1086% (0.32 0.02 0.02) = 0.000% HN ALA 34 - HA SER 82 19.97 +/- 0.35 0.002% * 0.4558% (0.13 0.02 0.02) = 0.000% HN CYS 53 - HA SER 82 19.96 +/- 0.73 0.002% * 0.1710% (0.05 0.02 0.02) = 0.000% HN CYS 53 - HA GLU- 25 25.26 +/- 0.69 0.001% * 0.5280% (0.15 0.02 0.02) = 0.000% Distance limit 3.55 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 = 0.513, support = 5.45, residual support = 105.4: O HN GLU- 25 - HA GLU- 25 2.72 +/- 0.01 84.039% * 46.2774% (0.41 6.01 127.34) = 82.165% kept HN ASN 28 - HA GLU- 25 3.59 +/- 0.06 15.895% * 53.1091% (0.98 2.89 4.11) = 17.835% kept HN GLU- 25 - HA SER 82 9.76 +/- 0.58 0.042% * 0.0499% (0.13 0.02 0.02) = 0.000% HN ASN 28 - HA SER 82 11.24 +/- 0.35 0.017% * 0.1189% (0.32 0.02 0.02) = 0.000% HN ASP- 44 - HA GLU- 25 14.45 +/- 0.30 0.004% * 0.1679% (0.45 0.02 0.02) = 0.000% HN ASP- 44 - HA SER 82 14.74 +/- 0.40 0.003% * 0.0544% (0.15 0.02 0.02) = 0.000% HN ASN 69 - HA GLU- 25 23.49 +/- 0.32 0.000% * 0.1679% (0.45 0.02 0.02) = 0.000% HN ASN 69 - HA SER 82 28.39 +/- 0.49 0.000% * 0.0544% (0.15 0.02 0.02) = 0.000% Distance limit 3.01 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 = 0.366, support = 3.05, residual support = 5.59: HN ALA 84 - HA SER 82 4.11 +/- 0.09 58.079% * 46.7282% (0.20 4.22 6.64) = 58.559% kept HD21 ASN 28 - HA GLU- 25 4.37 +/- 0.03 40.323% * 47.6198% (0.61 1.39 4.11) = 41.432% kept HD21 ASN 28 - HA SER 82 8.89 +/- 0.35 0.585% * 0.2217% (0.20 0.02 0.02) = 0.003% HZ2 TRP 87 - HA GLU- 25 10.67 +/- 0.91 0.223% * 0.4638% (0.41 0.02 0.02) = 0.002% HE21 GLN 32 - HA GLU- 25 10.08 +/- 1.22 0.363% * 0.2512% (0.22 0.02 0.02) = 0.002% HN ALA 84 - HA GLU- 25 11.93 +/- 0.44 0.100% * 0.6843% (0.61 0.02 0.02) = 0.001% HZ2 TRP 87 - HA SER 82 9.83 +/- 0.25 0.315% * 0.1503% (0.13 0.02 0.02) = 0.001% HN LEU 63 - HA GLU- 25 24.18 +/- 0.54 0.001% * 1.1182% (0.99 0.02 0.02) = 0.000% HN ILE 56 - HA GLU- 25 26.33 +/- 0.85 0.001% * 1.0673% (0.95 0.02 0.02) = 0.000% HN ILE 56 - HA SER 82 22.59 +/- 0.70 0.002% * 0.3457% (0.31 0.02 0.02) = 0.000% HN LYS+ 111 - HA GLU- 25 27.02 +/- 0.33 0.001% * 0.6843% (0.61 0.02 0.02) = 0.000% HN LYS+ 111 - HA SER 82 22.67 +/- 0.66 0.002% * 0.2217% (0.20 0.02 0.02) = 0.000% HN LEU 63 - HA SER 82 24.95 +/- 0.39 0.001% * 0.3622% (0.32 0.02 0.02) = 0.000% HE21 GLN 32 - HA SER 82 19.81 +/- 1.37 0.005% * 0.0814% (0.07 0.02 0.02) = 0.000% Distance limit 3.78 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 = 1.22, residual support = 4.11: HB2 ASN 28 - HA GLU- 25 3.67 +/- 0.07 94.307% * 91.5517% (0.99 1.22 4.11) = 99.974% kept HB2 ASP- 86 - HA SER 82 6.13 +/- 0.56 5.100% * 0.3570% (0.24 0.02 0.02) = 0.021% QE LYS+ 33 - HA GLU- 25 11.73 +/- 1.87 0.140% * 1.5143% (1.00 0.02 0.02) = 0.002% HB2 ASP- 86 - HA GLU- 25 11.50 +/- 0.67 0.107% * 1.1020% (0.73 0.02 0.02) = 0.001% HB2 ASP- 78 - HA SER 82 11.56 +/- 0.25 0.098% * 0.2982% (0.20 0.02 0.02) = 0.000% HB2 ASN 28 - HA SER 82 12.65 +/- 0.36 0.057% * 0.4873% (0.32 0.02 0.02) = 0.000% HB2 ASN 35 - HA GLU- 25 13.26 +/- 0.52 0.043% * 0.5696% (0.38 0.02 0.02) = 0.000% HB2 ASP- 76 - HA SER 82 11.57 +/- 0.35 0.098% * 0.0973% (0.06 0.02 0.02) = 0.000% HB2 ASP- 76 - HA GLU- 25 14.16 +/- 0.76 0.031% * 0.3003% (0.20 0.02 0.02) = 0.000% HB2 ASP- 78 - HA GLU- 25 17.54 +/- 0.72 0.008% * 0.9205% (0.61 0.02 0.02) = 0.000% QE LYS+ 33 - HA SER 82 19.72 +/- 1.49 0.004% * 0.4905% (0.32 0.02 0.02) = 0.000% QE LYS+ 65 - HA GLU- 25 24.14 +/- 1.30 0.001% * 1.4010% (0.92 0.02 0.02) = 0.000% HB2 ASN 35 - HA SER 82 20.44 +/- 0.51 0.003% * 0.1845% (0.12 0.02 0.02) = 0.000% QE LYS+ 65 - HA SER 82 25.90 +/- 1.08 0.001% * 0.4538% (0.30 0.02 0.02) = 0.000% HB2 ASN 69 - HA GLU- 25 23.51 +/- 0.92 0.001% * 0.2054% (0.14 0.02 0.02) = 0.000% HB2 ASN 69 - HA SER 82 29.25 +/- 0.79 0.000% * 0.0665% (0.04 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.16 A, kept. Peak 2407 (1.36, 4.18, 61.45 ppm): 32 chemical-shift based assignments, quality = 0.31, support = 0.0196, residual support = 5.99: QB ALA 84 - HA SER 82 4.55 +/- 0.13 87.227% * 2.6264% (0.32 0.02 6.64) = 89.940% kept HB3 LEU 80 - HA SER 82 6.92 +/- 0.68 8.243% * 1.2898% (0.16 0.02 0.32) = 4.174% kept HB2 LEU 31 - HA GLU- 25 8.35 +/- 0.26 2.335% * 2.7903% (0.34 0.02 0.02) = 2.557% kept HB3 LEU 80 - HA GLU- 25 9.94 +/- 0.38 0.825% * 3.9817% (0.49 0.02 0.02) = 1.289% kept QB ALA 84 - HA GLU- 25 12.06 +/- 0.36 0.255% * 8.1077% (0.99 0.02 0.02) = 0.812% HB3 LEU 73 - HA GLU- 25 11.60 +/- 0.44 0.332% * 3.3630% (0.41 0.02 0.02) = 0.438% HG3 LYS+ 33 - HA GLU- 25 12.44 +/- 2.05 0.364% * 2.2744% (0.28 0.02 0.02) = 0.325% HG LEU 98 - HA GLU- 25 16.07 +/- 0.50 0.046% * 7.7381% (0.95 0.02 0.02) = 0.140% HB3 ASP- 44 - HA GLU- 25 17.65 +/- 0.57 0.027% * 5.9400% (0.73 0.02 0.02) = 0.062% HB VAL 42 - HA GLU- 25 17.14 +/- 0.36 0.031% * 2.7903% (0.34 0.02 0.02) = 0.034% HB3 ASP- 44 - HA SER 82 16.64 +/- 0.36 0.038% * 1.9242% (0.24 0.02 0.02) = 0.028% HB2 LEU 31 - HA SER 82 14.77 +/- 0.34 0.078% * 0.9039% (0.11 0.02 0.02) = 0.028% HB3 LEU 73 - HA SER 82 15.40 +/- 0.59 0.062% * 1.0894% (0.13 0.02 0.02) = 0.027% HG LEU 98 - HA SER 82 17.92 +/- 0.39 0.024% * 2.5067% (0.31 0.02 0.02) = 0.024% HB3 PRO 93 - HA SER 82 18.05 +/- 0.40 0.023% * 2.6440% (0.32 0.02 0.02) = 0.024% HB3 PRO 93 - HA GLU- 25 22.41 +/- 0.76 0.006% * 8.1620% (1.00 0.02 0.02) = 0.020% HG3 LYS+ 106 - HA GLU- 25 21.64 +/- 0.94 0.008% * 5.2918% (0.65 0.02 0.02) = 0.016% HB2 LEU 63 - HA GLU- 25 22.43 +/- 0.83 0.006% * 4.9615% (0.61 0.02 0.02) = 0.012% HG3 LYS+ 102 - HA GLU- 25 22.06 +/- 1.54 0.008% * 3.6674% (0.45 0.02 0.02) = 0.011% HG3 LYS+ 106 - HA SER 82 19.90 +/- 0.86 0.013% * 1.7142% (0.21 0.02 0.02) = 0.009% QB ALA 124 - HA GLU- 25 26.04 +/- 1.01 0.003% * 7.0957% (0.87 0.02 0.02) = 0.007% HB VAL 42 - HA SER 82 19.93 +/- 0.43 0.013% * 0.9039% (0.11 0.02 0.02) = 0.005% HG3 LYS+ 33 - HA SER 82 20.80 +/- 1.86 0.012% * 0.7368% (0.09 0.02 0.02) = 0.003% HB2 LEU 63 - HA SER 82 23.33 +/- 0.49 0.005% * 1.6072% (0.20 0.02 0.02) = 0.003% HG3 LYS+ 65 - HA GLU- 25 25.97 +/- 1.28 0.003% * 2.7903% (0.34 0.02 0.02) = 0.003% HG3 LYS+ 102 - HA SER 82 24.04 +/- 1.22 0.004% * 1.1880% (0.15 0.02 0.02) = 0.002% QB ALA 124 - HA SER 82 28.71 +/- 0.77 0.001% * 2.2986% (0.28 0.02 0.02) = 0.001% HB2 LYS+ 112 - HA GLU- 25 31.91 +/- 0.48 0.001% * 4.3037% (0.53 0.02 0.02) = 0.001% HG2 LYS+ 111 - HA SER 82 24.27 +/- 0.93 0.004% * 0.7368% (0.09 0.02 0.02) = 0.001% HG2 LYS+ 111 - HA GLU- 25 29.44 +/- 0.54 0.001% * 2.2744% (0.28 0.02 0.02) = 0.001% HB2 LYS+ 112 - HA SER 82 28.21 +/- 0.62 0.002% * 1.3942% (0.17 0.02 0.02) = 0.001% HG3 LYS+ 65 - HA SER 82 28.23 +/- 1.17 0.002% * 0.9039% (0.11 0.02 0.02) = 0.001% Distance limit 3.46 A violated in 20 structures by 0.99 A, eliminated. Peak unassigned. Peak 2408 (1.04, 4.18, 61.45 ppm): 10 chemical-shift based assignments, quality = 0.549, support = 0.0196, residual support = 0.0196: QG2 VAL 108 - HA SER 82 14.63 +/- 1.09 60.510% * 7.4304% (0.30 0.02 0.02) = 44.850% kept QG2 VAL 108 - HA GLU- 25 18.57 +/- 0.93 14.390% * 22.9376% (0.92 0.02 0.02) = 32.927% kept HB2 LEU 104 - HA GLU- 25 22.55 +/- 0.50 4.658% * 19.8967% (0.80 0.02 0.02) = 9.246% kept QD1 ILE 119 - HA GLU- 25 23.10 +/- 0.58 4.077% * 12.0948% (0.49 0.02 0.02) = 4.919% kept HB2 LEU 104 - HA SER 82 23.63 +/- 0.58 3.468% * 6.4453% (0.26 0.02 0.02) = 2.230% kept HG LEU 63 - HA GLU- 25 23.63 +/- 0.79 3.545% * 5.5320% (0.22 0.02 0.02) = 1.956% kept QD1 ILE 119 - HA SER 82 22.66 +/- 0.46 4.454% * 3.9180% (0.16 0.02 0.02) = 1.741% kept HG3 LYS+ 112 - HA GLU- 25 31.34 +/- 1.14 0.652% * 15.0711% (0.61 0.02 0.02) = 0.980% HG3 LYS+ 112 - HA SER 82 27.91 +/- 1.10 1.275% * 4.8821% (0.20 0.02 0.02) = 0.621% HG LEU 63 - HA SER 82 24.23 +/- 0.61 2.972% * 1.7920% (0.07 0.02 0.02) = 0.531% Distance limit 3.83 A violated in 20 structures by 9.71 A, eliminated. Peak unassigned. Peak 2409 (2.22, 4.15, 66.74 ppm): 9 chemical-shift based assignments, quality = 0.249, support = 2.05, residual support = 10.2: HB2 GLU- 29 - HA THR 26 2.33 +/- 0.63 91.676% * 15.7461% (0.22 1.13 1.93) = 68.873% kept HB2 GLU- 25 - HA THR 26 4.30 +/- 0.51 8.314% * 78.4707% (0.31 4.07 28.60) = 31.127% kept HB3 ASP- 76 - HA THR 26 14.08 +/- 0.78 0.004% * 1.1195% (0.90 0.02 0.02) = 0.000% HB2 MET 96 - HA THR 26 15.78 +/- 0.30 0.002% * 1.1195% (0.90 0.02 0.02) = 0.000% QG GLN 17 - HA THR 26 15.56 +/- 1.61 0.002% * 0.5132% (0.41 0.02 0.02) = 0.000% HG2 GLU- 100 - HA THR 26 20.05 +/- 1.31 0.000% * 1.1808% (0.95 0.02 0.02) = 0.000% HB VAL 70 - HA THR 26 18.59 +/- 0.62 0.001% * 0.6076% (0.49 0.02 0.02) = 0.000% HB2 ASP- 105 - HA THR 26 24.26 +/- 0.30 0.000% * 0.8574% (0.69 0.02 0.02) = 0.000% HG3 MET 92 - HA THR 26 24.69 +/- 1.33 0.000% * 0.3853% (0.31 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.03 A, kept. Peak 2410 (8.14, 4.15, 66.74 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 4.63, residual support = 35.6: O HN THR 26 - HA THR 26 2.82 +/- 0.01 99.996% * 98.5777% (0.34 4.63 35.58) = 100.000% kept HN LEU 71 - HA THR 26 15.31 +/- 0.49 0.004% * 0.9539% (0.76 0.02 0.02) = 0.000% HN GLU- 114 - HA THR 26 29.63 +/- 0.41 0.000% * 0.4684% (0.38 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 2411 (8.32, 4.15, 66.74 ppm): 6 chemical-shift based assignments, quality = 0.454, support = 1.38, residual support = 3.5: HN GLU- 29 - HA THR 26 3.07 +/- 0.15 85.114% * 14.3341% (0.22 0.97 1.93) = 50.229% kept HN GLN 30 - HA THR 26 4.19 +/- 0.23 14.874% * 81.2770% (0.69 1.79 5.09) = 49.771% kept HN GLU- 14 - HA THR 26 16.84 +/- 2.59 0.005% * 1.2962% (0.98 0.02 0.02) = 0.000% HN ASP- 86 - HA THR 26 15.39 +/- 0.41 0.005% * 0.8021% (0.61 0.02 0.02) = 0.000% HN LYS+ 99 - HA THR 26 19.53 +/- 0.43 0.001% * 1.1046% (0.84 0.02 0.02) = 0.000% HE1 HIS 122 - HA THR 26 22.84 +/- 1.35 0.001% * 1.1860% (0.90 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 2412 (7.36, 4.23, 69.37 ppm): 6 chemical-shift based assignments, quality = 0.382, support = 2.23, residual support = 14.1: HN THR 23 - HB THR 26 3.52 +/- 0.18 97.124% * 68.5619% (0.38 2.25 14.25) = 98.859% kept HD2 HIS 22 - HB THR 26 6.76 +/- 1.01 2.855% * 26.9184% (0.99 0.33 0.02) = 1.141% kept HD21 ASN 35 - HB THR 26 16.04 +/- 0.55 0.011% * 1.1154% (0.69 0.02 0.02) = 0.000% QE PHE 95 - HB THR 26 17.78 +/- 0.85 0.006% * 0.5539% (0.34 0.02 0.02) = 0.000% HD1 TRP 49 - HB THR 26 21.26 +/- 0.88 0.002% * 1.6095% (0.99 0.02 0.02) = 0.000% HN LEU 67 - HB THR 26 21.97 +/- 0.52 0.002% * 1.2410% (0.76 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.02 A, kept. Peak 2413 (7.74, 4.23, 69.37 ppm): 8 chemical-shift based assignments, quality = 0.835, support = 4.41, residual support = 22.0: HN TRP 27 - HB THR 26 3.33 +/- 0.07 99.963% * 98.0639% (0.84 4.41 22.03) = 100.000% kept HD1 TRP 87 - HB THR 26 15.16 +/- 0.67 0.012% * 0.4623% (0.87 0.02 0.02) = 0.000% HN GLU- 36 - HB THR 26 15.05 +/- 0.22 0.012% * 0.2594% (0.49 0.02 0.02) = 0.000% HN THR 39 - HB THR 26 17.88 +/- 0.26 0.004% * 0.4780% (0.90 0.02 0.02) = 0.000% HN ALA 91 - HB THR 26 20.58 +/- 0.82 0.002% * 0.2594% (0.49 0.02 0.02) = 0.000% HE3 TRP 87 - HB THR 26 17.98 +/- 0.71 0.004% * 0.0933% (0.18 0.02 0.02) = 0.000% HN ALA 61 - HB THR 26 20.74 +/- 0.76 0.002% * 0.2191% (0.41 0.02 0.02) = 0.000% HN LYS+ 102 - HB THR 26 22.35 +/- 1.45 0.001% * 0.1645% (0.31 0.02 0.02) = 0.000% Distance limit 3.66 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 = 35.6: O HN THR 26 - HB THR 26 1.96 +/- 0.01 100.000% * 99.8152% (0.80 4.16 35.58) = 100.000% kept HN LEU 71 - HB THR 26 16.80 +/- 0.52 0.000% * 0.1848% (0.31 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 2415 (4.62, 1.50, 23.02 ppm): 4 chemical-shift based assignments, quality = 0.193, support = 0.743, residual support = 2.66: HA CYS 21 - QG2 THR 26 2.94 +/- 0.29 99.094% * 23.7935% (0.18 0.75 2.73) = 97.397% kept HA ALA 20 - QG2 THR 26 6.52 +/- 0.30 0.851% * 74.0232% (0.87 0.47 0.02) = 2.601% kept HA LEU 71 - QG2 THR 26 10.52 +/- 0.63 0.053% * 0.5590% (0.15 0.02 0.02) = 0.001% HA LYS+ 102 - QG2 THR 26 17.92 +/- 0.56 0.002% * 1.6243% (0.45 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.01 A, kept. Not enough quality. Peak unassigned. Peak 2416 (2.07, 1.50, 23.02 ppm): 8 chemical-shift based assignments, quality = 0.878, support = 0.0199, residual support = 0.0199: HB2 GLU- 14 - QG2 THR 26 10.91 +/- 1.82 71.552% * 18.7520% (0.92 0.02 0.02) = 81.191% kept HB2 PRO 93 - QG2 THR 26 15.88 +/- 0.70 9.197% * 12.3210% (0.61 0.02 0.02) = 6.857% kept HG2 MET 11 - QG2 THR 26 18.61 +/- 2.82 4.063% * 19.2160% (0.95 0.02 0.02) = 4.724% kept HG2 PRO 58 - QG2 THR 26 20.19 +/- 0.68 2.053% * 17.6208% (0.87 0.02 0.02) = 2.189% kept HG3 PRO 52 - QG2 THR 26 20.32 +/- 1.23 2.042% * 17.6208% (0.87 0.02 0.02) = 2.177% kept HB VAL 108 - QG2 THR 26 18.65 +/- 0.94 3.638% * 5.0653% (0.25 0.02 0.02) = 1.115% kept HB2 PRO 68 - QG2 THR 26 17.35 +/- 1.42 5.705% * 3.1343% (0.15 0.02 0.02) = 1.082% kept HB2 ARG+ 54 - QG2 THR 26 20.87 +/- 1.00 1.752% * 6.2698% (0.31 0.02 0.02) = 0.665% Distance limit 3.33 A violated in 20 structures by 6.92 A, eliminated. Peak unassigned. Peak 2417 (2.73, 1.50, 23.02 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 0.75, residual support = 5.09: T HG2 GLN 30 - QG2 THR 26 3.12 +/- 0.36 99.363% * 99.5048% (0.99 10.00 0.75 5.09) = 99.998% kept HB3 ASN 28 - QG2 THR 26 7.49 +/- 0.11 0.631% * 0.2584% (0.97 1.00 0.02 0.15) = 0.002% QE LYS+ 121 - QG2 THR 26 18.78 +/- 2.31 0.003% * 0.1624% (0.61 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - QG2 THR 26 17.87 +/- 0.58 0.003% * 0.0744% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.05 A, kept. Peak 2419 (0.58, 2.99, 30.32 ppm): 7 chemical-shift based assignments, quality = 0.794, support = 2.73, residual support = 8.31: QD2 LEU 80 - HB3 TRP 27 2.85 +/- 0.32 80.461% * 57.8158% (0.80 2.80 8.28) = 94.980% kept QD1 LEU 73 - HB3 TRP 27 4.81 +/- 0.47 4.254% * 34.0353% (1.00 1.32 12.50) = 2.956% kept QG1 VAL 83 - HB3 TRP 27 3.92 +/- 0.44 15.270% * 6.6193% (0.18 1.47 4.01) = 2.064% kept QD1 LEU 63 - HB3 TRP 27 13.35 +/- 0.42 0.008% * 0.5154% (1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HB3 TRP 27 15.08 +/- 0.58 0.004% * 0.2918% (0.57 0.02 0.02) = 0.000% QD1 LEU 104 - HB3 TRP 27 17.02 +/- 0.53 0.002% * 0.2918% (0.57 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 TRP 27 18.63 +/- 0.75 0.001% * 0.4305% (0.84 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 2420 (3.78, 2.99, 30.32 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 3.0, residual support = 22.9: T HA VAL 24 - HB3 TRP 27 3.38 +/- 0.12 99.154% * 98.5200% (0.76 10.00 3.00 22.88) = 100.000% kept HA VAL 83 - HB3 TRP 27 7.59 +/- 0.38 0.836% * 0.0174% (0.14 1.00 0.02 4.01) = 0.000% T HA LYS+ 38 - HB3 TRP 27 17.75 +/- 0.32 0.005% * 1.2636% (0.98 10.00 0.02 0.02) = 0.000% T HA GLU- 100 - HB3 TRP 27 17.88 +/- 0.61 0.005% * 0.1989% (0.15 10.00 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.03 A, kept. Peak 2421 (3.77, 3.56, 30.32 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 3.0, residual support = 22.9: HA VAL 24 - HB2 TRP 27 2.06 +/- 0.09 99.999% * 99.1878% (0.97 3.00 22.88) = 100.000% kept HA LYS+ 38 - HB2 TRP 27 17.94 +/- 0.35 0.000% * 0.5487% (0.80 0.02 0.02) = 0.000% HA ALA 61 - HB2 TRP 27 18.17 +/- 0.68 0.000% * 0.0927% (0.14 0.02 0.02) = 0.000% HD2 PRO 68 - HB2 TRP 27 21.76 +/- 1.08 0.000% * 0.1709% (0.25 0.02 0.02) = 0.000% Distance limit 3.13 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 = 0.952, support = 2.83, residual support = 8.07: QD2 LEU 80 - HB2 TRP 27 2.80 +/- 0.33 80.722% * 80.0633% (0.98 2.89 8.28) = 95.272% kept QG1 VAL 83 - HB2 TRP 27 3.74 +/- 0.36 18.073% * 17.7127% (0.38 1.67 4.01) = 4.719% kept QD1 LEU 73 - HB2 TRP 27 5.78 +/- 0.38 1.196% * 0.5077% (0.90 0.02 12.50) = 0.009% QD1 LEU 63 - HB2 TRP 27 14.57 +/- 0.41 0.004% * 0.5077% (0.90 0.02 0.02) = 0.000% QD1 LEU 104 - HB2 TRP 27 17.63 +/- 0.50 0.001% * 0.4728% (0.84 0.02 0.02) = 0.000% QD2 LEU 63 - HB2 TRP 27 16.26 +/- 0.58 0.002% * 0.1747% (0.31 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 TRP 27 19.88 +/- 0.73 0.001% * 0.5611% (0.99 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 2423 (0.01, 4.13, 56.27 ppm): 1 chemical-shift based assignment, quality = 0.764, support = 3.02, residual support = 19.3: QD1 LEU 31 - HA ASN 28 3.36 +/- 0.22 100.000% *100.0000% (0.76 3.02 19.31) = 100.000% kept Distance limit 3.57 A violated in 0 structures by 0.01 A, kept. Peak 2424 (4.03, 2.16, 36.74 ppm): 8 chemical-shift based assignments, quality = 0.223, support = 4.41, residual support = 89.4: O T HA GLU- 29 - HG3 GLU- 29 3.33 +/- 0.37 99.411% * 97.0747% (0.22 10.00 4.41 89.43) = 99.992% kept T HA LYS+ 33 - HG3 GLU- 29 9.05 +/- 0.84 0.488% * 1.4873% (0.34 10.00 0.02 0.02) = 0.008% HB2 SER 37 - HG3 GLU- 29 14.45 +/- 1.43 0.031% * 0.4208% (0.97 1.00 0.02 0.02) = 0.000% HA VAL 70 - HG3 GLU- 29 17.10 +/- 1.43 0.010% * 0.2821% (0.65 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG3 GLU- 29 12.99 +/- 0.63 0.032% * 0.0673% (0.15 1.00 0.02 0.02) = 0.000% HA VAL 18 - HG3 GLU- 29 15.40 +/- 1.59 0.023% * 0.0863% (0.20 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HG3 GLU- 29 19.23 +/- 2.05 0.005% * 0.2995% (0.69 1.00 0.02 0.02) = 0.000% HA GLN 116 - HG3 GLU- 29 29.20 +/- 1.22 0.000% * 0.2821% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.03 A, kept. Peak 2425 (7.19, 3.56, 30.32 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 3.66, residual support = 96.7: O HD1 TRP 27 - HB2 TRP 27 2.61 +/- 0.01 99.357% * 98.5329% (0.98 3.66 96.70) = 99.997% kept HE21 GLN 30 - HB2 TRP 27 7.39 +/- 1.93 0.642% * 0.5077% (0.92 0.02 0.02) = 0.003% QD PHE 59 - HB2 TRP 27 17.66 +/- 0.49 0.001% * 0.5391% (0.98 0.02 0.02) = 0.000% HH2 TRP 49 - HB2 TRP 27 21.00 +/- 1.55 0.000% * 0.4203% (0.76 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 2426 (7.74, 3.56, 30.32 ppm): 8 chemical-shift based assignments, quality = 0.764, support = 5.18, residual support = 96.7: O HN TRP 27 - HB2 TRP 27 2.07 +/- 0.04 99.988% * 98.1666% (0.76 5.18 96.70) = 100.000% kept HD1 TRP 87 - HB2 TRP 27 10.08 +/- 0.62 0.008% * 0.4576% (0.92 0.02 6.21) = 0.000% HN GLU- 36 - HB2 TRP 27 14.29 +/- 0.18 0.001% * 0.2807% (0.57 0.02 0.02) = 0.000% HN THR 39 - HB2 TRP 27 16.70 +/- 0.24 0.000% * 0.4690% (0.95 0.02 0.02) = 0.000% HE3 TRP 87 - HB2 TRP 27 12.81 +/- 0.67 0.002% * 0.0671% (0.14 0.02 6.21) = 0.000% HN ALA 91 - HB2 TRP 27 16.37 +/- 0.84 0.000% * 0.2038% (0.41 0.02 0.02) = 0.000% HN LYS+ 102 - HB2 TRP 27 18.76 +/- 1.33 0.000% * 0.1861% (0.38 0.02 0.02) = 0.000% HN ALA 61 - HB2 TRP 27 18.71 +/- 0.76 0.000% * 0.1691% (0.34 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 2427 (8.81, 3.56, 30.32 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 5.59, residual support = 49.2: HN ASN 28 - HB2 TRP 27 2.89 +/- 0.14 94.143% * 99.5640% (0.92 5.59 49.18) = 99.996% kept HN GLU- 25 - HB2 TRP 27 4.62 +/- 0.07 5.793% * 0.0595% (0.15 0.02 0.24) = 0.004% HN ASP- 44 - HB2 TRP 27 9.82 +/- 0.36 0.064% * 0.0676% (0.18 0.02 0.02) = 0.000% HN ASN 69 - HB2 TRP 27 20.55 +/- 0.35 0.001% * 0.3089% (0.80 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 2428 (7.33, 2.99, 30.32 ppm): 7 chemical-shift based assignments, quality = 0.784, support = 4.13, residual support = 87.9: O HE3 TRP 27 - HB3 TRP 27 2.98 +/- 0.08 87.420% * 56.7910% (0.76 4.30 96.70) = 90.649% kept HN THR 23 - HB3 TRP 27 4.19 +/- 0.27 12.150% * 42.1454% (0.98 2.49 2.38) = 9.350% kept HD2 HIS 22 - HB3 TRP 27 7.41 +/- 0.52 0.414% * 0.0770% (0.22 0.02 0.02) = 0.001% QE PHE 95 - HB3 TRP 27 13.37 +/- 0.80 0.012% * 0.3426% (0.99 0.02 0.02) = 0.000% HN LEU 67 - HB3 TRP 27 19.02 +/- 0.38 0.001% * 0.2374% (0.69 0.02 0.02) = 0.000% HD1 TRP 49 - HB3 TRP 27 17.68 +/- 0.83 0.002% * 0.1179% (0.34 0.02 0.02) = 0.000% QD PHE 55 - HB3 TRP 27 21.37 +/- 0.80 0.001% * 0.2887% (0.84 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 2429 (7.19, 2.99, 30.32 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 4.08, residual support = 96.6: O HD1 TRP 27 - HB3 TRP 27 3.59 +/- 0.04 87.923% * 98.6843% (0.98 4.08 96.70) = 99.937% kept HE21 GLN 30 - HB3 TRP 27 6.28 +/- 1.97 12.064% * 0.4553% (0.92 0.02 0.02) = 0.063% QD PHE 59 - HB3 TRP 27 16.32 +/- 0.51 0.010% * 0.4834% (0.98 0.02 0.02) = 0.000% HH2 TRP 49 - HB3 TRP 27 20.19 +/- 1.40 0.003% * 0.3769% (0.76 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 2430 (7.74, 2.99, 30.32 ppm): 8 chemical-shift based assignments, quality = 0.764, support = 5.43, residual support = 96.7: O HN TRP 27 - HB3 TRP 27 2.97 +/- 0.09 99.882% * 98.2480% (0.76 5.43 96.70) = 100.000% kept HD1 TRP 87 - HB3 TRP 27 9.91 +/- 0.57 0.080% * 0.4373% (0.92 0.02 6.21) = 0.000% HN GLU- 36 - HB3 TRP 27 14.36 +/- 0.11 0.008% * 0.2682% (0.57 0.02 0.02) = 0.000% HN THR 39 - HB3 TRP 27 16.29 +/- 0.27 0.004% * 0.4482% (0.95 0.02 0.02) = 0.000% HE3 TRP 87 - HB3 TRP 27 12.85 +/- 0.64 0.016% * 0.0641% (0.14 0.02 6.21) = 0.000% HN ALA 91 - HB3 TRP 27 15.75 +/- 0.81 0.005% * 0.1948% (0.41 0.02 0.02) = 0.000% HN ALA 61 - HB3 TRP 27 17.00 +/- 0.76 0.003% * 0.1616% (0.34 0.02 0.02) = 0.000% HN LYS+ 102 - HB3 TRP 27 18.55 +/- 1.26 0.002% * 0.1778% (0.38 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 2431 (8.82, 2.99, 30.32 ppm): 2 chemical-shift based assignments, quality = 0.647, support = 6.06, residual support = 49.2: HN ASN 28 - HB3 TRP 27 4.11 +/- 0.07 99.991% * 99.4968% (0.65 6.06 49.18) = 100.000% kept HN ASN 69 - HB3 TRP 27 19.34 +/- 0.38 0.009% * 0.5032% (0.99 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 1 structures by 0.48 A, kept. Peak 2432 (7.88, 4.13, 56.27 ppm): 5 chemical-shift based assignments, quality = 0.223, support = 3.74, residual support = 19.3: HN LEU 31 - HA ASN 28 3.09 +/- 0.11 99.949% * 95.3272% (0.22 3.74 19.31) = 99.999% kept HN LYS+ 38 - HA ASN 28 13.08 +/- 0.27 0.018% * 2.2454% (0.98 0.02 0.02) = 0.000% HN SER 37 - HA ASN 28 11.91 +/- 0.21 0.031% * 0.4012% (0.18 0.02 0.02) = 0.000% HN ASP- 62 - HA ASN 28 21.05 +/- 0.69 0.001% * 0.6369% (0.28 0.02 0.02) = 0.000% HN ARG+ 54 - HA ASN 28 24.19 +/- 0.86 0.000% * 1.3894% (0.61 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 2433 (8.34, 4.13, 56.27 ppm): 5 chemical-shift based assignments, quality = 0.175, support = 4.79, residual support = 8.36: HN GLN 30 - HA ASN 28 3.92 +/- 0.07 99.060% * 93.8743% (0.18 4.79 8.36) = 99.994% kept HN ASN 35 - HA ASN 28 8.66 +/- 0.23 0.873% * 0.4979% (0.22 0.02 0.02) = 0.005% HN LYS+ 99 - HA ASN 28 14.12 +/- 0.50 0.047% * 2.0643% (0.92 0.02 0.02) = 0.001% HE1 HIS 122 - HA ASN 28 19.46 +/- 2.08 0.009% * 1.9398% (0.87 0.02 0.02) = 0.000% HN GLU- 14 - HA ASN 28 19.25 +/- 2.52 0.011% * 1.6238% (0.73 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.09 A, kept. Peak 2434 (8.82, 2.93, 38.30 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 6.96, residual support = 103.9: O HN ASN 28 - HB2 ASN 28 2.81 +/- 0.06 99.969% * 99.3377% (0.65 6.96 103.93) = 100.000% kept HN ASN 28 - HB2 ASN 35 11.12 +/- 0.56 0.027% * 0.0888% (0.20 0.02 0.02) = 0.000% HN ASN 69 - HB2 ASN 35 15.77 +/- 0.55 0.003% * 0.1361% (0.31 0.02 0.02) = 0.000% HN ASN 69 - HB2 ASN 28 20.92 +/- 0.34 0.001% * 0.4374% (0.99 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 2435 (6.96, 2.73, 38.30 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 4.16, residual support = 103.9: O HD22 ASN 28 - HB3 ASN 28 3.03 +/- 0.07 99.996% * 99.8778% (0.98 4.16 103.93) = 100.000% kept QE PHE 72 - HB3 ASN 28 16.27 +/- 0.47 0.004% * 0.1222% (0.25 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 2436 (7.62, 2.73, 38.30 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 3.23, residual support = 103.9: O HD21 ASN 28 - HB3 ASN 28 3.87 +/- 0.03 98.134% * 98.5291% (0.87 3.23 103.93) = 99.987% kept HZ2 TRP 87 - HB3 ASN 28 7.79 +/- 0.81 1.827% * 0.6893% (0.98 0.02 0.02) = 0.013% QE PHE 60 - HB3 ASN 28 14.67 +/- 0.77 0.035% * 0.4831% (0.69 0.02 0.02) = 0.000% HN LEU 63 - HB3 ASN 28 21.96 +/- 0.69 0.003% * 0.1754% (0.25 0.02 0.02) = 0.000% HN ILE 56 - HB3 ASN 28 25.16 +/- 0.94 0.001% * 0.1232% (0.18 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.50 A, kept. Peak 2437 (8.31, 2.73, 38.30 ppm): 6 chemical-shift based assignments, quality = 0.517, support = 5.37, residual support = 28.3: HN GLU- 29 - HB3 ASN 28 3.96 +/- 0.08 87.054% * 45.9974% (0.45 5.74 31.69) = 85.536% kept HN GLN 30 - HB3 ASN 28 5.45 +/- 0.09 12.782% * 52.9723% (0.92 3.21 8.36) = 14.463% kept HN ASP- 86 - HB3 ASN 28 11.85 +/- 0.50 0.124% * 0.3102% (0.87 0.02 0.02) = 0.001% HN LYS+ 99 - HB3 ASN 28 15.10 +/- 0.61 0.029% * 0.2025% (0.57 0.02 0.02) = 0.000% HN GLU- 14 - HB3 ASN 28 20.95 +/- 2.66 0.006% * 0.2863% (0.80 0.02 0.02) = 0.000% HE1 HIS 122 - HB3 ASN 28 21.45 +/- 2.26 0.005% * 0.2313% (0.65 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.16 A, kept. Peak 2438 (8.81, 2.73, 38.30 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 6.6, residual support = 103.9: O HN ASN 28 - HB3 ASN 28 3.52 +/- 0.02 98.656% * 99.6302% (0.92 6.60 103.93) = 99.999% kept HN GLU- 25 - HB3 ASN 28 7.25 +/- 0.10 1.291% * 0.0505% (0.15 0.02 4.11) = 0.001% HN ASP- 44 - HB3 ASN 28 12.43 +/- 0.31 0.051% * 0.0573% (0.18 0.02 0.02) = 0.000% HN ASN 69 - HB3 ASN 28 20.54 +/- 0.40 0.003% * 0.2620% (0.80 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.13 A, kept. Peak 2439 (8.33, 2.93, 38.30 ppm): 10 chemical-shift based assignments, quality = 0.37, support = 0.0197, residual support = 8.16: HN GLN 30 - HB2 ASN 28 4.83 +/- 0.12 95.968% * 7.8959% (0.38 0.02 8.36) = 97.567% kept HN LYS+ 99 - HB2 ASN 35 9.95 +/- 0.66 1.373% * 6.5298% (0.31 0.02 0.02) = 1.154% kept HN GLN 30 - HB2 ASN 35 9.19 +/- 0.53 2.140% * 2.4562% (0.12 0.02 0.02) = 0.677% HN ASP- 86 - HB2 ASN 28 12.68 +/- 0.48 0.299% * 6.4934% (0.31 0.02 0.02) = 0.250% HN LYS+ 99 - HB2 ASN 28 16.50 +/- 0.58 0.062% * 20.9915% (1.00 0.02 0.02) = 0.169% HN GLU- 14 - HB2 ASN 28 20.29 +/- 2.70 0.027% * 19.9013% (0.95 0.02 0.02) = 0.069% HE1 HIS 122 - HB2 ASN 35 18.14 +/- 2.32 0.055% * 6.5298% (0.31 0.02 0.02) = 0.046% HE1 HIS 122 - HB2 ASN 28 22.30 +/- 2.04 0.012% * 20.9915% (1.00 0.02 0.02) = 0.034% HN GLU- 14 - HB2 ASN 35 19.38 +/- 2.62 0.034% * 6.1907% (0.29 0.02 0.02) = 0.027% HN ASP- 86 - HB2 ASN 35 18.66 +/- 0.57 0.029% * 2.0199% (0.10 0.02 0.02) = 0.008% Distance limit 3.11 A violated in 20 structures by 1.71 A, eliminated. Peak unassigned. Peak 2440 (7.62, 2.93, 38.30 ppm): 6 chemical-shift based assignments, quality = 0.606, support = 3.49, residual support = 103.9: O HD21 ASN 28 - HB2 ASN 28 4.09 +/- 0.02 98.682% * 97.7370% (0.61 3.49 103.93) = 99.992% kept HZ2 TRP 87 - HB2 ASN 28 9.12 +/- 0.81 0.959% * 0.7400% (0.80 0.02 0.02) = 0.007% QE PHE 60 - HB2 ASN 28 14.99 +/- 0.74 0.043% * 0.8531% (0.92 0.02 0.02) = 0.000% HZ2 TRP 87 - HB2 ASN 35 12.42 +/- 0.67 0.133% * 0.2302% (0.25 0.02 0.02) = 0.000% HD21 ASN 28 - HB2 ASN 35 12.16 +/- 0.60 0.149% * 0.1744% (0.19 0.02 0.02) = 0.000% QE PHE 60 - HB2 ASN 35 15.93 +/- 1.22 0.033% * 0.2654% (0.29 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.54 A, kept. Peak 2441 (8.33, 4.00, 59.66 ppm): 15 chemical-shift based assignments, quality = 0.486, support = 6.03, residual support = 24.4: O HN GLN 30 - HA GLU- 29 3.56 +/- 0.02 96.457% * 96.5292% (0.49 6.03 24.39) = 99.997% kept HN GLN 30 - HA GLN 32 6.73 +/- 0.11 2.106% * 0.0717% (0.11 0.02 1.69) = 0.002% HN GLN 30 - HA LYS+ 33 7.39 +/- 0.23 1.223% * 0.0879% (0.13 0.02 0.13) = 0.001% HN LYS+ 99 - HA GLN 32 11.97 +/- 0.68 0.070% * 0.1422% (0.22 0.02 0.02) = 0.000% HN GLU- 14 - HA LYS+ 33 14.48 +/- 2.76 0.049% * 0.1789% (0.27 0.02 0.02) = 0.000% HN GLU- 14 - HA GLU- 29 17.43 +/- 2.89 0.013% * 0.6522% (0.99 0.02 0.02) = 0.000% HN LYS+ 99 - HA GLU- 29 16.42 +/- 0.67 0.010% * 0.6351% (0.96 0.02 0.02) = 0.000% HN LYS+ 99 - HA LYS+ 33 13.79 +/- 0.44 0.029% * 0.1742% (0.26 0.02 0.02) = 0.000% HN ASP- 86 - HA GLU- 29 16.11 +/- 0.41 0.011% * 0.2705% (0.41 0.02 0.02) = 0.000% HE1 HIS 122 - HA GLU- 29 21.69 +/- 1.67 0.002% * 0.6522% (0.99 0.02 0.02) = 0.000% HN GLU- 14 - HA GLN 32 18.52 +/- 2.68 0.008% * 0.1461% (0.22 0.02 0.02) = 0.000% HE1 HIS 122 - HA LYS+ 33 18.66 +/- 1.33 0.005% * 0.1789% (0.27 0.02 0.02) = 0.000% HE1 HIS 122 - HA GLN 32 19.20 +/- 2.06 0.005% * 0.1461% (0.22 0.02 0.02) = 0.000% HN ASP- 86 - HA GLN 32 17.30 +/- 0.30 0.007% * 0.0606% (0.09 0.02 0.02) = 0.000% HN ASP- 86 - HA LYS+ 33 20.82 +/- 0.24 0.002% * 0.0742% (0.11 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.50 A, kept. Peak 2442 (8.31, 2.25, 30.32 ppm): 6 chemical-shift based assignments, quality = 0.548, support = 5.85, residual support = 71.1: O HN GLU- 29 - HB2 GLU- 29 2.44 +/- 0.43 85.498% * 29.9736% (0.41 5.75 89.43) = 71.845% kept HN GLN 30 - HB2 GLU- 29 3.34 +/- 0.55 14.497% * 69.2748% (0.90 6.09 24.39) = 28.155% kept HN GLU- 14 - HB2 GLU- 29 16.51 +/- 2.76 0.002% * 0.2118% (0.84 0.02 0.02) = 0.000% HN ASP- 86 - HB2 GLU- 29 16.15 +/- 0.67 0.001% * 0.2118% (0.84 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 GLU- 29 18.28 +/- 0.58 0.001% * 0.1538% (0.61 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 GLU- 29 22.27 +/- 1.70 0.000% * 0.1742% (0.69 0.02 0.02) = 0.000% Distance limit 3.17 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 = 0.641, support = 5.27, residual support = 58.6: O HN GLU- 29 - HB3 GLU- 29 3.19 +/- 0.58 66.095% * 35.5345% (0.41 5.78 89.43) = 52.595% kept HN GLN 30 - HB3 GLU- 29 3.69 +/- 0.23 33.505% * 63.1822% (0.90 4.71 24.39) = 47.405% kept HN GLN 30 - QB GLU- 36 8.54 +/- 0.27 0.217% * 0.0832% (0.28 0.02 0.02) = 0.000% HN GLU- 29 - QB GLU- 36 9.43 +/- 0.31 0.121% * 0.0381% (0.13 0.02 0.02) = 0.000% HN GLU- 14 - HB3 GLU- 29 15.96 +/- 2.92 0.013% * 0.2500% (0.84 0.02 0.02) = 0.000% HN GLU- 14 - QB GLU- 36 14.64 +/- 2.66 0.020% * 0.0775% (0.26 0.02 0.02) = 0.000% HN LYS+ 99 - QB GLU- 36 12.93 +/- 0.42 0.019% * 0.0562% (0.19 0.02 0.02) = 0.000% HN ASP- 86 - HB3 GLU- 29 17.08 +/- 0.72 0.003% * 0.2500% (0.84 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 GLU- 29 18.21 +/- 0.67 0.002% * 0.1815% (0.61 0.02 0.02) = 0.000% HE1 HIS 122 - HB3 GLU- 29 22.29 +/- 1.60 0.001% * 0.2056% (0.69 0.02 0.02) = 0.000% HE1 HIS 122 - QB GLU- 36 18.29 +/- 1.44 0.003% * 0.0637% (0.21 0.02 0.02) = 0.000% HN ASP- 86 - QB GLU- 36 20.04 +/- 0.25 0.001% * 0.0775% (0.26 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.04 A, kept. Peak 2444 (2.44, 2.15, 30.32 ppm): 16 chemical-shift based assignments, quality = 0.92, support = 4.42, residual support = 88.9: O T HG2 GLU- 29 - HB3 GLU- 29 2.75 +/- 0.18 34.250% * 95.1378% (0.99 10.00 4.43 89.43) = 92.497% kept O T HG2 GLU- 36 - QB GLU- 36 2.46 +/- 0.07 65.672% * 4.0244% (0.04 10.00 4.29 82.78) = 7.502% kept T HG2 GLU- 29 - QB GLU- 36 8.16 +/- 0.68 0.057% * 0.2947% (0.31 10.00 0.02 0.02) = 0.000% T HG2 GLU- 36 - HB3 GLU- 29 9.99 +/- 0.85 0.016% * 0.1299% (0.14 10.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HB3 GLU- 29 15.63 +/- 0.79 0.001% * 0.0951% (0.99 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HB3 GLU- 29 17.94 +/- 0.54 0.000% * 0.0543% (0.57 1.00 0.02 0.02) = 0.000% HG3 MET 96 - HB3 GLU- 29 17.05 +/- 0.77 0.001% * 0.0267% (0.28 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - QB GLU- 36 18.02 +/- 0.36 0.000% * 0.0295% (0.31 1.00 0.02 0.02) = 0.000% HG3 MET 96 - QB GLU- 36 15.42 +/- 0.61 0.001% * 0.0083% (0.09 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HB3 GLU- 29 24.71 +/- 1.00 0.000% * 0.0659% (0.69 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - QB GLU- 36 20.28 +/- 0.35 0.000% * 0.0168% (0.18 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HB3 GLU- 29 26.19 +/- 0.83 0.000% * 0.0543% (0.57 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - QB GLU- 36 22.48 +/- 0.91 0.000% * 0.0204% (0.21 1.00 0.02 0.02) = 0.000% HB VAL 107 - HB3 GLU- 29 22.94 +/- 0.43 0.000% * 0.0190% (0.20 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - QB GLU- 36 24.51 +/- 0.72 0.000% * 0.0168% (0.18 1.00 0.02 0.02) = 0.000% HB VAL 107 - QB GLU- 36 21.28 +/- 0.37 0.000% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 2445 (1.62, 3.84, 58.37 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 0.13, residual support = 0.13: QD LYS+ 33 - HA GLN 30 3.93 +/- 0.67 99.906% * 66.7354% (0.95 0.13 0.13) = 99.993% kept HD2 LYS+ 74 - HA GLN 30 13.91 +/- 0.68 0.071% * 4.0594% (0.38 0.02 0.02) = 0.004% QB ALA 57 - HA GLN 30 18.22 +/- 1.10 0.016% * 7.4297% (0.69 0.02 0.02) = 0.002% HB3 LEU 123 - HA GLN 30 22.76 +/- 1.17 0.004% * 10.2317% (0.95 0.02 0.02) = 0.001% HD3 LYS+ 111 - HA GLN 30 29.50 +/- 0.59 0.001% * 7.8542% (0.73 0.02 0.02) = 0.000% HG3 ARG+ 54 - HA GLN 30 26.83 +/- 1.40 0.002% * 3.6895% (0.34 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 5 structures by 0.43 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2446 (0.83, 3.84, 58.37 ppm): 5 chemical-shift based assignments, quality = 0.154, support = 0.0199, residual support = 0.0199: QD1 LEU 71 - HA GLN 30 4.40 +/- 0.70 99.879% * 8.2693% (0.15 0.02 0.02) = 99.695% kept QD2 LEU 123 - HA GLN 30 19.22 +/- 0.95 0.027% * 48.0646% (0.90 0.02 0.02) = 0.159% HB3 LEU 104 - HA GLN 30 19.13 +/- 0.54 0.026% * 22.0331% (0.41 0.02 0.02) = 0.069% QD1 LEU 123 - HA GLN 30 17.96 +/- 1.38 0.051% * 8.2693% (0.15 0.02 0.02) = 0.051% HG3 LYS+ 121 - HA GLN 30 21.71 +/- 0.99 0.017% * 13.3638% (0.25 0.02 0.02) = 0.027% Distance limit 3.85 A violated in 7 structures by 0.57 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2447 (8.31, 3.84, 58.37 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 6.46, residual support = 161.9: O HN GLN 30 - HA GLN 30 2.82 +/- 0.02 97.696% * 99.0070% (0.98 6.46 161.89) = 99.996% kept HN GLU- 29 - HA GLN 30 5.28 +/- 0.03 2.272% * 0.1772% (0.57 0.02 24.39) = 0.004% HN GLU- 14 - HA GLN 30 13.42 +/- 2.67 0.024% * 0.2149% (0.69 0.02 0.02) = 0.000% HN LYS+ 99 - HA GLN 30 14.99 +/- 0.57 0.004% * 0.1403% (0.45 0.02 0.02) = 0.000% HN ASP- 86 - HA GLN 30 17.27 +/- 0.33 0.002% * 0.2960% (0.95 0.02 0.02) = 0.000% HE1 HIS 122 - HA GLN 30 18.08 +/- 1.28 0.002% * 0.1646% (0.53 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 2448 (8.31, 2.04, 28.09 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 6.66, residual support = 161.9: O HN GLN 30 - HB2 GLN 30 3.46 +/- 0.32 96.974% * 99.0369% (0.98 6.66 161.89) = 99.995% kept HN GLU- 29 - HB2 GLN 30 6.22 +/- 0.37 2.893% * 0.1718% (0.57 0.02 24.39) = 0.005% HN GLU- 14 - HB2 GLN 30 13.35 +/- 2.48 0.088% * 0.2085% (0.69 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 GLN 30 14.22 +/- 0.62 0.023% * 0.1361% (0.45 0.02 0.02) = 0.000% HN ASP- 86 - HB2 GLN 30 16.12 +/- 0.59 0.010% * 0.2871% (0.95 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 GLN 30 16.31 +/- 1.29 0.011% * 0.1597% (0.53 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.06 A, kept. Peak 2449 (8.32, 1.89, 28.09 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 6.89, residual support = 161.9: O HN GLN 30 - HB3 GLN 30 2.46 +/- 0.27 98.656% * 98.4331% (0.65 6.89 161.89) = 99.999% kept HN GLU- 29 - HB3 GLN 30 5.06 +/- 0.31 1.331% * 0.0875% (0.20 0.02 24.39) = 0.001% HN GLU- 14 - HB3 GLN 30 14.69 +/- 2.40 0.005% * 0.4380% (0.99 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 GLN 30 14.37 +/- 0.62 0.003% * 0.3833% (0.87 0.02 0.02) = 0.000% HN ASP- 86 - HB3 GLN 30 14.72 +/- 0.41 0.003% * 0.2502% (0.57 0.02 0.02) = 0.000% HE1 HIS 122 - HB3 GLN 30 17.01 +/- 1.50 0.001% * 0.4079% (0.92 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 2450 (8.32, 2.73, 33.78 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 7.4, residual support = 161.9: HN GLN 30 - HG2 GLN 30 2.92 +/- 0.57 96.624% * 98.5411% (0.65 7.40 161.89) = 99.997% kept HN GLU- 29 - HG2 GLN 30 5.14 +/- 0.64 3.322% * 0.0814% (0.20 0.02 24.39) = 0.003% HN GLU- 14 - HG2 GLN 30 13.30 +/- 2.47 0.042% * 0.4078% (0.99 0.02 0.02) = 0.000% HN LYS+ 99 - HG2 GLN 30 16.66 +/- 0.54 0.004% * 0.3569% (0.87 0.02 0.02) = 0.000% HN ASP- 86 - HG2 GLN 30 16.26 +/- 0.52 0.005% * 0.2329% (0.57 0.02 0.02) = 0.000% HE1 HIS 122 - HG2 GLN 30 18.53 +/- 1.22 0.003% * 0.3798% (0.92 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.07 A, kept. Peak 2451 (7.19, 2.73, 33.78 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 4.5, residual support = 161.9: O HE21 GLN 30 - HG2 GLN 30 3.59 +/- 0.38 99.346% * 98.6442% (0.87 4.50 161.89) = 99.997% kept HD1 TRP 27 - HG2 GLN 30 8.52 +/- 0.41 0.642% * 0.5043% (1.00 0.02 0.02) = 0.003% QD PHE 59 - HG2 GLN 30 17.10 +/- 0.77 0.010% * 0.5043% (1.00 0.02 0.02) = 0.000% HH2 TRP 49 - HG2 GLN 30 25.22 +/- 1.21 0.001% * 0.3472% (0.69 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 1 structures by 0.22 A, kept. Peak 2452 (7.19, 2.03, 33.78 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 3.66, residual support = 161.9: O HE21 GLN 30 - HG3 GLN 30 3.68 +/- 0.53 96.272% * 97.7417% (0.87 3.66 161.89) = 99.993% kept HD1 TRP 27 - HG3 GLN 30 8.77 +/- 0.88 0.742% * 0.6135% (1.00 0.02 0.02) = 0.005% QD PHE 59 - HB2 LYS+ 111 8.04 +/- 0.29 1.182% * 0.1233% (0.20 0.02 0.02) = 0.002% QD PHE 59 - HB2 PRO 93 7.76 +/- 0.63 1.443% * 0.0478% (0.08 0.02 0.02) = 0.001% HH2 TRP 49 - HB2 PRO 93 10.08 +/- 0.66 0.300% * 0.0329% (0.05 0.02 0.02) = 0.000% QD PHE 59 - HG3 GLN 30 17.16 +/- 0.72 0.011% * 0.6135% (1.00 0.02 0.02) = 0.000% HH2 TRP 49 - HB2 LYS+ 111 16.55 +/- 1.57 0.017% * 0.0849% (0.14 0.02 0.02) = 0.000% HD1 TRP 27 - HB2 PRO 93 16.61 +/- 0.77 0.015% * 0.0478% (0.08 0.02 0.02) = 0.000% HE21 GLN 30 - HB2 PRO 93 16.87 +/- 1.58 0.013% * 0.0416% (0.07 0.02 0.02) = 0.000% HH2 TRP 49 - HG3 GLN 30 25.45 +/- 1.19 0.001% * 0.4224% (0.69 0.02 0.02) = 0.000% HD1 TRP 27 - HB2 LYS+ 111 24.55 +/- 0.47 0.001% * 0.1233% (0.20 0.02 0.02) = 0.000% HE21 GLN 30 - HB2 LYS+ 111 24.29 +/- 0.98 0.001% * 0.1072% (0.17 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.26 A, kept. Peak 2453 (8.32, 2.03, 33.78 ppm): 18 chemical-shift based assignments, quality = 0.647, support = 6.24, residual support = 161.9: HN GLN 30 - HG3 GLN 30 3.00 +/- 0.67 96.528% * 97.7188% (0.65 6.24 161.89) = 99.996% kept HN GLU- 29 - HG3 GLN 30 5.27 +/- 0.79 3.363% * 0.0957% (0.20 0.02 24.39) = 0.003% HN GLU- 14 - HG3 GLN 30 13.18 +/- 2.40 0.054% * 0.4795% (0.99 0.02 0.02) = 0.000% HN LYS+ 99 - HG3 GLN 30 16.60 +/- 0.62 0.005% * 0.4197% (0.87 0.02 0.02) = 0.000% HE1 HIS 122 - HG3 GLN 30 18.54 +/- 1.32 0.004% * 0.4466% (0.92 0.02 0.02) = 0.000% HN ASP- 86 - HG3 GLN 30 16.49 +/- 0.95 0.005% * 0.2739% (0.57 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 LYS+ 111 15.37 +/- 1.49 0.012% * 0.0898% (0.19 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 PRO 93 16.11 +/- 1.49 0.009% * 0.0348% (0.07 0.02 0.02) = 0.000% HN ASP- 86 - HB2 PRO 93 15.53 +/- 0.34 0.009% * 0.0213% (0.04 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 LYS+ 111 20.24 +/- 0.44 0.002% * 0.0844% (0.17 0.02 0.02) = 0.000% HN GLN 30 - HB2 PRO 93 19.62 +/- 0.74 0.002% * 0.0244% (0.05 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 PRO 93 20.36 +/- 0.19 0.002% * 0.0327% (0.07 0.02 0.02) = 0.000% HN ASP- 86 - HB2 LYS+ 111 22.39 +/- 0.77 0.001% * 0.0551% (0.11 0.02 0.02) = 0.000% HN GLN 30 - HB2 LYS+ 111 26.91 +/- 0.45 0.000% * 0.0629% (0.13 0.02 0.02) = 0.000% HN GLU- 14 - HB2 PRO 93 24.87 +/- 1.46 0.001% * 0.0374% (0.08 0.02 0.02) = 0.000% HN GLU- 14 - HB2 LYS+ 111 31.09 +/- 0.94 0.000% * 0.0964% (0.20 0.02 0.02) = 0.000% HN GLU- 29 - HB2 PRO 93 20.97 +/- 0.75 0.002% * 0.0075% (0.02 0.02 0.02) = 0.000% HN GLU- 29 - HB2 LYS+ 111 28.54 +/- 0.41 0.000% * 0.0192% (0.04 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.07 A, kept. Peak 2454 (0.81, 1.89, 28.09 ppm): 5 chemical-shift based assignments, quality = 0.174, support = 4.77, residual support = 41.4: HG LEU 31 - HB3 GLN 30 4.09 +/- 0.26 44.154% * 74.0031% (0.15 1.00 5.83 50.91) = 79.187% kept QD2 LEU 73 - HB3 GLN 30 3.90 +/- 0.60 55.832% * 15.3806% (0.25 1.00 0.75 4.99) = 20.811% kept T QD1 ILE 56 - HB3 GLN 30 16.85 +/- 0.50 0.008% * 8.0064% (0.49 10.00 0.02 0.02) = 0.001% QD2 LEU 123 - HB3 GLN 30 18.74 +/- 1.03 0.004% * 0.9977% (0.61 1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - HB3 GLN 30 20.35 +/- 0.97 0.002% * 1.6123% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.06 A, kept. Peak 2455 (0.59, 1.89, 28.09 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 3.07, residual support = 4.99: QD1 LEU 73 - HB3 GLN 30 2.06 +/- 0.23 99.875% * 96.7919% (0.87 3.07 4.99) = 99.999% kept QD2 LEU 80 - HB3 GLN 30 7.39 +/- 0.51 0.065% * 0.7205% (0.99 0.02 0.02) = 0.000% QG1 VAL 83 - HB3 GLN 30 7.61 +/- 0.35 0.054% * 0.2989% (0.41 0.02 0.02) = 0.000% QD1 LEU 63 - HB3 GLN 30 12.09 +/- 0.63 0.003% * 0.6306% (0.87 0.02 0.02) = 0.000% QD1 LEU 104 - HB3 GLN 30 14.40 +/- 0.61 0.001% * 0.6306% (0.87 0.02 0.02) = 0.000% QD2 LEU 63 - HB3 GLN 30 13.23 +/- 0.89 0.002% * 0.2021% (0.28 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 GLN 30 18.18 +/- 0.89 0.000% * 0.7254% (1.00 0.02 0.02) = 0.000% Distance limit 3.60 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 = 0.776, support = 0.02, residual support = 0.02: QD2 LEU 123 - HB2 GLN 30 17.91 +/- 0.93 33.748% * 54.6388% (0.97 0.02 0.02) = 63.538% kept HG3 LYS+ 121 - HB2 GLN 30 20.04 +/- 1.01 17.191% * 36.6255% (0.65 0.02 0.02) = 21.695% kept QD1 ILE 56 - HB2 GLN 30 16.78 +/- 0.45 49.061% * 8.7356% (0.15 0.02 0.02) = 14.767% kept Distance limit 3.37 A violated in 20 structures by 11.50 A, eliminated. Peak unassigned. Peak 2457 (0.59, 2.04, 28.09 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 1.54, residual support = 4.99: QD1 LEU 73 - HB2 GLN 30 1.98 +/- 0.27 99.928% * 93.7945% (0.87 1.54 4.99) = 99.999% kept QD2 LEU 80 - HB2 GLN 30 8.49 +/- 0.63 0.033% * 1.3938% (0.99 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 GLN 30 8.81 +/- 0.56 0.031% * 0.5781% (0.41 0.02 0.02) = 0.000% QD1 LEU 63 - HB2 GLN 30 11.71 +/- 0.72 0.004% * 1.2198% (0.87 0.02 0.02) = 0.000% QD1 LEU 104 - HB2 GLN 30 14.05 +/- 0.54 0.001% * 1.2198% (0.87 0.02 0.02) = 0.000% QD2 LEU 63 - HB2 GLN 30 12.68 +/- 1.01 0.003% * 0.3910% (0.28 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 GLN 30 17.90 +/- 0.97 0.000% * 1.4031% (1.00 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 2458 (3.85, 2.03, 33.78 ppm): 27 chemical-shift based assignments, quality = 0.647, support = 4.71, residual support = 161.9: O T HA GLN 30 - HG3 GLN 30 2.78 +/- 0.41 88.985% * 98.6729% (0.65 10.00 4.71 161.89) = 99.999% kept T HD3 PRO 52 - HB2 PRO 93 7.35 +/- 0.52 0.394% * 0.0863% (0.06 10.00 0.02 0.55) = 0.000% HB2 CYS 53 - HB2 PRO 93 4.25 +/- 0.58 10.230% * 0.0030% (0.02 1.00 0.02 0.13) = 0.000% HB THR 39 - HG3 GLN 30 10.55 +/- 0.52 0.038% * 0.1166% (0.76 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HG3 GLN 30 11.20 +/- 0.64 0.026% * 0.0925% (0.61 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HG3 GLN 30 13.80 +/- 1.03 0.011% * 0.1512% (0.99 1.00 0.02 0.02) = 0.000% HB THR 118 - HB2 LYS+ 111 7.94 +/- 0.50 0.213% * 0.0076% (0.05 1.00 0.02 0.02) = 0.000% QB SER 13 - HG3 GLN 30 13.98 +/- 2.16 0.011% * 0.1221% (0.80 1.00 0.02 0.02) = 0.000% HA ILE 89 - HB2 PRO 93 10.30 +/- 0.37 0.046% * 0.0072% (0.05 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HB2 LYS+ 111 13.13 +/- 1.29 0.014% * 0.0223% (0.15 1.00 0.02 0.02) = 0.000% HA ILE 89 - HG3 GLN 30 19.81 +/- 0.95 0.001% * 0.0925% (0.61 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HB2 LYS+ 111 13.64 +/- 0.60 0.008% * 0.0076% (0.05 1.00 0.02 0.02) = 0.000% T HA GLN 30 - HB2 PRO 93 20.46 +/- 0.75 0.001% * 0.0769% (0.05 10.00 0.02 0.02) = 0.000% HA ILE 89 - HB2 LYS+ 111 16.20 +/- 0.53 0.003% * 0.0186% (0.12 1.00 0.02 0.02) = 0.000% HB THR 118 - HB2 PRO 93 12.47 +/- 0.43 0.015% * 0.0030% (0.02 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HG3 GLN 30 20.88 +/- 1.18 0.001% * 0.0380% (0.25 1.00 0.02 0.02) = 0.000% T HA GLN 30 - HB2 LYS+ 111 27.23 +/- 0.58 0.000% * 0.1983% (0.13 10.00 0.02 0.02) = 0.000% HD3 PRO 52 - HG3 GLN 30 25.52 +/- 1.12 0.000% * 0.1108% (0.73 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HB2 PRO 93 17.47 +/- 0.59 0.002% * 0.0118% (0.08 1.00 0.02 0.02) = 0.000% HB THR 118 - HG3 GLN 30 21.67 +/- 0.82 0.001% * 0.0380% (0.25 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HB2 LYS+ 111 26.13 +/- 0.72 0.000% * 0.0304% (0.20 1.00 0.02 0.02) = 0.000% HB THR 39 - HB2 LYS+ 111 25.42 +/- 0.36 0.000% * 0.0234% (0.15 1.00 0.02 0.02) = 0.000% HB THR 39 - HB2 PRO 93 22.07 +/- 0.60 0.000% * 0.0091% (0.06 1.00 0.02 0.02) = 0.000% QB SER 13 - HB2 PRO 93 23.95 +/- 1.32 0.000% * 0.0095% (0.06 1.00 0.02 0.02) = 0.000% QB SER 13 - HB2 LYS+ 111 29.17 +/- 1.14 0.000% * 0.0245% (0.16 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HB2 LYS+ 111 28.70 +/- 0.42 0.000% * 0.0186% (0.12 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HB2 PRO 93 25.02 +/- 0.62 0.000% * 0.0072% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 2459 (6.74, 0.00, 23.44 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 1.42, residual support = 14.5: HZ2 TRP 27 - QD1 LEU 31 2.35 +/- 0.12 99.993% * 99.7497% (0.87 1.42 14.52) = 100.000% kept HZ PHE 72 - QD1 LEU 31 11.86 +/- 0.86 0.007% * 0.2503% (0.15 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 2460 (7.60, 0.00, 23.44 ppm): 7 chemical-shift based assignments, quality = 0.791, support = 0.704, residual support = 4.92: HZ2 TRP 87 - QD1 LEU 31 4.05 +/- 0.21 78.245% * 54.3627% (0.76 0.75 2.04) = 83.317% kept HD21 ASN 28 - QD1 LEU 31 5.15 +/- 0.38 20.494% * 41.5303% (0.92 0.47 19.31) = 16.671% kept QE PHE 60 - QD1 LEU 31 9.09 +/- 0.82 0.744% * 0.3754% (0.20 0.02 0.02) = 0.005% HN ALA 84 - QD1 LEU 31 9.67 +/- 0.39 0.440% * 0.5274% (0.28 0.02 0.02) = 0.005% HN LEU 63 - QD1 LEU 31 14.20 +/- 0.75 0.045% * 1.4497% (0.76 0.02 0.02) = 0.001% HN ILE 56 - QD1 LEU 31 17.25 +/- 0.91 0.014% * 1.2271% (0.65 0.02 0.02) = 0.000% HN LYS+ 111 - QD1 LEU 31 16.38 +/- 0.46 0.018% * 0.5274% (0.28 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.19 A, kept. Peak 2461 (7.82, 0.00, 23.44 ppm): 3 chemical-shift based assignments, quality = 0.762, support = 0.02, residual support = 0.02: HN ALA 88 - QD1 LEU 31 10.93 +/- 0.25 42.228% * 52.6698% (0.97 0.02 0.02) = 67.079% kept HN ASP- 105 - QD1 LEU 31 10.42 +/- 0.60 56.184% * 18.6164% (0.34 0.02 0.02) = 31.546% kept HN PHE 55 - QD1 LEU 31 18.91 +/- 0.84 1.588% * 28.7138% (0.53 0.02 0.02) = 1.375% kept Distance limit 4.09 A violated in 20 structures by 5.34 A, eliminated. Peak unassigned. Peak 2462 (7.86, 0.79, 27.16 ppm): 5 chemical-shift based assignments, quality = 0.669, support = 7.63, residual support = 232.5: HN LEU 31 - HG LEU 31 2.59 +/- 0.29 99.982% * 99.1341% (0.67 7.63 232.47) = 100.000% kept HN LYS+ 38 - HG LEU 31 11.94 +/- 0.41 0.016% * 0.2012% (0.52 0.02 0.02) = 0.000% HN ASP- 62 - HG LEU 31 18.84 +/- 0.91 0.001% * 0.2789% (0.72 0.02 0.02) = 0.000% HN ARG+ 54 - HG LEU 31 22.72 +/- 0.88 0.000% * 0.3083% (0.79 0.02 0.02) = 0.000% HN PHE 55 - HG LEU 31 23.18 +/- 0.94 0.000% * 0.0775% (0.20 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.01 A, kept. Peak 2463 (7.88, 1.12, 40.94 ppm): 4 chemical-shift based assignments, quality = 0.341, support = 7.13, residual support = 232.5: O HN LEU 31 - HB3 LEU 31 3.53 +/- 0.01 99.753% * 98.2455% (0.34 7.13 232.47) = 99.998% kept HN LYS+ 38 - HB3 LEU 31 9.66 +/- 0.29 0.243% * 0.8056% (1.00 0.02 0.02) = 0.002% HN ASP- 62 - HB3 LEU 31 19.71 +/- 0.95 0.003% * 0.3319% (0.41 0.02 0.02) = 0.000% HN ARG+ 54 - HB3 LEU 31 24.54 +/- 0.94 0.001% * 0.6170% (0.76 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.16 A, kept. Peak 2464 (8.07, 1.12, 40.94 ppm): 5 chemical-shift based assignments, quality = 0.766, support = 5.76, residual support = 43.5: HN GLN 32 - HB3 LEU 31 3.79 +/- 0.09 85.027% * 84.3774% (0.76 5.91 44.75) = 96.967% kept HN ALA 34 - HB3 LEU 31 5.11 +/- 0.25 14.933% * 15.0288% (0.84 0.96 3.57) = 3.033% kept HN LEU 80 - HB3 LEU 31 15.18 +/- 0.32 0.021% * 0.2715% (0.73 0.02 0.02) = 0.000% HN SER 85 - HB3 LEU 31 15.63 +/- 0.27 0.017% * 0.1403% (0.38 0.02 0.02) = 0.000% HN CYS 53 - HB3 LEU 31 23.25 +/- 0.68 0.002% * 0.1820% (0.49 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.15 A, kept. Peak 2465 (4.14, 1.33, 40.94 ppm): 9 chemical-shift based assignments, quality = 0.726, support = 2.55, residual support = 19.3: T HA ASN 28 - HB2 LEU 31 2.83 +/- 0.31 99.472% * 98.0556% (0.73 10.00 2.55 19.31) = 99.997% kept T HA ALA 34 - HB2 LEU 31 8.07 +/- 0.23 0.230% * 1.2110% (0.90 10.00 0.02 3.57) = 0.003% HA THR 26 - HB2 LEU 31 8.19 +/- 0.24 0.186% * 0.1032% (0.76 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HB2 LEU 31 10.49 +/- 2.53 0.109% * 0.1338% (0.99 1.00 0.02 0.02) = 0.000% T HA ALA 124 - HB2 LEU 31 22.75 +/- 1.24 0.000% * 0.2084% (0.15 10.00 0.02 0.02) = 0.000% HA LEU 115 - HB2 LEU 31 20.62 +/- 0.61 0.001% * 0.1032% (0.76 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HB2 LEU 31 23.95 +/- 0.63 0.000% * 0.1338% (0.99 1.00 0.02 0.02) = 0.000% HA CYS 53 - HB2 LEU 31 21.87 +/- 0.70 0.001% * 0.0208% (0.15 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HB2 LEU 31 24.80 +/- 1.31 0.000% * 0.0301% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 2467 (7.88, 1.33, 40.94 ppm): 4 chemical-shift based assignments, quality = 0.341, support = 7.13, residual support = 232.5: O HN LEU 31 - HB2 LEU 31 2.44 +/- 0.12 99.983% * 98.2455% (0.34 7.13 232.47) = 100.000% kept HN LYS+ 38 - HB2 LEU 31 10.47 +/- 0.19 0.017% * 0.8056% (1.00 0.02 0.02) = 0.000% HN ASP- 62 - HB2 LEU 31 20.48 +/- 0.81 0.000% * 0.3319% (0.41 0.02 0.02) = 0.000% HN ARG+ 54 - HB2 LEU 31 24.88 +/- 0.86 0.000% * 0.6170% (0.76 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 2468 (8.07, 1.33, 40.94 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 5.91, residual support = 44.7: HN GLN 32 - HB2 LEU 31 2.77 +/- 0.15 98.476% * 98.9375% (0.76 5.91 44.75) = 99.994% kept HN ALA 34 - HB2 LEU 31 5.61 +/- 0.19 1.515% * 0.3662% (0.84 0.02 3.57) = 0.006% HN LEU 80 - HB2 LEU 31 14.41 +/- 0.34 0.005% * 0.3183% (0.73 0.02 0.02) = 0.000% HN SER 85 - HB2 LEU 31 15.12 +/- 0.21 0.004% * 0.1645% (0.38 0.02 0.02) = 0.000% HN CYS 53 - HB2 LEU 31 23.57 +/- 0.61 0.000% * 0.2134% (0.49 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 2469 (7.88, 3.61, 58.19 ppm): 4 chemical-shift based assignments, quality = 0.341, support = 7.13, residual support = 232.5: O HN LEU 31 - HA LEU 31 2.80 +/- 0.04 99.893% * 98.2455% (0.34 7.13 232.47) = 99.999% kept HN LYS+ 38 - HA LEU 31 8.81 +/- 0.20 0.105% * 0.8056% (1.00 0.02 0.02) = 0.001% HN ASP- 62 - HA LEU 31 18.24 +/- 0.80 0.001% * 0.3319% (0.41 0.02 0.02) = 0.000% HN ARG+ 54 - HA LEU 31 23.95 +/- 0.85 0.000% * 0.6170% (0.76 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 2470 (8.07, 3.61, 58.19 ppm): 5 chemical-shift based assignments, quality = 0.783, support = 4.64, residual support = 33.6: O HN GLN 32 - HA LEU 31 3.59 +/- 0.02 38.024% * 81.0092% (0.76 5.91 44.75) = 72.963% kept HN ALA 34 - HA LEU 31 3.31 +/- 0.18 61.965% * 18.4206% (0.84 1.23 3.57) = 27.037% kept HN LEU 80 - HA LEU 31 15.27 +/- 0.27 0.007% * 0.2607% (0.73 0.02 0.02) = 0.000% HN SER 85 - HA LEU 31 16.87 +/- 0.27 0.004% * 0.1347% (0.38 0.02 0.02) = 0.000% HN CYS 53 - HA LEU 31 22.90 +/- 0.61 0.001% * 0.1747% (0.49 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 2471 (0.60, 3.61, 58.19 ppm): 7 chemical-shift based assignments, quality = 0.487, support = 1.22, residual support = 3.27: QD1 LEU 73 - HA LEU 31 3.57 +/- 0.35 99.011% * 87.6997% (0.49 1.22 3.27) = 99.974% kept QG1 VAL 83 - HA LEU 31 8.88 +/- 0.28 0.464% * 2.3567% (0.80 0.02 0.02) = 0.013% QD2 LEU 80 - HA LEU 31 9.84 +/- 0.45 0.269% * 2.5530% (0.87 0.02 0.02) = 0.008% QD1 LEU 104 - HA LEU 31 11.52 +/- 0.55 0.110% * 2.9171% (0.99 0.02 0.02) = 0.004% QD1 LEU 63 - HA LEU 31 11.59 +/- 0.63 0.107% * 1.4326% (0.49 0.02 0.02) = 0.002% QD2 LEU 115 - HA LEU 31 17.89 +/- 0.92 0.008% * 2.4584% (0.84 0.02 0.02) = 0.000% QG2 ILE 89 - HA LEU 31 14.01 +/- 0.32 0.031% * 0.5825% (0.20 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.11 A, kept. Peak 2472 (7.73, 0.08, 62.25 ppm): 7 chemical-shift based assignments, quality = 0.526, support = 3.11, residual support = 11.5: HD1 TRP 87 - QG2 VAL 83 2.63 +/- 0.50 98.726% * 95.5522% (0.53 3.11 11.52) = 99.990% kept HN TRP 27 - QG2 VAL 83 7.23 +/- 0.36 0.384% * 1.1668% (1.00 0.02 4.01) = 0.005% HE3 TRP 87 - QG2 VAL 83 6.20 +/- 0.18 0.783% * 0.5231% (0.45 0.02 11.52) = 0.004% HN ALA 91 - QG2 VAL 83 8.55 +/- 1.00 0.090% * 0.9746% (0.84 0.02 0.02) = 0.001% HN ALA 61 - QG2 VAL 83 14.18 +/- 0.52 0.006% * 0.8917% (0.76 0.02 0.02) = 0.000% HN THR 39 - QG2 VAL 83 15.72 +/- 0.55 0.004% * 0.6606% (0.57 0.02 0.02) = 0.000% HN GLU- 36 - QG2 VAL 83 14.63 +/- 0.56 0.006% * 0.2309% (0.20 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.01 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 14.59 +/- 0.93 100.000% *100.0000% (0.90 0.02 0.02) = 100.000% kept Distance limit 3.04 A violated in 20 structures by 11.55 A, eliminated. Peak unassigned. Peak 2474 (7.17, 0.15, 20.83 ppm): 4 chemical-shift based assignments, quality = 0.461, support = 0.0199, residual support = 0.0199: QD PHE 59 - QG2 VAL 42 6.82 +/- 0.53 80.412% * 17.5479% (0.39 0.02 0.02) = 71.547% kept HE21 GLN 30 - QG2 VAL 42 9.11 +/- 0.89 17.057% * 30.1124% (0.67 0.02 0.02) = 26.044% kept HD1 TRP 27 - QG2 VAL 42 12.39 +/- 0.67 2.351% * 17.5479% (0.39 0.02 0.02) = 2.092% kept HH2 TRP 49 - QG2 VAL 42 19.20 +/- 0.81 0.180% * 34.7918% (0.77 0.02 0.02) = 0.317% Distance limit 3.22 A violated in 20 structures by 3.34 A, eliminated. Peak unassigned. Peak 2475 (0.98, 0.15, 20.83 ppm): 8 chemical-shift based assignments, quality = 0.762, support = 0.0198, residual support = 0.775: QD2 LEU 40 - QG2 VAL 42 3.50 +/- 1.08 72.098% * 10.0337% (0.79 1.00 0.02 0.87) = 73.445% kept QD1 LEU 67 - QG2 VAL 42 5.09 +/- 1.26 17.609% * 10.1008% (0.80 1.00 0.02 0.02) = 18.058% kept T HB VAL 75 - QG2 VAL 42 9.94 +/- 1.01 0.648% * 49.2751% (0.39 10.00 0.02 0.02) = 3.240% kept QD2 LEU 71 - QG2 VAL 42 5.97 +/- 0.30 5.984% * 4.9275% (0.39 1.00 0.02 4.53) = 2.994% kept QG2 ILE 103 - QG2 VAL 42 6.90 +/- 0.71 1.357% * 10.0337% (0.79 1.00 0.02 0.02) = 1.382% kept QD1 ILE 103 - QG2 VAL 42 7.67 +/- 0.53 0.795% * 3.7994% (0.30 1.00 0.02 0.02) = 0.306% HG3 LYS+ 74 - QG2 VAL 42 10.74 +/- 0.92 0.309% * 9.5762% (0.76 1.00 0.02 0.02) = 0.300% QG2 ILE 119 - QG2 VAL 42 7.48 +/- 0.65 1.201% * 2.2538% (0.18 1.00 0.02 0.02) = 0.275% Distance limit 2.95 A violated in 7 structures by 0.46 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 = 0.813, support = 3.1, residual support = 12.6: T HZ2 TRP 27 - QD2 LEU 31 3.71 +/- 0.33 9.595% * 97.5249% (0.99 10.00 3.67 14.52) = 80.703% kept T HZ2 TRP 27 - QG2 VAL 43 2.22 +/- 0.53 90.405% * 2.4751% (0.07 10.00 0.75 4.42) = 19.297% kept Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 2477 (6.64, 0.07, 21.81 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 3.2, residual support = 50.9: HE22 GLN 30 - QD2 LEU 31 4.06 +/- 0.09 90.958% * 99.1226% (0.90 3.20 50.91) = 99.995% kept HE22 GLN 30 - QG2 VAL 43 6.45 +/- 0.96 8.776% * 0.0419% (0.06 0.02 0.02) = 0.004% HD22 ASN 69 - QD2 LEU 31 12.30 +/- 1.11 0.139% * 0.4466% (0.65 0.02 0.02) = 0.001% HN TRP 49 - QD2 LEU 31 17.36 +/- 0.39 0.015% * 0.3360% (0.49 0.02 0.02) = 0.000% HD22 ASN 69 - QG2 VAL 43 14.36 +/- 0.80 0.049% * 0.0302% (0.04 0.02 0.02) = 0.000% HN TRP 49 - QG2 VAL 43 13.68 +/- 0.27 0.063% * 0.0227% (0.03 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.39 A, kept. Peak 2478 (4.68, 0.06, 21.48 ppm): 6 chemical-shift based assignments, quality = 0.499, support = 3.0, residual support = 60.8: O T HA VAL 43 - QG2 VAL 43 2.18 +/- 0.07 97.744% * 99.3737% (0.50 10.00 3.00 60.76) = 99.993% kept T HA VAL 43 - QD2 LEU 31 4.24 +/- 0.53 2.229% * 0.2851% (0.14 10.00 0.02 0.02) = 0.007% HA HIS 22 - QG2 VAL 43 10.06 +/- 0.41 0.011% * 0.1356% (0.68 1.00 0.02 0.02) = 0.000% HA HIS 22 - QD2 LEU 31 10.32 +/- 0.42 0.009% * 0.0389% (0.20 1.00 0.02 0.02) = 0.000% HA ASN 69 - QG2 VAL 43 13.86 +/- 0.33 0.002% * 0.1295% (0.65 1.00 0.02 0.02) = 0.000% HA ASN 69 - QD2 LEU 31 11.45 +/- 0.76 0.005% * 0.0371% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 2479 (6.34, 0.06, 21.48 ppm): 2 chemical-shift based assignments, quality = 0.175, support = 3.03, residual support = 13.6: T HZ3 TRP 27 - QD2 LEU 31 2.15 +/- 0.32 79.708% * 72.2616% (0.14 10.00 3.11 14.52) = 91.098% kept HZ3 TRP 27 - QG2 VAL 43 2.89 +/- 0.49 20.292% * 27.7384% (0.50 1.00 2.20 4.42) = 8.902% kept Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 2480 (8.05, 2.39, 33.78 ppm): 5 chemical-shift based assignments, quality = 0.909, support = 4.47, residual support = 42.0: HN GLN 32 - QG GLN 32 3.45 +/- 0.65 90.437% * 83.5280% (0.92 4.48 42.85) = 98.024% kept HN ALA 34 - QG GLN 32 5.41 +/- 0.31 9.548% * 15.9496% (0.22 3.55 0.58) = 1.976% kept HN SER 85 - QG GLN 32 18.07 +/- 1.28 0.005% * 0.3894% (0.97 0.02 0.02) = 0.000% HN LEU 80 - QG GLN 32 17.14 +/- 1.03 0.007% * 0.0623% (0.15 0.02 0.02) = 0.000% HN THR 94 - QG GLN 32 19.68 +/- 0.77 0.003% * 0.0707% (0.18 0.02 0.02) = 0.000% Distance limit 3.77 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 = 4.27, residual support = 42.9: O HN GLN 32 - QB GLN 32 2.16 +/- 0.13 99.382% * 99.2368% (0.92 4.27 42.85) = 99.999% kept HN ALA 34 - QB GLN 32 5.12 +/- 0.15 0.616% * 0.1120% (0.22 0.02 0.58) = 0.001% HN SER 85 - QB GLN 32 16.95 +/- 0.43 0.000% * 0.4855% (0.97 0.02 0.02) = 0.000% HN LEU 80 - QB GLN 32 15.85 +/- 0.37 0.001% * 0.0776% (0.15 0.02 0.02) = 0.000% HN THR 94 - QB GLN 32 18.70 +/- 0.43 0.000% * 0.0881% (0.18 0.02 0.02) = 0.000% Distance limit 3.02 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 = 0.212, support = 6.1, residual support = 67.6: O HN GLU- 29 - HA GLU- 29 2.71 +/- 0.01 82.730% * 26.8785% (0.14 6.14 89.43) = 66.482% kept O HN GLN 30 - HA GLU- 29 3.56 +/- 0.02 16.379% * 68.4318% (0.36 6.03 24.39) = 33.510% kept HN GLN 30 - HA GLN 32 6.73 +/- 0.11 0.357% * 0.3489% (0.55 0.02 1.69) = 0.004% HN GLN 30 - HA LYS+ 33 7.39 +/- 0.23 0.207% * 0.3591% (0.57 0.02 0.13) = 0.002% HN GLU- 29 - HA GLN 32 7.30 +/- 0.17 0.222% * 0.1345% (0.21 0.02 0.13) = 0.001% HN GLU- 29 - HA LYS+ 33 8.90 +/- 0.28 0.068% * 0.1384% (0.22 0.02 0.02) = 0.000% HN LYS+ 99 - HA GLN 32 11.97 +/- 0.68 0.012% * 0.3164% (0.50 0.02 0.02) = 0.000% HN GLU- 14 - HA LYS+ 33 14.48 +/- 2.76 0.008% * 0.4139% (0.65 0.02 0.02) = 0.000% HN LYS+ 99 - HA LYS+ 33 13.79 +/- 0.44 0.005% * 0.3256% (0.51 0.02 0.02) = 0.000% HN GLU- 14 - HA GLU- 29 17.43 +/- 2.89 0.002% * 0.2618% (0.41 0.02 0.02) = 0.000% HN GLU- 14 - HA GLN 32 18.52 +/- 2.68 0.001% * 0.4022% (0.63 0.02 0.02) = 0.000% HN ASP- 86 - HA GLU- 29 16.11 +/- 0.41 0.002% * 0.2059% (0.32 0.02 0.02) = 0.000% HN ASP- 86 - HA GLN 32 17.30 +/- 0.30 0.001% * 0.3164% (0.50 0.02 0.02) = 0.000% HN LYS+ 99 - HA GLU- 29 16.42 +/- 0.67 0.002% * 0.2059% (0.32 0.02 0.02) = 0.000% HE1 HIS 122 - HA LYS+ 33 18.66 +/- 1.33 0.001% * 0.3591% (0.57 0.02 0.02) = 0.000% HE1 HIS 122 - HA GLN 32 19.20 +/- 2.06 0.001% * 0.3489% (0.55 0.02 0.02) = 0.000% HN ASP- 86 - HA LYS+ 33 20.82 +/- 0.24 0.000% * 0.3256% (0.51 0.02 0.02) = 0.000% HE1 HIS 122 - HA GLU- 29 21.69 +/- 1.67 0.000% * 0.2271% (0.36 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 2485 (8.04, 4.00, 59.42 ppm): 12 chemical-shift based assignments, quality = 0.384, support = 4.11, residual support = 40.6: O HN GLN 32 - HA GLN 32 2.74 +/- 0.03 78.114% * 42.3846% (0.39 4.21 42.85) = 93.965% kept HN GLN 32 - HA GLU- 29 3.45 +/- 0.16 20.208% * 6.4080% (0.25 0.98 0.13) = 3.675% kept HN GLN 32 - HA LYS+ 33 5.22 +/- 0.07 1.672% * 49.7167% (0.40 4.80 14.19) = 2.360% kept HN SER 85 - HA GLU- 29 17.42 +/- 0.39 0.001% * 0.2137% (0.41 0.02 0.02) = 0.000% HN SER 85 - HA GLN 32 19.13 +/- 0.30 0.001% * 0.3283% (0.63 0.02 0.02) = 0.000% HN SER 85 - HA LYS+ 33 22.35 +/- 0.24 0.000% * 0.3378% (0.65 0.02 0.02) = 0.000% HN THR 94 - HA GLN 32 20.19 +/- 0.36 0.000% * 0.1731% (0.33 0.02 0.02) = 0.000% HN THR 94 - HA GLU- 29 20.13 +/- 0.35 0.001% * 0.1127% (0.22 0.02 0.02) = 0.000% HN THR 94 - HA LYS+ 33 21.81 +/- 0.39 0.000% * 0.1781% (0.34 0.02 0.02) = 0.000% HN GLU- 79 - HA GLU- 29 17.85 +/- 0.44 0.001% * 0.0357% (0.07 0.02 0.02) = 0.000% HN GLU- 79 - HA GLN 32 20.85 +/- 0.34 0.000% * 0.0549% (0.11 0.02 0.02) = 0.000% HN GLU- 79 - HA LYS+ 33 22.29 +/- 0.36 0.000% * 0.0565% (0.11 0.02 0.02) = 0.000% Distance limit 2.92 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 = 0.662, support = 5.85, residual support = 149.4: O HN LYS+ 33 - HA LYS+ 33 2.80 +/- 0.02 77.571% * 82.2060% (0.69 5.91 156.28) = 95.181% kept O HN LYS+ 33 - HA GLN 32 3.54 +/- 0.02 19.290% * 16.7236% (0.18 4.67 14.19) = 4.815% kept HN LYS+ 33 - HA GLU- 29 4.84 +/- 0.26 3.116% * 0.0777% (0.19 0.02 0.02) = 0.004% HN CYS 21 - HA LYS+ 33 14.60 +/- 0.42 0.004% * 0.3634% (0.90 0.02 0.02) = 0.000% HN CYS 21 - HA GLU- 29 11.95 +/- 0.31 0.013% * 0.1015% (0.25 0.02 0.02) = 0.000% HN CYS 21 - HA GLN 32 14.62 +/- 0.33 0.004% * 0.0935% (0.23 0.02 0.02) = 0.000% HN ILE 119 - HA LYS+ 33 23.56 +/- 0.47 0.000% * 0.1817% (0.45 0.02 0.02) = 0.000% HN ILE 89 - HA LYS+ 33 23.09 +/- 0.31 0.000% * 0.1010% (0.25 0.02 0.02) = 0.000% HN ILE 89 - HA GLU- 29 19.24 +/- 0.44 0.001% * 0.0282% (0.07 0.02 0.02) = 0.000% HN ILE 89 - HA GLN 32 19.89 +/- 0.39 0.001% * 0.0260% (0.06 0.02 0.02) = 0.000% HN ILE 119 - HA GLN 32 23.40 +/- 0.56 0.000% * 0.0467% (0.12 0.02 0.02) = 0.000% HN ILE 119 - HA GLU- 29 25.73 +/- 0.51 0.000% * 0.0507% (0.13 0.02 0.02) = 0.000% Distance limit 3.04 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 = 0.422, support = 0.02, residual support = 0.02: HE3 TRP 27 - QB LYS+ 33 8.22 +/- 0.31 90.433% * 5.4417% (0.14 0.02 0.02) = 60.970% kept QD PHE 60 - QB LYS+ 33 12.94 +/- 0.93 6.629% * 37.1179% (0.92 0.02 0.02) = 30.483% kept HN LYS+ 66 - QB LYS+ 33 15.43 +/- 0.58 2.189% * 18.0271% (0.45 0.02 0.02) = 4.890% kept HN LYS+ 81 - QB LYS+ 33 18.31 +/- 0.54 0.749% * 39.4132% (0.98 0.02 0.02) = 3.658% kept Distance limit 3.54 A violated in 20 structures by 4.54 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 = 156.3: O HN LYS+ 33 - QB LYS+ 33 2.33 +/- 0.31 99.989% * 99.7359% (0.97 5.80 156.28) = 100.000% kept HN CYS 21 - QB LYS+ 33 11.08 +/- 0.48 0.010% * 0.2017% (0.57 0.02 0.02) = 0.000% HN ILE 119 - QB LYS+ 33 19.78 +/- 0.55 0.000% * 0.0624% (0.18 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 2489 (8.07, 1.86, 32.27 ppm): 5 chemical-shift based assignments, quality = 0.916, support = 6.05, residual support = 42.5: HN ALA 34 - QB LYS+ 33 2.72 +/- 0.22 94.885% * 67.7613% (0.92 6.10 43.27) = 97.532% kept HN GLN 32 - QB LYS+ 33 4.66 +/- 0.34 5.112% * 31.8249% (0.65 4.09 14.19) = 2.468% kept HN LEU 80 - QB LYS+ 33 16.39 +/- 0.47 0.002% * 0.2010% (0.84 0.02 0.02) = 0.000% HN SER 85 - QB LYS+ 33 19.03 +/- 0.41 0.001% * 0.0669% (0.28 0.02 0.02) = 0.000% HN CYS 53 - QB LYS+ 33 23.46 +/- 0.63 0.000% * 0.1459% (0.61 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 2490 (8.63, 1.86, 32.27 ppm): 4 chemical-shift based assignments, quality = 0.373, support = 0.02, residual support = 0.02: HN GLY 16 - QB LYS+ 33 10.14 +/- 1.87 84.294% * 8.4971% (0.20 0.02 0.02) = 62.262% kept HN ILE 103 - QB LYS+ 33 15.23 +/- 0.62 10.319% * 24.3087% (0.57 0.02 0.02) = 21.806% kept HN SER 82 - QB LYS+ 33 17.62 +/- 0.51 4.158% * 34.3809% (0.80 0.02 0.02) = 12.428% kept HN GLN 90 - QB LYS+ 33 21.57 +/- 1.01 1.228% * 32.8133% (0.76 0.02 0.02) = 3.504% kept Distance limit 3.74 A violated in 20 structures by 6.07 A, eliminated. Peak unassigned. Peak 2491 (4.02, 1.55, 25.23 ppm): 24 chemical-shift based assignments, quality = 0.526, support = 5.56, residual support = 156.2: O HA LYS+ 33 - HG2 LYS+ 33 3.76 +/- 0.26 84.921% * 94.2722% (0.53 5.56 156.28) = 99.936% kept HB2 SER 37 - HG2 LYS+ 33 6.75 +/- 1.38 6.751% * 0.5385% (0.84 0.02 0.02) = 0.045% HA GLU- 29 - HG2 LYS+ 33 7.07 +/- 1.16 2.884% * 0.2419% (0.38 0.02 0.02) = 0.009% HB2 SER 82 - QG LYS+ 81 6.45 +/- 0.65 4.327% * 0.0858% (0.13 0.02 19.48) = 0.005% HA VAL 70 - HG2 LYS+ 33 9.54 +/- 1.58 0.557% * 0.5385% (0.84 0.02 0.02) = 0.004% HA1 GLY 16 - HG2 LYS+ 33 12.62 +/- 2.74 0.307% * 0.3138% (0.49 0.02 0.02) = 0.001% HA VAL 18 - HG2 LYS+ 33 11.23 +/- 0.96 0.145% * 0.2199% (0.34 0.02 0.02) = 0.000% HA GLN 116 - HG2 LYS+ 106 14.57 +/- 0.64 0.027% * 0.3266% (0.51 0.02 0.02) = 0.000% HA VAL 70 - HG2 LYS+ 106 15.51 +/- 0.93 0.019% * 0.3266% (0.51 0.02 0.02) = 0.000% HA GLU- 29 - QG LYS+ 81 16.91 +/- 0.34 0.011% * 0.1158% (0.18 0.02 0.02) = 0.000% HA VAL 18 - HG2 LYS+ 106 17.71 +/- 1.26 0.009% * 0.1334% (0.21 0.02 0.02) = 0.000% HB2 SER 82 - HG2 LYS+ 33 18.83 +/- 1.11 0.006% * 0.1792% (0.28 0.02 0.02) = 0.000% HB2 SER 37 - HG2 LYS+ 106 21.21 +/- 1.02 0.003% * 0.3266% (0.51 0.02 0.02) = 0.000% HA VAL 18 - QG LYS+ 81 17.58 +/- 0.35 0.008% * 0.1053% (0.16 0.02 0.02) = 0.000% HA LYS+ 33 - HG2 LYS+ 106 20.47 +/- 1.15 0.004% * 0.2057% (0.32 0.02 0.02) = 0.000% HA GLN 116 - HG2 LYS+ 33 24.20 +/- 1.42 0.001% * 0.5385% (0.84 0.02 0.02) = 0.000% HA1 GLY 16 - HG2 LYS+ 106 21.38 +/- 2.10 0.003% * 0.1903% (0.30 0.02 0.02) = 0.000% HB2 SER 82 - HG2 LYS+ 106 19.43 +/- 1.53 0.005% * 0.1087% (0.17 0.02 0.02) = 0.000% HA GLU- 29 - HG2 LYS+ 106 20.47 +/- 1.32 0.004% * 0.1467% (0.23 0.02 0.02) = 0.000% HA VAL 70 - QG LYS+ 81 22.97 +/- 0.24 0.002% * 0.2578% (0.40 0.02 0.02) = 0.000% HA LYS+ 33 - QG LYS+ 81 21.56 +/- 0.34 0.002% * 0.1624% (0.25 0.02 0.02) = 0.000% HA GLN 116 - QG LYS+ 81 24.77 +/- 0.62 0.001% * 0.2578% (0.40 0.02 0.02) = 0.000% HB2 SER 37 - QG LYS+ 81 25.31 +/- 0.86 0.001% * 0.2578% (0.40 0.02 0.02) = 0.000% HA1 GLY 16 - QG LYS+ 81 23.53 +/- 0.72 0.001% * 0.1502% (0.23 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.18 A, kept. Peak 2492 (0.79, 1.27, 17.92 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 3.92, residual support = 116.9: T QD1 ILE 56 - QG2 ILE 56 3.06 +/- 0.38 99.813% * 99.6085% (0.98 10.00 3.92 116.91) = 100.000% kept QD2 LEU 73 - QG2 ILE 56 10.30 +/- 1.21 0.119% * 0.0814% (0.80 1.00 0.02 0.02) = 0.000% T QG1 VAL 41 - QG2 ILE 56 13.57 +/- 0.75 0.017% * 0.1568% (0.15 10.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - QG2 ILE 56 13.23 +/- 0.62 0.019% * 0.0738% (0.73 1.00 0.02 0.02) = 0.000% HG LEU 31 - QG2 ILE 56 15.09 +/- 1.17 0.010% * 0.0657% (0.65 1.00 0.02 0.02) = 0.000% QD2 LEU 123 - QG2 ILE 56 12.76 +/- 0.62 0.023% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.66 A violated in 5 structures by 0.45 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 2.30 +/- 0.56 99.881% * 49.9558% (0.99 10.00 0.02 0.02) = 99.992% kept T HA ILE 19 - QG2 ILE 56 12.82 +/- 0.94 0.006% * 42.0992% (0.84 10.00 0.02 0.02) = 0.005% HA GLU- 114 - QG2 ILE 56 9.90 +/- 0.70 0.111% * 1.2568% (0.25 1.00 0.02 0.02) = 0.003% HA THR 26 - QG2 ILE 56 18.76 +/- 1.03 0.001% * 2.8535% (0.57 1.00 0.02 0.02) = 0.000% HA GLU- 25 - QG2 ILE 56 19.51 +/- 1.09 0.001% * 3.0570% (0.61 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QG2 ILE 56 19.21 +/- 1.76 0.001% * 0.7777% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 1 structures by 0.05 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 = 0.746, support = 1.8, residual support = 10.0: HA ALA 110 - QG2 ILE 56 3.57 +/- 0.29 77.440% * 12.4825% (0.65 0.75 6.88) = 63.643% kept HA PHE 55 - QG2 ILE 56 5.51 +/- 0.36 6.375% * 86.3539% (0.92 3.64 15.52) = 36.245% kept HA THR 46 - QG2 ILE 56 5.05 +/- 1.04 15.961% * 0.1018% (0.20 0.02 0.02) = 0.107% HA VAL 42 - QG2 ILE 56 10.96 +/- 0.83 0.103% * 0.4120% (0.80 0.02 0.02) = 0.003% HA GLN 90 - QG2 ILE 56 12.00 +/- 0.79 0.061% * 0.3932% (0.76 0.02 0.02) = 0.002% HA GLN 17 - QG2 ILE 56 12.28 +/- 1.02 0.059% * 0.1283% (0.25 0.02 0.02) = 0.001% HA SER 37 - QG2 ILE 56 22.48 +/- 0.89 0.001% * 0.1283% (0.25 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 2 structures by 0.33 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 10.43 +/- 0.54 100.000% *100.0000% (0.73 0.02 0.02) = 100.000% kept Distance limit 2.86 A violated in 20 structures by 7.57 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 3.39 +/- 0.54 99.651% * 99.0192% (0.92 4.79 25.25) = 99.999% kept HE21 GLN 116 - QG2 ILE 56 10.34 +/- 1.28 0.243% * 0.3886% (0.87 0.02 0.02) = 0.001% HN ALA 120 - QG2 ILE 56 11.84 +/- 0.49 0.073% * 0.2181% (0.49 0.02 0.02) = 0.000% HE21 GLN 90 - QG2 ILE 56 14.28 +/- 1.50 0.032% * 0.3742% (0.84 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.22 A, kept. Peak 2497 (7.60, 1.27, 17.92 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 6.36, residual support = 116.9: HN ILE 56 - QG2 ILE 56 2.63 +/- 0.24 90.601% * 98.4667% (0.65 6.36 116.91) = 99.989% kept QE PHE 60 - QG2 ILE 56 5.33 +/- 1.74 7.897% * 0.0947% (0.20 0.02 0.02) = 0.008% HN LYS+ 111 - QG2 ILE 56 5.53 +/- 0.57 1.323% * 0.1330% (0.28 0.02 2.30) = 0.002% HN LEU 63 - QG2 ILE 56 7.85 +/- 0.43 0.163% * 0.3655% (0.76 0.02 0.02) = 0.001% HZ2 TRP 87 - QG2 ILE 56 13.62 +/- 1.10 0.007% * 0.3655% (0.76 0.02 0.02) = 0.000% HN ALA 84 - QG2 ILE 56 13.29 +/- 1.05 0.007% * 0.1330% (0.28 0.02 0.02) = 0.000% HD21 ASN 28 - QG2 ILE 56 16.58 +/- 1.12 0.002% * 0.4415% (0.92 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.02 A, kept. Peak 2498 (3.86, 1.28, 18.57 ppm): 9 chemical-shift based assignments, quality = 0.804, support = 2.83, residual support = 9.84: T HB THR 39 - QB ALA 34 2.98 +/- 0.22 93.461% * 99.4428% (0.80 10.00 2.83 9.84) = 99.995% kept HB3 SER 37 - QB ALA 34 5.04 +/- 0.40 4.492% * 0.0847% (0.69 1.00 0.02 0.02) = 0.004% HA GLN 30 - QB ALA 34 5.79 +/- 0.28 2.006% * 0.0540% (0.44 1.00 0.02 0.24) = 0.001% QB SER 13 - QB ALA 34 13.35 +/- 2.00 0.022% * 0.1024% (0.83 1.00 0.02 0.02) = 0.000% HB3 SER 82 - QB ALA 34 15.23 +/- 0.42 0.006% * 0.1099% (0.89 1.00 0.02 0.02) = 0.000% HB THR 118 - QB ALA 34 14.42 +/- 0.38 0.008% * 0.0416% (0.34 1.00 0.02 0.02) = 0.000% HA ILE 89 - QB ALA 34 17.21 +/- 0.60 0.003% * 0.0847% (0.69 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - QB ALA 34 22.75 +/- 0.47 0.001% * 0.0628% (0.51 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - QB ALA 34 19.26 +/- 0.78 0.001% * 0.0171% (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 2499 (3.63, 1.28, 18.57 ppm): 1 chemical-shift based assignment, quality = 0.651, support = 0.75, residual support = 3.57: HA LEU 31 - QB ALA 34 2.91 +/- 0.24 100.000% *100.0000% (0.65 0.75 3.57) = 100.000% kept Distance limit 3.18 A violated in 0 structures by 0.01 A, kept. Peak 2500 (0.77, 1.28, 18.57 ppm): 7 chemical-shift based assignments, quality = 0.749, support = 2.96, residual support = 11.3: T QG1 VAL 41 - QB ALA 34 1.83 +/- 0.06 99.454% * 98.5777% (0.75 10.00 2.96 11.32) = 99.999% kept QD2 LEU 73 - QB ALA 34 5.17 +/- 0.43 0.241% * 0.0945% (0.72 1.00 0.02 0.02) = 0.000% HG LEU 31 - QB ALA 34 5.73 +/- 0.44 0.124% * 0.1089% (0.83 1.00 0.02 3.57) = 0.000% QG1 VAL 43 - QB ALA 34 5.31 +/- 0.25 0.176% * 0.0763% (0.58 1.00 0.02 0.02) = 0.000% T QG2 VAL 18 - QB ALA 34 10.05 +/- 0.40 0.004% * 0.4852% (0.37 10.00 0.02 0.02) = 0.000% T QD1 ILE 56 - QB ALA 34 14.24 +/- 0.48 0.000% * 0.6209% (0.47 10.00 0.02 0.02) = 0.000% QG2 THR 46 - QB ALA 34 12.91 +/- 0.29 0.001% * 0.0364% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.46 A violated in 0 structures by 0.00 A, kept. Peak 2501 (8.38, 1.28, 18.57 ppm): 4 chemical-shift based assignments, quality = 0.616, support = 3.27, residual support = 18.2: HN ASN 35 - QB ALA 34 2.88 +/- 0.06 99.900% * 98.5830% (0.62 3.27 18.24) = 100.000% kept HN PHE 97 - QB ALA 34 9.21 +/- 0.25 0.095% * 0.2708% (0.28 0.02 0.02) = 0.000% HN ALA 12 - QB ALA 34 17.50 +/- 2.27 0.003% * 0.8754% (0.89 0.02 0.02) = 0.000% HN LEU 115 - QB ALA 34 17.43 +/- 0.42 0.002% * 0.2708% (0.28 0.02 0.02) = 0.000% Distance limit 3.26 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 = 3.69, residual support = 25.2: O HN ALA 34 - QB ALA 34 1.98 +/- 0.07 99.997% * 98.3626% (0.58 3.69 25.22) = 100.000% kept HN THR 26 - QB ALA 34 12.04 +/- 0.23 0.002% * 0.2290% (0.25 0.02 0.02) = 0.000% HN LEU 80 - QB ALA 34 15.47 +/- 0.26 0.000% * 0.6294% (0.69 0.02 0.02) = 0.000% HN CYS 53 - QB ALA 34 20.26 +/- 0.46 0.000% * 0.7791% (0.85 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 2503 (8.08, 4.13, 54.46 ppm): 8 chemical-shift based assignments, quality = 0.865, support = 3.5, residual support = 25.2: O HN ALA 34 - HA ALA 34 2.76 +/- 0.01 99.677% * 98.2802% (0.87 3.50 25.22) = 99.999% kept HN GLN 32 - HA ALA 34 7.18 +/- 0.09 0.321% * 0.1619% (0.25 0.02 0.58) = 0.001% HN LEU 80 - HA ALA 34 20.32 +/- 0.33 0.001% * 0.5810% (0.89 0.02 0.02) = 0.000% HN ALA 34 - HA ALA 124 19.23 +/- 1.32 0.001% * 0.1290% (0.20 0.02 0.02) = 0.000% HN CYS 53 - HA ALA 34 26.07 +/- 0.55 0.000% * 0.5508% (0.85 0.02 0.02) = 0.000% HN CYS 53 - HA ALA 124 27.37 +/- 0.72 0.000% * 0.1265% (0.19 0.02 0.02) = 0.000% HN GLN 32 - HA ALA 124 23.27 +/- 1.28 0.000% * 0.0372% (0.06 0.02 0.02) = 0.000% HN LEU 80 - HA ALA 124 30.63 +/- 0.86 0.000% * 0.1334% (0.21 0.02 0.02) = 0.000% Distance limit 3.50 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 = 0.879, support = 2.96, residual support = 9.84: HB THR 39 - HA ALA 34 2.02 +/- 0.14 95.447% * 95.9058% (0.88 2.96 9.84) = 99.967% kept HB3 SER 37 - HA ALA 34 3.57 +/- 0.49 4.497% * 0.6603% (0.89 0.02 0.02) = 0.032% HA GLN 30 - HA ALA 34 7.37 +/- 0.35 0.053% * 0.1159% (0.16 0.02 0.24) = 0.000% QB SER 13 - HA ALA 34 14.75 +/- 2.62 0.001% * 0.6386% (0.87 0.02 0.02) = 0.000% HB THR 118 - HA ALA 124 13.62 +/- 0.67 0.001% * 0.1161% (0.16 0.02 0.02) = 0.000% HB THR 39 - HA ALA 124 15.44 +/- 1.38 0.001% * 0.1489% (0.20 0.02 0.02) = 0.000% HB THR 118 - HA ALA 34 18.85 +/- 0.48 0.000% * 0.5057% (0.69 0.02 0.02) = 0.000% HB3 SER 82 - HA ALA 34 20.18 +/- 0.49 0.000% * 0.4805% (0.65 0.02 0.02) = 0.000% HB3 SER 37 - HA ALA 124 17.57 +/- 1.55 0.000% * 0.1516% (0.21 0.02 0.02) = 0.000% HA ILE 89 - HA ALA 34 23.00 +/- 0.72 0.000% * 0.6603% (0.89 0.02 0.02) = 0.000% QB SER 13 - HA ALA 124 21.38 +/- 1.97 0.000% * 0.1466% (0.20 0.02 0.02) = 0.000% HA ILE 89 - HA ALA 124 28.82 +/- 0.72 0.000% * 0.1516% (0.21 0.02 0.02) = 0.000% HD3 PRO 52 - HA ALA 34 29.17 +/- 0.54 0.000% * 0.1473% (0.20 0.02 0.02) = 0.000% HA GLN 30 - HA ALA 124 23.00 +/- 1.29 0.000% * 0.0266% (0.04 0.02 0.02) = 0.000% HB3 SER 82 - HA ALA 124 32.36 +/- 0.90 0.000% * 0.1103% (0.15 0.02 0.02) = 0.000% HD3 PRO 52 - HA ALA 124 30.28 +/- 0.90 0.000% * 0.0338% (0.05 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 2505 (4.39, 2.95, 38.12 ppm): 18 chemical-shift based assignments, quality = 0.897, support = 4.02, residual support = 54.2: O T HA ASN 35 - HB2 ASN 35 2.77 +/- 0.04 99.762% * 97.5620% (0.90 10.00 4.02 54.16) = 99.999% kept T HA LEU 40 - HB2 ASN 35 8.72 +/- 0.48 0.108% * 0.7037% (0.65 10.00 0.02 0.02) = 0.001% HA LYS+ 99 - HB2 ASN 35 8.88 +/- 0.66 0.103% * 0.0831% (0.76 1.00 0.02 0.02) = 0.000% T HA ASN 35 - HB2 ASN 28 12.16 +/- 0.26 0.014% * 0.3035% (0.28 10.00 0.02 0.02) = 0.000% T HA GLU- 15 - HB2 ASN 35 16.58 +/- 2.24 0.003% * 0.4877% (0.45 10.00 0.02 0.02) = 0.000% T HA LEU 40 - HB2 ASN 28 15.71 +/- 0.22 0.003% * 0.2189% (0.20 10.00 0.02 0.02) = 0.000% T HA GLU- 15 - HB2 ASN 28 17.90 +/- 1.73 0.002% * 0.1517% (0.14 10.00 0.02 0.02) = 0.000% HA LEU 123 - HB2 ASN 35 19.79 +/- 0.87 0.001% * 0.1066% (0.98 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB2 ASN 28 16.24 +/- 0.50 0.003% * 0.0259% (0.24 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 ASN 35 20.96 +/- 2.66 0.001% * 0.0488% (0.45 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB2 ASN 35 25.78 +/- 1.16 0.000% * 0.1004% (0.92 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB2 ASN 35 25.56 +/- 1.00 0.000% * 0.0530% (0.49 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 ASN 28 22.13 +/- 2.76 0.001% * 0.0152% (0.14 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB2 ASN 28 25.40 +/- 1.13 0.000% * 0.0312% (0.29 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB2 ASN 28 25.59 +/- 0.70 0.000% * 0.0332% (0.30 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HB2 ASN 35 29.24 +/- 0.70 0.000% * 0.0447% (0.41 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB2 ASN 28 25.78 +/- 0.97 0.000% * 0.0165% (0.15 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HB2 ASN 28 31.24 +/- 0.43 0.000% * 0.0139% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 2506 (8.35, 2.95, 38.12 ppm): 10 chemical-shift based assignments, quality = 0.566, support = 5.54, residual support = 54.2: O HN ASN 35 - HB2 ASN 35 2.31 +/- 0.36 99.949% * 98.5964% (0.57 5.54 54.16) = 100.000% kept HN LYS+ 99 - HB2 ASN 35 9.95 +/- 0.66 0.022% * 0.3558% (0.57 0.02 0.02) = 0.000% HN ASN 35 - HB2 ASN 28 9.87 +/- 0.20 0.026% * 0.1107% (0.18 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 ASN 35 18.14 +/- 2.32 0.001% * 0.3059% (0.49 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 ASN 28 16.50 +/- 0.58 0.001% * 0.1107% (0.18 0.02 0.02) = 0.000% HN GLU- 14 - HB2 ASN 35 19.38 +/- 2.62 0.000% * 0.2144% (0.34 0.02 0.02) = 0.000% HN GLU- 14 - HB2 ASN 28 20.29 +/- 2.70 0.000% * 0.0667% (0.11 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 ASN 28 22.30 +/- 2.04 0.000% * 0.0952% (0.15 0.02 0.02) = 0.000% HN ALA 12 - HB2 ASN 35 23.89 +/- 3.39 0.000% * 0.1101% (0.18 0.02 0.02) = 0.000% HN ALA 12 - HB2 ASN 28 25.30 +/- 3.50 0.000% * 0.0342% (0.05 0.02 0.02) = 0.000% Distance limit 3.13 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 2.52 +/- 0.30 99.942% * 98.4629% (1.00 3.59 54.16) = 100.000% kept HD21 ASN 35 - HB2 ASN 28 9.72 +/- 0.54 0.047% * 0.1708% (0.31 0.02 0.02) = 0.000% HD2 HIS 22 - HB2 ASN 28 12.77 +/- 0.70 0.008% * 0.1305% (0.24 0.02 0.02) = 0.000% HD2 HIS 22 - HB2 ASN 35 18.78 +/- 0.96 0.001% * 0.4196% (0.76 0.02 0.02) = 0.000% HN LEU 67 - HB2 ASN 35 18.68 +/- 0.54 0.001% * 0.1527% (0.28 0.02 0.02) = 0.000% HE21 GLN 90 - HB2 ASN 28 21.34 +/- 2.42 0.000% * 0.0426% (0.08 0.02 0.02) = 0.000% HD1 TRP 49 - HB2 ASN 28 23.97 +/- 0.73 0.000% * 0.1036% (0.19 0.02 0.02) = 0.000% HD1 TRP 49 - HB2 ASN 35 29.51 +/- 1.25 0.000% * 0.3330% (0.61 0.02 0.02) = 0.000% HN LEU 67 - HB2 ASN 28 22.15 +/- 0.31 0.000% * 0.0475% (0.09 0.02 0.02) = 0.000% HE21 GLN 90 - HB2 ASN 35 26.96 +/- 2.17 0.000% * 0.1369% (0.25 0.02 0.02) = 0.000% Distance limit 3.53 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 = 0.969, support = 2.38, residual support = 8.2: T HA GLN 32 - HB2 ASN 35 2.92 +/- 0.45 78.658% * 88.6177% (0.99 10.00 2.31 7.59) = 97.468% kept T HA GLU- 29 - HB2 ASN 28 3.77 +/- 0.05 19.034% * 9.4871% (0.11 10.00 4.88 31.69) = 2.525% kept T HA LYS+ 33 - HB2 ASN 35 5.66 +/- 0.18 1.536% * 0.1991% (0.22 10.00 0.02 0.63) = 0.004% T HA GLN 32 - HB2 ASN 28 7.02 +/- 0.28 0.494% * 0.2757% (0.31 10.00 0.02 0.02) = 0.002% T HA GLU- 29 - HB2 ASN 35 8.26 +/- 0.47 0.150% * 0.3050% (0.34 10.00 0.02 0.02) = 0.001% T HA LYS+ 33 - HB2 ASN 28 9.91 +/- 0.25 0.058% * 0.0619% (0.07 10.00 0.02 0.02) = 0.000% HB2 SER 82 - HB2 ASN 28 10.55 +/- 0.60 0.045% * 0.0125% (0.14 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HB2 ASN 35 21.49 +/- 0.83 0.001% * 0.4008% (0.45 10.00 0.02 0.02) = 0.000% QB SER 85 - HB2 ASN 28 13.25 +/- 0.46 0.011% * 0.0104% (0.12 1.00 0.02 0.02) = 0.000% HA VAL 18 - HB2 ASN 35 16.65 +/- 0.71 0.002% * 0.0336% (0.38 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 ASN 35 19.48 +/- 2.54 0.002% * 0.0336% (0.38 1.00 0.02 0.02) = 0.000% HA ALA 88 - HB2 ASN 28 17.56 +/- 0.57 0.002% * 0.0273% (0.30 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB2 ASN 35 18.89 +/- 0.86 0.001% * 0.0401% (0.45 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HB2 ASN 28 23.61 +/- 0.60 0.000% * 0.1247% (0.14 10.00 0.02 0.02) = 0.000% HA ALA 88 - HB2 ASN 35 22.63 +/- 0.69 0.000% * 0.0876% (0.98 1.00 0.02 0.02) = 0.000% QB SER 85 - HB2 ASN 35 19.39 +/- 0.50 0.001% * 0.0336% (0.38 1.00 0.02 0.02) = 0.000% HA VAL 18 - HB2 ASN 28 16.43 +/- 0.31 0.003% * 0.0104% (0.12 1.00 0.02 0.02) = 0.000% HA SER 48 - HB2 ASN 28 22.20 +/- 0.65 0.000% * 0.0232% (0.26 1.00 0.02 0.02) = 0.000% HA SER 48 - HB2 ASN 35 27.64 +/- 0.86 0.000% * 0.0747% (0.84 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 ASN 35 29.36 +/- 0.78 0.000% * 0.0876% (0.98 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 ASN 28 21.63 +/- 1.82 0.001% * 0.0104% (0.12 1.00 0.02 0.02) = 0.000% HA ALA 120 - HB2 ASN 35 22.45 +/- 0.85 0.000% * 0.0121% (0.14 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 ASN 28 25.99 +/- 0.87 0.000% * 0.0273% (0.30 1.00 0.02 0.02) = 0.000% HA ALA 120 - HB2 ASN 28 27.36 +/- 0.60 0.000% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 2510 (2.15, 2.86, 38.12 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 4.83, residual support = 45.6: QB GLU- 36 - HB3 ASN 35 4.06 +/- 0.08 98.075% * 98.6031% (0.99 4.83 45.64) = 99.997% kept HB3 GLU- 29 - HB3 ASN 35 10.41 +/- 0.52 0.369% * 0.3800% (0.92 0.02 0.02) = 0.001% HB2 LYS+ 38 - HB3 ASN 35 8.32 +/- 0.20 1.336% * 0.0721% (0.18 0.02 0.02) = 0.001% HG3 GLU- 29 - HB3 ASN 35 11.35 +/- 0.37 0.216% * 0.2330% (0.57 0.02 0.02) = 0.001% HB3 GLU- 79 - HB3 ASN 35 22.24 +/- 0.79 0.004% * 0.3972% (0.97 0.02 0.02) = 0.000% HB2 GLN 90 - HB3 ASN 35 27.93 +/- 0.54 0.001% * 0.3146% (0.76 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.26 A, kept. Peak 2511 (2.15, 2.95, 38.12 ppm): 12 chemical-shift based assignments, quality = 0.731, support = 5.14, residual support = 40.9: QB GLU- 36 - HB2 ASN 35 4.86 +/- 0.23 27.153% * 68.9532% (0.99 1.00 5.28 45.64) = 66.349% kept HG3 GLU- 29 - HB2 ASN 28 4.62 +/- 0.79 49.455% * 11.8514% (0.18 1.00 5.11 31.69) = 20.770% kept HB3 GLU- 29 - HB2 ASN 28 5.34 +/- 0.60 21.638% * 16.7894% (0.29 1.00 4.44 31.69) = 12.874% kept HB3 GLU- 29 - HB2 ASN 35 10.33 +/- 0.61 0.302% * 0.2431% (0.92 1.00 0.02 0.02) = 0.003% HB2 LYS+ 38 - HB2 ASN 35 8.56 +/- 0.16 0.853% * 0.0461% (0.18 1.00 0.02 0.02) = 0.001% T HB3 GLU- 79 - HB2 ASN 28 14.05 +/- 0.73 0.046% * 0.7906% (0.30 10.00 0.02 0.02) = 0.001% QB GLU- 36 - HB2 ASN 28 9.94 +/- 0.30 0.354% * 0.0812% (0.31 1.00 0.02 0.02) = 0.001% HG3 GLU- 29 - HB2 ASN 35 11.20 +/- 0.51 0.181% * 0.1491% (0.57 1.00 0.02 0.02) = 0.001% T HB2 GLN 90 - HB2 ASN 28 21.15 +/- 0.70 0.004% * 0.6261% (0.24 10.00 0.02 0.02) = 0.000% HB3 GLU- 79 - HB2 ASN 35 21.30 +/- 0.93 0.004% * 0.2542% (0.97 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HB2 ASN 35 26.68 +/- 0.87 0.001% * 0.2013% (0.76 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HB2 ASN 28 17.59 +/- 0.25 0.011% * 0.0143% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.25 A, kept. Peak 2512 (4.00, 2.86, 38.12 ppm): 10 chemical-shift based assignments, quality = 0.51, support = 2.12, residual support = 7.21: HA GLN 32 - HB3 ASN 35 3.22 +/- 0.32 94.896% * 41.2756% (0.49 1.00 2.17 7.59) = 94.595% kept HA LYS+ 33 - HB3 ASN 35 5.38 +/- 0.16 4.745% * 47.0949% (0.92 1.00 1.30 0.63) = 5.397% kept HA GLU- 29 - HB3 ASN 35 8.39 +/- 0.35 0.320% * 0.7757% (0.99 1.00 0.02 0.02) = 0.006% T HA VAL 18 - HB3 ASN 35 17.56 +/- 0.54 0.004% * 7.8089% (1.00 10.00 0.02 0.02) = 0.001% HA VAL 70 - HB3 ASN 35 12.49 +/- 0.39 0.031% * 0.5063% (0.65 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB3 ASN 35 19.73 +/- 0.90 0.002% * 0.7809% (1.00 1.00 0.02 0.02) = 0.000% HA ALA 88 - HB3 ASN 35 23.83 +/- 0.51 0.001% * 0.4118% (0.53 1.00 0.02 0.02) = 0.000% HA GLN 116 - HB3 ASN 35 26.76 +/- 0.58 0.000% * 0.5063% (0.65 1.00 0.02 0.02) = 0.000% HA SER 48 - HB3 ASN 35 28.79 +/- 0.67 0.000% * 0.5981% (0.76 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HB3 ASN 35 30.70 +/- 0.85 0.000% * 0.2416% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.43 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 99.817% * 97.1953% (0.90 3.95 54.16) = 99.999% kept HA LYS+ 99 - HB3 ASN 35 9.87 +/- 0.61 0.084% * 0.4195% (0.76 0.02 0.02) = 0.000% HA LEU 40 - HB3 ASN 35 9.65 +/- 0.40 0.092% * 0.3551% (0.65 0.02 0.02) = 0.000% HA GLU- 15 - HB3 ASN 35 16.99 +/- 2.05 0.004% * 0.2461% (0.45 0.02 0.02) = 0.000% HA LEU 123 - HB3 ASN 35 20.66 +/- 0.78 0.001% * 0.5381% (0.98 0.02 0.02) = 0.000% HA SER 13 - HB3 ASN 35 20.96 +/- 2.67 0.001% * 0.2461% (0.45 0.02 0.02) = 0.000% HA ILE 56 - HB3 ASN 35 27.10 +/- 1.23 0.000% * 0.5068% (0.92 0.02 0.02) = 0.000% HA PRO 58 - HB3 ASN 35 26.71 +/- 0.84 0.000% * 0.2672% (0.49 0.02 0.02) = 0.000% HA ASP- 113 - HB3 ASN 35 30.56 +/- 0.61 0.000% * 0.2257% (0.41 0.02 0.02) = 0.000% Distance limit 3.28 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 2.60 +/- 0.28 99.999% * 98.8496% (1.00 3.26 54.16) = 100.000% kept HD2 HIS 22 - HB3 ASN 35 19.44 +/- 0.96 0.001% * 0.4632% (0.76 0.02 0.02) = 0.000% HN LEU 67 - HB3 ASN 35 19.55 +/- 0.48 0.001% * 0.1685% (0.28 0.02 0.02) = 0.000% HD1 TRP 49 - HB3 ASN 35 30.73 +/- 1.03 0.000% * 0.3676% (0.61 0.02 0.02) = 0.000% HE21 GLN 90 - HB3 ASN 35 28.18 +/- 1.93 0.000% * 0.1511% (0.25 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 2515 (7.76, 2.86, 38.12 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 5.91, residual support = 45.6: HN GLU- 36 - HB3 ASN 35 2.96 +/- 0.09 99.177% * 98.9716% (0.97 5.91 45.64) = 99.997% kept HN THR 39 - HB3 ASN 35 6.69 +/- 0.10 0.754% * 0.3112% (0.90 0.02 0.02) = 0.002% HN LYS+ 102 - HB3 ASN 35 10.89 +/- 1.52 0.057% * 0.2898% (0.84 0.02 0.02) = 0.000% HN TRP 27 - HB3 ASN 35 13.94 +/- 0.36 0.009% * 0.1071% (0.31 0.02 0.02) = 0.000% HD1 TRP 87 - HB3 ASN 35 18.64 +/- 0.50 0.002% * 0.3203% (0.92 0.02 0.02) = 0.000% Distance limit 3.38 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 2.86 +/- 0.26 99.999% * 99.6792% (0.97 5.59 54.16) = 100.000% kept HN ALA 12 - HB3 ASN 35 23.75 +/- 3.45 0.001% * 0.3208% (0.87 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.02 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 3.67 +/- 0.13 100.000% *100.0000% (0.99 3.26 54.16) = 100.000% kept Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 2518 (7.77, 2.95, 38.12 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 6.05, residual support = 45.6: HN GLU- 36 - HB2 ASN 35 3.50 +/- 0.09 97.110% * 98.9280% (0.92 6.05 45.64) = 99.994% kept HN THR 39 - HB2 ASN 35 6.51 +/- 0.14 2.407% * 0.1863% (0.53 0.02 0.02) = 0.005% HN LYS+ 102 - HB2 ASN 35 9.89 +/- 1.51 0.289% * 0.3533% (1.00 0.02 0.02) = 0.001% HN GLU- 36 - HB2 ASN 28 10.76 +/- 0.24 0.119% * 0.1017% (0.29 0.02 0.02) = 0.000% HD1 TRP 87 - HB2 ASN 28 13.01 +/- 0.63 0.039% * 0.0624% (0.18 0.02 0.02) = 0.000% HD1 TRP 87 - HB2 ASN 35 17.38 +/- 0.70 0.007% * 0.2005% (0.57 0.02 0.02) = 0.000% HN THR 39 - HB2 ASN 28 14.41 +/- 0.23 0.020% * 0.0580% (0.16 0.02 0.02) = 0.000% HN LYS+ 102 - HB2 ASN 28 16.83 +/- 1.44 0.009% * 0.1099% (0.31 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.10 A, kept. Peak 2519 (4.09, 2.15, 30.04 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 4.87, residual support = 82.8: O T HA GLU- 36 - QB GLU- 36 2.31 +/- 0.19 99.990% * 99.4140% (0.84 10.00 4.87 82.78) = 100.000% kept T HA GLU- 36 - HB3 GLU- 29 11.40 +/- 0.68 0.008% * 0.3080% (0.26 10.00 0.02 0.02) = 0.000% HA LYS+ 66 - QB GLU- 36 20.00 +/- 0.52 0.000% * 0.0626% (0.53 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB3 GLU- 29 17.96 +/- 0.71 0.001% * 0.0268% (0.22 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QB GLU- 36 22.30 +/- 0.33 0.000% * 0.0864% (0.73 1.00 0.02 0.02) = 0.000% HA ALA 124 - QB GLU- 36 20.06 +/- 1.34 0.000% * 0.0367% (0.31 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HB3 GLU- 29 23.99 +/- 0.86 0.000% * 0.0194% (0.16 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - QB GLU- 36 27.73 +/- 1.19 0.000% * 0.0265% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 124 - HB3 GLU- 29 27.26 +/- 1.29 0.000% * 0.0114% (0.10 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HB3 GLU- 29 27.00 +/- 1.46 0.000% * 0.0082% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 2.96 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 = 18.6: HN SER 37 - QB GLU- 36 3.32 +/- 0.21 80.854% * 95.6906% (0.45 3.72 18.66) = 99.929% kept HN LYS+ 33 - QB GLU- 36 4.36 +/- 0.19 16.219% * 0.3195% (0.28 0.02 0.02) = 0.067% HN LYS+ 33 - HB3 GLU- 29 5.98 +/- 0.55 2.790% * 0.0990% (0.09 0.02 0.02) = 0.004% HN CYS 21 - HB3 GLU- 29 11.04 +/- 0.56 0.066% * 0.3435% (0.30 0.02 0.02) = 0.000% HN SER 37 - HB3 GLU- 29 11.21 +/- 0.69 0.059% * 0.1596% (0.14 0.02 0.02) = 0.000% HN CYS 21 - QB GLU- 36 15.43 +/- 0.43 0.008% * 1.1088% (0.97 0.02 0.02) = 0.000% HN ILE 119 - QB GLU- 36 22.70 +/- 0.53 0.001% * 0.9967% (0.87 0.02 0.02) = 0.000% HN ILE 89 - QB GLU- 36 22.25 +/- 0.34 0.001% * 0.7433% (0.65 0.02 0.02) = 0.000% HN ILE 89 - HB3 GLU- 29 20.11 +/- 0.65 0.002% * 0.2303% (0.20 0.02 0.02) = 0.000% HN ILE 119 - HB3 GLU- 29 26.38 +/- 0.70 0.000% * 0.3088% (0.27 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.03 A, kept. Peak 2521 (7.77, 2.15, 30.04 ppm): 10 chemical-shift based assignments, quality = 0.687, support = 7.31, residual support = 82.8: O HN GLU- 36 - QB GLU- 36 2.11 +/- 0.06 99.791% * 99.0365% (0.69 7.31 82.78) = 100.000% kept HN THR 39 - QB GLU- 36 5.99 +/- 0.24 0.192% * 0.1096% (0.28 0.02 0.02) = 0.000% HN GLU- 36 - HB3 GLU- 29 9.65 +/- 0.61 0.012% * 0.0839% (0.21 0.02 0.02) = 0.000% HN LYS+ 102 - QB GLU- 36 13.15 +/- 1.36 0.002% * 0.3420% (0.87 0.02 0.02) = 0.000% HN THR 39 - HB3 GLU- 29 13.19 +/- 0.64 0.002% * 0.0340% (0.09 0.02 0.02) = 0.000% HN ASP- 105 - QB GLU- 36 17.53 +/- 0.43 0.000% * 0.0983% (0.25 0.02 0.02) = 0.000% HN LYS+ 102 - HB3 GLU- 29 18.92 +/- 1.61 0.000% * 0.1059% (0.27 0.02 0.02) = 0.000% HD1 TRP 87 - QB GLU- 36 19.06 +/- 0.32 0.000% * 0.1217% (0.31 0.02 0.02) = 0.000% HD1 TRP 87 - HB3 GLU- 29 16.85 +/- 0.63 0.000% * 0.0377% (0.10 0.02 0.02) = 0.000% HN ASP- 105 - HB3 GLU- 29 21.47 +/- 0.54 0.000% * 0.0305% (0.08 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 2522 (7.78, 2.46, 36.40 ppm): 3 chemical-shift based assignments, quality = 0.278, support = 4.84, residual support = 82.8: HN GLU- 36 - HG2 GLU- 36 3.24 +/- 0.44 99.980% * 98.3971% (0.28 4.84 82.78) = 100.000% kept HN LYS+ 102 - HG2 GLU- 36 14.75 +/- 1.46 0.017% * 0.6561% (0.45 0.02 0.02) = 0.000% HN ASP- 105 - HG2 GLU- 36 19.45 +/- 0.87 0.002% * 0.9468% (0.65 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 2523 (7.77, 2.31, 36.40 ppm): 10 chemical-shift based assignments, quality = 0.687, support = 4.84, residual support = 82.8: HN GLU- 36 - HG3 GLU- 36 3.99 +/- 0.04 94.900% * 98.8095% (0.69 4.84 82.78) = 99.991% kept HN THR 39 - HG3 GLU- 36 6.95 +/- 1.15 5.027% * 0.1654% (0.28 0.02 0.02) = 0.009% HN LYS+ 102 - HG3 GLU- 36 15.68 +/- 1.49 0.031% * 0.5160% (0.87 0.02 0.02) = 0.000% HN GLU- 36 - QB MET 11 20.09 +/- 3.63 0.015% * 0.0509% (0.09 0.02 0.02) = 0.000% HN ASP- 105 - HG3 GLU- 36 20.48 +/- 0.47 0.005% * 0.1483% (0.25 0.02 0.02) = 0.000% HD1 TRP 87 - HG3 GLU- 36 22.63 +/- 0.75 0.003% * 0.1836% (0.31 0.02 0.02) = 0.000% HN THR 39 - QB MET 11 18.92 +/- 3.18 0.016% * 0.0206% (0.03 0.02 0.02) = 0.000% HN LYS+ 102 - QB MET 11 27.60 +/- 3.58 0.001% * 0.0643% (0.11 0.02 0.02) = 0.000% HN ASP- 105 - QB MET 11 27.85 +/- 2.64 0.001% * 0.0185% (0.03 0.02 0.02) = 0.000% HD1 TRP 87 - QB MET 11 30.35 +/- 2.98 0.001% * 0.0229% (0.04 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.05 A, kept. Peak 2524 (7.78, 4.10, 58.69 ppm): 3 chemical-shift based assignments, quality = 0.278, support = 5.47, residual support = 82.8: O HN GLU- 36 - HA GLU- 36 2.83 +/- 0.02 99.988% * 98.5808% (0.28 5.47 82.78) = 100.000% kept HN LYS+ 102 - HA GLU- 36 13.48 +/- 1.47 0.011% * 0.5809% (0.45 0.02 0.02) = 0.000% HN ASP- 105 - HA GLU- 36 19.12 +/- 0.46 0.001% * 0.8382% (0.65 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 2525 (7.91, 4.03, 64.19 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 3.41, residual support = 25.4: O HN SER 37 - HB2 SER 37 3.32 +/- 0.52 99.993% * 98.6582% (0.98 3.41 25.42) = 100.000% kept HN CYS 21 - HB2 SER 37 17.68 +/- 0.87 0.005% * 0.2430% (0.41 0.02 0.02) = 0.000% HN ILE 119 - HB2 SER 37 21.93 +/- 0.47 0.002% * 0.5128% (0.87 0.02 0.02) = 0.000% HN ILE 89 - HB2 SER 37 26.46 +/- 0.73 0.000% * 0.5860% (0.99 0.02 0.02) = 0.000% Distance limit 3.87 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 = 0.513, support = 0.0199, residual support = 0.0199: HN GLN 30 - HB3 SER 37 11.33 +/- 0.52 36.570% * 12.9780% (0.47 0.02 0.02) = 43.089% kept HN GLU- 29 - HB3 SER 37 13.36 +/- 0.53 13.526% * 22.4691% (0.82 0.02 0.02) = 27.593% kept HN VAL 18 - QB SER 13 11.47 +/- 1.05 35.378% * 4.8772% (0.18 0.02 0.02) = 15.666% kept HN GLN 30 - QB SER 13 16.14 +/- 2.39 6.183% * 9.9312% (0.36 0.02 0.02) = 5.575% kept HN GLU- 29 - QB SER 13 18.10 +/- 2.47 2.904% * 17.1942% (0.63 0.02 0.02) = 4.534% kept HN VAL 18 - HB3 SER 37 15.95 +/- 0.94 4.849% * 6.3735% (0.23 0.02 0.02) = 2.806% kept HN ASP- 86 - HB3 SER 37 23.89 +/- 0.58 0.413% * 14.8290% (0.54 0.02 0.02) = 0.556% HN ASP- 86 - QB SER 13 27.58 +/- 1.69 0.176% * 11.3477% (0.41 0.02 0.02) = 0.182% Distance limit 3.73 A violated in 20 structures by 5.80 A, eliminated. Peak unassigned. Peak 2527 (7.88, 3.78, 58.04 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 6.07, residual support = 212.8: O HN LYS+ 38 - HA LYS+ 38 2.21 +/- 0.00 97.730% * 99.5703% (0.92 6.07 212.83) = 99.998% kept HN SER 37 - HA LYS+ 38 4.27 +/- 0.12 1.922% * 0.0886% (0.25 0.02 8.54) = 0.002% HN LYS+ 38 - HA GLU- 100 6.30 +/- 0.91 0.281% * 0.0198% (0.06 0.02 0.02) = 0.000% HN SER 37 - HA GLU- 100 7.99 +/- 0.88 0.058% * 0.0054% (0.02 0.02 0.02) = 0.000% HN LEU 31 - HA LYS+ 38 11.46 +/- 0.21 0.005% * 0.0548% (0.15 0.02 0.02) = 0.000% HN LEU 31 - HA GLU- 100 12.12 +/- 0.71 0.004% * 0.0033% (0.01 0.02 0.02) = 0.000% HN ASP- 62 - HA LYS+ 38 21.95 +/- 0.62 0.000% * 0.0703% (0.20 0.02 0.02) = 0.000% HN ARG+ 54 - HA LYS+ 38 30.47 +/- 0.64 0.000% * 0.1729% (0.49 0.02 0.02) = 0.000% HN ASP- 62 - HA GLU- 100 21.93 +/- 0.79 0.000% * 0.0042% (0.01 0.02 0.02) = 0.000% HN ARG+ 54 - HA GLU- 100 29.49 +/- 0.84 0.000% * 0.0104% (0.03 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 2528 (7.75, 3.78, 58.04 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 5.98, residual support = 23.2: O HN THR 39 - HA LYS+ 38 3.10 +/- 0.02 88.797% * 98.8284% (0.92 5.98 23.22) = 99.984% kept HN GLU- 36 - HA LYS+ 38 5.28 +/- 0.12 3.691% * 0.3386% (0.95 0.02 0.63) = 0.014% HN LYS+ 102 - HA GLU- 100 5.12 +/- 0.54 5.295% * 0.0173% (0.05 0.02 0.02) = 0.001% HN LYS+ 102 - HA LYS+ 38 9.18 +/- 1.38 0.194% * 0.2866% (0.80 0.02 0.02) = 0.001% HN THR 39 - HA GLU- 100 6.54 +/- 1.01 1.678% * 0.0200% (0.06 0.02 0.02) = 0.000% HN GLU- 36 - HA GLU- 100 8.07 +/- 0.75 0.338% * 0.0205% (0.06 0.02 0.02) = 0.000% HD1 TRP 87 - HA LYS+ 38 21.14 +/- 0.46 0.001% * 0.3386% (0.95 0.02 0.02) = 0.000% HN TRP 27 - HA LYS+ 38 17.83 +/- 0.28 0.002% * 0.1221% (0.34 0.02 0.02) = 0.000% HD1 TRP 87 - HA GLU- 100 19.20 +/- 0.54 0.002% * 0.0205% (0.06 0.02 0.02) = 0.000% HN TRP 27 - HA GLU- 100 18.38 +/- 0.63 0.002% * 0.0074% (0.02 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 2529 (7.91, 2.18, 29.57 ppm): 4 chemical-shift based assignments, quality = 0.997, support = 0.02, residual support = 8.54: HN SER 37 - HB2 LYS+ 38 5.40 +/- 0.13 99.941% * 32.1378% (1.00 0.02 8.54) = 99.964% kept HN ILE 119 - HB2 LYS+ 38 21.55 +/- 0.44 0.025% * 25.7912% (0.80 0.02 0.02) = 0.020% HN CYS 21 - HB2 LYS+ 38 21.16 +/- 0.37 0.028% * 10.9869% (0.34 0.02 0.02) = 0.010% HN ILE 89 - HB2 LYS+ 38 27.36 +/- 0.52 0.006% * 31.0842% (0.97 0.02 0.02) = 0.006% Distance limit 3.63 A violated in 20 structures by 1.77 A, eliminated. Peak unassigned. Peak 2530 (7.77, 2.18, 29.57 ppm): 4 chemical-shift based assignments, quality = 0.47, support = 0.0199, residual support = 21.8: HN THR 39 - HB2 LYS+ 38 4.05 +/- 0.02 96.706% * 16.1113% (0.45 0.02 23.22) = 93.758% kept HN GLU- 36 - HB2 LYS+ 38 7.22 +/- 0.08 3.023% * 31.1721% (0.87 0.02 0.63) = 5.671% kept HN LYS+ 102 - HB2 LYS+ 38 11.26 +/- 1.26 0.268% * 35.2246% (0.98 0.02 0.02) = 0.569% HD1 TRP 87 - HB2 LYS+ 38 23.90 +/- 0.40 0.002% * 17.4920% (0.49 0.02 0.02) = 0.002% Distance limit 3.25 A violated in 20 structures by 0.78 A, eliminated. Peak unassigned. Peak 2531 (7.89, 1.32, 25.69 ppm): 8 chemical-shift based assignments, quality = 0.801, support = 5.85, residual support = 212.8: HN LYS+ 38 - HG2 LYS+ 38 2.49 +/- 0.18 97.208% * 99.3999% (0.80 5.85 212.83) = 99.995% kept HN SER 37 - HG2 LYS+ 38 4.57 +/- 0.04 2.718% * 0.1594% (0.38 0.02 8.54) = 0.004% HN LYS+ 38 - HG2 LYS+ 99 8.85 +/- 0.47 0.053% * 0.0927% (0.22 0.02 0.02) = 0.000% HN SER 37 - HG2 LYS+ 99 10.42 +/- 0.49 0.020% * 0.0434% (0.10 0.02 0.02) = 0.000% HN ILE 89 - HG2 LYS+ 38 26.75 +/- 0.65 0.000% * 0.0945% (0.22 0.02 0.02) = 0.000% HN ILE 89 - HG2 LYS+ 99 23.39 +/- 0.56 0.000% * 0.0258% (0.06 0.02 0.02) = 0.000% HN ARG+ 54 - HG2 LYS+ 38 32.91 +/- 0.66 0.000% * 0.1448% (0.34 0.02 0.02) = 0.000% HN ARG+ 54 - HG2 LYS+ 99 27.91 +/- 0.78 0.000% * 0.0395% (0.09 0.02 0.02) = 0.000% Distance limit 3.82 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 = 0.791, support = 5.57, residual support = 208.0: HN LYS+ 38 - HG3 LYS+ 38 3.48 +/- 0.33 93.740% * 71.7098% (0.80 5.59 212.83) = 97.620% kept HN SER 37 - HG3 LYS+ 38 5.54 +/- 0.52 5.842% * 28.0513% (0.38 4.66 8.54) = 2.380% kept HN LYS+ 38 - HG3 LYS+ 99 9.31 +/- 0.62 0.297% * 0.0268% (0.08 0.02 0.02) = 0.000% HN SER 37 - HG3 LYS+ 99 10.80 +/- 0.75 0.119% * 0.0126% (0.04 0.02 0.02) = 0.000% HN ILE 89 - HG3 LYS+ 38 27.38 +/- 0.90 0.000% * 0.0713% (0.22 0.02 0.02) = 0.000% HN ARG+ 54 - HG3 LYS+ 38 33.40 +/- 0.78 0.000% * 0.1093% (0.34 0.02 0.02) = 0.000% HN ILE 89 - HG3 LYS+ 99 23.40 +/- 0.60 0.001% * 0.0074% (0.02 0.02 0.02) = 0.000% HN ARG+ 54 - HG3 LYS+ 99 27.54 +/- 0.92 0.000% * 0.0114% (0.04 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.07 A, kept. Peak 2533 (7.75, 4.27, 62.55 ppm): 12 chemical-shift based assignments, quality = 0.956, support = 3.69, residual support = 36.6: O HN THR 39 - HA THR 39 2.86 +/- 0.02 95.866% * 78.5867% (0.97 3.73 36.97) = 99.021% kept HN LYS+ 102 - HA ILE 103 4.92 +/- 0.16 3.808% * 19.5370% (0.24 3.73 22.60) = 0.978% HN GLU- 36 - HA THR 39 7.74 +/- 0.09 0.246% * 0.3918% (0.90 0.02 0.02) = 0.001% HN LYS+ 102 - HA THR 39 10.61 +/- 1.32 0.050% * 0.3173% (0.73 0.02 0.02) = 0.000% HN THR 39 - HA ILE 103 13.02 +/- 0.30 0.011% * 0.1393% (0.32 0.02 0.02) = 0.000% HD1 TRP 87 - HA ILE 103 13.74 +/- 0.41 0.008% * 0.1415% (0.32 0.02 0.02) = 0.000% HN GLU- 36 - HA ILE 103 14.49 +/- 0.44 0.006% * 0.1295% (0.30 0.02 0.02) = 0.000% HN TRP 27 - HA THR 39 18.05 +/- 0.30 0.002% * 0.1796% (0.41 0.02 0.02) = 0.000% HD1 TRP 87 - HA THR 39 21.17 +/- 0.30 0.001% * 0.4283% (0.98 0.02 0.02) = 0.000% HN TRP 27 - HA ILE 103 18.42 +/- 0.50 0.001% * 0.0593% (0.14 0.02 0.02) = 0.000% HN ALA 91 - HA ILE 103 19.87 +/- 1.22 0.001% * 0.0223% (0.05 0.02 0.02) = 0.000% HN ALA 91 - HA THR 39 27.58 +/- 1.10 0.000% * 0.0674% (0.15 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 2534 (8.87, 4.27, 62.55 ppm): 4 chemical-shift based assignments, quality = 0.566, support = 4.12, residual support = 24.1: O HN LEU 40 - HA THR 39 2.32 +/- 0.02 99.683% * 99.1540% (0.57 4.12 24.06) = 99.999% kept HN GLY 101 - HA ILE 103 6.27 +/- 0.15 0.260% * 0.1706% (0.20 0.02 0.02) = 0.000% HN GLY 101 - HA THR 39 8.74 +/- 1.09 0.047% * 0.5162% (0.61 0.02 0.02) = 0.000% HN LEU 40 - HA ILE 103 11.03 +/- 0.38 0.009% * 0.1592% (0.19 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 2535 (7.75, 3.86, 70.88 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 3.7, residual support = 37.0: O HN THR 39 - HB THR 39 2.52 +/- 0.13 99.433% * 98.2552% (0.97 3.70 36.97) = 99.997% kept HN GLU- 36 - HB THR 39 6.02 +/- 0.13 0.549% * 0.4939% (0.90 0.02 0.02) = 0.003% HN LYS+ 102 - HB THR 39 11.57 +/- 1.43 0.015% * 0.3999% (0.73 0.02 0.02) = 0.000% HN TRP 27 - HB THR 39 15.22 +/- 0.35 0.002% * 0.2264% (0.41 0.02 0.02) = 0.000% HD1 TRP 87 - HB THR 39 19.52 +/- 0.40 0.000% * 0.5398% (0.98 0.02 0.02) = 0.000% HN ALA 91 - HB THR 39 26.04 +/- 1.08 0.000% * 0.0850% (0.15 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 2536 (8.88, 3.86, 70.88 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 3.99, residual support = 24.1: HN LEU 40 - HB THR 39 3.82 +/- 0.11 99.423% * 99.9106% (0.98 3.99 24.06) = 99.999% kept HN GLY 101 - HB THR 39 9.39 +/- 1.12 0.577% * 0.0894% (0.18 0.02 0.02) = 0.001% Distance limit 3.72 A violated in 0 structures by 0.11 A, kept. Peak 2539 (8.16, 1.26, 21.81 ppm): 15 chemical-shift based assignments, quality = 0.596, support = 0.02, residual support = 0.02: HN LEU 71 - QG2 THR 39 2.89 +/- 0.32 99.953% * 9.9077% (0.60 0.02 0.02) = 99.973% kept HN PHE 60 - QG2 THR 39 13.90 +/- 0.84 0.009% * 4.9200% (0.30 0.02 0.02) = 0.005% HN GLU- 114 - QB ALA 91 14.94 +/- 1.55 0.007% * 6.6763% (0.40 0.02 0.02) = 0.004% HN THR 118 - QG2 THR 39 15.38 +/- 0.45 0.005% * 8.1660% (0.49 0.02 0.02) = 0.004% HN GLN 116 - QG2 THR 39 17.37 +/- 0.44 0.003% * 12.0477% (0.72 0.02 0.02) = 0.003% HN PHE 60 - QB ALA 91 13.83 +/- 0.41 0.010% * 2.3233% (0.14 0.02 0.02) = 0.002% HN GLN 116 - QB ALA 91 16.43 +/- 1.30 0.004% * 5.6891% (0.34 0.02 0.02) = 0.002% HN GLU- 114 - QG2 THR 39 19.29 +/- 0.47 0.001% * 14.1381% (0.85 0.02 0.02) = 0.002% HN LEU 71 - QG2 THR 23 17.20 +/- 0.48 0.003% * 5.5597% (0.33 0.02 0.02) = 0.002% HN THR 118 - QB ALA 91 17.18 +/- 1.58 0.003% * 3.8562% (0.23 0.02 0.02) = 0.001% HN LEU 71 - QB ALA 91 19.86 +/- 0.76 0.001% * 4.6786% (0.28 0.02 0.02) = 0.001% HN PHE 60 - QG2 THR 23 19.10 +/- 0.73 0.001% * 2.7609% (0.17 0.02 0.02) = 0.000% HN GLU- 114 - QG2 THR 23 25.92 +/- 0.47 0.000% * 7.9335% (0.48 0.02 0.02) = 0.000% HN GLN 116 - QG2 THR 23 25.52 +/- 0.59 0.000% * 6.7605% (0.41 0.02 0.02) = 0.000% HN THR 118 - QG2 THR 23 25.10 +/- 0.48 0.000% * 4.5823% (0.28 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.01 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2540 (8.89, 1.26, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.663, support = 3.77, residual support = 24.1: HN LEU 40 - QG2 THR 39 2.16 +/- 0.19 100.000% * 99.4549% (0.66 3.77 24.06) = 100.000% kept HN LEU 40 - QG2 THR 23 19.59 +/- 0.44 0.000% * 0.2960% (0.37 0.02 0.02) = 0.000% HN LEU 40 - QB ALA 91 22.35 +/- 1.06 0.000% * 0.2491% (0.31 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 2541 (7.74, 1.25, 21.56 ppm): 24 chemical-shift based assignments, quality = 0.59, support = 3.62, residual support = 15.8: O HN ALA 91 - QB ALA 91 2.57 +/- 0.17 87.326% * 59.5943% (0.61 3.62 14.17) = 92.765% kept HN THR 39 - QG2 THR 39 3.67 +/- 0.04 10.933% * 37.1112% (0.38 3.61 36.97) = 7.233% kept HN TRP 27 - QG2 THR 23 5.30 +/- 0.33 1.401% * 0.0527% (0.10 0.02 2.38) = 0.001% HD1 TRP 87 - QB ALA 91 8.88 +/- 0.81 0.056% * 0.4153% (0.76 0.02 0.02) = 0.000% HN GLU- 36 - QG2 THR 39 7.04 +/- 0.09 0.219% * 0.0963% (0.18 0.02 0.02) = 0.000% HE3 TRP 87 - QB ALA 91 11.86 +/- 1.57 0.011% * 0.1355% (0.25 0.02 0.02) = 0.000% HN LYS+ 102 - QG2 THR 39 10.34 +/- 1.08 0.027% * 0.0571% (0.11 0.02 0.02) = 0.000% HN TRP 27 - QG2 THR 39 13.90 +/- 0.35 0.004% * 0.2369% (0.44 0.02 0.02) = 0.000% HN TRP 27 - QB ALA 91 16.07 +/- 0.44 0.002% * 0.5016% (0.92 0.02 0.02) = 0.000% HN ALA 61 - QB ALA 91 15.11 +/- 0.44 0.002% * 0.2859% (0.53 0.02 0.02) = 0.000% HN ALA 61 - QG2 THR 39 13.60 +/- 0.75 0.004% * 0.1350% (0.25 0.02 0.02) = 0.000% HD1 TRP 87 - QG2 THR 23 13.00 +/- 0.79 0.005% * 0.0437% (0.08 0.02 0.02) = 0.000% HD1 TRP 87 - QG2 THR 39 17.07 +/- 0.38 0.001% * 0.1961% (0.36 0.02 0.02) = 0.000% HE3 TRP 87 - QG2 THR 39 16.54 +/- 0.59 0.001% * 0.0640% (0.12 0.02 0.02) = 0.000% HN THR 39 - QB ALA 91 23.92 +/- 0.94 0.000% * 0.4351% (0.80 0.02 0.02) = 0.000% HN ALA 91 - QG2 THR 23 16.38 +/- 0.88 0.001% * 0.0346% (0.06 0.02 0.02) = 0.000% HN ALA 91 - QG2 THR 39 22.04 +/- 0.98 0.000% * 0.1556% (0.29 0.02 0.02) = 0.000% HN LYS+ 102 - QB ALA 91 21.32 +/- 1.85 0.000% * 0.1210% (0.22 0.02 0.02) = 0.000% HN GLU- 36 - QG2 THR 23 16.18 +/- 0.42 0.002% * 0.0214% (0.04 0.02 0.02) = 0.000% HN THR 39 - QG2 THR 23 18.53 +/- 0.40 0.001% * 0.0457% (0.08 0.02 0.02) = 0.000% HN GLU- 36 - QB ALA 91 23.77 +/- 0.73 0.000% * 0.2039% (0.38 0.02 0.02) = 0.000% HE3 TRP 87 - QG2 THR 23 16.05 +/- 0.74 0.002% * 0.0142% (0.03 0.02 0.02) = 0.000% HN ALA 61 - QG2 THR 23 18.71 +/- 0.64 0.001% * 0.0301% (0.06 0.02 0.02) = 0.000% HN LYS+ 102 - QG2 THR 23 21.53 +/- 1.20 0.000% * 0.0127% (0.02 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 2542 (8.47, 1.25, 21.56 ppm): 15 chemical-shift based assignments, quality = 0.867, support = 3.65, residual support = 14.6: HN MET 92 - QB ALA 91 3.13 +/- 0.76 98.165% * 97.0637% (0.87 3.65 14.58) = 99.990% kept HN THR 46 - QB ALA 91 7.39 +/- 0.71 1.495% * 0.6017% (0.98 0.02 0.02) = 0.009% HN LYS+ 74 - QG2 THR 39 11.35 +/- 0.42 0.075% * 0.2515% (0.41 0.02 0.02) = 0.000% HN LYS+ 74 - QB ALA 91 13.63 +/- 0.46 0.029% * 0.5325% (0.87 0.02 0.02) = 0.000% HN LYS+ 74 - QG2 THR 23 10.36 +/- 0.40 0.140% * 0.0560% (0.09 0.02 0.02) = 0.000% HN LYS+ 112 - QB ALA 91 13.85 +/- 1.05 0.017% * 0.2094% (0.34 0.02 0.02) = 0.000% HN THR 46 - QG2 THR 23 12.40 +/- 0.57 0.043% * 0.0633% (0.10 0.02 0.02) = 0.000% HN THR 46 - QG2 THR 39 16.52 +/- 0.40 0.008% * 0.2841% (0.46 0.02 0.02) = 0.000% HN MET 11 - QG2 THR 39 16.33 +/- 2.21 0.009% * 0.1525% (0.25 0.02 0.02) = 0.000% HN MET 92 - QG2 THR 39 20.81 +/- 0.82 0.002% * 0.2515% (0.41 0.02 0.02) = 0.000% HN MET 92 - QG2 THR 23 16.80 +/- 1.45 0.010% * 0.0560% (0.09 0.02 0.02) = 0.000% HN LYS+ 112 - QG2 THR 39 20.68 +/- 0.45 0.002% * 0.0989% (0.16 0.02 0.02) = 0.000% HN MET 11 - QG2 THR 23 22.85 +/- 3.48 0.003% * 0.0340% (0.06 0.02 0.02) = 0.000% HN MET 11 - QB ALA 91 31.79 +/- 3.46 0.000% * 0.3230% (0.53 0.02 0.02) = 0.000% HN LYS+ 112 - QG2 THR 23 25.48 +/- 0.56 0.001% * 0.0220% (0.04 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.36 A, kept. Peak 2543 (4.39, 0.98, 24.07 ppm): 9 chemical-shift based assignments, quality = 0.684, support = 5.12, residual support = 64.9: HA LEU 40 - QD2 LEU 40 2.43 +/- 0.40 54.865% * 54.4213% (0.61 6.05 99.34) = 59.998% kept HA LYS+ 99 - QD2 LEU 40 2.53 +/- 0.39 45.017% * 44.2205% (0.80 3.72 13.15) = 40.001% kept HA LEU 123 - QD2 LEU 40 7.50 +/- 0.49 0.068% * 0.2940% (0.99 0.02 0.02) = 0.000% HA ASN 35 - QD2 LEU 40 8.07 +/- 0.47 0.043% * 0.2738% (0.92 0.02 0.02) = 0.000% HA GLU- 15 - QD2 LEU 40 12.92 +/- 1.24 0.004% * 0.1219% (0.41 0.02 0.02) = 0.000% HA ILE 56 - QD2 LEU 40 15.17 +/- 0.91 0.001% * 0.2806% (0.95 0.02 0.02) = 0.000% HA PRO 58 - QD2 LEU 40 15.03 +/- 0.48 0.001% * 0.1330% (0.45 0.02 0.02) = 0.000% HA ASP- 113 - QD2 LEU 40 16.03 +/- 0.28 0.001% * 0.1330% (0.45 0.02 0.02) = 0.000% HA SER 13 - QD2 LEU 40 17.84 +/- 1.20 0.000% * 0.1219% (0.41 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 2544 (4.40, 0.91, 26.66 ppm): 11 chemical-shift based assignments, quality = 0.982, support = 4.39, residual support = 98.2: HA LEU 40 - QD1 LEU 40 3.54 +/- 0.51 78.498% * 92.5478% (0.99 4.44 99.34) = 98.680% kept HA LYS+ 99 - QD1 LEU 40 4.54 +/- 0.53 18.391% * 5.2420% (0.31 0.81 13.15) = 1.309% kept HA LEU 123 - QD1 LEU 40 7.06 +/- 0.77 2.320% * 0.2553% (0.61 0.02 0.02) = 0.008% HA ASN 35 - QD1 LEU 40 8.98 +/- 0.70 0.303% * 0.1887% (0.45 0.02 0.02) = 0.001% HA GLU- 15 - QD1 LEU 40 11.11 +/- 1.11 0.119% * 0.3775% (0.90 0.02 0.02) = 0.001% HA GLN 17 - QD1 LEU 40 10.73 +/- 0.79 0.151% * 0.1299% (0.31 0.02 0.02) = 0.000% HA PRO 58 - QD1 LEU 40 13.10 +/- 0.61 0.042% * 0.3885% (0.92 0.02 0.02) = 0.000% HA SER 37 - QD1 LEU 40 10.81 +/- 0.33 0.113% * 0.1299% (0.31 0.02 0.02) = 0.000% HA ILE 56 - QD1 LEU 40 13.60 +/- 0.86 0.034% * 0.2049% (0.49 0.02 0.02) = 0.000% HA SER 13 - QD1 LEU 40 16.24 +/- 1.11 0.011% * 0.3775% (0.90 0.02 0.02) = 0.000% HA THR 46 - QD1 LEU 40 14.57 +/- 0.38 0.019% * 0.1580% (0.38 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.09 A, kept. Peak 2545 (2.77, 0.91, 26.66 ppm): 5 chemical-shift based assignments, quality = 0.683, support = 0.747, residual support = 4.98: T HB3 HIS 122 - QD1 LEU 40 3.78 +/- 0.60 73.268% * 96.1891% (0.69 10.00 0.75 5.04) = 98.754% kept QE LYS+ 121 - QD1 LEU 40 6.52 +/- 2.82 26.508% * 3.3530% (0.34 1.00 0.53 0.02) = 1.245% kept QE LYS+ 74 - QD1 LEU 40 10.40 +/- 0.73 0.205% * 0.0654% (0.18 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - QD1 LEU 40 20.40 +/- 0.64 0.004% * 0.3349% (0.90 1.00 0.02 0.02) = 0.000% QB CYS 50 - QD1 LEU 40 16.07 +/- 0.65 0.015% * 0.0576% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.13 A, kept. Peak 2546 (7.18, 0.91, 26.66 ppm): 4 chemical-shift based assignments, quality = 0.876, support = 0.0199, residual support = 0.0199: QD PHE 59 - QD1 LEU 40 8.26 +/- 0.61 73.329% * 23.0961% (0.84 0.02 0.02) = 70.129% kept HE21 GLN 30 - QD1 LEU 40 10.35 +/- 1.05 22.967% * 27.6510% (1.00 0.02 0.02) = 26.297% kept HD1 TRP 27 - QD1 LEU 40 13.99 +/- 1.03 3.459% * 23.0961% (0.84 0.02 0.02) = 3.309% kept HH2 TRP 49 - QD1 LEU 40 21.58 +/- 0.84 0.245% * 26.1568% (0.95 0.02 0.02) = 0.266% Distance limit 3.67 A violated in 20 structures by 4.15 A, eliminated. Peak unassigned. Peak 2547 (7.18, 0.98, 24.07 ppm): 4 chemical-shift based assignments, quality = 0.877, support = 0.0199, residual support = 0.0199: QD PHE 59 - QD2 LEU 40 9.62 +/- 0.46 69.861% * 23.0961% (0.84 0.02 0.02) = 66.664% kept HE21 GLN 30 - QD2 LEU 40 11.68 +/- 1.03 24.030% * 27.6510% (1.00 0.02 0.02) = 27.453% kept HD1 TRP 27 - QD2 LEU 40 14.65 +/- 0.42 5.687% * 23.0961% (0.84 0.02 0.02) = 5.426% kept HH2 TRP 49 - QD2 LEU 40 22.69 +/- 0.94 0.422% * 26.1568% (0.95 0.02 0.02) = 0.456% Distance limit 3.49 A violated in 20 structures by 5.56 A, eliminated. Peak unassigned. Peak 2548 (9.01, 0.98, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 3.65, residual support = 13.9: HN VAL 41 - QD2 LEU 40 2.80 +/- 0.53 100.000% *100.0000% (0.73 3.65 13.91) = 100.000% kept Distance limit 3.02 A violated in 0 structures by 0.12 A, kept. Peak 2549 (9.69, 0.98, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 4.44, residual support = 9.19: HN LEU 98 - QD2 LEU 40 3.23 +/- 0.37 100.000% *100.0000% (0.97 4.44 9.19) = 100.000% kept Distance limit 3.45 A violated in 0 structures by 0.06 A, kept. Peak 2550 (8.88, 1.48, 42.31 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 4.97, residual support = 99.3: O HN LEU 40 - HB3 LEU 40 2.62 +/- 0.18 99.584% * 99.8725% (0.98 4.97 99.34) = 100.000% kept HN GLY 101 - HB3 LEU 40 8.37 +/- 1.36 0.414% * 0.0719% (0.18 0.02 0.02) = 0.000% HN LEU 40 - HB3 LEU 115 17.48 +/- 0.65 0.001% * 0.0472% (0.12 0.02 0.02) = 0.000% HN GLY 101 - HB3 LEU 115 19.65 +/- 0.81 0.001% * 0.0084% (0.02 0.02 0.02) = 0.000% Distance limit 3.34 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 = 5.05, residual support = 99.3: O HN LEU 40 - HB2 LEU 40 2.28 +/- 0.10 99.946% * 99.9635% (0.76 5.05 99.34) = 100.000% kept HN LEU 40 - HB2 LEU 67 8.82 +/- 1.43 0.054% * 0.0365% (0.07 0.02 0.02) = 0.000% Distance limit 3.21 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 = 33.6: QG2 VAL 70 - HB2 LEU 40 2.92 +/- 0.58 79.831% * 99.9538% (0.80 3.99 33.62) = 99.988% kept QG2 VAL 70 - HB2 LEU 67 4.58 +/- 1.64 20.169% * 0.0462% (0.07 0.02 0.35) = 0.012% Distance limit 3.43 A violated in 0 structures by 0.03 A, kept. Peak 2553 (0.18, 1.48, 42.31 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 3.99, residual support = 33.6: T QG2 VAL 70 - HB3 LEU 40 2.67 +/- 0.90 99.918% * 99.8828% (0.98 10.00 3.99 33.62) = 100.000% kept T QG2 VAL 70 - HB3 LEU 115 10.49 +/- 0.66 0.082% * 0.1172% (0.12 10.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 1 structures by 0.08 A, kept. Peak 2554 (4.37, 1.46, 26.98 ppm): 21 chemical-shift based assignments, quality = 0.201, support = 4.43, residual support = 95.6: O T HA LEU 40 - HG LEU 40 3.22 +/- 0.45 68.853% * 67.4258% (0.18 10.00 4.58 99.34) = 95.872% kept HA LYS+ 99 - HG LEU 40 4.55 +/- 0.79 10.046% * 12.5990% (0.98 1.00 0.67 13.15) = 2.614% kept HA ASP- 113 - HG LEU 115 5.64 +/- 1.00 5.943% * 12.0047% (0.53 1.00 1.17 0.02) = 1.473% kept HA PHE 59 - HG LEU 115 5.05 +/- 1.03 10.592% * 0.0760% (0.20 1.00 0.02 24.42) = 0.017% HA ILE 56 - HG LEU 115 5.56 +/- 0.69 3.731% * 0.1934% (0.50 1.00 0.02 0.02) = 0.015% T HA ASN 35 - HG LEU 40 9.96 +/- 0.80 0.081% * 3.4528% (0.90 10.00 0.02 0.02) = 0.006% HA LEU 123 - HG LEU 40 8.95 +/- 1.49 0.498% * 0.2942% (0.76 1.00 0.02 0.02) = 0.003% HA LYS+ 99 - HG LEU 73 11.41 +/- 0.46 0.042% * 0.0704% (0.18 1.00 0.02 0.02) = 0.000% HA PHE 59 - HG LEU 40 13.31 +/- 0.85 0.019% * 0.1313% (0.34 1.00 0.02 0.02) = 0.000% HA ASN 35 - HG LEU 73 11.62 +/- 0.43 0.038% * 0.0644% (0.17 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG LEU 115 13.57 +/- 1.15 0.014% * 0.1703% (0.44 1.00 0.02 0.02) = 0.000% HA LEU 40 - HG LEU 73 9.72 +/- 0.45 0.113% * 0.0126% (0.03 1.00 0.02 0.02) = 0.000% HA ILE 56 - HG LEU 40 17.41 +/- 0.97 0.003% * 0.3340% (0.87 1.00 0.02 0.02) = 0.000% T HA LEU 40 - HG LEU 115 18.46 +/- 1.03 0.002% * 0.3904% (0.10 10.00 0.02 0.02) = 0.000% T HA ASN 35 - HG LEU 115 24.74 +/- 1.09 0.000% * 1.9991% (0.52 10.00 0.02 0.02) = 0.000% HA ASP- 113 - HG LEU 40 19.18 +/- 0.68 0.002% * 0.3554% (0.92 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HG LEU 115 18.93 +/- 0.82 0.002% * 0.2185% (0.57 1.00 0.02 0.02) = 0.000% HA ILE 56 - HG LEU 73 16.37 +/- 1.05 0.005% * 0.0623% (0.16 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG LEU 73 16.33 +/- 0.72 0.005% * 0.0549% (0.14 1.00 0.02 0.02) = 0.000% HA PHE 59 - HG LEU 73 14.23 +/- 0.87 0.011% * 0.0245% (0.06 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HG LEU 73 22.41 +/- 0.59 0.001% * 0.0663% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 3.95 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 = 4.42, residual support = 33.6: T QG2 VAL 70 - HG LEU 40 2.64 +/- 0.60 98.994% * 99.2404% (0.98 10.00 4.42 33.62) = 99.998% kept T QG2 VAL 70 - HG LEU 73 6.36 +/- 0.23 0.978% * 0.1850% (0.18 10.00 0.02 0.02) = 0.002% T QG2 VAL 70 - HG LEU 115 11.85 +/- 1.08 0.028% * 0.5746% (0.57 10.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.05 A, kept. Peak 2557 (0.17, 0.91, 26.66 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 3.47, residual support = 33.6: QG2 VAL 70 - QD1 LEU 40 1.66 +/- 0.14 100.000% *100.0000% (0.80 3.47 33.62) = 100.000% kept Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 2558 (0.20, 0.98, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 4.48, residual support = 33.6: QG2 VAL 70 - QD2 LEU 40 3.42 +/- 0.35 100.000% *100.0000% (0.53 4.48 33.62) = 100.000% kept Distance limit 3.11 A violated in 0 structures by 0.38 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 10.65 +/- 0.62 100.000% *100.0000% (0.15 0.02 0.02) = 100.000% kept Distance limit 2.52 A violated in 20 structures by 8.13 A, eliminated. Peak unassigned. Peak 2560 (1.47, 0.98, 24.07 ppm): 9 chemical-shift based assignments, quality = 0.679, support = 3.8, residual support = 99.3: O T HG LEU 40 - QD2 LEU 40 2.10 +/- 0.01 72.456% * 70.3381% (0.65 10.00 3.52 99.34) = 87.004% kept O HB3 LEU 40 - QD2 LEU 40 2.67 +/- 0.54 27.416% * 27.7674% (0.90 1.00 5.70 99.34) = 12.996% kept HG LEU 67 - QD2 LEU 40 8.21 +/- 2.29 0.063% * 0.0831% (0.76 1.00 0.02 0.02) = 0.000% T HG LEU 73 - QD2 LEU 40 8.93 +/- 0.75 0.015% * 0.2152% (0.20 10.00 0.02 0.02) = 0.000% QB ALA 120 - QD2 LEU 40 8.99 +/- 0.25 0.012% * 0.1085% (1.00 1.00 0.02 0.02) = 0.000% T HG LEU 115 - QD2 LEU 40 13.32 +/- 0.71 0.001% * 1.0849% (1.00 10.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD2 LEU 40 8.11 +/- 1.11 0.035% * 0.0302% (0.28 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - QD2 LEU 40 13.60 +/- 0.84 0.001% * 0.3023% (0.28 10.00 0.02 0.02) = 0.000% HB3 LEU 115 - QD2 LEU 40 11.96 +/- 0.48 0.002% * 0.0703% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.50 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 = 0.251, support = 2.26, residual support = 13.1: T HB2 LYS+ 99 - QD2 LEU 40 2.88 +/- 0.74 45.952% * 55.6232% (0.28 10.00 2.53 13.15) = 51.774% kept T HB3 LYS+ 99 - QD2 LEU 40 2.78 +/- 0.74 54.003% * 44.0878% (0.22 10.00 1.98 13.15) = 48.226% kept HB VAL 43 - QD2 LEU 40 8.73 +/- 0.68 0.040% * 0.0751% (0.38 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - QD2 LEU 40 12.25 +/- 0.65 0.004% * 0.0309% (0.15 1.00 0.02 0.02) = 0.000% HB ILE 89 - QD2 LEU 40 16.70 +/- 0.67 0.001% * 0.1213% (0.61 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QD2 LEU 40 20.42 +/- 0.80 0.000% * 0.0617% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 2562 (3.47, 0.98, 24.07 ppm): 4 chemical-shift based assignments, quality = 0.309, support = 1.78, residual support = 5.04: HB2 HIS 122 - QD2 LEU 40 3.87 +/- 0.15 99.234% * 95.5847% (0.31 1.78 5.04) = 99.995% kept HA LEU 63 - QD2 LEU 40 8.89 +/- 0.44 0.731% * 0.6101% (0.18 0.02 0.02) = 0.005% HA LYS+ 112 - QD2 LEU 40 15.13 +/- 0.44 0.029% * 1.9723% (0.57 0.02 0.02) = 0.001% HB2 HIS 22 - QD2 LEU 40 19.92 +/- 0.62 0.006% * 1.8329% (0.53 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 2 structures by 0.43 A, kept. Peak 2563 (3.02, 0.98, 24.07 ppm): 3 chemical-shift based assignments, quality = 0.687, support = 3.64, residual support = 13.1: QE LYS+ 99 - QD2 LEU 40 2.30 +/- 0.62 99.853% * 98.4851% (0.69 3.64 13.15) = 99.999% kept QE LYS+ 102 - QD2 LEU 40 8.73 +/- 0.65 0.105% * 0.7877% (1.00 0.02 0.02) = 0.001% QE LYS+ 38 - QD2 LEU 40 9.77 +/- 0.73 0.042% * 0.7272% (0.92 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 2564 (2.37, 0.98, 24.07 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 0.75, residual support = 0.745: T HB3 PHE 97 - QD2 LEU 40 3.67 +/- 0.45 96.018% * 98.9573% (0.84 10.00 0.75 0.75) = 99.987% kept HB2 GLU- 100 - QD2 LEU 40 6.67 +/- 0.41 3.784% * 0.3131% (0.99 1.00 0.02 0.02) = 0.012% QG GLN 32 - QD2 LEU 40 11.29 +/- 0.50 0.137% * 0.1078% (0.34 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - QD2 LEU 40 14.42 +/- 0.20 0.030% * 0.2989% (0.95 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - QD2 LEU 40 15.09 +/- 0.46 0.023% * 0.1186% (0.38 1.00 0.02 0.02) = 0.000% QG GLU- 79 - QD2 LEU 40 18.12 +/- 0.59 0.007% * 0.2044% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.02 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 2565 (1.95, 0.91, 26.66 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 4.44, residual support = 99.3: O T HB2 LEU 40 - QD1 LEU 40 2.60 +/- 0.54 97.971% * 99.2435% (0.84 10.00 4.44 99.34) = 99.991% kept T HB2 LEU 67 - QD1 LEU 40 6.21 +/- 2.02 1.738% * 0.4885% (0.41 10.00 0.02 0.02) = 0.009% HB3 MET 96 - QD1 LEU 40 8.32 +/- 0.69 0.235% * 0.0533% (0.45 1.00 0.02 0.02) = 0.000% HB VAL 18 - QD1 LEU 40 10.15 +/- 1.45 0.047% * 0.0816% (0.69 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - QD1 LEU 40 14.45 +/- 1.35 0.008% * 0.0235% (0.20 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - QD1 LEU 40 19.34 +/- 0.71 0.001% * 0.1097% (0.92 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.11 A, kept. Peak 2566 (1.96, 0.98, 24.07 ppm): 6 chemical-shift based assignments, quality = 0.341, support = 5.44, residual support = 99.3: O HB2 LEU 40 - QD2 LEU 40 2.70 +/- 0.42 99.525% * 88.6555% (0.34 1.00 5.44 99.34) = 99.958% kept T HB2 LEU 67 - QD2 LEU 40 8.10 +/- 1.90 0.430% * 8.5655% (0.90 10.00 0.02 0.02) = 0.042% HB VAL 18 - QD2 LEU 40 12.28 +/- 1.65 0.028% * 0.9551% (1.00 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - QD2 LEU 40 12.79 +/- 0.65 0.013% * 0.5025% (0.53 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - QD2 LEU 40 16.77 +/- 0.50 0.003% * 0.4649% (0.49 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - QD2 LEU 40 21.05 +/- 0.78 0.001% * 0.8565% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.14 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 = 0.832, support = 3.71, residual support = 99.3: O T HB3 LEU 40 - QD1 LEU 40 2.47 +/- 0.27 29.411% * 85.7911% (0.90 10.00 3.58 99.34) = 74.080% kept O HG LEU 40 - QD1 LEU 40 2.10 +/- 0.01 70.063% * 12.5959% (0.65 1.00 4.07 99.34) = 25.910% kept T HG LEU 67 - QD1 LEU 40 6.65 +/- 2.17 0.452% * 0.7311% (0.76 10.00 0.02 0.02) = 0.010% T HB3 LEU 115 - QD1 LEU 40 10.70 +/- 0.59 0.004% * 0.6188% (0.65 10.00 0.02 0.02) = 0.000% QB ALA 120 - QD1 LEU 40 8.68 +/- 0.58 0.015% * 0.0954% (1.00 1.00 0.02 0.02) = 0.000% HG LEU 73 - QD1 LEU 40 7.43 +/- 0.72 0.041% * 0.0189% (0.20 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD1 LEU 40 10.02 +/- 1.25 0.008% * 0.0266% (0.28 1.00 0.02 0.02) = 0.000% HG LEU 115 - QD1 LEU 40 12.10 +/- 1.00 0.002% * 0.0954% (1.00 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD1 LEU 40 11.69 +/- 0.57 0.002% * 0.0266% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.56 A violated in 0 structures by 0.00 A, kept. Peak 2568 (0.91, 1.94, 42.31 ppm): 6 chemical-shift based assignments, quality = 0.99, support = 4.4, residual support = 98.4: O T QD1 LEU 40 - HB2 LEU 40 2.60 +/- 0.54 63.528% * 98.0054% (1.00 10.00 4.44 99.34) = 99.012% kept O QD2 LEU 67 - HB2 LEU 67 2.95 +/- 0.40 34.899% * 1.7762% (0.08 1.00 4.38 59.74) = 0.986% T QD1 LEU 40 - HB2 LEU 67 6.21 +/- 2.02 1.074% * 0.0903% (0.09 10.00 0.02 0.02) = 0.002% QD2 LEU 67 - HB2 LEU 40 7.12 +/- 1.56 0.497% * 0.0879% (0.90 1.00 0.02 0.02) = 0.001% QG1 VAL 108 - HB2 LEU 40 17.03 +/- 0.44 0.001% * 0.0368% (0.38 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HB2 LEU 67 17.48 +/- 1.44 0.001% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.15 A, kept. Peak 2569 (0.91, 1.48, 42.31 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.58, residual support = 99.3: O T QD1 LEU 40 - HB3 LEU 40 2.47 +/- 0.27 99.482% * 99.7412% (1.00 10.00 3.58 99.34) = 100.000% kept QD2 LEU 67 - HB3 LEU 40 7.16 +/- 1.41 0.432% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% T QD1 LEU 40 - HB3 LEU 115 10.70 +/- 0.59 0.019% * 0.1170% (0.12 10.00 0.02 0.02) = 0.000% QG1 VAL 108 - HB3 LEU 115 8.91 +/- 0.51 0.055% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% QD2 LEU 67 - HB3 LEU 115 12.40 +/- 1.77 0.011% * 0.0105% (0.11 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HB3 LEU 40 16.66 +/- 0.33 0.001% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.01 A, kept. Peak 2570 (0.99, 1.46, 26.98 ppm): 21 chemical-shift based assignments, quality = 0.866, support = 3.51, residual support = 99.1: O T QD2 LEU 40 - HG LEU 40 2.10 +/- 0.01 81.919% * 95.2351% (0.87 10.00 3.52 99.34) = 99.788% kept QD1 ILE 119 - HG LEU 115 3.56 +/- 1.03 16.397% * 0.9876% (0.10 1.00 1.77 8.36) = 0.207% T QD1 LEU 67 - HG LEU 40 6.60 +/- 1.97 0.393% * 0.9170% (0.84 10.00 0.02 0.02) = 0.005% QD2 LEU 71 - HG LEU 73 4.57 +/- 0.68 1.140% * 0.0036% (0.03 1.00 0.02 0.02) = 0.000% T QD2 LEU 40 - HG LEU 73 8.93 +/- 0.75 0.018% * 0.1776% (0.16 10.00 0.02 0.02) = 0.000% T QD1 LEU 67 - HG LEU 73 9.22 +/- 1.12 0.017% * 0.1710% (0.16 10.00 0.02 0.02) = 0.000% T QD1 LEU 67 - HG LEU 115 11.68 +/- 2.41 0.005% * 0.5309% (0.48 10.00 0.02 0.02) = 0.000% QG2 ILE 103 - HG LEU 40 8.66 +/- 0.70 0.018% * 0.0797% (0.73 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HG LEU 40 7.52 +/- 0.55 0.045% * 0.0192% (0.18 1.00 0.02 0.12) = 0.000% T QD2 LEU 40 - HG LEU 115 13.32 +/- 0.71 0.001% * 0.5514% (0.50 10.00 0.02 0.02) = 0.000% HB VAL 75 - HG LEU 73 8.28 +/- 0.28 0.023% * 0.0178% (0.16 1.00 0.02 0.10) = 0.000% T HG3 LYS+ 74 - HG LEU 115 15.41 +/- 1.67 0.001% * 0.3855% (0.35 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 74 - HG LEU 40 16.53 +/- 1.00 0.000% * 0.6659% (0.61 10.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG LEU 73 9.40 +/- 0.37 0.010% * 0.0124% (0.11 1.00 0.02 40.21) = 0.000% QD1 ILE 119 - HG LEU 40 11.02 +/- 0.84 0.005% * 0.0192% (0.18 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HG LEU 115 13.21 +/- 0.60 0.001% * 0.0462% (0.42 1.00 0.02 0.02) = 0.000% HB VAL 75 - HG LEU 40 15.30 +/- 0.85 0.001% * 0.0952% (0.87 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HG LEU 73 12.12 +/- 0.65 0.002% * 0.0149% (0.14 1.00 0.02 0.02) = 0.000% HB VAL 75 - HG LEU 115 16.89 +/- 1.25 0.000% * 0.0551% (0.50 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - HG LEU 73 13.12 +/- 0.70 0.002% * 0.0036% (0.03 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HG LEU 115 16.76 +/- 1.21 0.000% * 0.0111% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 2.56 A violated in 0 structures by 0.00 A, kept. Peak 2571 (0.56, 0.76, 22.78 ppm): 18 chemical-shift based assignments, quality = 0.866, support = 3.77, residual support = 70.1: O T QG2 VAL 41 - QG1 VAL 41 2.05 +/- 0.03 92.972% * 95.5169% (0.87 10.00 3.78 70.19) = 99.856% kept QD2 LEU 98 - QG1 VAL 41 3.30 +/- 0.30 6.281% * 2.0141% (0.69 1.00 0.53 30.66) = 0.142% T QD1 LEU 73 - QG1 VAL 41 6.07 +/- 0.50 0.161% * 0.3399% (0.31 10.00 0.02 0.02) = 0.001% T QD1 LEU 63 - QG2 VAL 18 5.82 +/- 0.42 0.203% * 0.2597% (0.24 10.00 0.02 0.02) = 0.001% T QD1 LEU 73 - QG2 VAL 18 7.25 +/- 0.38 0.051% * 0.2597% (0.24 10.00 0.02 0.02) = 0.000% T QG2 VAL 41 - QG2 VAL 18 9.73 +/- 0.32 0.009% * 0.7300% (0.66 10.00 0.02 0.02) = 0.000% QD2 LEU 63 - QG2 VAL 18 6.82 +/- 0.38 0.074% * 0.0755% (0.69 1.00 0.02 0.02) = 0.000% T QD2 LEU 98 - QD2 LEU 104 6.20 +/- 0.39 0.134% * 0.0406% (0.04 10.00 0.02 6.74) = 0.000% T QD1 LEU 63 - QG1 VAL 41 8.88 +/- 0.48 0.015% * 0.3399% (0.31 10.00 0.02 0.02) = 0.000% T QG2 VAL 41 - QD2 LEU 104 7.57 +/- 0.42 0.040% * 0.0513% (0.05 10.00 0.02 0.02) = 0.000% QD2 LEU 63 - QG1 VAL 41 8.99 +/- 0.73 0.015% * 0.0988% (0.90 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - QG2 VAL 18 10.58 +/- 1.28 0.007% * 0.0578% (0.52 1.00 0.02 0.02) = 0.000% T QD1 LEU 63 - QD2 LEU 104 9.23 +/- 0.51 0.012% * 0.0183% (0.02 10.00 0.02 0.02) = 0.000% QD2 LEU 98 - QG2 VAL 18 11.24 +/- 0.40 0.004% * 0.0578% (0.52 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - QG1 VAL 41 12.10 +/- 0.77 0.002% * 0.0756% (0.69 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - QD2 LEU 104 8.87 +/- 0.49 0.015% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% T QD1 LEU 73 - QD2 LEU 104 11.31 +/- 0.60 0.004% * 0.0183% (0.02 10.00 0.02 0.02) = 0.000% T QD1 LEU 80 - QD2 LEU 104 16.37 +/- 0.84 0.000% * 0.0406% (0.04 10.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2572 (1.30, 0.55, 21.65 ppm): 6 chemical-shift based assignments, quality = 0.175, support = 2.43, residual support = 11.3: QB ALA 34 - QG2 VAL 41 2.08 +/- 0.48 99.864% * 89.5696% (0.18 2.43 11.32) = 99.998% kept HG2 LYS+ 99 - QG2 VAL 41 7.74 +/- 0.51 0.087% * 0.8334% (0.20 0.02 0.02) = 0.001% QG2 THR 77 - QG2 VAL 41 11.44 +/- 0.25 0.009% * 3.9837% (0.95 0.02 0.02) = 0.000% HG2 LYS+ 38 - QG2 VAL 41 8.77 +/- 0.48 0.031% * 1.1709% (0.28 0.02 0.02) = 0.000% QB ALA 88 - QG2 VAL 41 13.31 +/- 0.56 0.004% * 2.5543% (0.61 0.02 0.02) = 0.000% QG2 THR 23 - QG2 VAL 41 12.35 +/- 0.34 0.005% * 1.8881% (0.45 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 2573 (1.42, 0.55, 21.65 ppm): 13 chemical-shift based assignments, quality = 0.341, support = 2.89, residual support = 30.7: T QB LEU 98 - QG2 VAL 41 3.31 +/- 0.20 89.283% * 95.8151% (0.34 10.00 2.89 30.66) = 99.987% kept HG LEU 73 - QG2 VAL 41 4.97 +/- 0.48 9.952% * 0.0867% (0.31 1.00 0.02 0.02) = 0.010% T HB2 LEU 80 - QG2 VAL 41 11.82 +/- 0.28 0.045% * 2.2492% (0.80 10.00 0.02 0.02) = 0.001% HG12 ILE 19 - QG2 VAL 41 9.91 +/- 0.76 0.153% * 0.2803% (1.00 1.00 0.02 0.02) = 0.001% HB3 LEU 67 - QG2 VAL 41 10.77 +/- 1.37 0.106% * 0.1929% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 80 - QG2 VAL 41 11.08 +/- 0.83 0.073% * 0.2711% (0.97 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QG2 VAL 41 9.38 +/- 0.68 0.198% * 0.0625% (0.22 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QG2 VAL 41 11.09 +/- 0.34 0.066% * 0.1704% (0.61 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QG2 VAL 41 12.79 +/- 2.14 0.047% * 0.1817% (0.65 1.00 0.02 0.02) = 0.000% QB ALA 61 - QG2 VAL 41 12.63 +/- 0.39 0.031% * 0.2346% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 110 - QG2 VAL 41 14.55 +/- 0.51 0.013% * 0.2753% (0.98 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - QG2 VAL 41 13.36 +/- 0.40 0.022% * 0.1367% (0.49 1.00 0.02 0.02) = 0.000% QB ALA 12 - QG2 VAL 41 15.55 +/- 1.42 0.011% * 0.0433% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 1 structures by 0.31 A, kept. Peak 2574 (8.98, 0.55, 21.65 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 0.02, residual support = 0.02: HN LYS+ 106 - QG2 VAL 41 11.35 +/- 0.52 100.000% *100.0000% (0.53 0.02 0.02) = 100.000% kept Distance limit 2.91 A violated in 20 structures by 8.45 A, eliminated. Peak unassigned. Peak 2575 (9.01, 1.84, 34.57 ppm): 1 chemical-shift based assignment, quality = 0.472, support = 3.98, residual support = 70.2: O HN VAL 41 - HB VAL 41 2.91 +/- 0.21 100.000% *100.0000% (0.47 3.98 70.19) = 100.000% kept Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 2577 (9.70, 0.76, 22.78 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 2.86, residual support = 30.7: HN LEU 98 - QG1 VAL 41 3.94 +/- 0.18 88.961% * 99.4321% (0.98 2.86 30.66) = 99.995% kept HN LEU 98 - QD2 LEU 104 5.65 +/- 0.25 10.909% * 0.0373% (0.05 0.02 6.74) = 0.005% HN LEU 98 - QG2 VAL 18 11.76 +/- 0.32 0.129% * 0.5306% (0.75 0.02 0.02) = 0.001% Distance limit 3.62 A violated in 1 structures by 0.33 A, kept. Peak 2578 (7.28, 1.84, 34.57 ppm): 4 chemical-shift based assignments, quality = 0.542, support = 0.02, residual support = 0.02: QD PHE 60 - HB VAL 41 11.96 +/- 0.91 41.652% * 34.1212% (0.66 0.02 0.02) = 61.778% kept QE PHE 59 - HB VAL 41 11.66 +/- 0.61 47.641% * 12.0603% (0.23 0.02 0.02) = 24.975% kept HN LYS+ 66 - HB VAL 41 15.53 +/- 0.32 8.525% * 29.5320% (0.57 0.02 0.02) = 10.943% kept HN LYS+ 81 - HB VAL 41 19.51 +/- 0.49 2.182% * 24.2865% (0.47 0.02 0.02) = 2.304% kept Distance limit 3.56 A violated in 20 structures by 6.70 A, eliminated. Peak unassigned. Peak 2579 (8.94, 4.88, 60.22 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 4.92, residual support = 19.6: O HN VAL 42 - HA VAL 41 2.19 +/- 0.01 99.882% * 99.2196% (0.98 4.92 19.62) = 100.000% kept HN LEU 73 - HA VAL 41 6.91 +/- 0.29 0.104% * 0.4036% (0.98 0.02 0.02) = 0.000% HN ILE 19 - HA VAL 41 9.88 +/- 0.39 0.012% * 0.2497% (0.61 0.02 0.02) = 0.000% HN LYS+ 106 - HA VAL 41 13.18 +/- 0.26 0.002% * 0.1271% (0.31 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 2580 (9.17, 4.44, 60.39 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 5.1, residual support = 40.9: O HN VAL 43 - HA VAL 42 2.21 +/- 0.02 100.000% * 99.9077% (0.90 5.10 40.92) = 100.000% kept HN VAL 43 - HA PHE 55 18.01 +/- 0.97 0.000% * 0.0923% (0.21 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 0 structures by 0.00 A, kept. Peak 2581 (0.28, 0.55, 21.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2582 (0.09, 0.55, 21.65 ppm): 3 chemical-shift based assignments, quality = 0.338, support = 0.0198, residual support = 0.0198: QD2 LEU 31 - QG2 VAL 41 2.56 +/- 0.66 99.637% * 16.0745% (0.34 0.02 0.02) = 99.100% kept QG2 VAL 83 - QG2 VAL 41 7.92 +/- 0.54 0.262% * 37.7342% (0.80 0.02 0.02) = 0.612% QD1 ILE 89 - QG2 VAL 41 9.91 +/- 0.74 0.101% * 46.1912% (0.98 0.02 0.02) = 0.288% Distance limit 2.89 A violated in 2 structures by 0.15 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 = 0.684, support = 0.0195, residual support = 14.3: T HB VAL 41 - HB VAL 42 6.10 +/- 0.21 9.013% * 26.8420% (0.84 10.00 0.02 19.62) = 65.533% kept HB2 LEU 71 - HB VAL 42 4.15 +/- 0.11 87.593% * 1.3538% (0.42 1.00 0.02 4.53) = 32.122% kept T QB LYS+ 102 - HB VAL 42 12.18 +/- 0.80 0.151% * 17.9927% (0.56 10.00 0.02 0.02) = 0.734% QB LYS+ 66 - HB VAL 42 9.33 +/- 0.25 0.689% * 2.7752% (0.87 1.00 0.02 0.02) = 0.518% HB3 PRO 52 - HB2 LYS+ 112 9.32 +/- 1.45 1.119% * 1.1905% (0.37 1.00 0.02 0.02) = 0.361% HG2 PRO 93 - HB2 LYS+ 112 9.88 +/- 0.54 0.503% * 1.7026% (0.53 1.00 0.02 0.02) = 0.232% HG12 ILE 103 - HB VAL 42 10.52 +/- 0.57 0.353% * 2.4126% (0.75 1.00 0.02 0.02) = 0.231% QB LYS+ 65 - HB VAL 42 10.96 +/- 0.21 0.264% * 1.4633% (0.46 1.00 0.02 0.02) = 0.105% HG LEU 123 - HB VAL 42 12.44 +/- 0.65 0.127% * 1.6870% (0.53 1.00 0.02 0.02) = 0.058% QB LYS+ 66 - HB2 LYS+ 112 14.44 +/- 0.76 0.053% * 1.9585% (0.61 1.00 0.02 0.02) = 0.028% HG2 PRO 93 - HB VAL 42 15.82 +/- 0.59 0.030% * 2.4126% (0.75 1.00 0.02 0.02) = 0.020% T HB VAL 41 - HB2 LYS+ 112 22.91 +/- 0.54 0.003% * 18.9430% (0.59 10.00 0.02 0.02) = 0.016% QB LYS+ 65 - HB2 LYS+ 112 14.53 +/- 0.67 0.051% * 1.0327% (0.32 1.00 0.02 0.02) = 0.014% T QB LYS+ 102 - HB2 LYS+ 112 22.70 +/- 0.58 0.003% * 12.6979% (0.40 10.00 0.02 0.02) = 0.011% HG LEU 123 - HB2 LYS+ 112 16.02 +/- 1.07 0.030% * 1.1905% (0.37 1.00 0.02 0.02) = 0.010% HB3 PRO 52 - HB VAL 42 19.04 +/- 1.10 0.010% * 1.6870% (0.53 1.00 0.02 0.02) = 0.005% HG12 ILE 103 - HB2 LYS+ 112 22.11 +/- 0.61 0.004% * 1.7026% (0.53 1.00 0.02 0.02) = 0.002% HB2 LEU 71 - HB2 LYS+ 112 22.83 +/- 0.65 0.003% * 0.9554% (0.30 1.00 0.02 0.02) = 0.001% Distance limit 3.18 A violated in 20 structures by 0.91 A, eliminated. Peak unassigned. Peak 2584 (8.96, 0.15, 20.83 ppm): 4 chemical-shift based assignments, quality = 0.641, support = 5.19, residual support = 82.4: HN VAL 42 - QG2 VAL 42 3.13 +/- 0.19 88.801% * 74.5555% (0.64 5.33 85.55) = 96.170% kept HN LEU 73 - QG2 VAL 42 5.21 +/- 0.95 10.498% * 25.1035% (0.64 1.79 2.31) = 3.828% kept HN LYS+ 106 - QG2 VAL 42 8.17 +/- 0.68 0.378% * 0.2799% (0.64 0.02 0.02) = 0.002% HN ILE 19 - QG2 VAL 42 8.05 +/- 0.91 0.324% * 0.0612% (0.14 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.03 A, kept. Peak 2585 (9.17, 0.15, 20.83 ppm): 1 chemical-shift based assignment, quality = 0.718, support = 5.14, residual support = 40.9: HN VAL 43 - QG2 VAL 42 3.81 +/- 0.26 100.000% *100.0000% (0.72 5.14 40.92) = 100.000% kept Distance limit 3.73 A violated in 0 structures by 0.15 A, kept. Peak 2586 (4.44, 0.37, 21.48 ppm): 14 chemical-shift based assignments, quality = 0.96, support = 3.98, residual support = 85.1: O T HA VAL 42 - QG1 VAL 42 2.51 +/- 0.17 89.953% * 91.5044% (0.97 10.00 4.00 85.55) = 99.429% kept HA THR 46 - QB ALA 47 3.74 +/- 0.05 8.664% * 5.4427% (0.44 1.00 2.62 12.67) = 0.570% HA GLN 90 - QB ALA 47 5.83 +/- 0.86 1.207% * 0.0297% (0.31 1.00 0.02 0.02) = 0.000% T HA GLN 17 - QG1 VAL 42 8.94 +/- 0.62 0.054% * 0.5550% (0.59 10.00 0.02 0.02) = 0.000% T HA PHE 55 - QB ALA 47 11.00 +/- 0.79 0.015% * 0.4474% (0.47 10.00 0.02 0.02) = 0.000% T HA PHE 55 - QG1 VAL 42 13.64 +/- 0.86 0.004% * 0.5181% (0.55 10.00 0.02 0.02) = 0.000% T HA VAL 42 - QB ALA 47 14.75 +/- 0.19 0.002% * 0.7902% (0.83 10.00 0.02 0.02) = 0.000% HA THR 46 - QG1 VAL 42 10.01 +/- 0.49 0.026% * 0.0481% (0.51 1.00 0.02 0.02) = 0.000% HA ALA 110 - QB ALA 47 9.07 +/- 0.62 0.049% * 0.0220% (0.23 1.00 0.02 0.02) = 0.000% T HA GLN 17 - QB ALA 47 16.68 +/- 1.09 0.001% * 0.4793% (0.51 10.00 0.02 0.02) = 0.000% HA ALA 110 - QG1 VAL 42 10.43 +/- 0.38 0.019% * 0.0254% (0.27 1.00 0.02 0.02) = 0.000% HA SER 37 - QG1 VAL 42 13.59 +/- 0.30 0.004% * 0.0555% (0.59 1.00 0.02 0.02) = 0.000% HA GLN 90 - QG1 VAL 42 15.32 +/- 0.57 0.002% * 0.0343% (0.36 1.00 0.02 0.02) = 0.000% HA SER 37 - QB ALA 47 25.59 +/- 0.30 0.000% * 0.0479% (0.51 1.00 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 2587 (7.28, 0.37, 21.48 ppm): 8 chemical-shift based assignments, quality = 0.809, support = 0.0198, residual support = 1.13: QD PHE 60 - QG1 VAL 42 4.69 +/- 0.70 57.079% * 18.3095% (0.93 0.02 1.48) = 76.275% kept QE PHE 59 - QG1 VAL 42 5.07 +/- 0.60 36.990% * 6.4716% (0.33 0.02 0.02) = 17.471% kept HN LYS+ 66 - QG1 VAL 42 8.04 +/- 0.22 2.491% * 15.8469% (0.81 0.02 0.02) = 2.881% kept QD PHE 60 - QB ALA 47 9.01 +/- 1.04 1.971% * 15.8117% (0.80 0.02 0.02) = 2.274% kept HN LYS+ 81 - QB ALA 47 9.13 +/- 0.46 1.113% * 11.2543% (0.57 0.02 0.02) = 0.914% QE PHE 59 - QB ALA 47 11.89 +/- 0.90 0.286% * 5.5887% (0.28 0.02 0.02) = 0.117% HN LYS+ 81 - QG1 VAL 42 15.34 +/- 0.51 0.049% * 13.0321% (0.66 0.02 0.02) = 0.047% HN LYS+ 66 - QB ALA 47 18.10 +/- 0.61 0.020% * 13.6851% (0.70 0.02 0.02) = 0.020% Distance limit 2.92 A violated in 18 structures by 1.28 A, eliminated. Peak unassigned. Peak 2588 (8.96, 0.37, 21.48 ppm): 8 chemical-shift based assignments, quality = 0.773, support = 4.39, residual support = 66.5: HN VAL 42 - QG1 VAL 42 3.69 +/- 0.09 40.062% * 82.0725% (0.77 5.37 85.55) = 77.081% kept HN LEU 73 - QG1 VAL 42 3.51 +/- 0.63 58.506% * 16.7064% (0.77 1.09 2.31) = 22.914% kept HN LYS+ 106 - QG1 VAL 42 8.15 +/- 0.31 0.387% * 0.3054% (0.77 0.02 0.02) = 0.003% HN ILE 19 - QG1 VAL 42 6.82 +/- 0.68 0.992% * 0.0668% (0.17 0.02 0.02) = 0.002% HN LEU 73 - QB ALA 47 12.82 +/- 0.30 0.024% * 0.2637% (0.67 0.02 0.02) = 0.000% HN LYS+ 106 - QB ALA 47 15.42 +/- 0.46 0.008% * 0.2637% (0.67 0.02 0.02) = 0.000% HN VAL 42 - QB ALA 47 15.81 +/- 0.18 0.007% * 0.2637% (0.67 0.02 0.02) = 0.000% HN ILE 19 - QB ALA 47 14.04 +/- 0.46 0.014% * 0.0577% (0.15 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.01 A, kept. Peak 2589 (9.19, 0.37, 21.48 ppm): 4 chemical-shift based assignments, quality = 0.397, support = 5.14, residual support = 40.9: HN VAL 43 - QG1 VAL 42 2.79 +/- 0.32 99.976% * 99.3958% (0.40 5.14 40.92) = 100.000% kept HN VAL 43 - QB ALA 47 13.09 +/- 0.17 0.011% * 0.3339% (0.34 0.02 0.02) = 0.000% HN VAL 24 - QB ALA 47 14.01 +/- 0.41 0.008% * 0.1253% (0.13 0.02 0.02) = 0.000% HN VAL 24 - QG1 VAL 42 14.86 +/- 0.50 0.005% * 0.1451% (0.15 0.02 0.02) = 0.000% Distance limit 3.26 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 7.49 +/- 0.54 99.488% * 53.6601% (0.43 0.02 0.02) = 99.558% kept HN LEU 104 - QB ALA 47 18.23 +/- 0.35 0.512% * 46.3399% (0.37 0.02 0.02) = 0.442% Distance limit 3.64 A violated in 20 structures by 3.85 A, eliminated. Peak unassigned. Peak 2591 (6.65, 0.37, 21.60 ppm): 6 chemical-shift based assignments, quality = 0.292, support = 3.77, residual support = 15.0: HN TRP 49 - QB ALA 47 2.60 +/- 0.28 99.812% * 95.1063% (0.29 3.77 15.02) = 99.998% kept HE22 GLN 30 - QG1 VAL 42 8.35 +/- 0.79 0.132% * 0.9091% (0.53 0.02 0.02) = 0.001% HD22 ASN 69 - QG1 VAL 42 9.62 +/- 0.76 0.050% * 1.0458% (0.61 0.02 0.02) = 0.001% HE22 GLN 30 - QB ALA 47 14.83 +/- 1.38 0.004% * 1.1870% (0.69 0.02 0.02) = 0.000% HN TRP 49 - QG1 VAL 42 15.94 +/- 0.49 0.002% * 0.3864% (0.22 0.02 0.02) = 0.000% HD22 ASN 69 - QB ALA 47 23.05 +/- 0.49 0.000% * 1.3654% (0.79 0.02 0.02) = 0.000% Distance limit 3.28 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 = 0.406, support = 2.28, residual support = 10.1: O HN ALA 47 - QB ALA 47 2.52 +/- 0.06 90.778% * 62.6324% (0.39 2.36 10.61) = 94.550% kept QD PHE 95 - QG1 VAL 42 3.89 +/- 0.45 9.174% * 35.7183% (0.70 0.75 1.49) = 5.449% kept QD PHE 95 - QB ALA 47 9.18 +/- 0.37 0.041% * 1.2436% (0.91 0.02 0.02) = 0.001% HN ALA 47 - QG1 VAL 42 11.96 +/- 0.50 0.008% * 0.4058% (0.30 0.02 0.02) = 0.000% Distance limit 3.16 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 = 0.591, support = 2.61, residual support = 20.7: HB VAL 42 - QG1 VAL 43 5.00 +/- 0.16 7.806% * 62.5157% (0.62 1.00 4.70 40.92) = 48.756% kept HG LEU 98 - QG1 VAL 43 3.27 +/- 0.41 85.351% * 5.4999% (0.58 1.00 0.44 0.49) = 46.900% kept HB3 ASP- 44 - QG1 VAL 43 6.96 +/- 0.20 1.180% * 26.4171% (0.34 1.00 3.63 15.25) = 3.113% kept T HB3 LEU 73 - QG1 VAL 43 6.06 +/- 0.60 4.008% * 2.9616% (0.69 10.00 0.02 7.61) = 1.186% kept HG3 LYS+ 106 - QG1 VAL 43 7.61 +/- 0.68 0.718% * 0.3666% (0.85 1.00 0.02 0.02) = 0.026% QB ALA 84 - QG1 VAL 43 9.16 +/- 0.32 0.207% * 0.2962% (0.69 1.00 0.02 0.02) = 0.006% HG3 LYS+ 33 - QG1 VAL 43 9.25 +/- 0.59 0.202% * 0.2350% (0.54 1.00 0.02 0.02) = 0.005% HG3 LYS+ 102 - QG1 VAL 43 10.85 +/- 0.72 0.078% * 0.3103% (0.72 1.00 0.02 0.02) = 0.002% HB3 PRO 93 - QG1 VAL 43 11.22 +/- 0.44 0.061% * 0.3103% (0.72 1.00 0.02 0.02) = 0.002% HB3 LEU 80 - QG1 VAL 43 9.14 +/- 0.45 0.211% * 0.0767% (0.18 1.00 0.02 0.02) = 0.002% HB2 LEU 63 - QG1 VAL 43 9.76 +/- 0.52 0.140% * 0.1077% (0.25 1.00 0.02 0.02) = 0.002% QB ALA 124 - QG1 VAL 43 13.86 +/- 0.61 0.016% * 0.2039% (0.47 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QG1 VAL 43 14.95 +/- 0.68 0.012% * 0.2662% (0.62 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QG1 VAL 43 17.35 +/- 0.41 0.004% * 0.3362% (0.78 1.00 0.02 0.02) = 0.000% QB ALA 12 - QG1 VAL 43 16.96 +/- 1.21 0.006% * 0.0966% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 1 structures by 0.12 A, kept. Peak 2594 (6.33, 0.76, 21.16 ppm): 2 chemical-shift based assignments, quality = 0.302, support = 0.952, residual support = 4.42: T HH2 TRP 27 - QG1 VAL 43 1.91 +/- 0.26 95.745% * 48.3915% (0.31 10.00 0.93 4.42) = 95.474% kept T HZ3 TRP 27 - QG1 VAL 43 3.47 +/- 0.48 4.255% * 51.6085% (0.22 10.00 1.36 4.42) = 4.526% kept Distance limit 2.86 A violated in 0 structures by 0.01 A, kept. Peak 2595 (9.17, 0.76, 21.16 ppm): 1 chemical-shift based assignment, quality = 0.804, support = 5.32, residual support = 60.8: HN VAL 43 - QG1 VAL 43 2.43 +/- 0.13 100.000% *100.0000% (0.80 5.32 60.76) = 100.000% kept Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 2596 (8.80, 0.06, 21.48 ppm): 8 chemical-shift based assignments, quality = 0.389, support = 3.7, residual support = 15.2: HN ASP- 44 - QG2 VAL 43 2.88 +/- 0.21 94.035% * 97.7022% (0.39 3.70 15.25) = 99.983% kept HN ASN 28 - QD2 LEU 31 5.31 +/- 0.67 3.573% * 0.2467% (0.18 0.02 19.31) = 0.010% HN ASN 28 - QG2 VAL 43 7.30 +/- 0.26 0.397% * 0.8600% (0.63 0.02 0.02) = 0.004% HN ASP- 44 - QD2 LEU 31 5.74 +/- 0.42 1.820% * 0.1513% (0.11 0.02 0.02) = 0.003% HN GLU- 25 - QG2 VAL 43 10.28 +/- 0.31 0.050% * 0.4901% (0.36 0.02 0.02) = 0.000% HN GLU- 25 - QD2 LEU 31 9.21 +/- 0.68 0.096% * 0.1406% (0.10 0.02 0.02) = 0.000% HN ASN 69 - QG2 VAL 43 13.77 +/- 0.45 0.008% * 0.3178% (0.23 0.02 0.02) = 0.000% HN ASN 69 - QD2 LEU 31 12.03 +/- 0.66 0.021% * 0.0912% (0.07 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 2597 (9.17, 1.77, 34.62 ppm): 1 chemical-shift based assignment, quality = 0.866, support = 4.24, residual support = 60.8: O HN VAL 43 - HB VAL 43 2.76 +/- 0.13 100.000% *100.0000% (0.87 4.24 60.76) = 100.000% kept Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 2598 (9.31, 1.77, 34.62 ppm): 1 chemical-shift based assignment, quality = 0.508, support = 1.5, residual support = 16.4: HN MET 96 - HB VAL 43 3.73 +/- 0.14 100.000% *100.0000% (0.51 1.50 16.41) = 100.000% kept Distance limit 3.61 A violated in 0 structures by 0.14 A, kept. Peak 2599 (6.87, 1.34, 38.87 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 0.02, residual support = 13.5: T QD PHE 45 - HB3 ASP- 44 4.46 +/- 0.09 100.000% *100.0000% (0.80 10.00 0.02 13.54) = 100.000% kept Distance limit 3.70 A violated in 19 structures by 0.76 A, eliminated. Peak unassigned. Peak 2600 (8.78, 1.34, 38.87 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 3.37, residual support = 35.1: O HN ASP- 44 - HB3 ASP- 44 3.61 +/- 0.32 99.965% * 99.1510% (0.98 3.37 35.05) = 100.000% kept HN ASN 28 - HB3 ASP- 44 14.41 +/- 0.57 0.026% * 0.2693% (0.45 0.02 0.02) = 0.000% HN GLU- 25 - HB3 ASP- 44 17.28 +/- 0.63 0.009% * 0.5797% (0.97 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.28 A, kept. Peak 2601 (4.92, 2.27, 38.87 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 2.12, residual support = 3.74: HA LYS+ 74 - HB2 ASP- 44 2.87 +/- 0.57 99.968% * 92.4387% (0.92 1.00 2.12 3.74) = 99.997% kept T HA MET 92 - HB2 ASP- 44 11.75 +/- 0.45 0.032% * 7.5613% (0.80 10.00 0.02 0.02) = 0.003% Distance limit 3.83 A violated in 0 structures by 0.01 A, kept. Peak 2602 (8.78, 2.27, 38.87 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 3.03, residual support = 35.1: O HN ASP- 44 - HB2 ASP- 44 2.70 +/- 0.20 99.990% * 99.0571% (0.98 3.03 35.05) = 100.000% kept HN ASN 28 - HB2 ASP- 44 13.25 +/- 0.36 0.008% * 0.2991% (0.45 0.02 0.02) = 0.000% HN GLU- 25 - HB2 ASP- 44 16.18 +/- 0.54 0.002% * 0.6438% (0.97 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 2603 (8.77, 4.29, 51.33 ppm): 4 chemical-shift based assignments, quality = 0.491, support = 3.91, residual support = 24.4: O HN ASP- 44 - HA ASP- 44 2.92 +/- 0.00 19.236% * 80.5312% (0.80 3.78 35.05) = 50.452% kept O HN PHE 45 - HA ASP- 44 2.30 +/- 0.01 80.743% * 18.8423% (0.18 4.04 13.54) = 49.548% kept HN ALA 110 - HA ASP- 44 9.22 +/- 0.35 0.020% * 0.1817% (0.34 0.02 0.02) = 0.000% HN GLU- 25 - HA ASP- 44 16.63 +/- 0.35 0.001% * 0.4449% (0.84 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 2604 (5.97, 4.29, 51.33 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 2.0, residual support = 4.68: HA PHE 95 - HA ASP- 44 2.27 +/- 0.30 100.000% *100.0000% (0.87 2.00 4.68) = 100.000% kept Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 2605 (3.96, 3.05, 39.30 ppm): 12 chemical-shift based assignments, quality = 0.647, support = 2.96, residual support = 27.2: T HB THR 94 - HB2 PHE 45 2.74 +/- 0.42 99.818% * 98.9931% (0.65 10.00 2.96 27.16) = 100.000% kept QB SER 48 - HB2 PHE 45 10.80 +/- 0.32 0.037% * 0.1169% (0.76 1.00 0.02 0.02) = 0.000% QB SER 85 - HB2 PHE 45 11.12 +/- 0.39 0.030% * 0.1477% (0.97 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 PHE 45 10.35 +/- 0.60 0.051% * 0.0522% (0.34 1.00 0.02 0.02) = 0.000% HA ALA 88 - HB2 PHE 45 10.53 +/- 0.41 0.047% * 0.0268% (0.18 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 PHE 45 13.66 +/- 0.40 0.009% * 0.0745% (0.49 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HB2 PHE 45 18.65 +/- 0.60 0.001% * 0.1413% (0.92 1.00 0.02 0.02) = 0.000% HA ALA 120 - HB2 PHE 45 19.67 +/- 0.57 0.001% * 0.1448% (0.95 1.00 0.02 0.02) = 0.000% QB SER 117 - HB2 PHE 45 15.70 +/- 0.80 0.003% * 0.0382% (0.25 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 PHE 45 20.51 +/- 0.86 0.001% * 0.1477% (0.97 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HB2 PHE 45 19.02 +/- 0.61 0.001% * 0.0866% (0.57 1.00 0.02 0.02) = 0.000% HA GLN 32 - HB2 PHE 45 18.69 +/- 0.32 0.001% * 0.0303% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 2606 (1.28, 3.05, 39.30 ppm): 6 chemical-shift based assignments, quality = 0.448, support = 1.83, residual support = 8.44: QG2 THR 77 - HB2 PHE 45 3.78 +/- 0.07 94.241% * 94.3277% (0.45 1.83 8.45) = 99.936% kept QG2 ILE 56 - HB2 PHE 45 6.50 +/- 1.11 5.267% * 1.0281% (0.45 0.02 0.02) = 0.061% QB ALA 88 - HB2 PHE 45 9.39 +/- 0.39 0.418% * 0.3538% (0.15 0.02 0.02) = 0.002% QG2 THR 23 - HB2 PHE 45 14.40 +/- 0.57 0.032% * 2.1693% (0.95 0.02 0.02) = 0.001% QB ALA 34 - HB2 PHE 45 13.73 +/- 0.18 0.041% * 1.4835% (0.65 0.02 0.02) = 0.001% HG3 LYS+ 38 - HB2 PHE 45 24.88 +/- 0.56 0.001% * 0.6376% (0.28 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.16 A, kept. Peak 2607 (0.63, 3.05, 39.30 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 0.75, residual support = 3.46: T QG2 ILE 89 - HB2 PHE 45 3.21 +/- 0.36 99.503% * 99.8023% (1.00 10.00 0.75 3.46) = 99.999% kept QG1 VAL 83 - HB2 PHE 45 8.03 +/- 0.24 0.486% * 0.1510% (0.57 1.00 0.02 4.88) = 0.001% QD1 LEU 104 - HB2 PHE 45 15.11 +/- 0.47 0.011% * 0.0467% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.02 A, kept. Peak 2608 (1.31, 2.42, 39.30 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 2.25, residual support = 8.45: QG2 THR 77 - HB3 PHE 45 2.60 +/- 0.09 99.696% * 96.7442% (0.87 2.25 8.45) = 99.999% kept QB ALA 88 - HB3 PHE 45 9.17 +/- 0.32 0.054% * 0.9826% (0.99 0.02 0.02) = 0.001% HB3 LEU 80 - HB3 PHE 45 7.30 +/- 0.60 0.243% * 0.1962% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB3 PHE 45 14.63 +/- 0.74 0.003% * 0.3721% (0.38 0.02 0.02) = 0.000% HB2 LEU 31 - HB3 PHE 45 14.33 +/- 0.35 0.004% * 0.3060% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB3 PHE 45 20.98 +/- 0.52 0.000% * 0.6413% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB3 PHE 45 24.61 +/- 0.42 0.000% * 0.7576% (0.76 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 2609 (0.64, 2.42, 39.30 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 0.75, residual support = 3.46: T QG2 ILE 89 - HB3 PHE 45 2.84 +/- 0.38 100.000% *100.0000% (0.69 10.00 0.75 3.46) = 100.000% kept Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 2610 (6.84, 3.05, 39.30 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 3.92, residual support = 77.4: O QD PHE 45 - HB2 PHE 45 2.65 +/- 0.03 99.996% * 98.4759% (0.65 3.92 77.37) = 100.000% kept HD2 HIS 122 - HB2 PHE 45 14.94 +/- 0.48 0.003% * 0.6966% (0.90 0.02 0.02) = 0.000% HE22 GLN 116 - HB2 PHE 45 19.61 +/- 1.04 0.001% * 0.6738% (0.87 0.02 0.02) = 0.000% HE22 GLN 17 - HB2 PHE 45 20.29 +/- 1.61 0.001% * 0.1537% (0.20 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 2611 (8.75, 3.05, 39.30 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 3.68, residual support = 77.4: O HN PHE 45 - HB2 PHE 45 2.50 +/- 0.08 99.519% * 98.9671% (0.73 3.68 77.37) = 99.999% kept HN ALA 110 - HB2 PHE 45 7.98 +/- 0.46 0.101% * 0.6834% (0.92 0.02 0.02) = 0.001% HN ASP- 44 - HB2 PHE 45 6.34 +/- 0.10 0.379% * 0.1648% (0.22 0.02 13.54) = 0.001% HN GLU- 25 - HB2 PHE 45 16.33 +/- 0.45 0.001% * 0.1846% (0.25 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 2612 (6.84, 2.42, 39.30 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 4.62, residual support = 77.4: O QD PHE 45 - HB3 PHE 45 2.28 +/- 0.00 99.999% * 98.7043% (0.65 4.62 77.37) = 100.000% kept HD2 HIS 122 - HB3 PHE 45 16.36 +/- 0.41 0.001% * 0.5922% (0.90 0.02 0.02) = 0.000% HE22 GLN 116 - HB3 PHE 45 21.15 +/- 1.09 0.000% * 0.5728% (0.87 0.02 0.02) = 0.000% HE22 GLN 17 - HB3 PHE 45 20.24 +/- 1.60 0.000% * 0.1307% (0.20 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 2613 (8.75, 2.42, 39.30 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 4.01, residual support = 77.4: O HN PHE 45 - HB3 PHE 45 3.64 +/- 0.04 97.050% * 99.0509% (0.73 4.01 77.37) = 99.994% kept HN ASP- 44 - HB3 PHE 45 6.67 +/- 0.07 2.591% * 0.1515% (0.22 0.02 13.54) = 0.004% HN ALA 110 - HB3 PHE 45 9.45 +/- 0.53 0.338% * 0.6280% (0.92 0.02 0.02) = 0.002% HN GLU- 25 - HB3 PHE 45 15.00 +/- 0.47 0.020% * 0.1696% (0.25 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 2614 (5.04, 0.75, 18.88 ppm): 1 chemical-shift based assignment, quality = 0.411, support = 1.25, residual support = 3.99: HA ASP- 76 - QG2 THR 46 2.35 +/- 0.44 100.000% *100.0000% (0.41 1.25 3.99) = 100.000% kept Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 2615 (8.48, 0.75, 18.88 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 3.39, residual support = 34.5: HN THR 46 - QG2 THR 46 2.43 +/- 0.21 99.291% * 97.6986% (0.76 3.39 34.52) = 99.996% kept HN LYS+ 74 - QG2 THR 46 6.25 +/- 0.33 0.389% * 0.7550% (1.00 0.02 0.02) = 0.003% HN MET 92 - QG2 THR 46 7.37 +/- 1.47 0.316% * 0.4274% (0.57 0.02 0.02) = 0.001% HN LYS+ 112 - QG2 THR 46 13.76 +/- 0.71 0.003% * 0.4884% (0.65 0.02 0.02) = 0.000% HN MET 11 - QG2 THR 46 23.99 +/- 3.24 0.001% * 0.6306% (0.84 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 2616 (7.03, 0.75, 18.88 ppm): 2 chemical-shift based assignments, quality = 0.249, support = 3.2, residual support = 12.7: HN ALA 47 - QG2 THR 46 3.14 +/- 0.48 99.008% * 97.9497% (0.25 3.20 12.67) = 99.979% kept QD PHE 95 - QG2 THR 46 7.53 +/- 0.56 0.992% * 2.0503% (0.84 0.02 0.02) = 0.021% Distance limit 3.77 A violated in 0 structures by 0.01 A, kept. Peak 2617 (2.82, 0.75, 18.88 ppm): 5 chemical-shift based assignments, quality = 0.295, support = 0.658, residual support = 0.325: QB CYS 50 - QG2 THR 46 4.79 +/- 0.87 21.275% * 74.3933% (0.31 0.99 0.56) = 56.715% kept QE LYS+ 74 - QG2 THR 46 3.30 +/- 0.93 78.521% * 15.3724% (0.28 0.23 0.02) = 43.254% kept HB2 PHE 72 - QG2 THR 46 10.25 +/- 0.74 0.154% * 4.8724% (1.00 0.02 0.02) = 0.027% HA ALA 64 - QG2 THR 46 12.44 +/- 0.58 0.047% * 2.0076% (0.41 0.02 0.02) = 0.003% HB3 ASN 69 - QG2 THR 46 19.27 +/- 0.53 0.003% * 3.3543% (0.69 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 1 structures by 0.16 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 2619 (9.46, 3.99, 61.71 ppm): 3 chemical-shift based assignments, quality = 0.487, support = 2.61, residual support = 9.74: O HN SER 48 - HA SER 48 2.74 +/- 0.05 99.996% * 99.4917% (0.49 2.61 9.74) = 100.000% kept HN SER 48 - HB2 SER 82 14.72 +/- 0.47 0.004% * 0.3348% (0.21 0.02 0.02) = 0.000% HN SER 48 - HA VAL 70 24.67 +/- 0.39 0.000% * 0.1735% (0.11 0.02 0.02) = 0.000% Distance limit 3.56 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 = 9.74: O HN SER 48 - QB SER 48 2.28 +/- 0.17 99.996% * 99.6158% (0.95 2.61 9.74) = 100.000% kept HN SER 48 - QB SER 85 12.75 +/- 0.53 0.004% * 0.1859% (0.23 0.02 0.02) = 0.000% HN SER 48 - QB SER 117 22.37 +/- 0.81 0.000% * 0.1983% (0.25 0.02 0.02) = 0.000% Distance limit 3.63 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 = 0.89, support = 3.97, residual support = 71.8: O HN TRP 49 - HB2 TRP 49 3.60 +/- 0.15 64.718% * 87.3545% (0.95 4.01 76.98) = 92.963% kept HN CYS 50 - HB2 TRP 49 4.01 +/- 0.33 35.280% * 12.1295% (0.15 3.42 3.72) = 7.037% kept HE22 GLN 30 - HB2 TRP 49 22.95 +/- 1.62 0.001% * 0.4250% (0.92 0.02 0.02) = 0.000% HD22 ASN 69 - HB2 TRP 49 32.41 +/- 0.85 0.000% * 0.0911% (0.20 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 2622 (7.36, 3.69, 29.61 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 3.75, residual support = 77.0: O HD1 TRP 49 - HB2 TRP 49 3.83 +/- 0.17 99.988% * 98.3802% (0.80 3.75 76.98) = 100.000% kept HD2 HIS 22 - HB2 TRP 49 19.90 +/- 1.85 0.006% * 0.6050% (0.92 0.02 0.02) = 0.000% HN THR 23 - HB2 TRP 49 20.75 +/- 0.64 0.004% * 0.1011% (0.15 0.02 0.02) = 0.000% HN LEU 67 - HB2 TRP 49 26.31 +/- 0.91 0.001% * 0.2938% (0.45 0.02 0.02) = 0.000% HD21 ASN 35 - HB2 TRP 49 32.59 +/- 1.01 0.000% * 0.6199% (0.95 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.47 A, kept. Peak 2623 (6.63, 3.15, 29.61 ppm): 4 chemical-shift based assignments, quality = 0.78, support = 4.0, residual support = 75.8: O HN TRP 49 - HB3 TRP 49 2.99 +/- 0.35 89.696% * 87.3345% (0.79 4.01 76.98) = 98.427% kept HN CYS 50 - HB3 TRP 49 4.33 +/- 0.27 10.303% * 12.1495% (0.13 3.42 3.72) = 1.573% kept HE22 GLN 30 - HB3 TRP 49 22.53 +/- 1.81 0.001% * 0.4249% (0.77 0.02 0.02) = 0.000% HD22 ASN 69 - HB3 TRP 49 32.66 +/- 0.69 0.000% * 0.0911% (0.17 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 2624 (7.36, 3.15, 29.61 ppm): 5 chemical-shift based assignments, quality = 0.669, support = 3.75, residual support = 77.0: O HD1 TRP 49 - HB3 TRP 49 3.01 +/- 0.33 99.996% * 98.3802% (0.67 3.75 76.98) = 100.000% kept HD2 HIS 22 - HB3 TRP 49 19.09 +/- 1.92 0.002% * 0.6050% (0.77 0.02 0.02) = 0.000% HN THR 23 - HB3 TRP 49 19.90 +/- 0.82 0.001% * 0.1011% (0.13 0.02 0.02) = 0.000% HN LEU 67 - HB3 TRP 49 26.65 +/- 0.75 0.000% * 0.2938% (0.37 0.02 0.02) = 0.000% HD21 ASN 35 - HB3 TRP 49 32.39 +/- 0.76 0.000% * 0.6199% (0.79 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.03 A, kept. Peak 2625 (2.64, 3.15, 29.61 ppm): 3 chemical-shift based assignments, quality = 0.723, support = 0.0199, residual support = 2.34: HB2 PRO 52 - HB3 TRP 49 10.83 +/- 1.44 96.905% * 45.9163% (0.72 0.02 2.39) = 98.131% kept HB2 ASP- 62 - HB3 TRP 49 22.19 +/- 0.82 1.575% * 45.9163% (0.72 0.02 0.02) = 1.595% kept HG2 MET 96 - HB3 TRP 49 22.53 +/- 0.54 1.520% * 8.1674% (0.13 0.02 0.02) = 0.274% Distance limit 3.73 A violated in 20 structures by 7.06 A, eliminated. Peak unassigned. Peak 2626 (2.40, 3.15, 29.61 ppm): 6 chemical-shift based assignments, quality = 0.469, support = 0.0199, residual support = 0.0199: HB3 PHE 45 - HB3 TRP 49 12.76 +/- 0.37 48.812% * 16.1708% (0.47 0.02 0.02) = 50.172% kept QG GLU- 79 - HB3 TRP 49 13.38 +/- 0.73 37.454% * 13.9029% (0.41 0.02 0.02) = 33.098% kept QE LYS+ 112 - HB3 TRP 49 17.08 +/- 1.06 8.947% * 16.1708% (0.47 0.02 0.02) = 9.196% kept HB VAL 107 - HB3 TRP 49 19.42 +/- 0.52 3.969% * 27.0190% (0.79 0.02 0.02) = 6.817% kept QG GLN 32 - HB3 TRP 49 28.17 +/- 0.95 0.427% * 22.8711% (0.67 0.02 0.02) = 0.621% HG2 GLU- 29 - HB3 TRP 49 28.52 +/- 0.75 0.391% * 3.8655% (0.11 0.02 0.02) = 0.096% Distance limit 3.80 A violated in 20 structures by 7.52 A, eliminated. Peak unassigned. Peak 2627 (0.38, 2.80, 44.93 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 3.59, residual support = 7.28: QB ALA 47 - QB CYS 50 3.50 +/- 0.39 99.771% * 98.8111% (0.65 3.59 7.28) = 99.999% kept QB ALA 64 - QB CYS 50 12.41 +/- 1.14 0.081% * 0.5511% (0.65 0.02 0.02) = 0.000% QG1 VAL 42 - QB CYS 50 12.08 +/- 0.59 0.073% * 0.4482% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 112 - QB CYS 50 11.99 +/- 1.54 0.075% * 0.1896% (0.22 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.20 A, kept. Peak 2628 (3.83, 2.80, 44.93 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 1.5, residual support = 8.2: T HB2 CYS 53 - QB CYS 50 2.42 +/- 0.56 95.226% * 99.5977% (1.00 10.00 1.50 8.20) = 99.995% kept HD3 PRO 52 - QB CYS 50 4.86 +/- 1.03 4.688% * 0.0966% (0.73 1.00 0.02 0.02) = 0.005% HD2 PRO 58 - QB CYS 50 9.00 +/- 0.60 0.080% * 0.0648% (0.49 1.00 0.02 0.02) = 0.000% HA VAL 83 - QB CYS 50 15.42 +/- 0.61 0.003% * 0.0547% (0.41 1.00 0.02 0.02) = 0.000% HA GLN 30 - QB CYS 50 20.43 +/- 1.02 0.001% * 0.1066% (0.80 1.00 0.02 0.02) = 0.000% HB3 SER 82 - QB CYS 50 16.57 +/- 0.55 0.002% * 0.0296% (0.22 1.00 0.02 0.02) = 0.000% HA GLU- 100 - QB CYS 50 25.46 +/- 0.67 0.000% * 0.0500% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.57 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 = 0.786, support = 1.56, residual support = 6.54: O HN CYS 50 - QB CYS 50 2.87 +/- 0.20 92.827% * 42.3050% (0.80 1.47 6.83) = 90.540% kept HN TRP 49 - QB CYS 50 4.47 +/- 0.23 7.164% * 57.2704% (0.65 2.46 3.72) = 9.460% kept HN VAL 83 - QB CYS 50 14.60 +/- 0.51 0.006% * 0.2453% (0.34 0.02 0.02) = 0.000% HE22 GLN 30 - QB CYS 50 16.63 +/- 1.51 0.003% * 0.1793% (0.25 0.02 0.02) = 0.000% Distance limit 3.19 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 = 9.66: O T HA2 GLY 51 - HA1 GLY 51 1.75 +/- 0.00 99.994% * 97.0144% (0.87 10.00 2.81 9.66) = 100.000% kept T QB SER 48 - HA1 GLY 51 9.26 +/- 0.80 0.005% * 1.1159% (1.00 10.00 0.02 0.02) = 0.000% HB THR 94 - HA1 GLY 51 13.83 +/- 0.53 0.000% * 0.1079% (0.97 1.00 0.02 0.02) = 0.000% T QB SER 85 - HA1 GLY 51 19.28 +/- 1.21 0.000% * 0.7235% (0.65 10.00 0.02 0.02) = 0.000% T QB SER 117 - HA1 GLY 51 19.41 +/- 0.77 0.000% * 0.6784% (0.61 10.00 0.02 0.02) = 0.000% HA PHE 60 - HA1 GLY 51 16.47 +/- 0.55 0.000% * 0.0151% (0.14 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HA1 GLY 51 23.20 +/- 0.73 0.000% * 0.0633% (0.57 1.00 0.02 0.02) = 0.000% HA ALA 120 - HA1 GLY 51 25.26 +/- 0.63 0.000% * 0.1058% (0.95 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HA1 GLY 51 26.30 +/- 0.56 0.000% * 0.1032% (0.92 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HA1 GLY 51 26.57 +/- 1.25 0.000% * 0.0724% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 0 structures by 0.00 A, kept. Peak 2631 (3.34, 2.63, 32.81 ppm): 12 chemical-shift based assignments, quality = 0.96, support = 1.59, residual support = 13.1: QB PHE 55 - HB2 PRO 52 4.38 +/- 0.32 51.403% * 10.8946% (0.92 0.67 0.51) = 39.462% kept HD3 PRO 93 - HB2 PRO 52 4.88 +/- 1.63 42.981% * 11.6852% (0.98 0.67 0.55) = 35.391% kept HB3 CYS 53 - HB2 PRO 52 6.22 +/- 0.76 4.697% * 75.9226% (0.99 4.33 50.72) = 25.130% kept HD2 ARG+ 54 - HB2 PRO 52 9.24 +/- 0.53 0.569% * 0.3412% (0.97 0.02 0.02) = 0.014% HB2 PHE 59 - HB2 PRO 52 11.09 +/- 1.17 0.201% * 0.2428% (0.69 0.02 0.02) = 0.003% HB2 PHE 59 - HG2 MET 96 12.99 +/- 1.02 0.072% * 0.0713% (0.20 0.02 0.02) = 0.000% HD3 PRO 93 - HG2 MET 96 15.04 +/- 0.51 0.027% * 0.1018% (0.29 0.02 0.02) = 0.000% HB3 CYS 53 - HG2 MET 96 16.10 +/- 0.72 0.019% * 0.1029% (0.29 0.02 0.02) = 0.000% QB PHE 55 - HG2 MET 96 16.70 +/- 0.84 0.014% * 0.0959% (0.27 0.02 0.02) = 0.000% HD3 PRO 68 - HG2 MET 96 17.76 +/- 1.22 0.011% * 0.1002% (0.28 0.02 0.02) = 0.000% HD3 PRO 68 - HB2 PRO 52 24.20 +/- 1.44 0.002% * 0.3412% (0.97 0.02 0.02) = 0.000% HD2 ARG+ 54 - HG2 MET 96 22.90 +/- 1.17 0.002% * 0.1002% (0.28 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.13 A, kept. Peak 2632 (3.31, 1.84, 32.81 ppm): 12 chemical-shift based assignments, quality = 0.412, support = 0.929, residual support = 3.79: T HD3 PRO 93 - HB3 PRO 52 4.58 +/- 0.82 44.924% * 63.7278% (0.41 10.00 0.69 0.55) = 83.380% kept QB PHE 55 - HB3 PRO 52 4.44 +/- 0.47 45.289% * 7.6894% (0.53 1.00 0.65 0.51) = 10.143% kept HB3 CYS 53 - HB3 PRO 52 5.82 +/- 0.74 8.842% * 25.0856% (0.25 1.00 4.47 50.72) = 6.460% kept T HD2 ARG+ 54 - HB3 PRO 52 9.25 +/- 0.41 0.520% * 0.8908% (0.20 10.00 0.02 0.02) = 0.013% HB2 PHE 59 - HB3 PRO 52 10.69 +/- 1.78 0.324% * 0.3604% (0.80 1.00 0.02 0.02) = 0.003% T HD3 PRO 68 - HB3 PRO 52 23.84 +/- 1.65 0.002% * 2.0180% (0.45 10.00 0.02 0.02) = 0.000% HD3 PRO 93 - QB LYS+ 81 13.76 +/- 0.71 0.050% * 0.0212% (0.05 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - QB LYS+ 81 14.64 +/- 0.62 0.032% * 0.0129% (0.03 1.00 0.02 0.02) = 0.000% T HD2 ARG+ 54 - QB LYS+ 81 20.94 +/- 0.74 0.004% * 0.1022% (0.02 10.00 0.02 0.02) = 0.000% QB PHE 55 - QB LYS+ 81 18.47 +/- 0.66 0.008% * 0.0272% (0.06 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - QB LYS+ 81 20.26 +/- 1.10 0.005% * 0.0413% (0.09 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - QB LYS+ 81 27.07 +/- 0.84 0.001% * 0.0231% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.18 A, kept. Peak 2633 (1.45, 2.63, 32.81 ppm): 26 chemical-shift based assignments, quality = 0.277, support = 0.0355, residual support = 0.0199: QB ALA 110 - HB2 PRO 52 2.99 +/- 0.48 99.291% * 1.5652% (0.28 0.02 0.02) = 96.435% kept HG2 LYS+ 102 - HG2 MET 96 11.06 +/- 1.23 0.103% * 45.6149% (0.29 0.55 0.02) = 2.925% kept HG LEU 40 - HG2 MET 96 9.61 +/- 1.25 0.219% * 1.3813% (0.25 0.02 0.02) = 0.188% HB3 LEU 115 - HB2 PRO 52 10.86 +/- 1.03 0.056% * 4.7021% (0.84 0.02 0.02) = 0.164% HG LEU 73 - HG2 MET 96 10.43 +/- 0.76 0.082% * 1.5959% (0.28 0.02 0.02) = 0.081% HG LEU 115 - HB2 PRO 52 11.20 +/- 1.22 0.056% * 1.5652% (0.28 0.02 0.02) = 0.054% QB ALA 61 - HB2 PRO 52 12.67 +/- 0.77 0.027% * 2.7401% (0.49 0.02 0.02) = 0.046% HB3 LEU 115 - HG2 MET 96 12.46 +/- 0.78 0.042% * 1.3813% (0.25 0.02 0.02) = 0.036% QG LYS+ 66 - HB2 PRO 52 17.91 +/- 1.31 0.003% * 4.7021% (0.84 0.02 0.02) = 0.008% QB ALA 110 - HG2 MET 96 12.75 +/- 0.60 0.027% * 0.4598% (0.08 0.02 0.02) = 0.008% HB3 LEU 67 - HG2 MET 96 15.75 +/- 2.31 0.009% * 1.0698% (0.19 0.02 0.02) = 0.006% HG LEU 67 - HG2 MET 96 16.04 +/- 2.07 0.008% * 1.2008% (0.21 0.02 0.02) = 0.006% QB ALA 61 - HG2 MET 96 14.90 +/- 0.46 0.011% * 0.8049% (0.14 0.02 0.02) = 0.005% QG LYS+ 66 - HG2 MET 96 16.09 +/- 0.54 0.006% * 1.3813% (0.25 0.02 0.02) = 0.005% HG LEU 80 - HG2 MET 96 14.04 +/- 1.44 0.016% * 0.5104% (0.09 0.02 0.02) = 0.005% HG LEU 73 - HB2 PRO 52 20.61 +/- 1.14 0.001% * 5.4328% (0.97 0.02 0.02) = 0.005% HG LEU 115 - HG2 MET 96 14.68 +/- 0.93 0.015% * 0.4598% (0.08 0.02 0.02) = 0.004% QB ALA 120 - HG2 MET 96 14.08 +/- 0.54 0.014% * 0.4598% (0.08 0.02 0.02) = 0.004% QB ALA 120 - HB2 PRO 52 17.39 +/- 0.84 0.003% * 1.5652% (0.28 0.02 0.02) = 0.003% HG LEU 80 - HB2 PRO 52 19.87 +/- 1.83 0.002% * 1.7375% (0.31 0.02 0.02) = 0.003% HG LEU 40 - HB2 PRO 52 22.94 +/- 0.84 0.001% * 4.7021% (0.84 0.02 0.02) = 0.002% HG LEU 67 - HB2 PRO 52 23.13 +/- 1.62 0.001% * 4.0878% (0.73 0.02 0.02) = 0.002% HB3 LEU 67 - HB2 PRO 52 23.24 +/- 1.46 0.001% * 3.6417% (0.65 0.02 0.02) = 0.001% HG12 ILE 19 - HG2 MET 96 16.94 +/- 0.79 0.005% * 0.3682% (0.07 0.02 0.02) = 0.001% HG2 LYS+ 102 - HB2 PRO 52 28.07 +/- 1.53 0.000% * 5.6169% (1.00 0.02 0.02) = 0.001% HG12 ILE 19 - HB2 PRO 52 23.53 +/- 0.99 0.001% * 1.2533% (0.22 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 2 structures by 0.16 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2634 (1.34, 3.98, 51.93 ppm): 13 chemical-shift based assignments, quality = 0.641, support = 0.0196, residual support = 0.468: HB3 PRO 93 - HD2 PRO 52 6.69 +/- 0.55 88.267% * 5.3763% (0.65 1.00 0.02 0.55) = 84.071% kept QB ALA 84 - HD2 PRO 52 11.66 +/- 0.89 4.045% * 5.7087% (0.69 1.00 0.02 0.02) = 4.091% kept HB3 ASP- 44 - HD2 PRO 52 12.33 +/- 0.61 2.522% * 8.1462% (0.98 1.00 0.02 0.02) = 3.640% kept HG2 LYS+ 111 - HD2 PRO 52 12.24 +/- 1.12 2.781% * 6.9417% (0.84 1.00 0.02 0.02) = 3.420% kept T QB ALA 88 - HD2 PRO 52 14.25 +/- 0.63 1.077% * 14.5547% (0.18 10.00 0.02 0.02) = 2.777% kept HB3 LEU 80 - HD2 PRO 52 16.26 +/- 0.95 0.539% * 8.1462% (0.98 1.00 0.02 0.02) = 0.778% HB2 LEU 63 - HD2 PRO 52 16.55 +/- 0.55 0.409% * 8.3107% (1.00 1.00 0.02 0.02) = 0.601% T HG3 LYS+ 106 - HD2 PRO 52 19.02 +/- 0.49 0.178% * 12.8231% (0.15 10.00 0.02 0.02) = 0.404% HG LEU 98 - HD2 PRO 52 21.53 +/- 0.38 0.086% * 6.6547% (0.80 1.00 0.02 0.02) = 0.102% HB2 LEU 31 - HD2 PRO 52 24.60 +/- 0.65 0.040% * 7.4533% (0.90 1.00 0.02 0.02) = 0.052% QB ALA 124 - HD2 PRO 52 25.04 +/- 0.55 0.034% * 7.4533% (0.90 1.00 0.02 0.02) = 0.045% HG2 LYS+ 99 - HD2 PRO 52 28.64 +/- 0.43 0.015% * 4.7052% (0.57 1.00 0.02 0.02) = 0.013% HG2 LYS+ 38 - HD2 PRO 52 33.61 +/- 0.50 0.006% * 3.7260% (0.45 1.00 0.02 0.02) = 0.004% Distance limit 3.50 A violated in 20 structures by 3.06 A, eliminated. Peak unassigned. Peak 2635 (3.99, 3.84, 51.93 ppm): 13 chemical-shift based assignments, quality = 0.801, support = 7.77, residual support = 204.7: O T HD2 PRO 52 - HD3 PRO 52 1.75 +/- 0.00 99.996% * 97.1447% (0.80 10.00 7.77 204.69) = 100.000% kept T HA SER 48 - HD3 PRO 52 9.56 +/- 0.56 0.004% * 1.2025% (0.99 10.00 0.02 0.02) = 0.000% T HB2 SER 82 - HD3 PRO 52 22.04 +/- 1.18 0.000% * 0.8810% (0.73 10.00 0.02 0.02) = 0.000% HA ALA 88 - HD3 PRO 52 17.42 +/- 1.05 0.000% * 0.1171% (0.97 1.00 0.02 0.02) = 0.000% HA VAL 18 - HD3 PRO 52 20.29 +/- 0.75 0.000% * 0.0785% (0.65 1.00 0.02 0.02) = 0.000% HA GLN 116 - HD3 PRO 52 17.92 +/- 0.97 0.000% * 0.0240% (0.20 1.00 0.02 0.02) = 0.000% QB SER 85 - HD3 PRO 52 17.81 +/- 1.32 0.000% * 0.0212% (0.18 1.00 0.02 0.02) = 0.000% T HA VAL 70 - HD3 PRO 52 26.31 +/- 0.49 0.000% * 0.2401% (0.20 10.00 0.02 0.02) = 0.000% HA LYS+ 65 - HD3 PRO 52 23.01 +/- 0.63 0.000% * 0.0270% (0.22 1.00 0.02 0.02) = 0.000% HA GLN 32 - HD3 PRO 52 30.15 +/- 0.66 0.000% * 0.1148% (0.95 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HD3 PRO 52 29.27 +/- 0.88 0.000% * 0.0736% (0.61 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HD3 PRO 52 26.36 +/- 1.06 0.000% * 0.0212% (0.18 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HD3 PRO 52 31.35 +/- 0.70 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 = 7.77, residual support = 204.7: O T HD3 PRO 52 - HD2 PRO 52 1.75 +/- 0.00 99.364% * 98.5557% (0.87 10.00 7.77 204.69) = 100.000% kept HB2 CYS 53 - HD2 PRO 52 4.18 +/- 0.39 0.635% * 0.0426% (0.38 1.00 0.02 50.72) = 0.000% T HB3 SER 82 - HD2 PRO 52 20.33 +/- 1.10 0.000% * 1.0488% (0.92 10.00 0.02 0.02) = 0.000% HA ILE 89 - HD2 PRO 52 12.41 +/- 0.76 0.001% * 0.0509% (0.45 1.00 0.02 0.02) = 0.000% HB THR 118 - HD2 PRO 52 16.72 +/- 0.61 0.000% * 0.0175% (0.15 1.00 0.02 0.02) = 0.000% HA GLN 30 - HD2 PRO 52 25.45 +/- 0.87 0.000% * 0.0910% (0.80 1.00 0.02 0.02) = 0.000% QB SER 13 - HD2 PRO 52 27.69 +/- 1.41 0.000% * 0.0735% (0.65 1.00 0.02 0.02) = 0.000% HB THR 39 - HD2 PRO 52 27.59 +/- 0.50 0.000% * 0.0689% (0.61 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HD2 PRO 52 30.48 +/- 0.70 0.000% * 0.0509% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.46 A violated in 0 structures by 0.00 A, kept. Peak 2637 (4.28, 3.84, 51.93 ppm): 11 chemical-shift based assignments, quality = 0.764, support = 3.95, residual support = 16.0: O HA1 GLY 51 - HD3 PRO 52 2.48 +/- 0.19 99.975% * 86.5242% (0.76 1.00 3.95 16.00) = 100.000% kept HB THR 77 - HD3 PRO 52 12.12 +/- 1.23 0.008% * 0.5143% (0.90 1.00 0.02 0.02) = 0.000% HA ALA 57 - HD3 PRO 52 11.24 +/- 0.45 0.013% * 0.2571% (0.45 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HD3 PRO 52 14.56 +/- 0.41 0.003% * 0.4790% (0.84 1.00 0.02 0.02) = 0.000% T HA ILE 103 - HD3 PRO 52 24.41 +/- 0.43 0.000% * 5.5343% (0.97 10.00 0.02 0.02) = 0.000% HA GLU- 79 - HD3 PRO 52 17.49 +/- 1.33 0.001% * 0.5294% (0.92 1.00 0.02 0.02) = 0.000% HA SER 85 - HD3 PRO 52 18.40 +/- 1.39 0.001% * 0.5143% (0.90 1.00 0.02 0.02) = 0.000% T HA THR 39 - HD3 PRO 52 30.37 +/- 0.38 0.000% * 4.9743% (0.87 10.00 0.02 0.02) = 0.000% HA ASP- 86 - HD3 PRO 52 21.71 +/- 1.15 0.000% * 0.1004% (0.18 1.00 0.02 0.02) = 0.000% HA MET 11 - HD3 PRO 52 37.36 +/- 3.51 0.000% * 0.4592% (0.80 1.00 0.02 0.02) = 0.000% HA ALA 12 - HD3 PRO 52 34.60 +/- 2.53 0.000% * 0.1135% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 2638 (4.29, 3.98, 51.93 ppm): 12 chemical-shift based assignments, quality = 0.341, support = 5.43, residual support = 16.0: O HA1 GLY 51 - HD2 PRO 52 3.29 +/- 0.18 99.879% * 76.6044% (0.34 1.00 5.43 16.00) = 99.998% kept HB THR 77 - HD2 PRO 52 10.97 +/- 0.97 0.079% * 0.7985% (0.97 1.00 0.02 0.02) = 0.001% T HA SER 85 - HD2 PRO 52 17.52 +/- 1.07 0.005% * 7.9846% (0.97 10.00 0.02 0.02) = 0.000% HA ASP- 44 - HD2 PRO 52 13.05 +/- 0.43 0.027% * 0.8200% (0.99 1.00 0.02 0.02) = 0.000% T HA ILE 103 - HD2 PRO 52 23.24 +/- 0.39 0.001% * 7.4200% (0.90 10.00 0.02 0.02) = 0.000% HA GLU- 79 - HD2 PRO 52 16.19 +/- 1.12 0.007% * 0.4353% (0.53 1.00 0.02 0.02) = 0.000% T HA THR 39 - HD2 PRO 52 28.88 +/- 0.43 0.000% * 3.7093% (0.45 10.00 0.02 0.02) = 0.000% HA ASP- 86 - HD2 PRO 52 20.64 +/- 0.90 0.002% * 0.4353% (0.53 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HD2 PRO 52 27.28 +/- 1.62 0.000% * 0.3709% (0.45 1.00 0.02 0.02) = 0.000% HA LEU 104 - HD2 PRO 52 24.67 +/- 0.39 0.001% * 0.1277% (0.15 1.00 0.02 0.02) = 0.000% HA MET 11 - HD2 PRO 52 35.82 +/- 3.58 0.000% * 0.8255% (1.00 1.00 0.02 0.02) = 0.000% HA ALA 12 - HD2 PRO 52 33.04 +/- 2.60 0.000% * 0.4684% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.03 A, kept. Peak 2639 (2.33, 3.84, 51.93 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 6.6, residual support = 204.7: O HG2 PRO 52 - HD3 PRO 52 2.73 +/- 0.28 99.096% * 98.9770% (0.90 6.60 204.69) = 99.999% kept HG2 MET 92 - HD3 PRO 52 7.38 +/- 1.58 0.885% * 0.1256% (0.38 0.02 0.02) = 0.001% QG GLU- 114 - HD3 PRO 52 12.90 +/- 1.27 0.012% * 0.1500% (0.45 0.02 0.02) = 0.000% HB2 PRO 58 - HD3 PRO 52 15.10 +/- 0.84 0.004% * 0.1141% (0.34 0.02 0.02) = 0.000% HB2 GLU- 79 - HD3 PRO 52 16.54 +/- 1.23 0.002% * 0.1760% (0.53 0.02 0.02) = 0.000% HG3 GLU- 25 - HD3 PRO 52 30.10 +/- 1.18 0.000% * 0.3316% (0.99 0.02 0.02) = 0.000% HG3 GLU- 36 - HD3 PRO 52 34.75 +/- 0.66 0.000% * 0.1256% (0.38 0.02 0.02) = 0.000% Distance limit 3.22 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 = 204.7: O HG3 PRO 52 - HD3 PRO 52 2.48 +/- 0.28 99.781% * 98.1960% (0.97 1.00 6.60 204.69) = 99.999% kept T HB2 PRO 93 - HD3 PRO 52 7.35 +/- 0.52 0.214% * 0.6105% (0.20 10.00 0.02 0.55) = 0.001% HG2 PRO 58 - HD3 PRO 52 13.09 +/- 0.95 0.005% * 0.2977% (0.97 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HD3 PRO 52 29.45 +/- 2.30 0.000% * 0.2848% (0.92 1.00 0.02 0.02) = 0.000% HB VAL 24 - HD3 PRO 52 24.28 +/- 1.17 0.000% * 0.0769% (0.25 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HD3 PRO 52 28.79 +/- 0.81 0.000% * 0.1623% (0.53 1.00 0.02 0.02) = 0.000% QB GLN 32 - HD3 PRO 52 27.29 +/- 0.80 0.000% * 0.0952% (0.31 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HD3 PRO 52 37.45 +/- 3.16 0.000% * 0.2767% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 2641 (1.85, 3.84, 51.93 ppm): 14 chemical-shift based assignments, quality = 0.566, support = 6.73, residual support = 204.7: O HB3 PRO 52 - HD3 PRO 52 3.92 +/- 0.28 96.048% * 95.8650% (0.57 6.74 204.69) = 99.986% kept HG2 ARG+ 54 - HD3 PRO 52 7.45 +/- 0.44 2.180% * 0.4756% (0.95 0.02 0.02) = 0.011% HB ILE 56 - HD3 PRO 52 8.37 +/- 1.15 1.570% * 0.1254% (0.25 0.02 0.02) = 0.002% HB3 GLN 90 - HD3 PRO 52 12.21 +/- 1.62 0.144% * 0.3843% (0.76 0.02 0.02) = 0.001% QB LYS+ 106 - HD3 PRO 52 15.73 +/- 0.42 0.025% * 0.3253% (0.65 0.02 0.02) = 0.000% QB LYS+ 81 - HD3 PRO 52 16.37 +/- 1.28 0.019% * 0.3454% (0.69 0.02 0.02) = 0.000% HB3 ASP- 105 - HD3 PRO 52 21.46 +/- 0.80 0.004% * 0.4641% (0.92 0.02 0.02) = 0.000% HB ILE 103 - HD3 PRO 52 24.73 +/- 0.75 0.002% * 0.4852% (0.97 0.02 0.02) = 0.000% QB LYS+ 33 - HD3 PRO 52 26.21 +/- 0.68 0.001% * 0.4200% (0.84 0.02 0.02) = 0.000% HG LEU 123 - HD3 PRO 52 25.14 +/- 1.16 0.002% * 0.2847% (0.57 0.02 0.02) = 0.000% HG3 PRO 68 - HD3 PRO 52 28.27 +/- 1.67 0.001% * 0.4928% (0.98 0.02 0.02) = 0.000% HG12 ILE 103 - HD3 PRO 52 24.06 +/- 0.56 0.002% * 0.1552% (0.31 0.02 0.02) = 0.000% HB VAL 41 - HD3 PRO 52 24.73 +/- 0.49 0.002% * 0.0995% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 38 - HD3 PRO 52 34.14 +/- 0.40 0.000% * 0.0776% (0.15 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.18 A, kept. Peak 2642 (8.10, 3.84, 51.93 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 6.08, residual support = 50.7: HN CYS 53 - HD3 PRO 52 3.66 +/- 0.01 99.986% * 99.2996% (0.61 6.08 50.72) = 100.000% kept HN LEU 80 - HD3 PRO 52 16.59 +/- 1.28 0.013% * 0.2022% (0.38 0.02 0.02) = 0.000% HN THR 26 - HD3 PRO 52 26.19 +/- 1.10 0.001% * 0.3485% (0.65 0.02 0.02) = 0.000% HN ALA 34 - HD3 PRO 52 28.29 +/- 0.63 0.000% * 0.1498% (0.28 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 2643 (9.58, 3.84, 51.93 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 3.95, residual support = 16.0: HN GLY 51 - HD3 PRO 52 2.55 +/- 0.53 99.996% * 99.5263% (0.92 3.95 16.00) = 100.000% kept HN VAL 107 - HD3 PRO 52 15.72 +/- 0.47 0.004% * 0.4737% (0.87 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 2644 (7.85, 3.98, 51.93 ppm): 6 chemical-shift based assignments, quality = 0.625, support = 0.02, residual support = 0.0973: HN ARG+ 54 - HD2 PRO 52 4.39 +/- 0.15 86.341% * 16.5352% (0.61 0.02 0.02) = 84.080% kept HN PHE 55 - HD2 PRO 52 6.00 +/- 0.16 13.589% * 19.7962% (0.73 0.02 0.51) = 15.843% kept HN ASP- 62 - HD2 PRO 52 15.67 +/- 0.46 0.043% * 25.1660% (0.92 0.02 0.02) = 0.063% HN ALA 88 - HD2 PRO 52 17.36 +/- 0.81 0.023% * 6.7978% (0.25 0.02 0.02) = 0.009% HN LEU 31 - HD2 PRO 52 24.15 +/- 0.72 0.003% * 26.3097% (0.97 0.02 0.02) = 0.005% HN LYS+ 38 - HD2 PRO 52 31.64 +/- 0.50 0.001% * 5.3951% (0.20 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 16 structures by 0.74 A, eliminated. Peak unassigned. Peak 2645 (8.10, 3.98, 51.93 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 7.2, residual support = 50.7: HN CYS 53 - HD2 PRO 52 2.26 +/- 0.01 99.999% * 99.4081% (0.61 7.20 50.72) = 100.000% kept HN LEU 80 - HD2 PRO 52 15.14 +/- 1.12 0.001% * 0.1709% (0.38 0.02 0.02) = 0.000% HN THR 26 - HD2 PRO 52 24.60 +/- 0.99 0.000% * 0.2945% (0.65 0.02 0.02) = 0.000% HN ALA 34 - HD2 PRO 52 26.69 +/- 0.65 0.000% * 0.1266% (0.28 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 2647 (2.79, 3.34, 34.62 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 1.5, residual support = 8.2: QB CYS 50 - HB3 CYS 53 2.83 +/- 0.84 98.032% * 96.8478% (0.92 1.50 8.20) = 99.973% kept QE LYS+ 74 - HB3 CYS 53 7.01 +/- 0.99 1.869% * 1.3233% (0.95 0.02 0.02) = 0.026% HB3 ASP- 78 - HB3 CYS 53 11.63 +/- 0.92 0.087% * 0.7920% (0.57 0.02 0.02) = 0.001% HB2 PHE 72 - HB3 CYS 53 15.21 +/- 1.10 0.013% * 0.2450% (0.18 0.02 0.02) = 0.000% HB3 ASN 69 - HB3 CYS 53 25.21 +/- 0.80 0.001% * 0.7920% (0.57 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.02 A, kept. Peak 2648 (2.80, 3.83, 34.62 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 1.5, residual support = 8.2: T QB CYS 50 - HB2 CYS 53 2.42 +/- 0.56 99.321% * 99.6254% (0.92 10.00 1.50 8.20) = 99.999% kept QE LYS+ 74 - HB2 CYS 53 7.53 +/- 1.07 0.648% * 0.1291% (0.90 1.00 0.02 0.02) = 0.001% HB3 ASP- 78 - HB2 CYS 53 11.85 +/- 0.93 0.028% * 0.0252% (0.18 1.00 0.02 0.02) = 0.000% HB2 PHE 72 - HB2 CYS 53 15.81 +/- 1.14 0.004% * 0.0815% (0.57 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - HB2 CYS 53 25.84 +/- 0.83 0.000% * 0.1389% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.01 A, kept. Peak 2650 (1.26, 4.17, 63.73 ppm): 10 chemical-shift based assignments, quality = 0.946, support = 0.02, residual support = 0.02: T QG2 ILE 56 - HA CYS 53 2.30 +/- 0.56 99.835% * 41.1882% (0.95 10.00 0.02 0.02) = 99.986% kept QB ALA 91 - HA CYS 53 8.80 +/- 0.59 0.122% * 3.9049% (0.90 1.00 0.02 0.02) = 0.012% HG2 LYS+ 74 - HA CYS 53 9.69 +/- 0.85 0.039% * 1.4852% (0.34 1.00 0.02 0.02) = 0.001% T HG13 ILE 19 - HA CYS 53 18.70 +/- 0.60 0.001% * 24.6510% (0.57 10.00 0.02 0.02) = 0.000% T HG LEU 71 - HA CYS 53 20.35 +/- 1.05 0.001% * 13.4389% (0.31 10.00 0.02 0.02) = 0.000% QB ALA 34 - HA CYS 53 18.45 +/- 0.48 0.001% * 3.4865% (0.80 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HA CYS 53 19.19 +/- 0.59 0.001% * 3.9049% (0.90 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HA CYS 53 18.93 +/- 0.62 0.001% * 1.9521% (0.45 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA CYS 53 24.37 +/- 0.81 0.000% * 1.6341% (0.38 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA CYS 53 30.34 +/- 0.62 0.000% * 4.3541% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 1 structures by 0.04 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2651 (8.10, 4.17, 63.73 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 4.78, residual support = 43.2: O HN CYS 53 - HA CYS 53 2.72 +/- 0.03 99.995% * 99.1108% (0.61 4.78 43.18) = 100.000% kept HN LEU 80 - HA CYS 53 14.80 +/- 0.76 0.004% * 0.2567% (0.38 0.02 0.02) = 0.000% HN THR 26 - HA CYS 53 22.94 +/- 0.55 0.000% * 0.4424% (0.65 0.02 0.02) = 0.000% HN ALA 34 - HA CYS 53 23.22 +/- 0.61 0.000% * 0.1901% (0.28 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 2652 (8.10, 3.83, 34.62 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 4.91, residual support = 43.2: O HN CYS 53 - HB2 CYS 53 2.55 +/- 0.29 99.993% * 99.1351% (0.61 4.91 43.18) = 100.000% kept HN LEU 80 - HB2 CYS 53 13.60 +/- 0.91 0.006% * 0.2497% (0.38 0.02 0.02) = 0.000% HN THR 26 - HB2 CYS 53 22.26 +/- 0.80 0.000% * 0.4303% (0.65 0.02 0.02) = 0.000% HN ALA 34 - HB2 CYS 53 23.93 +/- 0.95 0.000% * 0.1849% (0.28 0.02 0.02) = 0.000% Distance limit 3.92 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 = 28.9: HN ARG+ 54 - HB2 CYS 53 3.22 +/- 0.28 94.361% * 98.9336% (0.97 5.22 28.89) = 99.993% kept HN PHE 55 - HB2 CYS 53 5.20 +/- 0.19 5.606% * 0.1211% (0.31 0.02 0.02) = 0.007% HN ASP- 62 - HB2 CYS 53 12.47 +/- 0.86 0.031% * 0.3712% (0.95 0.02 0.02) = 0.000% HN LEU 31 - HB2 CYS 53 21.63 +/- 0.96 0.001% * 0.3519% (0.90 0.02 0.02) = 0.000% HN LYS+ 38 - HB2 CYS 53 28.95 +/- 0.90 0.000% * 0.2222% (0.57 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.01 A, kept. Peak 2654 (7.87, 3.34, 34.62 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 5.07, residual support = 28.9: HN ARG+ 54 - HB3 CYS 53 4.06 +/- 0.22 99.840% * 99.1257% (0.87 5.07 28.89) = 100.000% kept HN ASP- 62 - HB3 CYS 53 12.26 +/- 0.87 0.153% * 0.2372% (0.53 0.02 0.02) = 0.000% HN LEU 31 - HB3 CYS 53 20.68 +/- 0.77 0.006% * 0.2021% (0.45 0.02 0.02) = 0.000% HN LYS+ 38 - HB3 CYS 53 28.01 +/- 0.67 0.001% * 0.4350% (0.97 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.14 A, kept. Peak 2655 (1.61, 3.34, 43.59 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 4.73, residual support = 160.7: O T HG3 ARG+ 54 - HD2 ARG+ 54 2.91 +/- 0.13 92.207% * 99.8484% (0.87 10.00 4.73 160.75) = 99.998% kept QB ALA 57 - HD2 ARG+ 54 5.13 +/- 1.13 7.790% * 0.0228% (0.20 1.00 0.02 0.02) = 0.002% HD3 LYS+ 111 - HD2 ARG+ 54 17.11 +/- 0.81 0.002% * 0.0256% (0.22 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HD2 ARG+ 54 24.08 +/- 1.88 0.000% * 0.0516% (0.45 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - HD2 ARG+ 54 26.36 +/- 2.17 0.000% * 0.0516% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.31 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 = 3.59, residual support = 160.7: O T HD2 ARG+ 54 - HD3 ARG+ 54 1.75 +/- 0.00 99.935% * 99.6886% (0.87 10.00 3.59 160.75) = 100.000% kept QB PHE 55 - HD3 ARG+ 54 6.84 +/- 0.89 0.053% * 0.0559% (0.49 1.00 0.02 2.34) = 0.000% HB3 CYS 53 - HD3 ARG+ 54 8.23 +/- 0.52 0.010% * 0.0920% (0.80 1.00 0.02 28.89) = 0.000% HD3 PRO 93 - HD3 ARG+ 54 11.18 +/- 0.57 0.002% * 0.0697% (0.61 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HD3 ARG+ 54 12.92 +/- 1.24 0.001% * 0.0287% (0.25 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HD3 ARG+ 54 23.50 +/- 2.31 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 = 3.59, residual support = 160.7: O T HD3 ARG+ 54 - HD2 ARG+ 54 1.75 +/- 0.00 100.000% * 99.9131% (1.00 10.00 3.59 160.75) = 100.000% kept HB3 HIS 22 - HD2 ARG+ 54 23.55 +/- 2.03 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 = 160.7: O T HG3 ARG+ 54 - HD3 ARG+ 54 2.60 +/- 0.25 94.488% * 99.8484% (0.87 10.00 3.74 160.75) = 99.999% kept QB ALA 57 - HD3 ARG+ 54 5.56 +/- 1.36 5.511% * 0.0228% (0.20 1.00 0.02 0.02) = 0.001% HD3 LYS+ 111 - HD3 ARG+ 54 17.83 +/- 1.30 0.001% * 0.0256% (0.22 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HD3 ARG+ 54 24.88 +/- 1.98 0.000% * 0.0516% (0.45 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - HD3 ARG+ 54 26.27 +/- 2.30 0.000% * 0.0516% (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 2659 (1.88, 3.25, 43.59 ppm): 13 chemical-shift based assignments, quality = 0.487, support = 3.89, residual support = 160.7: O T HG2 ARG+ 54 - HD3 ARG+ 54 2.54 +/- 0.28 99.925% * 97.6350% (0.49 10.00 3.89 160.75) = 100.000% kept HB ILE 56 - HD3 ARG+ 54 9.84 +/- 0.61 0.039% * 0.1988% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HD3 ARG+ 54 10.60 +/- 1.75 0.028% * 0.0825% (0.41 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HD3 ARG+ 54 14.91 +/- 1.44 0.006% * 0.1217% (0.61 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HD3 ARG+ 54 19.20 +/- 1.15 0.001% * 0.1457% (0.73 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HD3 ARG+ 54 19.39 +/- 0.96 0.001% * 0.1675% (0.84 1.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HD3 ARG+ 54 25.55 +/- 2.57 0.000% * 0.8246% (0.41 10.00 0.02 0.02) = 0.000% QB LYS+ 81 - HD3 ARG+ 54 20.37 +/- 0.92 0.000% * 0.1606% (0.80 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HD3 ARG+ 54 24.71 +/- 2.10 0.000% * 0.1533% (0.76 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HD3 ARG+ 54 23.58 +/- 1.01 0.000% * 0.1055% (0.53 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HD3 ARG+ 54 25.91 +/- 1.95 0.000% * 0.1298% (0.65 1.00 0.02 0.02) = 0.000% HB ILE 103 - HD3 ARG+ 54 28.47 +/- 1.14 0.000% * 0.0899% (0.45 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HD3 ARG+ 54 34.46 +/- 1.83 0.000% * 0.1852% (0.92 1.00 0.02 0.02) = 0.000% Distance limit 3.38 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 = 4.06, residual support = 160.7: O HB2 ARG+ 54 - HD3 ARG+ 54 3.33 +/- 0.29 99.845% * 95.5966% (0.73 4.06 160.75) = 100.000% kept HB2 PRO 93 - HD3 ARG+ 54 10.54 +/- 0.76 0.129% * 0.2664% (0.41 0.02 0.02) = 0.000% HB ILE 119 - HD3 ARG+ 54 18.74 +/- 1.17 0.004% * 0.6253% (0.97 0.02 0.02) = 0.000% HB VAL 108 - HD3 ARG+ 54 18.82 +/- 0.95 0.004% * 0.5188% (0.80 0.02 0.02) = 0.000% HB2 LYS+ 111 - HD3 ARG+ 54 16.55 +/- 1.10 0.008% * 0.2210% (0.34 0.02 0.02) = 0.000% HB2 GLN 17 - HD3 ARG+ 54 18.04 +/- 2.45 0.007% * 0.1801% (0.28 0.02 0.02) = 0.000% HB2 GLN 30 - HD3 ARG+ 54 24.69 +/- 2.21 0.001% * 0.6253% (0.97 0.02 0.02) = 0.000% HG3 GLN 30 - HD3 ARG+ 54 25.35 +/- 2.28 0.001% * 0.6253% (0.97 0.02 0.02) = 0.000% HB3 PRO 68 - HD3 ARG+ 54 24.86 +/- 1.99 0.001% * 0.4191% (0.65 0.02 0.02) = 0.000% QB GLU- 15 - HD3 ARG+ 54 22.83 +/- 2.19 0.001% * 0.1801% (0.28 0.02 0.02) = 0.000% HB3 GLU- 100 - HD3 ARG+ 54 34.30 +/- 1.75 0.000% * 0.6422% (0.99 0.02 0.02) = 0.000% HB3 GLU- 25 - HD3 ARG+ 54 29.88 +/- 1.79 0.000% * 0.1000% (0.15 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 2661 (1.86, 1.60, 27.63 ppm): 14 chemical-shift based assignments, quality = 0.923, support = 4.97, residual support = 160.7: O T HG2 ARG+ 54 - HG3 ARG+ 54 1.75 +/- 0.00 99.966% * 97.1361% (0.92 10.00 4.97 160.75) = 100.000% kept HB ILE 56 - HG3 ARG+ 54 8.69 +/- 0.86 0.009% * 0.0681% (0.65 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 ARG+ 54 7.73 +/- 1.07 0.024% * 0.0208% (0.20 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG3 ARG+ 54 13.18 +/- 1.47 0.001% * 0.0208% (0.20 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 ARG+ 54 17.56 +/- 1.31 0.000% * 0.1052% (1.00 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HG3 ARG+ 54 25.73 +/- 1.21 0.000% * 1.0430% (0.99 10.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HG3 ARG+ 54 25.84 +/- 1.74 0.000% * 0.9128% (0.87 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG3 ARG+ 54 18.32 +/- 0.80 0.000% * 0.1031% (0.98 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 ARG+ 54 19.30 +/- 0.80 0.000% * 0.1043% (0.99 1.00 0.02 0.02) = 0.000% T HG LEU 123 - HG3 ARG+ 54 23.57 +/- 1.18 0.000% * 0.2082% (0.20 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 ARG+ 54 22.77 +/- 1.00 0.000% * 0.0995% (0.95 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG3 ARG+ 54 27.40 +/- 0.99 0.000% * 0.0944% (0.90 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 ARG+ 54 24.31 +/- 1.30 0.000% * 0.0325% (0.31 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 ARG+ 54 34.13 +/- 1.03 0.000% * 0.0512% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.47 A violated in 0 structures by 0.00 A, kept. Peak 2662 (2.03, 1.60, 27.63 ppm): 13 chemical-shift based assignments, quality = 0.309, support = 5.15, residual support = 160.7: O HB2 ARG+ 54 - HG3 ARG+ 54 2.69 +/- 0.15 99.989% * 91.7724% (0.31 5.15 160.75) = 100.000% kept HB2 LYS+ 111 - HG3 ARG+ 54 15.37 +/- 1.23 0.003% * 0.8820% (0.76 0.02 0.02) = 0.000% HB2 GLN 17 - HG3 ARG+ 54 18.58 +/- 1.76 0.001% * 0.7927% (0.69 0.02 0.02) = 0.000% HB ILE 119 - HG3 ARG+ 54 18.48 +/- 0.98 0.001% * 0.7000% (0.61 0.02 0.02) = 0.000% HB VAL 108 - HG3 ARG+ 54 17.36 +/- 1.03 0.002% * 0.4331% (0.38 0.02 0.02) = 0.000% QB GLU- 114 - HG3 ARG+ 54 15.67 +/- 1.10 0.003% * 0.2284% (0.20 0.02 0.02) = 0.000% QB GLU- 15 - HG3 ARG+ 54 23.22 +/- 1.46 0.000% * 0.7927% (0.69 0.02 0.02) = 0.000% HG3 GLN 30 - HG3 ARG+ 54 25.09 +/- 1.54 0.000% * 1.0350% (0.90 0.02 0.02) = 0.000% HB3 PRO 68 - HG3 ARG+ 54 25.27 +/- 1.52 0.000% * 1.1312% (0.98 0.02 0.02) = 0.000% HB2 GLN 30 - HG3 ARG+ 54 24.40 +/- 1.39 0.000% * 0.7000% (0.61 0.02 0.02) = 0.000% HB ILE 19 - HG3 ARG+ 54 20.73 +/- 1.38 0.001% * 0.1781% (0.15 0.02 0.02) = 0.000% HB3 GLU- 25 - HG3 ARG+ 54 29.29 +/- 1.23 0.000% * 0.5617% (0.49 0.02 0.02) = 0.000% HB3 GLU- 100 - HG3 ARG+ 54 33.74 +/- 1.29 0.000% * 0.7927% (0.69 0.02 0.02) = 0.000% Distance limit 3.15 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 = 160.7: O HA ARG+ 54 - HG3 ARG+ 54 3.42 +/- 0.43 99.976% * 98.2231% (1.00 4.76 160.75) = 100.000% kept HA LEU 115 - HG3 ARG+ 54 16.06 +/- 1.13 0.014% * 0.2502% (0.61 0.02 0.02) = 0.000% HA LYS+ 81 - HG3 ARG+ 54 19.75 +/- 0.87 0.003% * 0.2668% (0.65 0.02 0.02) = 0.000% HA GLU- 114 - HG3 ARG+ 54 18.66 +/- 1.17 0.006% * 0.0722% (0.18 0.02 0.02) = 0.000% HA ASN 28 - HG3 ARG+ 54 26.44 +/- 1.10 0.001% * 0.2668% (0.65 0.02 0.02) = 0.000% HA ALA 124 - HG3 ARG+ 54 29.27 +/- 1.31 0.000% * 0.4043% (0.98 0.02 0.02) = 0.000% HA ALA 34 - HG3 ARG+ 54 28.89 +/- 1.16 0.000% * 0.1849% (0.45 0.02 0.02) = 0.000% HA1 GLY 101 - HG3 ARG+ 54 31.53 +/- 2.03 0.000% * 0.1147% (0.28 0.02 0.02) = 0.000% HA GLU- 36 - HG3 ARG+ 54 35.00 +/- 1.16 0.000% * 0.2170% (0.53 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.07 A, kept. Peak 2665 (3.26, 1.60, 27.63 ppm): 2 chemical-shift based assignments, quality = 0.764, support = 3.74, residual support = 160.7: O T HD3 ARG+ 54 - HG3 ARG+ 54 2.60 +/- 0.25 100.000% * 99.9462% (0.76 10.00 3.74 160.75) = 100.000% kept HB3 HIS 22 - HG3 ARG+ 54 22.71 +/- 1.89 0.000% * 0.0538% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.28 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 = 0.861, support = 4.69, residual support = 159.5: O T HD2 ARG+ 54 - HG3 ARG+ 54 2.91 +/- 0.13 92.393% * 90.1168% (0.87 10.00 4.73 160.75) = 99.209% kept QB PHE 55 - HG3 ARG+ 54 5.77 +/- 1.10 6.876% * 9.6523% (0.49 1.00 3.82 2.34) = 0.791% HB3 CYS 53 - HG3 ARG+ 54 6.86 +/- 0.41 0.619% * 0.0832% (0.80 1.00 0.02 28.89) = 0.001% HD3 PRO 93 - HG3 ARG+ 54 9.47 +/- 0.71 0.094% * 0.0630% (0.61 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HG3 ARG+ 54 12.46 +/- 1.12 0.017% * 0.0259% (0.25 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HG3 ARG+ 54 23.79 +/- 1.37 0.000% * 0.0588% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 2667 (7.87, 1.60, 27.63 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 6.52, residual support = 160.7: HN ARG+ 54 - HG3 ARG+ 54 3.43 +/- 0.50 99.962% * 99.3192% (0.87 6.52 160.75) = 100.000% kept HN ASP- 62 - HG3 ARG+ 54 13.83 +/- 0.99 0.037% * 0.1847% (0.53 0.02 0.02) = 0.000% HN LEU 31 - HG3 ARG+ 54 26.31 +/- 1.24 0.001% * 0.1574% (0.45 0.02 0.02) = 0.000% HN LYS+ 38 - HG3 ARG+ 54 33.09 +/- 1.11 0.000% * 0.3387% (0.97 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.01 A, kept. Peak 2668 (1.61, 1.86, 27.63 ppm): 10 chemical-shift based assignments, quality = 0.867, support = 4.97, residual support = 160.7: O T HG3 ARG+ 54 - HG2 ARG+ 54 1.75 +/- 0.00 99.590% * 98.1061% (0.87 10.00 4.97 160.75) = 100.000% kept QB ALA 57 - HG2 ARG+ 54 4.74 +/- 0.73 0.396% * 0.0224% (0.20 1.00 0.02 0.02) = 0.000% T HB3 LEU 123 - HG3 PRO 68 9.83 +/- 2.43 0.013% * 0.1353% (0.12 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 PRO 68 14.15 +/- 2.03 0.001% * 0.1353% (0.12 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG2 ARG+ 54 16.56 +/- 1.22 0.000% * 0.2518% (0.22 10.00 0.02 0.02) = 0.000% T HB3 LEU 123 - HG2 ARG+ 54 23.94 +/- 1.68 0.000% * 0.5071% (0.45 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG2 ARG+ 54 25.13 +/- 1.88 0.000% * 0.5071% (0.45 10.00 0.02 0.02) = 0.000% T HG3 ARG+ 54 - HG3 PRO 68 25.84 +/- 1.74 0.000% * 0.2618% (0.23 10.00 0.02 0.02) = 0.000% QB ALA 57 - HG3 PRO 68 16.01 +/- 1.05 0.000% * 0.0060% (0.05 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 PRO 68 25.88 +/- 2.54 0.000% * 0.0672% (0.06 10.00 0.02 0.02) = 0.000% Distance limit 2.46 A violated in 0 structures by 0.00 A, kept. Peak 2669 (2.02, 1.86, 27.63 ppm): 24 chemical-shift based assignments, quality = 0.142, support = 2.89, residual support = 35.6: O HG2 PRO 68 - HG3 PRO 68 1.75 +/- 0.00 93.428% * 17.6872% (0.12 1.00 2.35 35.55) = 78.587% kept O HB3 PRO 68 - HG3 PRO 68 2.83 +/- 0.26 6.558% * 68.6625% (0.22 1.00 4.90 35.55) = 21.413% kept QB GLU- 15 - HG3 PRO 68 8.79 +/- 1.54 0.010% * 0.3351% (0.27 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG3 PRO 68 12.64 +/- 1.78 0.001% * 0.3351% (0.27 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG2 ARG+ 54 15.21 +/- 1.07 0.000% * 1.2557% (1.00 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG2 ARG+ 54 15.33 +/- 0.91 0.000% * 0.7633% (0.61 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG2 ARG+ 54 17.41 +/- 1.67 0.000% * 1.2557% (1.00 1.00 0.02 0.02) = 0.000% HB ILE 119 - HG3 PRO 68 13.22 +/- 2.62 0.001% * 0.0665% (0.05 1.00 0.02 0.02) = 0.000% HB ILE 19 - HG3 PRO 68 13.99 +/- 0.47 0.000% * 0.1767% (0.14 1.00 0.02 0.02) = 0.000% T HB2 GLN 30 - HG2 ARG+ 54 23.30 +/- 1.69 0.000% * 2.4906% (0.20 10.00 0.02 0.02) = 0.000% HB ILE 19 - HG2 ARG+ 54 19.57 +/- 1.55 0.000% * 0.6621% (0.53 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG2 ARG+ 54 22.14 +/- 1.34 0.000% * 1.2557% (1.00 1.00 0.02 0.02) = 0.000% HB ILE 119 - HG2 ARG+ 54 17.72 +/- 0.92 0.000% * 0.2491% (0.20 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG3 PRO 68 18.42 +/- 2.60 0.000% * 0.2037% (0.16 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG2 ARG+ 54 24.17 +/- 1.30 0.000% * 1.0512% (0.84 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HG3 PRO 68 17.94 +/- 0.90 0.000% * 0.1506% (0.12 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG3 PRO 68 17.07 +/- 1.58 0.000% * 0.0837% (0.07 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG3 PRO 68 16.18 +/- 0.87 0.000% * 0.0665% (0.05 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG2 ARG+ 54 23.95 +/- 1.67 0.000% * 0.5642% (0.45 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HG2 ARG+ 54 24.00 +/- 1.84 0.000% * 0.5642% (0.45 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG3 PRO 68 23.02 +/- 2.36 0.000% * 0.3351% (0.27 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG2 ARG+ 54 28.42 +/- 1.60 0.000% * 1.1617% (0.92 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG3 PRO 68 27.24 +/- 0.91 0.000% * 0.3100% (0.25 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG2 ARG+ 54 32.74 +/- 1.26 0.000% * 0.3138% (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 = 0.832, support = 4.67, residual support = 154.4: O T HD2 ARG+ 54 - HG2 ARG+ 54 2.81 +/- 0.16 46.988% * 86.9703% (0.87 10.00 4.70 160.75) = 95.162% kept O HD3 PRO 68 - HG3 PRO 68 2.79 +/- 0.24 49.023% * 3.6139% (0.15 1.00 4.77 35.55) = 4.126% kept QB PHE 55 - HG2 ARG+ 54 5.80 +/- 1.09 3.431% * 8.9035% (0.49 1.00 3.65 2.34) = 0.711% HB3 CYS 53 - HG2 ARG+ 54 6.19 +/- 0.67 0.504% * 0.0803% (0.80 1.00 0.02 28.89) = 0.001% HD3 PRO 93 - HG2 ARG+ 54 9.28 +/- 0.72 0.040% * 0.0608% (0.61 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HG2 ARG+ 54 11.57 +/- 0.89 0.010% * 0.0250% (0.25 1.00 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HG3 PRO 68 25.04 +/- 2.36 0.000% * 0.2321% (0.23 10.00 0.02 0.02) = 0.000% HB2 PHE 59 - HG3 PRO 68 15.44 +/- 2.02 0.003% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HG2 ARG+ 54 22.70 +/- 1.51 0.000% * 0.0568% (0.57 1.00 0.02 0.02) = 0.000% QB PHE 55 - HG3 PRO 68 20.86 +/- 1.38 0.000% * 0.0130% (0.13 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HG3 PRO 68 23.23 +/- 1.50 0.000% * 0.0214% (0.21 1.00 0.02 0.02) = 0.000% HD3 PRO 93 - HG3 PRO 68 25.31 +/- 1.77 0.000% * 0.0162% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 2671 (3.27, 1.86, 27.63 ppm): 2 chemical-shift based assignments, quality = 0.309, support = 3.89, residual support = 160.7: O T HD3 ARG+ 54 - HG2 ARG+ 54 2.54 +/- 0.28 100.000% * 99.7339% (0.31 10.00 3.89 160.75) = 100.000% kept T HD3 ARG+ 54 - HG3 PRO 68 25.55 +/- 2.57 0.000% * 0.2661% (0.08 10.00 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 2672 (4.11, 1.86, 27.63 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.74, residual support = 160.7: O T HA ARG+ 54 - HG2 ARG+ 54 2.47 +/- 0.49 99.938% * 97.8074% (1.00 10.00 4.74 160.75) = 100.000% kept T HA LEU 115 - HG2 ARG+ 54 15.42 +/- 1.00 0.006% * 0.5932% (0.61 10.00 0.02 0.02) = 0.000% HA ALA 124 - HG3 PRO 68 10.30 +/- 2.12 0.041% * 0.0256% (0.26 1.00 0.02 0.02) = 0.000% T HA LYS+ 81 - HG2 ARG+ 54 19.27 +/- 1.35 0.001% * 0.6327% (0.65 10.00 0.02 0.02) = 0.000% T HA LEU 115 - HG3 PRO 68 16.50 +/- 2.59 0.002% * 0.1583% (0.16 10.00 0.02 0.02) = 0.000% HA ALA 34 - HG3 PRO 68 13.17 +/- 0.81 0.007% * 0.0117% (0.12 1.00 0.02 0.02) = 0.000% T HA ARG+ 54 - HG3 PRO 68 22.82 +/- 1.64 0.000% * 0.2610% (0.27 10.00 0.02 0.02) = 0.000% HA GLU- 114 - HG2 ARG+ 54 18.26 +/- 1.05 0.002% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HG3 PRO 68 18.63 +/- 0.67 0.001% * 0.0137% (0.14 1.00 0.02 0.02) = 0.000% HA ALA 124 - HG2 ARG+ 54 28.36 +/- 1.29 0.000% * 0.0959% (0.98 1.00 0.02 0.02) = 0.000% T HA LYS+ 81 - HG3 PRO 68 29.24 +/- 1.31 0.000% * 0.1688% (0.17 10.00 0.02 0.02) = 0.000% HA ASN 28 - HG2 ARG+ 54 25.47 +/- 1.52 0.000% * 0.0633% (0.65 1.00 0.02 0.02) = 0.000% HA ASN 28 - HG3 PRO 68 21.17 +/- 0.90 0.000% * 0.0169% (0.17 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HG3 PRO 68 19.18 +/- 2.22 0.001% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HA ALA 34 - HG2 ARG+ 54 27.78 +/- 1.32 0.000% * 0.0439% (0.45 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HG3 PRO 68 20.05 +/- 2.73 0.001% * 0.0046% (0.05 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HG2 ARG+ 54 30.60 +/- 2.17 0.000% * 0.0272% (0.28 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HG2 ARG+ 54 33.89 +/- 1.36 0.000% * 0.0515% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.70 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 = 6.44, residual support = 160.7: HN ARG+ 54 - HG2 ARG+ 54 3.20 +/- 0.30 99.909% * 99.0466% (0.87 6.44 160.75) = 100.000% kept HN ASP- 62 - HG2 ARG+ 54 12.78 +/- 0.93 0.033% * 0.1866% (0.53 0.02 0.02) = 0.000% HN ASP- 62 - HG3 PRO 68 12.33 +/- 1.19 0.044% * 0.0498% (0.14 0.02 0.02) = 0.000% HN LYS+ 38 - HG3 PRO 68 15.38 +/- 0.77 0.009% * 0.0913% (0.26 0.02 0.02) = 0.000% HN LEU 31 - HG3 PRO 68 18.48 +/- 0.81 0.003% * 0.0424% (0.12 0.02 0.02) = 0.000% HN LEU 31 - HG2 ARG+ 54 25.27 +/- 1.56 0.000% * 0.1590% (0.45 0.02 0.02) = 0.000% HN ARG+ 54 - HG3 PRO 68 24.37 +/- 1.57 0.001% * 0.0821% (0.23 0.02 0.02) = 0.000% HN LYS+ 38 - HG2 ARG+ 54 31.99 +/- 1.26 0.000% * 0.3422% (0.97 0.02 0.02) = 0.000% Distance limit 3.39 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 = 0.958, support = 0.0199, residual support = 0.0199: QB ALA 57 - HB3 ARG+ 54 5.24 +/- 0.60 99.073% * 19.4000% (0.97 0.02 0.02) = 99.318% kept HD2 LYS+ 74 - HB3 ARG+ 54 13.02 +/- 0.87 0.452% * 14.5972% (0.73 0.02 0.02) = 0.341% HD3 LYS+ 111 - HB3 ARG+ 54 15.06 +/- 0.86 0.283% * 19.7041% (0.98 0.02 0.02) = 0.288% QD LYS+ 65 - HB3 ARG+ 54 15.80 +/- 1.16 0.145% * 3.5205% (0.18 0.02 0.02) = 0.026% HB3 LEU 123 - HB3 ARG+ 54 23.75 +/- 1.39 0.013% * 19.4000% (0.97 0.02 0.02) = 0.013% QD LYS+ 33 - HB3 ARG+ 54 26.00 +/- 1.66 0.007% * 19.4000% (0.97 0.02 0.02) = 0.007% HB2 LYS+ 121 - HB3 ARG+ 54 21.17 +/- 0.61 0.027% * 3.9782% (0.20 0.02 0.02) = 0.005% Distance limit 2.97 A violated in 20 structures by 2.27 A, eliminated. Peak unassigned. Peak 2675 (7.87, 1.95, 30.44 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 4.46, residual support = 160.7: O HN ARG+ 54 - HB3 ARG+ 54 2.35 +/- 0.49 99.991% * 99.0073% (0.87 4.46 160.75) = 100.000% kept HN ASP- 62 - HB3 ARG+ 54 13.16 +/- 0.73 0.009% * 0.2693% (0.53 0.02 0.02) = 0.000% HN LEU 31 - HB3 ARG+ 54 26.05 +/- 1.07 0.000% * 0.2295% (0.45 0.02 0.02) = 0.000% HN LYS+ 38 - HB3 ARG+ 54 32.59 +/- 0.92 0.000% * 0.4939% (0.97 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.04 A, kept. Peak 2676 (7.87, 2.05, 30.44 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 6.47, residual support = 160.7: O HN ARG+ 54 - HB2 ARG+ 54 3.23 +/- 0.43 99.919% * 99.0742% (0.87 6.47 160.75) = 100.000% kept HN ASP- 62 - HB2 ARG+ 54 12.65 +/- 0.90 0.038% * 0.1856% (0.53 0.02 0.02) = 0.000% HN LEU 31 - HB2 GLU- 14 14.92 +/- 2.44 0.024% * 0.0233% (0.07 0.02 0.02) = 0.000% HN LYS+ 38 - HB2 GLU- 14 16.95 +/- 2.26 0.008% * 0.0501% (0.14 0.02 0.02) = 0.000% HN ASP- 62 - HB2 GLU- 14 17.60 +/- 1.44 0.005% * 0.0273% (0.08 0.02 0.02) = 0.000% HN LYS+ 38 - HG2 MET 11 22.36 +/- 4.13 0.002% * 0.0329% (0.09 0.02 0.02) = 0.000% HN LEU 31 - HB2 ARG+ 54 26.39 +/- 1.12 0.000% * 0.1582% (0.45 0.02 0.02) = 0.000% HN LYS+ 38 - HB2 ARG+ 54 32.66 +/- 1.02 0.000% * 0.3405% (0.97 0.02 0.02) = 0.000% HN ARG+ 54 - HB2 GLU- 14 25.72 +/- 1.95 0.001% * 0.0450% (0.13 0.02 0.02) = 0.000% HN ASP- 62 - HG2 MET 11 23.91 +/- 2.79 0.001% * 0.0179% (0.05 0.02 0.02) = 0.000% HN LEU 31 - HG2 MET 11 23.66 +/- 3.47 0.001% * 0.0153% (0.04 0.02 0.02) = 0.000% HN ARG+ 54 - HG2 MET 11 33.28 +/- 2.80 0.000% * 0.0296% (0.08 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.18 A, kept. Peak 2677 (7.27, 4.11, 59.18 ppm): 10 chemical-shift based assignments, quality = 0.246, support = 1.5, residual support = 24.4: QE PHE 59 - HA LEU 115 2.70 +/- 0.45 98.773% * 83.3682% (0.25 1.50 24.42) = 99.981% kept QD PHE 60 - HA ARG+ 54 8.21 +/- 0.92 0.267% * 2.5542% (0.57 0.02 0.02) = 0.008% HN PHE 59 - HA LEU 115 6.81 +/- 0.55 0.623% * 0.5707% (0.13 0.02 24.42) = 0.004% HN PHE 59 - HA ARG+ 54 8.42 +/- 0.71 0.149% * 1.8547% (0.41 0.02 0.02) = 0.003% QD PHE 60 - HA LEU 115 8.78 +/- 1.05 0.147% * 0.7859% (0.17 0.02 0.02) = 0.001% QE PHE 59 - HA ARG+ 54 12.20 +/- 0.56 0.016% * 3.6125% (0.80 0.02 0.02) = 0.001% HN LYS+ 66 - HA LEU 115 12.07 +/- 0.58 0.020% * 1.3607% (0.30 0.02 0.02) = 0.000% HN LYS+ 66 - HA ARG+ 54 16.38 +/- 0.65 0.003% * 4.4221% (0.98 0.02 0.02) = 0.000% HN LYS+ 81 - HA ARG+ 54 19.69 +/- 0.89 0.001% * 1.1249% (0.25 0.02 0.02) = 0.000% HN LYS+ 81 - HA LEU 115 23.39 +/- 0.58 0.000% * 0.3461% (0.08 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 2678 (7.86, 4.11, 59.18 ppm): 10 chemical-shift based assignments, quality = 0.944, support = 6.28, residual support = 155.7: O HN ARG+ 54 - HA ARG+ 54 2.74 +/- 0.04 82.540% * 85.5581% (0.97 6.38 160.75) = 96.797% kept O HN PHE 55 - HA ARG+ 54 3.55 +/- 0.02 17.364% * 13.4576% (0.31 3.14 2.34) = 3.203% kept HN ASP- 62 - HA ARG+ 54 10.81 +/- 0.72 0.024% * 0.2629% (0.95 0.02 0.02) = 0.000% HN ASP- 62 - HA LEU 115 9.51 +/- 0.50 0.050% * 0.0809% (0.29 0.02 0.02) = 0.000% HN ARG+ 54 - HA LEU 115 13.52 +/- 0.63 0.006% * 0.0825% (0.30 0.02 0.02) = 0.000% HN PHE 55 - HA LEU 115 11.63 +/- 0.73 0.015% * 0.0264% (0.09 0.02 0.02) = 0.000% HN LEU 31 - HA ARG+ 54 23.87 +/- 1.32 0.000% * 0.2492% (0.90 0.02 0.02) = 0.000% HN LEU 31 - HA LEU 115 20.69 +/- 0.59 0.000% * 0.0767% (0.28 0.02 0.02) = 0.000% HN LYS+ 38 - HA LEU 115 23.13 +/- 0.42 0.000% * 0.0484% (0.17 0.02 0.02) = 0.000% HN LYS+ 38 - HA ARG+ 54 30.25 +/- 1.16 0.000% * 0.1573% (0.57 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 2679 (7.61, 3.33, 38.95 ppm): 7 chemical-shift based assignments, quality = 0.566, support = 4.28, residual support = 15.5: HN ILE 56 - QB PHE 55 2.88 +/- 0.30 98.890% * 97.4388% (0.57 4.28 15.52) = 99.998% kept HN LYS+ 111 - QB PHE 55 6.39 +/- 0.86 1.010% * 0.1792% (0.22 0.02 0.02) = 0.002% HN LEU 63 - QB PHE 55 11.49 +/- 0.44 0.030% * 0.5529% (0.69 0.02 0.02) = 0.000% QE PHE 60 - QB PHE 55 10.20 +/- 1.31 0.066% * 0.2007% (0.25 0.02 0.02) = 0.000% HZ2 TRP 87 - QB PHE 55 19.63 +/- 0.93 0.001% * 0.6723% (0.84 0.02 0.02) = 0.000% HD21 ASN 28 - QB PHE 55 22.95 +/- 0.89 0.000% * 0.7768% (0.97 0.02 0.02) = 0.000% HN ALA 84 - QB PHE 55 18.61 +/- 0.84 0.001% * 0.1792% (0.22 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 2680 (7.85, 3.33, 38.95 ppm): 6 chemical-shift based assignments, quality = 0.725, support = 2.96, residual support = 18.9: O HN PHE 55 - QB PHE 55 2.07 +/- 0.06 98.723% * 50.1701% (0.73 2.95 19.13) = 98.765% kept HN ARG+ 54 - QB PHE 55 4.29 +/- 0.11 1.270% * 48.7358% (0.61 3.43 2.34) = 1.235% kept HN ASP- 62 - QB PHE 55 10.44 +/- 0.45 0.006% * 0.4325% (0.92 0.02 0.02) = 0.000% HN LEU 31 - QB PHE 55 22.88 +/- 0.72 0.000% * 0.4521% (0.97 0.02 0.02) = 0.000% HN ALA 88 - QB PHE 55 19.35 +/- 1.06 0.000% * 0.1168% (0.25 0.02 0.02) = 0.000% HN LYS+ 38 - QB PHE 55 27.67 +/- 0.60 0.000% * 0.0927% (0.20 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 2681 (7.29, 3.33, 38.95 ppm): 4 chemical-shift based assignments, quality = 0.877, support = 0.0198, residual support = 0.0198: QD PHE 60 - QB PHE 55 8.79 +/- 0.97 94.003% * 36.5548% (0.90 0.02 0.02) = 96.896% kept HN LYS+ 66 - QB PHE 55 15.27 +/- 0.50 4.219% * 16.7569% (0.41 0.02 0.02) = 1.994% kept HN LYS+ 81 - QB PHE 55 19.85 +/- 0.69 0.826% * 40.3993% (0.99 0.02 0.02) = 0.941% HE3 TRP 27 - QB PHE 55 19.52 +/- 0.70 0.951% * 6.2891% (0.15 0.02 0.02) = 0.169% Distance limit 3.13 A violated in 20 structures by 5.59 A, eliminated. Peak unassigned. Peak 2682 (7.61, 1.88, 41.57 ppm): 5 chemical-shift based assignments, quality = 0.249, support = 6.0, residual support = 116.9: O HN ILE 56 - HB ILE 56 2.43 +/- 0.31 99.765% * 96.3235% (0.25 6.00 116.91) = 99.998% kept QE PHE 60 - HB ILE 56 8.29 +/- 1.88 0.183% * 0.7295% (0.57 0.02 0.02) = 0.001% HN LEU 63 - HB ILE 56 10.29 +/- 0.60 0.051% * 0.4395% (0.34 0.02 0.02) = 0.000% HZ2 TRP 87 - HB ILE 56 18.02 +/- 1.05 0.001% * 1.2885% (1.00 0.02 0.02) = 0.000% HD21 ASN 28 - HB ILE 56 21.89 +/- 0.98 0.000% * 1.2189% (0.95 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 1 structures by 0.03 A, kept. Peak 2683 (7.34, 1.88, 41.57 ppm): 8 chemical-shift based assignments, quality = 0.594, support = 1.88, residual support = 9.27: QD PHE 55 - HB ILE 56 4.50 +/- 0.69 42.385% * 61.5167% (0.41 2.73 15.52) = 56.916% kept QE PHE 95 - HB ILE 56 4.17 +/- 0.35 57.495% * 34.3265% (0.84 0.75 1.02) = 43.082% kept HD1 TRP 49 - HB ILE 56 13.32 +/- 2.16 0.085% * 0.8375% (0.76 0.02 0.02) = 0.002% HN LEU 67 - HB ILE 56 16.00 +/- 0.67 0.017% * 1.0862% (0.99 0.02 0.02) = 0.000% HD2 HIS 22 - HB ILE 56 19.94 +/- 1.72 0.005% * 0.6647% (0.61 0.02 0.02) = 0.000% HE3 TRP 27 - HB ILE 56 18.03 +/- 0.81 0.008% * 0.3738% (0.34 0.02 0.02) = 0.000% HN THR 23 - HB ILE 56 21.14 +/- 0.98 0.003% * 0.9506% (0.87 0.02 0.02) = 0.000% HD21 ASN 35 - HB ILE 56 26.70 +/- 1.22 0.001% * 0.2440% (0.22 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 2684 (0.80, 1.88, 41.57 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 3.88, residual support = 116.9: O T QD1 ILE 56 - HB ILE 56 2.53 +/- 0.26 99.991% * 99.4902% (0.87 10.00 3.88 116.91) = 100.000% kept T QD2 LEU 123 - HB ILE 56 15.36 +/- 0.87 0.002% * 0.2860% (0.25 10.00 0.02 0.02) = 0.000% QD2 LEU 73 - HB ILE 56 14.06 +/- 1.07 0.004% * 0.0696% (0.61 1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - HB ILE 56 15.86 +/- 0.52 0.002% * 0.1029% (0.90 1.00 0.02 0.02) = 0.000% HG LEU 31 - HB ILE 56 20.06 +/- 0.95 0.000% * 0.0514% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 2685 (0.80, 1.72, 31.79 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 3.44, residual support = 116.9: O T QD1 ILE 56 - QG1 ILE 56 1.91 +/- 0.01 99.994% * 98.2187% (0.87 10.00 3.44 116.91) = 100.000% kept T QD2 LEU 73 - QG1 ILE 56 11.38 +/- 0.92 0.003% * 0.6868% (0.61 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - QG1 ILE 56 12.22 +/- 0.70 0.002% * 1.0155% (0.90 10.00 0.02 0.02) = 0.000% QD2 LEU 123 - QG1 ILE 56 12.35 +/- 0.65 0.001% * 0.0282% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 31 - QG1 ILE 56 16.51 +/- 0.80 0.000% * 0.0508% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 2686 (1.28, 0.79, 56.43 ppm): 7 chemical-shift based assignments, quality = 0.723, support = 3.92, residual support = 116.9: T QG2 ILE 56 - QD1 ILE 56 3.06 +/- 0.38 99.756% * 98.5057% (0.72 10.00 3.92 116.91) = 100.000% kept T QB ALA 34 - QD1 ILE 56 14.24 +/- 0.48 0.011% * 1.1899% (0.87 10.00 0.02 0.02) = 0.000% QB ALA 91 - QD1 ILE 56 10.24 +/- 0.70 0.091% * 0.0398% (0.29 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD1 ILE 56 9.59 +/- 0.41 0.127% * 0.0255% (0.19 1.00 0.02 0.02) = 0.000% QG2 THR 39 - QD1 ILE 56 14.31 +/- 0.53 0.011% * 0.0398% (0.29 1.00 0.02 0.02) = 0.000% QG2 THR 23 - QD1 ILE 56 18.02 +/- 0.61 0.003% * 0.1263% (0.93 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - QD1 ILE 56 23.19 +/- 0.59 0.001% * 0.0730% (0.54 1.00 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.14 A, kept. Peak 2687 (1.43, 0.79, 56.43 ppm): 14 chemical-shift based assignments, quality = 0.845, support = 2.59, residual support = 6.85: QB ALA 110 - QD1 ILE 56 3.19 +/- 0.59 29.977% * 92.1720% (0.85 1.00 2.60 6.88) = 99.545% kept HB3 LEU 115 - QD1 ILE 56 2.56 +/- 0.51 69.563% * 0.1761% (0.21 1.00 0.02 0.02) = 0.441% QB ALA 61 - QD1 ILE 56 6.93 +/- 0.55 0.352% * 0.7892% (0.94 1.00 0.02 0.02) = 0.010% T HD3 LYS+ 121 - QD1 ILE 56 10.24 +/- 0.75 0.022% * 2.1991% (0.26 10.00 0.02 0.02) = 0.002% QG LYS+ 66 - QD1 ILE 56 9.39 +/- 0.70 0.049% * 0.6861% (0.82 1.00 0.02 0.02) = 0.001% HB3 LEU 67 - QD1 ILE 56 13.47 +/- 1.35 0.006% * 0.7753% (0.93 1.00 0.02 0.02) = 0.000% HG LEU 73 - QD1 ILE 56 13.42 +/- 0.62 0.005% * 0.5433% (0.65 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 ILE 56 11.73 +/- 0.72 0.011% * 0.1972% (0.24 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD1 ILE 56 16.10 +/- 0.68 0.002% * 0.6606% (0.79 1.00 0.02 0.02) = 0.000% HG LEU 80 - QD1 ILE 56 16.16 +/- 0.75 0.001% * 0.7301% (0.87 1.00 0.02 0.02) = 0.000% HG LEU 40 - QD1 ILE 56 13.60 +/- 0.72 0.004% * 0.1761% (0.21 1.00 0.02 0.02) = 0.000% HG LEU 67 - QD1 ILE 56 13.35 +/- 1.66 0.006% * 0.1220% (0.15 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QD1 ILE 56 15.42 +/- 0.77 0.002% * 0.3252% (0.39 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD1 ILE 56 19.12 +/- 1.28 0.001% * 0.4478% (0.54 1.00 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 3 structures by 0.31 A, kept. Peak 2688 (1.71, 0.79, 56.43 ppm): 8 chemical-shift based assignments, quality = 0.848, support = 3.44, residual support = 116.9: O T QG1 ILE 56 - QD1 ILE 56 1.91 +/- 0.01 99.915% * 98.9931% (0.85 10.00 3.44 116.91) = 100.000% kept HD2 LYS+ 111 - QD1 ILE 56 6.80 +/- 0.56 0.056% * 0.0341% (0.29 1.00 0.02 2.30) = 0.000% HB3 MET 92 - QD1 ILE 56 8.25 +/- 0.83 0.020% * 0.0454% (0.39 1.00 0.02 0.02) = 0.000% T HB2 LEU 73 - QD1 ILE 56 12.88 +/- 0.51 0.001% * 0.6249% (0.54 10.00 0.02 0.02) = 0.000% QD LYS+ 106 - QD1 ILE 56 9.87 +/- 0.76 0.006% * 0.0844% (0.72 1.00 0.02 0.02) = 0.000% HB ILE 89 - QD1 ILE 56 12.92 +/- 0.57 0.001% * 0.0414% (0.36 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - QD1 ILE 56 14.91 +/- 0.68 0.000% * 0.0884% (0.76 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD1 ILE 56 15.95 +/- 0.75 0.000% * 0.0884% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 2689 (1.89, 0.79, 56.43 ppm): 10 chemical-shift based assignments, quality = 0.723, support = 3.88, residual support = 116.9: O T HB ILE 56 - QD1 ILE 56 2.53 +/- 0.26 98.895% * 98.1990% (0.72 10.00 3.88 116.91) = 99.999% kept HB3 PRO 58 - QD1 ILE 56 6.16 +/- 0.60 0.950% * 0.1152% (0.85 1.00 0.02 0.12) = 0.001% HB2 MET 92 - QD1 ILE 56 8.87 +/- 1.08 0.069% * 0.1274% (0.94 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QD1 ILE 56 8.52 +/- 0.52 0.078% * 0.0438% (0.32 1.00 0.02 0.02) = 0.000% T HB3 GLN 30 - QD1 ILE 56 16.85 +/- 0.50 0.001% * 1.2736% (0.94 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD1 ILE 56 14.79 +/- 0.54 0.003% * 0.0320% (0.24 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD1 ILE 56 16.67 +/- 0.49 0.001% * 0.0397% (0.29 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QD1 ILE 56 21.61 +/- 0.64 0.000% * 0.1152% (0.85 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QD1 ILE 56 17.59 +/- 0.49 0.001% * 0.0254% (0.19 1.00 0.02 0.02) = 0.000% HG3 MET 11 - QD1 ILE 56 26.55 +/- 2.57 0.000% * 0.0286% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 2690 (3.46, 0.79, 56.43 ppm): 4 chemical-shift based assignments, quality = 0.79, support = 1.22, residual support = 5.52: T HA LYS+ 112 - QD1 ILE 56 3.17 +/- 0.39 99.476% * 99.7750% (0.79 10.00 1.22 5.52) = 100.000% kept HB THR 46 - QD1 ILE 56 8.31 +/- 0.81 0.471% * 0.0602% (0.29 1.00 0.02 0.02) = 0.000% HB2 HIS 122 - QD1 ILE 56 11.70 +/- 0.64 0.051% * 0.1105% (0.54 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - QD1 ILE 56 19.44 +/- 0.80 0.002% * 0.0543% (0.26 1.00 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 2 structures by 0.20 A, kept. Peak 2691 (4.46, 0.79, 56.43 ppm): 6 chemical-shift based assignments, quality = 0.932, support = 2.98, residual support = 7.14: HA ALA 110 - QD1 ILE 56 2.70 +/- 0.47 95.983% * 48.8536% (0.94 2.96 6.88) = 96.982% kept HA PHE 55 - QD1 ILE 56 5.16 +/- 0.51 2.884% * 50.5486% (0.76 3.79 15.52) = 3.015% kept HA VAL 107 - QD1 ILE 56 6.08 +/- 0.53 1.076% * 0.1251% (0.36 0.02 0.02) = 0.003% HA VAL 42 - QD1 ILE 56 11.23 +/- 0.61 0.032% * 0.0742% (0.21 0.02 0.02) = 0.000% HA GLN 90 - QD1 ILE 56 14.53 +/- 0.69 0.005% * 0.3154% (0.89 0.02 0.02) = 0.000% HA ALA 91 - QD1 ILE 56 11.85 +/- 0.41 0.019% * 0.0831% (0.24 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.08 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 10.22 +/- 0.76 100.000% *100.0000% (0.82 0.02 0.02) = 100.000% kept Distance limit 3.25 A violated in 20 structures by 6.96 A, eliminated. Peak unassigned. Peak 2693 (7.23, 0.79, 56.43 ppm): 3 chemical-shift based assignments, quality = 0.292, support = 0.864, residual support = 17.6: HN PHE 59 - QD1 ILE 56 3.42 +/- 0.57 99.825% * 88.1661% (0.29 0.86 17.57) = 99.989% kept HN HIS 122 - QD1 ILE 56 10.48 +/- 0.47 0.160% * 5.7329% (0.82 0.02 0.02) = 0.010% HH2 TRP 87 - QD1 ILE 56 15.82 +/- 0.69 0.015% * 6.1010% (0.87 0.02 0.02) = 0.001% Distance limit 3.34 A violated in 3 structures by 0.29 A, kept. Peak 2694 (7.39, 0.79, 56.43 ppm): 4 chemical-shift based assignments, quality = 0.421, support = 0.02, residual support = 24.2: HN ALA 57 - QD1 ILE 56 4.08 +/- 0.32 95.037% * 20.7175% (0.42 0.02 25.25) = 95.773% kept HE21 GLN 116 - QD1 ILE 56 7.28 +/- 1.00 4.928% * 17.3432% (0.36 0.02 0.02) = 4.158% kept HE21 GLN 90 - QD1 ILE 56 16.46 +/- 1.47 0.030% * 44.5961% (0.91 0.02 0.02) = 0.065% HD21 ASN 35 - QD1 ILE 56 21.58 +/- 0.79 0.005% * 17.3432% (0.36 0.02 0.02) = 0.004% Distance limit 3.68 A violated in 5 structures by 0.38 A, kept. Peak 2695 (7.61, 0.79, 56.43 ppm): 5 chemical-shift based assignments, quality = 0.236, support = 4.58, residual support = 116.8: HN ILE 56 - QD1 ILE 56 3.67 +/- 0.25 92.902% * 95.2421% (0.24 4.58 116.91) = 99.935% kept QE PHE 60 - QD1 ILE 56 7.18 +/- 1.65 4.529% * 0.9441% (0.54 0.02 0.02) = 0.048% HN LEU 63 - QD1 ILE 56 7.11 +/- 0.72 2.543% * 0.5688% (0.32 0.02 0.02) = 0.016% HZ2 TRP 87 - QD1 ILE 56 15.21 +/- 0.67 0.021% * 1.6676% (0.95 0.02 0.02) = 0.000% HD21 ASN 28 - QD1 ILE 56 18.70 +/- 0.56 0.006% * 1.5774% (0.89 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 1 structures by 0.30 A, kept. Peak 2696 (8.51, 0.79, 56.43 ppm): 4 chemical-shift based assignments, quality = 0.496, support = 0.0199, residual support = 5.51: HN LYS+ 112 - QD1 ILE 56 4.11 +/- 0.36 99.484% * 30.2931% (0.50 0.02 5.52) = 99.720% kept HN VAL 75 - QD1 ILE 56 10.54 +/- 0.51 0.439% * 12.8189% (0.21 0.02 0.02) = 0.186% HN ASP- 78 - QD1 ILE 56 14.00 +/- 0.48 0.074% * 37.2476% (0.61 0.02 0.02) = 0.091% HN MET 11 - QD1 ILE 56 26.79 +/- 3.12 0.003% * 19.6404% (0.32 0.02 0.02) = 0.002% Distance limit 3.58 A violated in 11 structures by 0.56 A, eliminated. Peak unassigned. Peak 2697 (3.18, 1.72, 31.79 ppm): 2 chemical-shift based assignments, quality = 0.375, support = 2.25, residual support = 17.6: T HB3 PHE 59 - QG1 ILE 56 3.45 +/- 0.61 83.629% * 99.8494% (0.38 10.00 2.25 17.57) = 99.970% kept HB2 PHE 95 - QG1 ILE 56 5.28 +/- 0.99 16.371% * 0.1506% (0.57 1.00 0.02 1.02) = 0.030% Distance limit 3.53 A violated in 0 structures by 0.21 A, kept. Peak 2698 (3.35, 1.72, 31.79 ppm): 6 chemical-shift based assignments, quality = 0.352, support = 2.32, residual support = 17.5: T HB2 PHE 59 - QG1 ILE 56 3.33 +/- 0.48 85.460% * 73.3170% (0.34 10.00 2.25 17.57) = 95.786% kept QB PHE 55 - QG1 ILE 56 5.00 +/- 0.40 10.581% * 25.9832% (0.61 1.00 3.99 15.52) = 4.203% kept HB3 CYS 53 - QG1 ILE 56 6.29 +/- 0.57 2.421% * 0.1928% (0.90 1.00 0.02 0.02) = 0.007% HD3 PRO 93 - QG1 ILE 56 6.74 +/- 0.34 1.371% * 0.1561% (0.73 1.00 0.02 0.02) = 0.003% HD2 ARG+ 54 - QG1 ILE 56 9.98 +/- 0.43 0.153% * 0.2033% (0.95 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - QG1 ILE 56 15.08 +/- 1.01 0.013% * 0.1476% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 2699 (6.90, 1.72, 31.79 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 0.02, residual support = 0.02: HN LYS+ 65 - QG1 ILE 56 10.90 +/- 0.74 100.000% *100.0000% (0.87 0.02 0.02) = 100.000% kept Distance limit 3.79 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 = 1.74, residual support = 17.6: QD PHE 59 - QG1 ILE 56 3.04 +/- 0.58 99.933% * 95.9861% (0.34 1.74 17.57) = 99.999% kept HN HIS 122 - QG1 ILE 56 11.59 +/- 0.55 0.053% * 1.3319% (0.41 0.02 0.02) = 0.001% HH2 TRP 87 - QG1 ILE 56 15.64 +/- 0.90 0.009% * 1.5769% (0.49 0.02 0.02) = 0.000% HD1 TRP 27 - QG1 ILE 56 17.19 +/- 0.74 0.005% * 1.1051% (0.34 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.03 A, kept. Peak 2701 (7.61, 4.38, 60.23 ppm): 5 chemical-shift based assignments, quality = 0.249, support = 5.05, residual support = 116.9: O HN ILE 56 - HA ILE 56 2.92 +/- 0.01 99.539% * 95.6644% (0.25 5.05 116.91) = 99.996% kept QE PHE 60 - HA ILE 56 8.38 +/- 1.22 0.278% * 0.8603% (0.57 0.02 0.02) = 0.003% HN LEU 63 - HA ILE 56 8.45 +/- 0.53 0.182% * 0.5183% (0.34 0.02 0.02) = 0.001% HZ2 TRP 87 - HA ILE 56 19.20 +/- 1.13 0.001% * 1.5195% (1.00 0.02 0.02) = 0.000% HD21 ASN 28 - HA ILE 56 22.89 +/- 1.10 0.000% * 1.4374% (0.95 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 2702 (3.81, 1.64, 57.72 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 5.07, residual support = 25.3: T HD2 PRO 58 - QB ALA 57 2.36 +/- 0.29 97.142% * 98.8080% (0.95 10.00 5.07 25.28) = 99.999% kept HB2 CYS 53 - QB ALA 57 5.09 +/- 0.91 2.857% * 0.0356% (0.34 1.00 0.02 0.02) = 0.001% T HA VAL 83 - QB ALA 57 17.50 +/- 0.98 0.001% * 1.0238% (0.98 10.00 0.02 0.02) = 0.000% HA GLU- 100 - QB ALA 57 22.26 +/- 0.93 0.000% * 0.1035% (0.99 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - QB ALA 57 22.55 +/- 0.74 0.000% * 0.0290% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.01 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 2.26 +/- 0.35 99.965% * 93.7133% (0.18 4.58 23.21) = 100.000% kept HE21 GLN 17 - QB ALA 57 12.07 +/- 1.86 0.017% * 1.6962% (0.73 0.02 0.02) = 0.000% HE21 GLN 116 - QB ALA 57 11.04 +/- 1.33 0.012% * 0.5201% (0.22 0.02 0.02) = 0.000% HN ALA 120 - QB ALA 57 13.47 +/- 0.20 0.004% * 1.3225% (0.57 0.02 0.02) = 0.000% HN ALA 124 - QB ALA 57 17.84 +/- 0.60 0.001% * 1.9511% (0.84 0.02 0.02) = 0.000% HN LEU 123 - QB ALA 57 15.56 +/- 0.54 0.002% * 0.7968% (0.34 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.05 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 2.83 +/- 0.16 99.962% * 98.1365% (0.57 4.21 23.21) = 100.000% kept HE21 GLN 116 - HA ALA 57 12.47 +/- 1.53 0.020% * 0.5322% (0.65 0.02 0.02) = 0.000% HN ALA 120 - HA ALA 57 14.65 +/- 0.33 0.005% * 0.7939% (0.97 0.02 0.02) = 0.000% HE21 GLN 17 - HA ALA 57 14.09 +/- 2.01 0.011% * 0.2287% (0.28 0.02 0.02) = 0.000% HN ALA 124 - HA ALA 57 19.81 +/- 0.76 0.001% * 0.3087% (0.38 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 2705 (1.65, 4.26, 57.40 ppm): 12 chemical-shift based assignments, quality = 0.526, support = 2.81, residual support = 23.2: O T QB ALA 57 - HA ALA 57 2.14 +/- 0.01 99.825% * 98.9094% (0.53 10.00 2.81 23.21) = 100.000% kept HD2 LYS+ 74 - HA ALA 57 7.16 +/- 1.02 0.104% * 0.1570% (0.84 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA ALA 57 7.61 +/- 0.64 0.058% * 0.0329% (0.18 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - HA ALA 57 10.17 +/- 0.78 0.010% * 0.1686% (0.90 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA ALA 57 15.62 +/- 0.45 0.001% * 0.1735% (0.92 1.00 0.02 0.02) = 0.000% HB VAL 83 - HA ALA 57 16.98 +/- 1.03 0.000% * 0.1570% (0.84 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HA ALA 57 15.42 +/- 0.45 0.001% * 0.0915% (0.49 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HA ALA 57 17.53 +/- 1.26 0.000% * 0.0469% (0.25 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA ALA 57 17.66 +/- 0.90 0.000% * 0.0290% (0.15 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - HA ALA 57 19.67 +/- 1.64 0.000% * 0.0469% (0.25 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HA ALA 57 25.29 +/- 0.83 0.000% * 0.1291% (0.69 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HA ALA 57 23.16 +/- 1.05 0.000% * 0.0580% (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 2706 (8.06, 2.35, 31.07 ppm): 5 chemical-shift based assignments, quality = 0.26, support = 0.02, residual support = 0.02: HN CYS 53 - HB2 PRO 58 12.14 +/- 0.59 92.835% * 5.7685% (0.15 0.02 0.02) = 79.126% kept HN GLN 32 - HB2 PRO 58 25.35 +/- 0.93 1.157% * 37.3861% (1.00 0.02 0.02) = 6.392% kept HN SER 85 - HB2 PRO 58 25.43 +/- 0.71 1.133% * 29.9364% (0.80 0.02 0.02) = 5.010% kept HN LEU 80 - HB2 PRO 58 21.81 +/- 0.94 2.826% * 11.5391% (0.31 0.02 0.02) = 4.819% kept HN ALA 34 - HB2 PRO 58 23.05 +/- 0.81 2.049% * 15.3699% (0.41 0.02 0.02) = 4.654% kept Distance limit 3.80 A violated in 20 structures by 8.19 A, eliminated. Peak unassigned. Peak 2707 (7.26, 1.89, 31.07 ppm): 6 chemical-shift based assignments, quality = 0.606, support = 6.28, residual support = 37.7: O HN PHE 59 - HB3 PRO 58 4.00 +/- 0.16 97.416% * 98.9641% (0.61 6.28 37.69) = 99.994% kept QE PHE 59 - HB3 PRO 58 9.10 +/- 0.30 0.721% * 0.4304% (0.83 0.02 37.69) = 0.003% QD PHE 60 - HB3 PRO 58 8.23 +/- 0.45 1.424% * 0.1207% (0.23 0.02 0.02) = 0.002% HN LYS+ 66 - HB3 PRO 58 10.13 +/- 0.49 0.393% * 0.3319% (0.64 0.02 0.02) = 0.001% HN HIS 122 - HB3 PRO 58 14.52 +/- 0.41 0.043% * 0.0859% (0.17 0.02 0.02) = 0.000% HH2 TRP 87 - HB3 PRO 58 24.07 +/- 0.85 0.002% * 0.0670% (0.13 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.23 A, kept. Peak 2708 (3.81, 1.98, 28.60 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 5.39, residual support = 144.5: O HD2 PRO 58 - HG3 PRO 58 2.30 +/- 0.00 99.984% * 98.9950% (0.95 5.39 144.51) = 100.000% kept HB2 CYS 53 - HG3 PRO 58 10.07 +/- 0.68 0.016% * 0.1323% (0.34 0.02 0.02) = 0.000% HA VAL 83 - HG3 PRO 58 24.31 +/- 0.91 0.000% * 0.3803% (0.98 0.02 0.02) = 0.000% HA GLU- 100 - HG3 PRO 58 27.09 +/- 0.87 0.000% * 0.3845% (0.99 0.02 0.02) = 0.000% HA LYS+ 38 - HG3 PRO 58 27.76 +/- 0.74 0.000% * 0.1079% (0.28 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 2709 (4.42, 1.98, 28.60 ppm): 8 chemical-shift based assignments, quality = 0.764, support = 4.5, residual support = 144.5: O HA PRO 58 - HG3 PRO 58 3.88 +/- 0.00 99.854% * 96.9581% (0.76 4.50 144.51) = 99.999% kept HA THR 46 - HG3 PRO 58 12.84 +/- 0.87 0.083% * 0.5442% (0.97 0.02 0.02) = 0.000% HA GLN 17 - HG3 PRO 58 14.51 +/- 0.83 0.039% * 0.5205% (0.92 0.02 0.02) = 0.000% HA VAL 42 - HG3 PRO 58 17.23 +/- 0.74 0.014% * 0.2116% (0.38 0.02 0.02) = 0.000% HA GLU- 15 - HG3 PRO 58 20.14 +/- 0.64 0.005% * 0.4515% (0.80 0.02 0.02) = 0.000% HA LEU 40 - HG3 PRO 58 21.97 +/- 0.75 0.003% * 0.3420% (0.61 0.02 0.02) = 0.000% HA SER 13 - HG3 PRO 58 25.58 +/- 1.35 0.001% * 0.4515% (0.80 0.02 0.02) = 0.000% HA SER 37 - HG3 PRO 58 29.33 +/- 0.83 0.001% * 0.5205% (0.92 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.30 A, kept. Peak 2710 (7.42, 3.81, 50.93 ppm): 5 chemical-shift based assignments, quality = 0.536, support = 5.64, residual support = 25.3: HN ALA 57 - HD2 PRO 58 1.82 +/- 0.56 99.988% * 98.6008% (0.54 5.64 25.28) = 100.000% kept HE21 GLN 116 - HD2 PRO 58 10.41 +/- 1.61 0.009% * 0.3996% (0.61 0.02 0.02) = 0.000% HN ALA 120 - HD2 PRO 58 13.83 +/- 0.30 0.002% * 0.5961% (0.91 0.02 0.02) = 0.000% HE21 GLN 17 - HD2 PRO 58 16.20 +/- 2.19 0.001% * 0.1717% (0.26 0.02 0.02) = 0.000% HN ALA 124 - HD2 PRO 58 19.82 +/- 0.71 0.000% * 0.2318% (0.36 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 2711 (4.42, 3.72, 50.93 ppm): 16 chemical-shift based assignments, quality = 0.723, support = 6.52, residual support = 144.5: O HA PRO 58 - HD3 PRO 58 3.98 +/- 0.00 97.830% * 97.7769% (0.72 6.52 144.51) = 99.998% kept HA THR 46 - HD3 PRO 58 10.24 +/- 0.80 0.372% * 0.3786% (0.91 0.02 0.02) = 0.001% HA GLN 17 - HD3 PRO 58 13.56 +/- 0.85 0.067% * 0.3621% (0.87 0.02 0.02) = 0.000% HA GLN 17 - HD2 PRO 68 9.48 +/- 0.98 0.671% * 0.0160% (0.04 0.02 0.02) = 0.000% HA VAL 42 - HD3 PRO 58 14.91 +/- 0.79 0.038% * 0.1472% (0.36 0.02 0.02) = 0.000% HA GLU- 15 - HD2 PRO 68 10.51 +/- 0.69 0.321% * 0.0139% (0.03 0.02 0.02) = 0.000% HA LEU 40 - HD2 PRO 68 10.55 +/- 1.15 0.356% * 0.0105% (0.03 0.02 0.02) = 0.000% HA GLU- 15 - HD3 PRO 58 18.97 +/- 0.53 0.008% * 0.3141% (0.76 0.02 0.02) = 0.000% HA LEU 40 - HD3 PRO 58 20.13 +/- 0.79 0.006% * 0.2379% (0.57 0.02 0.02) = 0.000% HA VAL 42 - HD2 PRO 68 12.09 +/- 1.69 0.189% * 0.0065% (0.02 0.02 0.02) = 0.000% HA PRO 58 - HD2 PRO 68 14.15 +/- 1.04 0.054% * 0.0133% (0.03 0.02 0.02) = 0.000% HA SER 37 - HD2 PRO 68 14.92 +/- 0.87 0.038% * 0.0160% (0.04 0.02 0.02) = 0.000% HA SER 13 - HD2 PRO 68 15.22 +/- 1.50 0.043% * 0.0139% (0.03 0.02 0.02) = 0.000% HA SER 13 - HD3 PRO 58 24.80 +/- 1.08 0.002% * 0.3141% (0.76 0.02 0.02) = 0.000% HA SER 37 - HD3 PRO 58 27.61 +/- 0.85 0.001% * 0.3621% (0.87 0.02 0.02) = 0.000% HA THR 46 - HD2 PRO 68 20.91 +/- 1.43 0.005% * 0.0168% (0.04 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.34 A, kept. Peak 2712 (7.42, 3.72, 50.93 ppm): 10 chemical-shift based assignments, quality = 0.536, support = 3.96, residual support = 25.3: HN ALA 57 - HD3 PRO 58 2.06 +/- 0.19 99.935% * 97.9124% (0.54 3.96 25.28) = 100.000% kept HE21 GLN 116 - HD3 PRO 58 9.37 +/- 1.56 0.023% * 0.5649% (0.61 0.02 0.02) = 0.000% HN ALA 120 - HD3 PRO 58 12.42 +/- 0.28 0.002% * 0.8427% (0.91 0.02 0.02) = 0.000% HN ALA 124 - HD2 PRO 68 8.11 +/- 0.85 0.033% * 0.0145% (0.02 0.02 0.02) = 0.000% HE21 GLN 17 - HD3 PRO 58 16.38 +/- 2.04 0.001% * 0.2428% (0.26 0.02 0.02) = 0.000% HN ALA 120 - HD2 PRO 68 12.20 +/- 1.27 0.003% * 0.0373% (0.04 0.02 0.02) = 0.000% HN ALA 124 - HD3 PRO 58 18.63 +/- 0.71 0.000% * 0.3277% (0.36 0.02 0.02) = 0.000% HE21 GLN 17 - HD2 PRO 68 12.90 +/- 1.44 0.003% * 0.0107% (0.01 0.02 0.02) = 0.000% HE21 GLN 116 - HD2 PRO 68 15.01 +/- 1.07 0.001% * 0.0250% (0.03 0.02 0.02) = 0.000% HN ALA 57 - HD2 PRO 68 17.73 +/- 1.15 0.000% * 0.0219% (0.02 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 2713 (1.64, 3.72, 50.93 ppm): 18 chemical-shift based assignments, quality = 0.873, support = 3.3, residual support = 25.3: QB ALA 57 - HD3 PRO 58 3.46 +/- 0.20 98.699% * 96.7335% (0.87 3.30 25.28) = 99.998% kept HD2 LYS+ 74 - HD3 PRO 58 10.31 +/- 0.94 0.180% * 0.6298% (0.94 0.02 0.02) = 0.001% QD LYS+ 65 - HD3 PRO 58 10.72 +/- 0.76 0.136% * 0.3093% (0.46 0.02 0.02) = 0.000% HD3 LYS+ 111 - HD3 PRO 58 12.94 +/- 0.61 0.042% * 0.5698% (0.85 0.02 0.02) = 0.000% HB2 LYS+ 121 - HD3 PRO 58 13.98 +/- 0.38 0.025% * 0.3343% (0.50 0.02 0.02) = 0.000% HB3 LEU 123 - HD2 PRO 68 9.25 +/- 1.03 0.352% * 0.0182% (0.03 0.02 0.02) = 0.000% QD LYS+ 65 - HD2 PRO 68 9.09 +/- 0.96 0.398% * 0.0137% (0.02 0.02 0.02) = 0.000% HB3 LEU 123 - HD3 PRO 58 15.90 +/- 1.17 0.012% * 0.4110% (0.61 0.02 0.02) = 0.000% HB VAL 83 - HD3 PRO 58 19.55 +/- 0.97 0.003% * 0.2612% (0.39 0.02 0.02) = 0.000% QD LYS+ 33 - HD3 PRO 58 21.68 +/- 1.67 0.002% * 0.4110% (0.61 0.02 0.02) = 0.000% HB2 LYS+ 121 - HD2 PRO 68 12.81 +/- 1.43 0.056% * 0.0148% (0.02 0.02 0.02) = 0.000% QD LYS+ 33 - HD2 PRO 68 13.69 +/- 1.89 0.039% * 0.0182% (0.03 0.02 0.02) = 0.000% QB ALA 57 - HD2 PRO 68 14.94 +/- 0.99 0.020% * 0.0260% (0.04 0.02 0.02) = 0.000% HD2 LYS+ 74 - HD2 PRO 68 16.22 +/- 1.67 0.014% * 0.0279% (0.04 0.02 0.02) = 0.000% QD LYS+ 38 - HD2 PRO 68 14.74 +/- 0.99 0.019% * 0.0078% (0.01 0.02 0.02) = 0.000% QD LYS+ 38 - HD3 PRO 58 26.09 +/- 0.74 0.001% * 0.1767% (0.26 0.02 0.02) = 0.000% HD3 LYS+ 111 - HD2 PRO 68 24.53 +/- 1.57 0.001% * 0.0252% (0.04 0.02 0.02) = 0.000% HB VAL 83 - HD2 PRO 68 23.57 +/- 1.40 0.001% * 0.0116% (0.02 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 3 structures by 0.38 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 2.36 +/- 0.29 99.958% * 97.4262% (0.87 10.00 5.07 25.28) = 100.000% kept T HD2 LYS+ 74 - HD2 PRO 58 10.82 +/- 1.02 0.017% * 1.0461% (0.94 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HD2 PRO 58 10.57 +/- 0.80 0.018% * 0.5137% (0.46 10.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HD2 PRO 58 14.05 +/- 0.77 0.004% * 0.0947% (0.85 1.00 0.02 0.02) = 0.000% T HB VAL 83 - HD2 PRO 58 20.35 +/- 1.03 0.000% * 0.4339% (0.39 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HD2 PRO 58 15.60 +/- 0.39 0.002% * 0.0555% (0.50 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HD2 PRO 58 17.12 +/- 1.11 0.001% * 0.0683% (0.61 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HD2 PRO 58 27.22 +/- 0.74 0.000% * 0.2934% (0.26 10.00 0.02 0.02) = 0.000% QD LYS+ 33 - HD2 PRO 58 22.41 +/- 1.69 0.000% * 0.0683% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 2715 (3.81, 3.72, 50.93 ppm): 10 chemical-shift based assignments, quality = 0.895, support = 7.73, residual support = 144.5: O T HD2 PRO 58 - HD3 PRO 58 1.75 +/- 0.00 99.988% * 99.6708% (0.89 10.00 7.73 144.51) = 100.000% kept HB2 CYS 53 - HD3 PRO 58 8.14 +/- 0.56 0.011% * 0.0359% (0.32 1.00 0.02 0.02) = 0.000% T HD2 PRO 58 - HD2 PRO 68 17.43 +/- 1.15 0.000% * 0.0441% (0.04 10.00 0.02 0.02) = 0.000% HA VAL 83 - HD3 PRO 58 21.50 +/- 0.91 0.000% * 0.1033% (0.93 1.00 0.02 0.02) = 0.000% HA GLU- 100 - HD3 PRO 58 25.08 +/- 0.93 0.000% * 0.1044% (0.94 1.00 0.02 0.02) = 0.000% HA GLU- 100 - HD2 PRO 68 15.82 +/- 1.41 0.000% * 0.0046% (0.04 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - HD2 PRO 68 14.59 +/- 0.95 0.000% * 0.0013% (0.01 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - HD3 PRO 58 25.88 +/- 0.78 0.000% * 0.0293% (0.26 1.00 0.02 0.02) = 0.000% HA VAL 83 - HD2 PRO 68 24.89 +/- 1.49 0.000% * 0.0046% (0.04 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HD2 PRO 68 22.28 +/- 1.70 0.000% * 0.0016% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2716 (3.72, 3.81, 50.93 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 7.73, residual support = 144.5: O T HD3 PRO 58 - HD2 PRO 58 1.75 +/- 0.00 99.992% * 99.5891% (0.95 10.00 7.73 144.51) = 100.000% kept HA ALA 61 - HD2 PRO 58 8.45 +/- 0.30 0.008% * 0.0446% (0.42 1.00 0.02 1.06) = 0.000% T HD2 PRO 68 - HD2 PRO 58 17.43 +/- 1.15 0.000% * 0.2769% (0.26 10.00 0.02 0.02) = 0.000% HA VAL 75 - HD2 PRO 58 16.10 +/- 1.14 0.000% * 0.0893% (0.85 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2717 (7.24, 3.81, 50.93 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 6.63, residual support = 37.7: HN PHE 59 - HD2 PRO 58 3.75 +/- 0.05 99.468% * 99.0666% (0.69 6.63 37.69) = 99.999% kept QE PHE 59 - HD2 PRO 58 9.03 +/- 0.16 0.510% * 0.1404% (0.32 0.02 37.69) = 0.001% HN HIS 122 - HD2 PRO 58 15.62 +/- 0.37 0.019% * 0.4035% (0.93 0.02 0.02) = 0.000% HH2 TRP 87 - HD2 PRO 58 22.44 +/- 1.00 0.002% * 0.3894% (0.89 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.01 A, kept. Peak 2718 (1.74, 3.16, 39.73 ppm): 3 chemical-shift based assignments, quality = 0.526, support = 2.25, residual support = 17.6: T QG1 ILE 56 - HB3 PHE 59 3.45 +/- 0.61 99.982% * 99.6917% (0.53 10.00 2.25 17.57) = 100.000% kept HB ILE 89 - HB3 PHE 59 17.02 +/- 0.76 0.010% * 0.1857% (0.98 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HB3 PHE 59 17.53 +/- 1.02 0.008% * 0.1226% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 1 structures by 0.22 A, kept. Peak 2719 (2.43, 3.16, 39.73 ppm): 6 chemical-shift based assignments, quality = 0.483, support = 0.605, residual support = 5.22: HB3 ASP- 62 - HB3 PHE 59 5.45 +/- 0.56 20.551% * 68.0916% (0.45 0.75 6.53) = 76.896% kept QE LYS+ 112 - HB3 PHE 59 4.40 +/- 0.73 68.315% * 3.2430% (0.80 0.02 0.02) = 12.174% kept HB VAL 107 - HB3 PHE 59 6.19 +/- 0.57 11.031% * 18.0006% (0.38 0.24 1.79) = 10.911% kept HB3 PHE 45 - HB3 PHE 59 13.07 +/- 0.79 0.097% * 3.2430% (0.80 0.02 0.02) = 0.017% HB3 ASP- 86 - HB3 PHE 59 21.36 +/- 1.03 0.005% * 3.5131% (0.87 0.02 0.02) = 0.001% HG2 GLU- 29 - HB3 PHE 59 25.61 +/- 1.22 0.002% * 3.9086% (0.97 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 2 structures by 0.23 A, kept. Peak 2720 (1.75, 3.32, 39.73 ppm): 6 chemical-shift based assignments, quality = 0.175, support = 2.25, residual support = 17.6: T QG1 ILE 56 - HB2 PHE 59 3.33 +/- 0.48 99.902% * 99.0024% (0.18 10.00 2.25 17.57) = 100.000% kept HB VAL 43 - HB2 PHE 59 12.21 +/- 1.30 0.068% * 0.1928% (0.34 1.00 0.02 0.02) = 0.000% HB ILE 89 - HB2 PHE 59 16.18 +/- 1.14 0.010% * 0.3657% (0.65 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HB2 PHE 59 17.22 +/- 0.98 0.009% * 0.1410% (0.25 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HB2 PHE 59 17.05 +/- 1.21 0.008% * 0.1410% (0.25 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - HB2 PHE 59 20.24 +/- 1.35 0.002% * 0.1572% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 1 structures by 0.10 A, kept. Peak 2721 (7.23, 3.16, 39.73 ppm): 3 chemical-shift based assignments, quality = 0.309, support = 4.98, residual support = 55.6: O HN PHE 59 - HB3 PHE 59 2.20 +/- 0.21 99.989% * 97.7219% (0.31 4.98 55.64) = 100.000% kept HN HIS 122 - HB3 PHE 59 10.47 +/- 0.47 0.011% * 1.1036% (0.87 0.02 0.02) = 0.000% HH2 TRP 87 - HB3 PHE 59 19.07 +/- 0.93 0.000% * 1.1745% (0.92 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 2723 (7.25, 3.32, 39.73 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 4.34, residual support = 55.6: O HN PHE 59 - HB2 PHE 59 2.55 +/- 0.24 96.231% * 75.2965% (1.00 4.37 55.64) = 98.777% kept QE PHE 59 - HB2 PHE 59 4.47 +/- 0.03 3.705% * 24.2070% (0.80 1.76 55.64) = 1.223% kept HN HIS 122 - HB2 PHE 59 10.53 +/- 0.55 0.024% * 0.2089% (0.61 0.02 0.02) = 0.000% HN LYS+ 66 - HB2 PHE 59 9.69 +/- 0.35 0.039% * 0.1063% (0.31 0.02 0.02) = 0.000% HH2 TRP 87 - HB2 PHE 59 18.14 +/- 1.15 0.001% * 0.1812% (0.53 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 2724 (2.65, 4.35, 60.90 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 1.5, residual support = 6.53: HB2 ASP- 62 - HA PHE 59 3.15 +/- 0.52 99.879% * 97.0773% (0.99 1.00 1.50 6.53) = 99.998% kept T QB ASP- 113 - HA PHE 59 10.67 +/- 0.40 0.096% * 2.2871% (0.18 10.00 0.02 0.02) = 0.002% HB2 PRO 52 - HA PHE 59 13.31 +/- 0.96 0.025% * 0.6357% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.06 A, kept. Peak 2725 (2.48, 4.35, 60.90 ppm): 5 chemical-shift based assignments, quality = 0.175, support = 2.96, residual support = 6.53: HB3 ASP- 62 - HA PHE 59 3.02 +/- 0.68 99.219% * 85.4423% (0.18 1.00 2.96 6.53) = 99.989% kept HG3 GLN 116 - HA PHE 59 7.85 +/- 0.72 0.764% * 1.1256% (0.34 1.00 0.02 0.02) = 0.010% T HB3 TRP 87 - HA PHE 59 19.00 +/- 0.55 0.003% * 9.1744% (0.28 10.00 0.02 0.02) = 0.000% HG3 MET 96 - HA PHE 59 14.56 +/- 0.73 0.014% * 1.7360% (0.53 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HA PHE 59 24.73 +/- 1.65 0.001% * 2.5217% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.03 A, kept. Peak 2726 (7.25, 4.35, 60.90 ppm): 5 chemical-shift based assignments, quality = 0.997, support = 4.83, residual support = 55.6: O HN PHE 59 - HA PHE 59 2.73 +/- 0.02 94.659% * 77.5047% (1.00 4.87 55.64) = 98.506% kept QE PHE 59 - HA PHE 59 4.51 +/- 0.34 5.046% * 22.0367% (0.80 1.73 55.64) = 1.493% kept HN LYS+ 66 - HA PHE 59 7.50 +/- 0.46 0.238% * 0.0982% (0.31 0.02 0.02) = 0.000% HN HIS 122 - HA PHE 59 9.45 +/- 0.28 0.056% * 0.1930% (0.61 0.02 0.02) = 0.000% HH2 TRP 87 - HA PHE 59 19.88 +/- 0.75 0.001% * 0.1674% (0.53 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 2727 (8.20, 3.16, 39.73 ppm): 4 chemical-shift based assignments, quality = 0.606, support = 4.0, residual support = 16.4: HN PHE 60 - HB3 PHE 59 3.56 +/- 0.30 90.950% * 98.7531% (0.61 4.00 16.40) = 99.983% kept HN GLN 116 - HB3 PHE 59 5.70 +/- 0.62 7.822% * 0.1427% (0.18 0.02 0.02) = 0.012% HN THR 118 - HB3 PHE 59 7.57 +/- 0.54 1.225% * 0.3057% (0.38 0.02 5.75) = 0.004% HN GLU- 15 - HB3 PHE 59 19.93 +/- 0.94 0.003% * 0.7985% (0.98 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.08 A, kept. Peak 2729 (7.28, 3.92, 62.21 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 3.93, residual support = 69.8: QD PHE 60 - HA PHE 60 2.58 +/- 0.34 94.508% * 99.1012% (1.00 3.93 69.81) = 99.992% kept QE PHE 59 - HA PHE 60 5.17 +/- 1.02 5.281% * 0.1262% (0.25 0.02 16.40) = 0.007% HN LYS+ 66 - HA PHE 60 7.48 +/- 0.30 0.210% * 0.3674% (0.73 0.02 0.02) = 0.001% HN LYS+ 81 - HA PHE 60 19.40 +/- 0.65 0.001% * 0.4052% (0.80 0.02 0.02) = 0.000% Distance limit 3.04 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 = 4.64, residual support = 69.8: O HN PHE 60 - HA PHE 60 2.81 +/- 0.04 99.917% * 98.9234% (0.61 4.64 69.81) = 100.000% kept HN THR 118 - HA PHE 60 10.62 +/- 0.52 0.036% * 0.2640% (0.38 0.02 0.02) = 0.000% HN GLN 116 - HA PHE 60 10.36 +/- 0.59 0.043% * 0.1232% (0.18 0.02 0.02) = 0.000% HN GLU- 15 - HA PHE 60 15.12 +/- 0.89 0.004% * 0.6895% (0.98 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 2731 (7.73, 3.92, 62.21 ppm): 7 chemical-shift based assignments, quality = 0.835, support = 5.0, residual support = 41.9: O HN ALA 61 - HA PHE 60 3.64 +/- 0.01 99.944% * 98.3496% (0.84 5.00 41.87) = 100.000% kept HN ALA 91 - HA PHE 60 17.00 +/- 0.86 0.010% * 0.4225% (0.90 0.02 0.02) = 0.000% HN TRP 27 - HA PHE 60 17.72 +/- 0.71 0.008% * 0.4669% (0.99 0.02 0.02) = 0.000% HD1 TRP 87 - HA PHE 60 15.71 +/- 0.45 0.016% * 0.2112% (0.45 0.02 0.02) = 0.000% HE3 TRP 87 - HA PHE 60 17.15 +/- 0.49 0.009% * 0.2478% (0.53 0.02 0.02) = 0.000% HN THR 39 - HA PHE 60 17.32 +/- 0.88 0.009% * 0.2293% (0.49 0.02 0.02) = 0.000% HN GLU- 36 - HA PHE 60 19.69 +/- 0.90 0.004% * 0.0727% (0.15 0.02 0.02) = 0.000% Distance limit 3.73 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 = 0.154, support = 0.747, residual support = 0.744: HA ALA 57 - HB2 PHE 60 3.27 +/- 0.36 97.868% * 42.7977% (0.15 0.75 0.75) = 99.629% kept HA ASP- 44 - HB2 PHE 60 7.27 +/- 0.97 2.074% * 7.3803% (1.00 0.02 0.49) = 0.364% HB THR 77 - HB2 PHE 60 15.01 +/- 0.53 0.013% * 7.2502% (0.98 0.02 0.02) = 0.002% HA ILE 103 - HB2 PHE 60 17.08 +/- 1.03 0.007% * 6.8280% (0.92 0.02 0.02) = 0.001% HA1 GLY 51 - HB2 PHE 60 14.08 +/- 0.62 0.017% * 2.7761% (0.38 0.02 0.02) = 0.001% HA GLU- 14 - HB2 PHE 60 17.12 +/- 1.41 0.007% * 3.0409% (0.41 0.02 0.02) = 0.000% HA GLU- 79 - HB2 PHE 60 17.78 +/- 0.64 0.005% * 4.1877% (0.57 0.02 0.02) = 0.000% HA THR 39 - HB2 PHE 60 18.47 +/- 0.97 0.004% * 3.6004% (0.49 0.02 0.02) = 0.000% HA SER 85 - HB2 PHE 60 20.62 +/- 0.62 0.002% * 7.2502% (0.98 0.02 0.02) = 0.000% HA ASP- 86 - HB2 PHE 60 21.21 +/- 0.69 0.002% * 3.6004% (0.49 0.02 0.02) = 0.000% HA MET 11 - HB2 PHE 60 25.41 +/- 2.72 0.001% * 7.3967% (1.00 0.02 0.02) = 0.000% HA ALA 12 - HB2 PHE 60 22.67 +/- 1.91 0.001% * 3.8916% (0.53 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.04 A, kept. Not enough quality. Peak unassigned. Peak 2733 (7.30, 3.40, 40.02 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 3.76, residual support = 69.8: O QD PHE 60 - HB2 PHE 60 2.39 +/- 0.13 99.933% * 98.8202% (0.76 3.76 69.81) = 100.000% kept HN LYS+ 66 - HB2 PHE 60 9.35 +/- 0.29 0.031% * 0.1911% (0.28 0.02 0.02) = 0.000% QD PHE 55 - HB2 PHE 60 9.21 +/- 0.68 0.033% * 0.1360% (0.20 0.02 0.02) = 0.000% HE3 TRP 27 - HB2 PHE 60 13.76 +/- 0.95 0.003% * 0.1714% (0.25 0.02 0.02) = 0.000% HN LYS+ 81 - HB2 PHE 60 18.43 +/- 0.51 0.001% * 0.6813% (0.99 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 2734 (7.74, 3.40, 40.02 ppm): 8 chemical-shift based assignments, quality = 0.375, support = 4.9, residual support = 41.9: HN ALA 61 - HB2 PHE 60 2.76 +/- 0.36 99.986% * 95.7418% (0.38 4.90 41.87) = 100.000% kept HD1 TRP 87 - HB2 PHE 60 15.72 +/- 0.68 0.004% * 0.9336% (0.90 0.02 0.02) = 0.000% HN ALA 91 - HB2 PHE 60 15.79 +/- 0.79 0.004% * 0.4667% (0.45 0.02 0.02) = 0.000% HN TRP 27 - HB2 PHE 60 17.98 +/- 0.90 0.002% * 0.8336% (0.80 0.02 0.02) = 0.000% HN THR 39 - HB2 PHE 60 19.67 +/- 1.00 0.001% * 0.9610% (0.92 0.02 0.02) = 0.000% HE3 TRP 87 - HB2 PHE 60 17.85 +/- 0.86 0.002% * 0.1606% (0.15 0.02 0.02) = 0.000% HN LYS+ 102 - HB2 PHE 60 20.51 +/- 1.32 0.001% * 0.3551% (0.34 0.02 0.02) = 0.000% HN GLU- 36 - HB2 PHE 60 21.68 +/- 1.05 0.001% * 0.5477% (0.53 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 2735 (8.20, 3.40, 40.02 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 4.5, residual support = 69.8: O HN PHE 60 - HB2 PHE 60 2.15 +/- 0.40 99.985% * 98.8910% (0.61 4.50 69.81) = 100.000% kept HN GLU- 15 - HB2 PHE 60 16.06 +/- 1.12 0.002% * 0.7102% (0.98 0.02 0.02) = 0.000% HN THR 118 - HB2 PHE 60 12.14 +/- 0.74 0.005% * 0.2719% (0.38 0.02 0.02) = 0.000% HN GLN 116 - HB2 PHE 60 11.04 +/- 0.78 0.008% * 0.1269% (0.18 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.01 A, kept. Peak 2736 (0.58, 3.92, 62.21 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.28, residual support = 11.5: T QD1 LEU 63 - HA PHE 60 2.69 +/- 0.36 91.073% * 98.2281% (1.00 10.00 3.28 11.55) = 99.994% kept QD2 LEU 63 - HA PHE 60 4.68 +/- 0.75 8.382% * 0.0556% (0.57 1.00 0.02 11.55) = 0.005% T QD1 LEU 73 - HA PHE 60 9.97 +/- 0.85 0.042% * 0.9823% (1.00 10.00 0.02 1.47) = 0.000% QD2 LEU 115 - HA PHE 60 6.80 +/- 0.90 0.479% * 0.0820% (0.84 1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HA PHE 60 12.34 +/- 0.72 0.012% * 0.5561% (0.57 10.00 0.02 0.02) = 0.000% QD2 LEU 80 - HA PHE 60 14.03 +/- 0.73 0.006% * 0.0787% (0.80 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HA PHE 60 13.75 +/- 0.55 0.006% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.02 A, kept. Peak 2737 (1.35, 3.92, 62.21 ppm): 15 chemical-shift based assignments, quality = 0.923, support = 1.5, residual support = 11.5: T HB2 LEU 63 - HA PHE 60 2.66 +/- 0.50 94.778% * 98.8172% (0.92 10.00 1.50 11.55) = 99.992% kept HB3 ASP- 44 - HA PHE 60 5.12 +/- 0.67 4.924% * 0.1399% (0.98 1.00 0.02 0.49) = 0.007% HB3 PRO 93 - HA PHE 60 8.79 +/- 0.96 0.196% * 0.1238% (0.87 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA PHE 60 12.52 +/- 0.84 0.012% * 0.1377% (0.97 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA PHE 60 10.44 +/- 0.98 0.040% * 0.0220% (0.15 1.00 0.02 1.47) = 0.000% QB ALA 84 - HA PHE 60 14.73 +/- 0.64 0.006% * 0.1280% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA PHE 60 14.39 +/- 0.86 0.005% * 0.1424% (1.00 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA PHE 60 14.57 +/- 0.68 0.006% * 0.0866% (0.61 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA PHE 60 13.14 +/- 0.73 0.010% * 0.0441% (0.31 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA PHE 60 15.83 +/- 0.76 0.004% * 0.1192% (0.84 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA PHE 60 12.68 +/- 0.61 0.013% * 0.0318% (0.22 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HA PHE 60 16.64 +/- 0.99 0.002% * 0.0980% (0.69 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA PHE 60 16.85 +/- 0.97 0.002% * 0.0487% (0.34 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA PHE 60 21.70 +/- 0.84 0.000% * 0.0356% (0.25 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA PHE 60 20.82 +/- 0.94 0.001% * 0.0250% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.04 A, kept. Peak 2739 (0.77, 3.74, 54.57 ppm): 7 chemical-shift based assignments, quality = 0.341, support = 0.987, residual support = 3.4: T QG2 VAL 18 - HA ALA 61 2.77 +/- 0.60 99.542% * 93.9206% (0.34 10.00 0.99 3.40) = 99.998% kept QD1 ILE 56 - HA ALA 61 8.80 +/- 0.73 0.210% * 0.3384% (0.61 1.00 0.02 0.02) = 0.001% QD2 LEU 73 - HA ALA 61 8.87 +/- 0.84 0.118% * 0.4839% (0.87 1.00 0.02 0.02) = 0.001% T QG1 VAL 41 - HA ALA 61 14.45 +/- 0.50 0.007% * 4.2637% (0.76 10.00 0.02 0.02) = 0.000% QG2 THR 46 - HA ALA 61 9.58 +/- 0.64 0.099% * 0.1391% (0.25 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HA ALA 61 12.07 +/- 0.52 0.021% * 0.3159% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 31 - HA ALA 61 16.97 +/- 0.99 0.003% * 0.5384% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 2 structures by 0.23 A, kept. Peak 2740 (0.42, 3.74, 54.57 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 2.58, residual support = 7.37: T QB ALA 64 - HA ALA 61 3.08 +/- 0.38 99.725% * 98.7496% (0.34 10.00 2.58 7.37) = 99.999% kept QD1 LEU 115 - HA ALA 61 8.77 +/- 0.73 0.246% * 0.1639% (0.57 1.00 0.02 0.02) = 0.000% T QG1 VAL 75 - HA ALA 61 12.47 +/- 0.68 0.029% * 1.0865% (0.38 10.00 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.07 A, kept. Peak 2741 (6.47, 3.74, 54.57 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 0.75, residual support = 7.37: HN ALA 64 - HA ALA 61 3.58 +/- 0.14 100.000% *100.0000% (0.84 0.75 7.37) = 100.000% kept Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 2742 (7.74, 3.74, 54.57 ppm): 8 chemical-shift based assignments, quality = 0.375, support = 2.76, residual support = 17.9: O HN ALA 61 - HA ALA 61 2.81 +/- 0.05 99.994% * 92.6805% (0.38 2.76 17.95) = 100.000% kept HN THR 39 - HA ALA 61 18.45 +/- 0.79 0.001% * 1.6518% (0.92 0.02 0.02) = 0.000% HN TRP 27 - HA ALA 61 18.68 +/- 0.66 0.001% * 1.4328% (0.80 0.02 0.02) = 0.000% HD1 TRP 87 - HA ALA 61 19.10 +/- 0.49 0.001% * 1.6048% (0.90 0.02 0.02) = 0.000% HN ALA 91 - HA ALA 61 20.04 +/- 0.75 0.001% * 0.8022% (0.45 0.02 0.02) = 0.000% HN GLU- 36 - HA ALA 61 20.87 +/- 0.75 0.001% * 0.9414% (0.53 0.02 0.02) = 0.000% HN LYS+ 102 - HA ALA 61 21.51 +/- 0.94 0.001% * 0.6104% (0.34 0.02 0.02) = 0.000% HE3 TRP 87 - HA ALA 61 21.08 +/- 0.59 0.001% * 0.2761% (0.15 0.02 0.02) = 0.000% Distance limit 3.51 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 = 3.8, residual support = 69.8: O QD PHE 60 - HB3 PHE 60 2.58 +/- 0.18 98.236% * 98.3603% (0.73 3.80 69.81) = 99.995% kept HN PHE 59 - HB3 PHE 60 5.43 +/- 0.40 1.322% * 0.1984% (0.28 0.02 16.40) = 0.003% QE PHE 59 - HB3 PHE 60 6.91 +/- 0.84 0.386% * 0.4616% (0.65 0.02 16.40) = 0.002% HN LYS+ 66 - HB3 PHE 60 9.14 +/- 0.49 0.055% * 0.7120% (1.00 0.02 0.02) = 0.000% HN LYS+ 81 - HB3 PHE 60 18.19 +/- 0.88 0.001% * 0.2678% (0.38 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 2744 (8.21, 2.97, 40.02 ppm): 2 chemical-shift based assignments, quality = 0.198, support = 4.64, residual support = 69.8: O HN PHE 60 - HB3 PHE 60 2.72 +/- 0.36 99.995% * 98.2122% (0.20 4.64 69.81) = 100.000% kept HN GLU- 15 - HB3 PHE 60 15.38 +/- 0.98 0.005% * 1.7878% (0.84 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 2745 (7.75, 2.97, 40.02 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 0.02, residual support = 0.02: HD1 TRP 87 - HB3 PHE 60 15.53 +/- 1.13 45.977% * 23.9067% (0.95 0.02 0.02) = 55.178% kept HN THR 39 - HB3 PHE 60 19.07 +/- 1.19 13.461% * 23.3294% (0.92 0.02 0.02) = 15.764% kept HN LYS+ 102 - HB3 PHE 60 20.13 +/- 1.57 9.938% * 20.2366% (0.80 0.02 0.02) = 10.096% kept HN TRP 27 - HB3 PHE 60 17.41 +/- 1.14 23.183% * 8.6206% (0.34 0.02 0.02) = 10.032% kept HN GLU- 36 - HB3 PHE 60 21.04 +/- 1.32 7.441% * 23.9067% (0.95 0.02 0.02) = 8.930% kept Distance limit 3.51 A violated in 20 structures by 10.11 A, eliminated. Peak unassigned. Peak 2746 (4.12, 1.35, 18.25 ppm): 10 chemical-shift based assignments, quality = 0.329, support = 2.0, residual support = 4.99: HA LYS+ 81 - QB ALA 84 2.17 +/- 0.13 99.991% * 55.2208% (0.33 1.00 2.00 4.99) = 99.999% kept T HA ASN 28 - QB ALA 84 11.69 +/- 0.25 0.004% * 14.9440% (0.89 10.00 0.02 0.02) = 0.001% T HA ALA 34 - QB ALA 84 18.64 +/- 0.32 0.000% * 12.3718% (0.74 10.00 0.02 0.02) = 0.000% HA ARG+ 54 - QB ALA 84 15.06 +/- 0.60 0.001% * 1.4042% (0.84 1.00 0.02 0.02) = 0.000% HA LEU 115 - QB ALA 84 16.55 +/- 0.62 0.001% * 1.4518% (0.87 1.00 0.02 0.02) = 0.000% T HA ALA 124 - QB ALA 84 25.81 +/- 0.66 0.000% * 12.3718% (0.74 10.00 0.02 0.02) = 0.000% HA THR 26 - QB ALA 84 13.79 +/- 0.26 0.002% * 0.2498% (0.15 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QB ALA 84 18.41 +/- 1.88 0.000% * 0.9165% (0.55 1.00 0.02 0.02) = 0.000% HA GLU- 114 - QB ALA 84 18.59 +/- 0.69 0.000% * 0.6655% (0.40 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QB ALA 84 21.69 +/- 0.23 0.000% * 0.4037% (0.24 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 2747 (4.31, 1.35, 18.25 ppm): 9 chemical-shift based assignments, quality = 0.182, support = 2.13, residual support = 18.7: HA SER 85 - QB ALA 84 3.77 +/- 0.06 13.772% * 37.6532% (0.15 1.00 2.33 20.67) = 90.353% kept HB THR 77 - QB ALA 84 2.70 +/- 0.41 85.253% * 0.3235% (0.15 1.00 0.02 0.02) = 4.805% kept HA ASP- 86 - QB ALA 84 6.47 +/- 0.09 0.535% * 51.1140% (0.84 1.00 0.56 0.02) = 4.769% kept HA TRP 87 - QB ALA 84 6.84 +/- 0.14 0.393% * 0.5830% (0.27 1.00 0.02 0.02) = 0.040% T HA ASP- 44 - QB ALA 84 9.72 +/- 0.44 0.045% * 4.1493% (0.19 10.00 0.02 0.02) = 0.032% HA LEU 104 - QB ALA 84 18.61 +/- 0.55 0.001% * 2.0234% (0.93 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QB ALA 84 22.08 +/- 1.41 0.000% * 1.9355% (0.89 1.00 0.02 0.02) = 0.000% HA ALA 12 - QB ALA 84 26.87 +/- 2.19 0.000% * 1.7513% (0.81 1.00 0.02 0.02) = 0.000% HA MET 11 - QB ALA 84 29.25 +/- 2.89 0.000% * 0.4668% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 2748 (7.60, 1.35, 18.25 ppm): 7 chemical-shift based assignments, quality = 0.298, support = 4.29, residual support = 18.5: O HN ALA 84 - QB ALA 84 2.03 +/- 0.04 99.955% * 94.8457% (0.30 4.29 18.53) = 100.000% kept HZ2 TRP 87 - QB ALA 84 8.08 +/- 0.29 0.026% * 1.0413% (0.70 0.02 0.02) = 0.000% HD21 ASN 28 - QB ALA 84 9.41 +/- 0.28 0.010% * 1.2860% (0.87 0.02 0.02) = 0.000% QE PHE 60 - QB ALA 84 10.70 +/- 1.24 0.006% * 0.2511% (0.17 0.02 0.02) = 0.000% HN ILE 56 - QB ALA 84 14.36 +/- 0.64 0.001% * 0.9850% (0.66 0.02 0.02) = 0.000% HN LYS+ 111 - QB ALA 84 14.48 +/- 0.67 0.001% * 0.4426% (0.30 0.02 0.02) = 0.000% HN LEU 63 - QB ALA 84 17.62 +/- 0.46 0.000% * 1.1482% (0.77 0.02 0.02) = 0.000% Distance limit 2.88 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 2.62 +/- 0.13 98.495% * 98.8043% (0.77 3.87 20.67) = 99.997% kept HN LEU 80 - QB ALA 84 5.31 +/- 0.20 1.489% * 0.1969% (0.30 0.02 0.02) = 0.003% HN GLN 32 - QB ALA 84 15.14 +/- 0.24 0.003% * 0.6380% (0.97 0.02 0.02) = 0.000% HN CYS 53 - QB ALA 84 11.98 +/- 0.67 0.012% * 0.0984% (0.15 0.02 0.02) = 0.000% HN ALA 34 - QB ALA 84 16.99 +/- 0.29 0.001% * 0.2623% (0.40 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 2751 (7.46, 1.48, 18.41 ppm): 3 chemical-shift based assignments, quality = 0.922, support = 0.02, residual support = 25.8: HN LEU 123 - QB ALA 120 4.08 +/- 0.16 93.061% * 42.6516% (0.94 0.02 26.93) = 95.635% kept HN ALA 124 - QB ALA 120 6.35 +/- 0.32 6.928% * 26.1005% (0.57 0.02 0.02) = 4.357% kept HE21 GLN 17 - QB ALA 120 18.67 +/- 1.20 0.012% * 31.2479% (0.69 0.02 0.02) = 0.009% Distance limit 2.70 A violated in 20 structures by 1.32 A, eliminated. Peak unassigned. Peak 2752 (4.25, 1.48, 18.41 ppm): 7 chemical-shift based assignments, quality = 0.536, support = 1.85, residual support = 5.54: T HA SER 117 - QB ALA 120 3.18 +/- 0.12 99.958% * 99.0373% (0.54 10.00 1.85 5.54) = 100.000% kept HA ALA 57 - QB ALA 120 14.22 +/- 0.27 0.013% * 0.1790% (0.89 1.00 0.02 0.02) = 0.000% HA THR 39 - QB ALA 120 15.05 +/- 0.56 0.009% * 0.1071% (0.54 1.00 0.02 0.02) = 0.000% HA ILE 103 - QB ALA 120 13.39 +/- 0.39 0.018% * 0.0331% (0.17 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QB ALA 120 21.11 +/- 0.58 0.001% * 0.1300% (0.65 1.00 0.02 0.02) = 0.000% T HB THR 26 - QB ALA 120 25.73 +/- 0.48 0.000% * 0.4213% (0.21 10.00 0.02 0.02) = 0.000% HA GLU- 79 - QB ALA 120 26.46 +/- 0.45 0.000% * 0.0921% (0.46 1.00 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.07 A, kept. Peak 2753 (7.73, 1.43, 17.92 ppm): 12 chemical-shift based assignments, quality = 0.965, support = 4.01, residual support = 17.9: O HN ALA 61 - QB ALA 61 2.07 +/- 0.08 99.972% * 96.8567% (0.97 4.01 17.95) = 100.000% kept HN ALA 91 - QB ALA 110 9.42 +/- 0.36 0.012% * 0.3669% (0.73 0.02 0.02) = 0.000% HN ALA 61 - QB ALA 110 9.56 +/- 0.67 0.012% * 0.3572% (0.71 0.02 0.02) = 0.000% HE3 TRP 87 - QB ALA 110 14.51 +/- 0.38 0.001% * 0.2688% (0.54 0.02 0.02) = 0.000% HN ALA 91 - QB ALA 61 16.85 +/- 0.67 0.000% * 0.4958% (0.99 0.02 0.02) = 0.000% HD1 TRP 87 - QB ALA 110 12.90 +/- 0.37 0.002% * 0.1029% (0.21 0.02 0.02) = 0.000% HN TRP 27 - QB ALA 61 17.02 +/- 0.68 0.000% * 0.4486% (0.90 0.02 0.02) = 0.000% HE3 TRP 87 - QB ALA 61 18.75 +/- 0.56 0.000% * 0.3632% (0.73 0.02 0.02) = 0.000% HN TRP 27 - QB ALA 110 19.35 +/- 0.38 0.000% * 0.3320% (0.66 0.02 0.02) = 0.000% HD1 TRP 87 - QB ALA 61 16.90 +/- 0.52 0.000% * 0.1391% (0.28 0.02 0.02) = 0.000% HN THR 39 - QB ALA 61 17.38 +/- 0.64 0.000% * 0.1544% (0.31 0.02 0.02) = 0.000% HN THR 39 - QB ALA 110 22.37 +/- 0.51 0.000% * 0.1143% (0.23 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 2754 (8.76, 1.42, 18.06 ppm): 8 chemical-shift based assignments, quality = 0.867, support = 2.12, residual support = 9.58: O HN ALA 110 - QB ALA 110 2.59 +/- 0.09 99.796% * 97.0567% (0.87 2.12 9.58) = 99.999% kept HN PHE 45 - QB ALA 110 7.99 +/- 0.41 0.119% * 0.6828% (0.65 0.02 0.02) = 0.001% HN PHE 45 - QB ALA 61 10.33 +/- 0.62 0.027% * 0.5053% (0.48 0.02 0.02) = 0.000% HN ALA 110 - QB ALA 61 12.02 +/- 0.47 0.010% * 0.6776% (0.64 0.02 0.02) = 0.000% HN ASP- 44 - QB ALA 61 10.07 +/- 0.56 0.031% * 0.2172% (0.21 0.02 0.02) = 0.000% HN ASP- 44 - QB ALA 110 11.25 +/- 0.51 0.015% * 0.2935% (0.28 0.02 0.02) = 0.000% HN GLU- 25 - QB ALA 61 19.97 +/- 0.66 0.000% * 0.2411% (0.23 0.02 0.02) = 0.000% HN GLU- 25 - QB ALA 110 21.36 +/- 0.40 0.000% * 0.3258% (0.31 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 2755 (7.86, 1.43, 17.92 ppm): 10 chemical-shift based assignments, quality = 0.986, support = 2.76, residual support = 8.14: HN ASP- 62 - QB ALA 61 2.73 +/- 0.13 86.840% * 84.7499% (1.00 2.79 8.28) = 98.205% kept HN PHE 55 - QB ALA 110 4.12 +/- 0.61 11.021% * 12.1327% (0.33 1.20 0.55) = 1.784% kept HN ARG+ 54 - QB ALA 110 5.21 +/- 0.47 1.998% * 0.3911% (0.64 0.02 0.02) = 0.010% HN ARG+ 54 - QB ALA 61 9.80 +/- 0.79 0.047% * 0.5285% (0.87 0.02 0.02) = 0.000% HN PHE 55 - QB ALA 61 9.35 +/- 0.78 0.061% * 0.2731% (0.45 0.02 0.02) = 0.000% HN ASP- 62 - QB ALA 110 10.50 +/- 0.67 0.029% * 0.4498% (0.74 0.02 0.02) = 0.000% HN LEU 31 - QB ALA 61 16.25 +/- 0.75 0.002% * 0.5972% (0.98 0.02 0.02) = 0.000% HN LEU 31 - QB ALA 110 19.29 +/- 0.41 0.001% * 0.4419% (0.73 0.02 0.02) = 0.000% HN LYS+ 38 - QB ALA 61 19.54 +/- 0.62 0.001% * 0.2505% (0.41 0.02 0.02) = 0.000% HN LYS+ 38 - QB ALA 110 24.14 +/- 0.46 0.000% * 0.1853% (0.30 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 2756 (4.32, 2.65, 41.28 ppm): 5 chemical-shift based assignments, quality = 0.843, support = 0.02, residual support = 0.02: HA LEU 104 - HB2 ASP- 62 18.38 +/- 0.97 36.460% * 28.1529% (1.00 0.02 0.02) = 44.883% kept HA GLU- 14 - HB2 ASP- 62 18.01 +/- 0.85 41.000% * 21.5631% (0.76 0.02 0.02) = 38.658% kept HA ALA 12 - HB2 ASP- 62 22.59 +/- 1.93 11.720% * 18.2527% (0.65 0.02 0.02) = 9.354% kept HA TRP 87 - HB2 ASP- 62 24.16 +/- 0.80 7.014% * 12.6499% (0.45 0.02 0.02) = 3.880% kept HA ASP- 86 - HB2 ASP- 62 26.74 +/- 0.69 3.806% * 19.3814% (0.69 0.02 0.02) = 3.226% kept Distance limit 3.36 A violated in 20 structures by 12.10 A, eliminated. Peak unassigned. Peak 2757 (4.32, 2.45, 41.28 ppm): 5 chemical-shift based assignments, quality = 0.794, support = 0.02, residual support = 0.02: HA LEU 104 - HB3 ASP- 62 18.19 +/- 0.95 37.778% * 10.2586% (0.98 1.00 0.02 0.02) = 35.795% kept HA GLU- 14 - HB3 ASP- 62 18.03 +/- 0.84 39.542% * 7.8573% (0.75 1.00 0.02 0.02) = 28.696% kept T HA ASP- 86 - HB3 ASP- 62 26.55 +/- 0.64 3.881% * 70.6236% (0.67 10.00 0.02 0.02) = 25.313% kept HA ALA 12 - HB3 ASP- 62 22.58 +/- 2.08 11.628% * 6.6511% (0.63 1.00 0.02 0.02) = 7.143% kept HA TRP 87 - HB3 ASP- 62 23.98 +/- 0.62 7.172% * 4.6095% (0.44 1.00 0.02 0.02) = 3.053% kept Distance limit 3.10 A violated in 20 structures by 12.28 A, eliminated. Peak unassigned. Peak 2758 (6.93, 4.22, 57.45 ppm): 1 chemical-shift based assignment, quality = 0.154, support = 1.01, residual support = 3.83: HN LYS+ 65 - HA ASP- 62 3.27 +/- 0.16 100.000% *100.0000% (0.15 1.01 3.83) = 100.000% kept Distance limit 3.53 A violated in 0 structures by 0.01 A, kept. Not enough quality. Peak unassigned. Peak 2759 (7.86, 4.22, 57.45 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 3.84, residual support = 41.0: O HN ASP- 62 - HA ASP- 62 2.79 +/- 0.03 99.988% * 98.6055% (1.00 3.84 41.02) = 100.000% kept HN ARG+ 54 - HA ASP- 62 15.02 +/- 0.61 0.004% * 0.4469% (0.87 0.02 0.02) = 0.000% HN PHE 55 - HA ASP- 62 13.79 +/- 0.65 0.007% * 0.2310% (0.45 0.02 0.02) = 0.000% HN LEU 31 - HA ASP- 62 20.52 +/- 0.64 0.001% * 0.5049% (0.98 0.02 0.02) = 0.000% HN LYS+ 38 - HA ASP- 62 22.28 +/- 0.59 0.000% * 0.2118% (0.41 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 2760 (7.60, 2.65, 41.28 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 5.25, residual support = 42.5: HN LEU 63 - HB2 ASP- 62 3.14 +/- 0.62 99.828% * 98.7160% (0.97 5.25 42.55) = 99.999% kept HN ILE 56 - HB2 ASP- 62 10.35 +/- 0.55 0.133% * 0.3492% (0.90 0.02 0.02) = 0.000% HN LYS+ 111 - HB2 ASP- 62 12.49 +/- 0.76 0.036% * 0.2048% (0.53 0.02 0.02) = 0.000% HZ2 TRP 87 - HB2 ASP- 62 21.23 +/- 0.75 0.001% * 0.1895% (0.49 0.02 0.02) = 0.000% HD21 ASN 28 - HB2 ASP- 62 24.12 +/- 0.82 0.001% * 0.2674% (0.69 0.02 0.02) = 0.000% HN ALA 84 - HB2 ASP- 62 23.42 +/- 0.61 0.001% * 0.2048% (0.53 0.02 0.02) = 0.000% HE21 GLN 32 - HB2 ASP- 62 27.48 +/- 0.94 0.000% * 0.0682% (0.18 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.03 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 2.52 +/- 0.29 99.995% * 98.1827% (0.69 3.84 41.02) = 100.000% kept HN ARG+ 54 - HB2 ASP- 62 13.62 +/- 0.68 0.005% * 0.7190% (0.97 0.02 0.02) = 0.000% HN LEU 31 - HB2 ASP- 62 21.02 +/- 0.87 0.000% * 0.4519% (0.61 0.02 0.02) = 0.000% HN LYS+ 38 - HB2 ASP- 62 23.06 +/- 1.03 0.000% * 0.6463% (0.87 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.02 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 3.01 +/- 0.57 99.856% * 98.7160% (0.95 5.25 42.55) = 100.000% kept HN ILE 56 - HB3 ASP- 62 10.30 +/- 0.65 0.111% * 0.3492% (0.88 0.02 0.02) = 0.000% HN LYS+ 111 - HB3 ASP- 62 12.40 +/- 0.74 0.030% * 0.2048% (0.52 0.02 0.02) = 0.000% HZ2 TRP 87 - HB3 ASP- 62 21.02 +/- 0.74 0.001% * 0.1895% (0.48 0.02 0.02) = 0.000% HD21 ASN 28 - HB3 ASP- 62 23.93 +/- 0.71 0.001% * 0.2674% (0.67 0.02 0.02) = 0.000% HN ALA 84 - HB3 ASP- 62 23.26 +/- 0.76 0.001% * 0.2048% (0.52 0.02 0.02) = 0.000% HE21 GLN 32 - HB3 ASP- 62 27.32 +/- 0.96 0.000% * 0.0682% (0.17 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.04 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 2.51 +/- 0.29 99.986% * 98.6055% (0.98 3.84 41.02) = 100.000% kept HN PHE 55 - HB3 ASP- 62 12.06 +/- 0.91 0.009% * 0.2310% (0.44 0.02 0.02) = 0.000% HN ARG+ 54 - HB3 ASP- 62 13.59 +/- 0.83 0.004% * 0.4469% (0.85 0.02 0.02) = 0.000% HN LEU 31 - HB3 ASP- 62 20.83 +/- 0.86 0.000% * 0.5049% (0.96 0.02 0.02) = 0.000% HN LYS+ 38 - HB3 ASP- 62 22.88 +/- 0.87 0.000% * 0.2118% (0.40 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.02 A, kept. Peak 2764 (1.82, 3.50, 57.67 ppm): 9 chemical-shift based assignments, quality = 0.982, support = 1.9, residual support = 5.19: QB LYS+ 66 - HA LEU 63 2.92 +/- 0.34 95.445% * 46.4430% (1.00 1.83 5.34) = 95.818% kept QB LYS+ 65 - HA LEU 63 5.33 +/- 0.33 3.789% * 51.0102% (0.57 3.55 1.67) = 4.177% kept HG LEU 123 - HA LEU 63 6.89 +/- 0.59 0.700% * 0.2870% (0.57 0.02 0.02) = 0.004% HB2 LEU 71 - HA LEU 63 11.29 +/- 0.78 0.039% * 0.2667% (0.53 0.02 0.02) = 0.000% HB VAL 41 - HA LEU 63 13.64 +/- 0.51 0.011% * 0.4796% (0.95 0.02 0.02) = 0.000% HG2 PRO 93 - HA LEU 63 15.19 +/- 0.92 0.006% * 0.4547% (0.90 0.02 0.02) = 0.000% HG12 ILE 103 - HA LEU 63 16.53 +/- 0.70 0.004% * 0.4235% (0.84 0.02 0.02) = 0.000% QB LYS+ 102 - HA LEU 63 16.74 +/- 0.68 0.003% * 0.3482% (0.69 0.02 0.02) = 0.000% HB3 PRO 52 - HA LEU 63 17.47 +/- 1.50 0.003% * 0.2870% (0.57 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.04 A, kept. Peak 2765 (7.29, 3.50, 57.67 ppm): 4 chemical-shift based assignments, quality = 0.524, support = 1.57, residual support = 5.35: HN LYS+ 66 - HA LEU 63 3.62 +/- 0.15 80.517% * 52.3873% (0.53 1.61 5.34) = 95.699% kept QE PHE 59 - HA LEU 63 4.98 +/- 0.76 17.498% * 6.2791% (0.14 0.75 1.22) = 2.493% kept QD PHE 60 - HA LEU 63 6.87 +/- 0.55 1.984% * 40.1632% (0.97 0.67 11.55) = 1.808% kept HN LYS+ 81 - HA LEU 63 24.26 +/- 0.42 0.001% * 1.1704% (0.95 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.03 A, kept. Peak 2766 (7.59, 3.50, 57.67 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 7.54, residual support = 243.6: O HN LEU 63 - HA LEU 63 2.76 +/- 0.03 99.981% * 99.0656% (1.00 7.54 243.63) = 100.000% kept HN ILE 56 - HA LEU 63 13.07 +/- 0.41 0.009% * 0.2611% (0.99 0.02 0.02) = 0.000% HN LYS+ 111 - HA LEU 63 13.58 +/- 0.84 0.008% * 0.1913% (0.73 0.02 0.02) = 0.000% HZ2 TRP 87 - HA LEU 63 18.69 +/- 0.35 0.001% * 0.0813% (0.31 0.02 0.02) = 0.000% HN ALA 84 - HA LEU 63 22.29 +/- 0.43 0.000% * 0.1913% (0.73 0.02 0.02) = 0.000% HD21 ASN 28 - HA LEU 63 21.61 +/- 0.59 0.000% * 0.1282% (0.49 0.02 0.02) = 0.000% HE21 GLN 32 - HA LEU 63 23.75 +/- 0.76 0.000% * 0.0813% (0.31 0.02 0.02) = 0.000% Distance limit 3.22 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 = 11.5: T HA PHE 60 - HB2 LEU 63 2.66 +/- 0.50 99.527% * 98.4768% (0.49 10.00 1.50 11.55) = 99.999% kept HA ALA 120 - HB2 LEU 63 9.91 +/- 0.73 0.097% * 0.1419% (0.53 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HB2 LEU 63 7.67 +/- 0.22 0.259% * 0.0472% (0.18 1.00 0.02 1.67) = 0.000% QB SER 117 - HB2 LEU 63 11.44 +/- 0.82 0.043% * 0.2644% (0.98 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HB2 LEU 63 11.88 +/- 0.71 0.029% * 0.2490% (0.92 1.00 0.02 0.02) = 0.000% HB THR 94 - HB2 LEU 63 12.93 +/- 0.40 0.014% * 0.2340% (0.87 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 LEU 63 11.19 +/- 0.75 0.027% * 0.0601% (0.22 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 LEU 63 18.14 +/- 0.34 0.002% * 0.2603% (0.97 1.00 0.02 0.02) = 0.000% QB SER 48 - HB2 LEU 63 17.94 +/- 0.68 0.002% * 0.2062% (0.76 1.00 0.02 0.02) = 0.000% QB SER 85 - HB2 LEU 63 21.34 +/- 0.38 0.001% * 0.0601% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 2768 (6.48, 1.34, 41.55 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 7.3, residual support = 55.2: HN ALA 64 - HB2 LEU 63 2.84 +/- 0.25 100.000% *100.0000% (0.57 7.30 55.17) = 100.000% kept Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 2769 (6.99, 1.34, 41.55 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 2.7, residual support = 19.2: QE PHE 72 - HB2 LEU 63 3.34 +/- 0.64 99.973% * 99.3616% (0.99 2.70 19.16) = 100.000% kept HN ALA 47 - HB2 LEU 63 14.45 +/- 0.56 0.021% * 0.3330% (0.45 0.02 0.02) = 0.000% HD22 ASN 28 - HB2 LEU 63 18.27 +/- 0.88 0.006% * 0.3054% (0.41 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.03 A, kept. Peak 2770 (7.59, 1.34, 41.55 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 7.99, residual support = 243.6: O HN LEU 63 - HB2 LEU 63 2.16 +/- 0.11 99.990% * 99.1181% (1.00 7.99 243.63) = 100.000% kept HN ILE 56 - HB2 LEU 63 11.10 +/- 0.46 0.006% * 0.2464% (0.99 0.02 0.02) = 0.000% HN LYS+ 111 - HB2 LEU 63 12.09 +/- 0.91 0.004% * 0.1805% (0.73 0.02 0.02) = 0.000% HZ2 TRP 87 - HB2 LEU 63 16.53 +/- 0.44 0.001% * 0.0767% (0.31 0.02 0.02) = 0.000% HN ALA 84 - HB2 LEU 63 19.58 +/- 0.48 0.000% * 0.1805% (0.73 0.02 0.02) = 0.000% HD21 ASN 28 - HB2 LEU 63 19.42 +/- 0.85 0.000% * 0.1210% (0.49 0.02 0.02) = 0.000% HE21 GLN 32 - HB2 LEU 63 22.67 +/- 0.99 0.000% * 0.0767% (0.31 0.02 0.02) = 0.000% Distance limit 3.21 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 4.42 +/- 0.10 99.717% * 98.5501% (0.76 4.54 42.55) = 99.999% kept HN PHE 55 - HB2 LEU 63 13.26 +/- 0.49 0.141% * 0.5091% (0.90 0.02 0.02) = 0.001% HN LEU 31 - HB2 LEU 63 16.14 +/- 1.02 0.046% * 0.4741% (0.84 0.02 0.02) = 0.000% HN ARG+ 54 - HB2 LEU 63 14.28 +/- 0.37 0.089% * 0.2334% (0.41 0.02 0.02) = 0.000% HN ALA 88 - HB2 LEU 63 21.32 +/- 0.39 0.008% * 0.2334% (0.41 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.35 A, kept. Peak 2772 (6.48, 0.88, 41.55 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 6.81, residual support = 55.2: HN ALA 64 - HB3 LEU 63 3.41 +/- 0.44 100.000% *100.0000% (0.57 6.81 55.17) = 100.000% kept Distance limit 3.95 A violated in 0 structures by 0.06 A, kept. Peak 2773 (6.72, 0.88, 41.55 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 3.09, residual support = 19.2: T HZ PHE 72 - HB3 LEU 63 3.26 +/- 0.98 99.971% * 99.9822% (0.87 10.00 3.09 19.16) = 100.000% kept HZ2 TRP 27 - HB3 LEU 63 14.51 +/- 1.16 0.029% * 0.0178% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 1 structures by 0.18 A, kept. Peak 2774 (7.59, 0.88, 41.55 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 7.61, residual support = 243.6: O HN LEU 63 - HB3 LEU 63 3.41 +/- 0.11 99.908% * 99.0744% (1.00 7.61 243.63) = 100.000% kept HN ILE 56 - HB3 LEU 63 12.65 +/- 0.49 0.039% * 0.2586% (0.99 0.02 0.02) = 0.000% HN LYS+ 111 - HB3 LEU 63 12.97 +/- 1.02 0.036% * 0.1895% (0.73 0.02 0.02) = 0.000% HZ2 TRP 87 - HB3 LEU 63 16.31 +/- 0.66 0.009% * 0.0805% (0.31 0.02 0.02) = 0.000% HN ALA 84 - HB3 LEU 63 20.01 +/- 0.72 0.003% * 0.1895% (0.73 0.02 0.02) = 0.000% HD21 ASN 28 - HB3 LEU 63 19.25 +/- 1.14 0.003% * 0.1270% (0.49 0.02 0.02) = 0.000% HE21 GLN 32 - HB3 LEU 63 21.81 +/- 1.19 0.002% * 0.0805% (0.31 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 2775 (7.60, 1.06, 26.21 ppm): 7 chemical-shift based assignments, quality = 0.764, support = 7.59, residual support = 243.6: HN LEU 63 - HG LEU 63 2.96 +/- 0.51 98.562% * 98.9462% (0.76 7.59 243.63) = 99.999% kept QE PHE 60 - HG LEU 63 7.36 +/- 0.92 1.351% * 0.0675% (0.20 0.02 11.55) = 0.001% HN ILE 56 - HG LEU 63 11.28 +/- 0.87 0.038% * 0.2207% (0.65 0.02 0.02) = 0.000% HN LYS+ 111 - HG LEU 63 11.30 +/- 1.20 0.041% * 0.0949% (0.28 0.02 0.02) = 0.000% HZ2 TRP 87 - HG LEU 63 17.09 +/- 0.69 0.005% * 0.2608% (0.76 0.02 0.02) = 0.000% HD21 ASN 28 - HG LEU 63 20.44 +/- 0.65 0.002% * 0.3150% (0.92 0.02 0.02) = 0.000% HN ALA 84 - HG LEU 63 20.44 +/- 0.57 0.002% * 0.0949% (0.28 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 1 structures by 0.08 A, kept. Peak 2776 (3.94, 0.58, 26.34 ppm): 30 chemical-shift based assignments, quality = 0.135, support = 3.28, residual support = 11.5: T HA PHE 60 - QD1 LEU 63 2.69 +/- 0.36 97.714% * 88.3934% (0.14 10.00 3.28 11.55) = 99.992% kept HA LYS+ 121 - QD1 LEU 104 6.08 +/- 0.69 1.159% * 0.1476% (0.23 1.00 0.02 0.02) = 0.002% HA ALA 120 - QD1 LEU 63 7.85 +/- 0.36 0.225% * 0.6178% (0.95 1.00 0.02 0.02) = 0.002% HA LYS+ 121 - QD1 LEU 63 8.55 +/- 0.44 0.142% * 0.6029% (0.92 1.00 0.02 0.02) = 0.001% QB SER 117 - QD1 LEU 63 8.15 +/- 0.57 0.203% * 0.3962% (0.61 1.00 0.02 0.02) = 0.001% HB THR 94 - QD1 LEU 63 9.22 +/- 0.35 0.084% * 0.6303% (0.97 1.00 0.02 0.02) = 0.001% HA LYS+ 65 - QD1 LEU 63 8.50 +/- 0.25 0.124% * 0.3698% (0.57 1.00 0.02 1.67) = 0.001% T HA PHE 60 - QD1 LEU 73 9.97 +/- 0.85 0.045% * 0.8839% (0.14 10.00 0.02 1.47) = 0.000% HB THR 94 - QD1 LEU 73 11.36 +/- 0.69 0.024% * 0.6303% (0.97 1.00 0.02 0.02) = 0.000% HA ALA 120 - QD1 LEU 104 8.98 +/- 0.43 0.094% * 0.1512% (0.23 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QD1 LEU 73 11.66 +/- 1.37 0.024% * 0.4225% (0.65 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QD1 LEU 63 11.19 +/- 0.62 0.024% * 0.4225% (0.65 1.00 0.02 0.02) = 0.000% QB SER 117 - QD1 LEU 104 9.72 +/- 0.46 0.061% * 0.0970% (0.15 1.00 0.02 0.02) = 0.000% QB SER 85 - QD1 LEU 73 12.78 +/- 0.42 0.011% * 0.4225% (0.65 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - QD1 LEU 73 12.69 +/- 0.48 0.011% * 0.3698% (0.57 1.00 0.02 0.02) = 0.000% QB SER 48 - QD1 LEU 73 14.22 +/- 0.49 0.006% * 0.6517% (1.00 1.00 0.02 0.02) = 0.000% T HA PHE 60 - QD1 LEU 104 12.34 +/- 0.72 0.014% * 0.2164% (0.03 10.00 0.02 0.02) = 0.000% QB SER 48 - QD1 LEU 63 14.88 +/- 0.60 0.004% * 0.6517% (1.00 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD1 LEU 63 14.98 +/- 0.51 0.004% * 0.5666% (0.87 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - QD1 LEU 73 16.38 +/- 0.69 0.002% * 0.6029% (0.92 1.00 0.02 0.02) = 0.000% HA ALA 120 - QD1 LEU 73 16.63 +/- 0.61 0.002% * 0.6178% (0.95 1.00 0.02 0.02) = 0.000% QB SER 85 - QD1 LEU 63 16.69 +/- 0.28 0.002% * 0.4225% (0.65 1.00 0.02 0.02) = 0.000% QB SER 117 - QD1 LEU 73 16.56 +/- 0.61 0.002% * 0.3962% (0.61 1.00 0.02 0.02) = 0.000% HB THR 94 - QD1 LEU 104 14.50 +/- 0.54 0.005% * 0.1543% (0.24 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD1 LEU 73 19.24 +/- 0.62 0.001% * 0.5666% (0.87 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - QD1 LEU 104 14.90 +/- 0.83 0.005% * 0.0905% (0.14 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QD1 LEU 104 15.92 +/- 1.64 0.004% * 0.1034% (0.16 1.00 0.02 0.02) = 0.000% QB SER 85 - QD1 LEU 104 19.27 +/- 0.54 0.001% * 0.1034% (0.16 1.00 0.02 0.02) = 0.000% QB SER 48 - QD1 LEU 104 21.99 +/- 0.49 0.000% * 0.1595% (0.24 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD1 LEU 104 23.86 +/- 0.44 0.000% * 0.1387% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.54 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 = 2.47, residual support = 12.5: T HZ3 TRP 27 - QD1 LEU 73 1.95 +/- 0.24 99.940% * 98.4449% (0.49 10.00 2.47 12.50) = 100.000% kept T HZ3 TRP 27 - QD1 LEU 63 9.61 +/- 0.42 0.011% * 0.9844% (0.49 10.00 0.02 0.02) = 0.000% HZ PHE 45 - QD1 LEU 73 7.54 +/- 0.77 0.039% * 0.1469% (0.73 1.00 0.02 0.02) = 0.000% HZ PHE 45 - QD1 LEU 63 10.15 +/- 0.37 0.007% * 0.1469% (0.73 1.00 0.02 0.02) = 0.000% T HZ3 TRP 27 - QD1 LEU 104 12.74 +/- 0.57 0.002% * 0.2410% (0.12 10.00 0.02 0.02) = 0.000% HZ PHE 45 - QD1 LEU 104 13.02 +/- 0.48 0.001% * 0.0359% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 2778 (7.28, 0.58, 26.34 ppm): 15 chemical-shift based assignments, quality = 0.615, support = 1.05, residual support = 4.69: QE PHE 59 - QD1 LEU 63 2.44 +/- 0.37 87.628% * 17.7542% (0.49 0.71 1.22) = 66.357% kept QD PHE 60 - QD1 LEU 63 4.02 +/- 0.70 10.272% * 76.7145% (0.87 1.72 11.55) = 33.611% kept HN LYS+ 66 - QD1 LEU 63 6.49 +/- 0.14 0.314% * 0.9720% (0.95 0.02 5.34) = 0.013% HN PHE 59 - QD1 LEU 63 5.43 +/- 0.61 1.532% * 0.1799% (0.18 0.02 1.22) = 0.012% QD PHE 60 - QD1 LEU 73 7.96 +/- 0.89 0.144% * 0.8913% (0.87 0.02 1.47) = 0.005% QE PHE 59 - QD1 LEU 104 8.74 +/- 0.45 0.061% * 0.1224% (0.12 0.02 0.02) = 0.000% HN LYS+ 66 - QD1 LEU 73 12.57 +/- 0.46 0.007% * 0.9720% (0.95 0.02 0.02) = 0.000% QE PHE 59 - QD1 LEU 73 10.98 +/- 0.68 0.013% * 0.5001% (0.49 0.02 0.02) = 0.000% HN LYS+ 81 - QD1 LEU 73 12.04 +/- 0.32 0.008% * 0.5406% (0.53 0.02 0.02) = 0.000% QD PHE 60 - QD1 LEU 104 12.16 +/- 0.95 0.008% * 0.2182% (0.21 0.02 0.02) = 0.000% HN LYS+ 66 - QD1 LEU 104 12.51 +/- 0.63 0.006% * 0.2379% (0.23 0.02 0.02) = 0.000% HN PHE 59 - QD1 LEU 73 14.23 +/- 0.90 0.004% * 0.1799% (0.18 0.02 0.02) = 0.000% HN LYS+ 81 - QD1 LEU 63 17.29 +/- 0.37 0.001% * 0.5406% (0.53 0.02 0.02) = 0.000% HN PHE 59 - QD1 LEU 104 14.75 +/- 0.53 0.003% * 0.0440% (0.04 0.02 0.02) = 0.000% HN LYS+ 81 - QD1 LEU 104 22.28 +/- 0.56 0.000% * 0.1323% (0.13 0.02 0.02) = 0.000% Distance limit 2.96 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 = 0.754, support = 6.44, residual support = 239.4: HN LEU 63 - QD1 LEU 63 3.63 +/- 0.25 74.852% * 90.4958% (0.76 6.53 243.63) = 98.177% kept QE PHE 60 - QD1 LEU 63 5.08 +/- 0.94 18.555% * 6.7153% (0.20 1.87 11.55) = 1.806% kept HD21 ASN 28 - QD1 LEU 73 6.98 +/- 0.24 1.569% * 0.3350% (0.92 0.02 0.02) = 0.008% HZ2 TRP 87 - QD1 LEU 73 7.54 +/- 0.54 1.060% * 0.2773% (0.76 0.02 0.02) = 0.004% QE PHE 60 - QD1 LEU 73 6.58 +/- 0.92 2.651% * 0.0718% (0.20 0.02 1.47) = 0.003% HN ILE 56 - QD1 LEU 63 8.98 +/- 0.48 0.334% * 0.2347% (0.65 0.02 0.02) = 0.001% HN LYS+ 111 - QD1 LEU 63 8.57 +/- 0.79 0.550% * 0.1009% (0.28 0.02 0.02) = 0.001% HN LEU 63 - QD1 LEU 73 11.82 +/- 0.66 0.062% * 0.2773% (0.76 0.02 0.02) = 0.000% HZ2 TRP 87 - QD1 LEU 63 12.41 +/- 0.34 0.047% * 0.2773% (0.76 0.02 0.02) = 0.000% HN ALA 84 - QD1 LEU 73 10.94 +/- 0.46 0.102% * 0.1009% (0.28 0.02 0.02) = 0.000% HD21 ASN 28 - QD1 LEU 63 15.42 +/- 0.41 0.013% * 0.3350% (0.92 0.02 0.02) = 0.000% HN LEU 63 - QD1 LEU 104 12.26 +/- 0.55 0.053% * 0.0679% (0.19 0.02 0.02) = 0.000% HN ILE 56 - QD1 LEU 73 15.75 +/- 0.84 0.011% * 0.2347% (0.65 0.02 0.02) = 0.000% HZ2 TRP 87 - QD1 LEU 104 13.58 +/- 0.53 0.028% * 0.0679% (0.19 0.02 0.02) = 0.000% HN ALA 84 - QD1 LEU 63 15.30 +/- 0.37 0.014% * 0.1009% (0.28 0.02 0.02) = 0.000% QE PHE 60 - QD1 LEU 104 12.22 +/- 1.38 0.061% * 0.0176% (0.05 0.02 0.02) = 0.000% HN LYS+ 111 - QD1 LEU 73 16.41 +/- 0.58 0.009% * 0.1009% (0.28 0.02 0.02) = 0.000% HD21 ASN 28 - QD1 LEU 104 17.11 +/- 0.66 0.007% * 0.0820% (0.23 0.02 0.02) = 0.000% HN LYS+ 111 - QD1 LEU 104 14.95 +/- 0.31 0.016% * 0.0247% (0.07 0.02 0.02) = 0.000% HN ILE 56 - QD1 LEU 104 18.03 +/- 0.63 0.005% * 0.0575% (0.16 0.02 0.02) = 0.000% HN ALA 84 - QD1 LEU 104 19.29 +/- 0.53 0.003% * 0.0247% (0.07 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.09 A, kept. Peak 2782 (6.47, 2.84, 53.98 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 4.23, residual support = 19.8: O HN ALA 64 - HA ALA 64 2.85 +/- 0.01 100.000% *100.0000% (0.97 4.23 19.80) = 100.000% kept Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 2783 (6.70, 2.84, 53.98 ppm): 3 chemical-shift based assignments, quality = 0.781, support = 3.05, residual support = 42.2: T QD PHE 72 - HA ALA 64 2.75 +/- 0.57 61.689% * 60.4788% (0.87 10.00 3.14 42.25) = 71.160% kept T HZ PHE 72 - HA ALA 64 3.38 +/- 0.66 38.305% * 39.4733% (0.57 10.00 2.81 42.25) = 28.840% kept QE PHE 45 - HA ALA 64 13.32 +/- 0.54 0.005% * 0.0479% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 2785 (7.34, 2.84, 53.98 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 1.04, residual support = 3.71: HN LEU 67 - HA ALA 64 2.98 +/- 0.14 99.787% * 91.7029% (0.87 1.04 3.71) = 99.996% kept QE PHE 95 - HA ALA 64 8.81 +/- 0.79 0.190% * 1.9905% (0.98 0.02 0.02) = 0.004% HE3 TRP 27 - HA ALA 64 13.71 +/- 0.28 0.011% * 1.1497% (0.57 0.02 0.02) = 0.000% QD PHE 55 - HA ALA 64 15.65 +/- 0.63 0.005% * 1.3137% (0.65 0.02 0.02) = 0.000% HN THR 23 - HA ALA 64 18.21 +/- 0.28 0.002% * 2.0127% (0.99 0.02 0.02) = 0.000% HD2 HIS 22 - HA ALA 64 16.34 +/- 0.43 0.004% * 0.7621% (0.38 0.02 0.02) = 0.000% HD1 TRP 49 - HA ALA 64 23.15 +/- 1.99 0.001% * 1.0684% (0.53 0.02 0.02) = 0.000% Distance limit 3.92 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 = 2.3, residual support = 8.61: QG2 VAL 18 - QB ALA 64 2.57 +/- 0.42 98.082% * 95.6236% (0.84 2.30 8.61) = 99.991% kept QD2 LEU 73 - QB ALA 64 5.52 +/- 0.44 1.348% * 0.3734% (0.38 0.02 0.20) = 0.005% QG1 VAL 43 - QB ALA 64 8.70 +/- 0.44 0.095% * 0.9752% (0.98 0.02 0.02) = 0.001% QD1 ILE 19 - QB ALA 64 7.38 +/- 0.36 0.239% * 0.3734% (0.38 0.02 0.02) = 0.001% QG2 THR 46 - QB ALA 64 9.04 +/- 0.53 0.076% * 0.7225% (0.73 0.02 0.02) = 0.001% QG1 VAL 41 - QB ALA 64 9.86 +/- 0.45 0.043% * 0.9861% (0.99 0.02 0.02) = 0.000% QD1 ILE 56 - QB ALA 64 8.89 +/- 0.76 0.093% * 0.1742% (0.18 0.02 0.02) = 0.000% HG LEU 31 - QB ALA 64 12.17 +/- 0.74 0.012% * 0.5235% (0.53 0.02 0.02) = 0.000% QD2 LEU 104 - QB ALA 64 12.49 +/- 0.62 0.012% * 0.2481% (0.25 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.06 A, kept. Peak 2787 (1.44, 0.40, 18.57 ppm): 13 chemical-shift based assignments, quality = 0.924, support = 1.37, residual support = 6.44: QB ALA 61 - QB ALA 64 4.26 +/- 0.27 57.425% * 16.3727% (0.92 1.20 7.37) = 58.667% kept HB3 LEU 67 - QB ALA 64 5.48 +/- 0.52 13.930% * 20.6898% (0.99 1.41 3.71) = 17.984% kept QG LYS+ 66 - QB ALA 64 5.93 +/- 0.39 8.785% * 28.7166% (0.98 1.98 8.63) = 15.742% kept HG LEU 73 - QB ALA 64 7.22 +/- 0.41 2.767% * 22.7228% (0.87 1.77 0.20) = 3.923% kept HG LEU 67 - QB ALA 64 5.98 +/- 1.04 12.571% * 2.7567% (0.28 0.67 3.71) = 2.162% kept HG12 ILE 19 - QB ALA 64 7.13 +/- 0.45 3.133% * 7.7335% (0.65 0.81 0.02) = 1.512% kept HG LEU 40 - QB ALA 64 9.16 +/- 0.85 0.700% * 0.1110% (0.38 0.02 0.02) = 0.005% HB3 LEU 115 - QB ALA 64 10.05 +/- 0.75 0.341% * 0.1110% (0.38 0.02 0.02) = 0.002% QB ALA 110 - QB ALA 64 11.52 +/- 0.79 0.151% * 0.2147% (0.73 0.02 0.02) = 0.002% HG LEU 80 - QB ALA 64 14.17 +/- 0.75 0.045% * 0.2260% (0.76 0.02 0.02) = 0.001% HD3 LYS+ 121 - QB ALA 64 12.83 +/- 1.72 0.103% * 0.0456% (0.15 0.02 0.02) = 0.000% HB2 LEU 80 - QB ALA 64 14.47 +/- 0.46 0.038% * 0.0737% (0.25 0.02 0.02) = 0.000% HG2 LYS+ 102 - QB ALA 64 17.93 +/- 1.22 0.011% * 0.2260% (0.76 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.21 A, kept. Peak 2788 (1.44, 2.84, 53.98 ppm): 13 chemical-shift based assignments, quality = 0.922, support = 1.85, residual support = 4.6: HB3 LEU 67 - HA ALA 64 4.42 +/- 0.59 56.455% * 32.8525% (0.99 1.77 3.71) = 71.945% kept QG LYS+ 66 - HA ALA 64 6.09 +/- 0.37 9.574% * 44.3283% (0.98 2.41 8.63) = 16.463% kept HG LEU 67 - HA ALA 64 5.20 +/- 0.86 26.453% * 9.0050% (0.28 1.73 3.71) = 9.240% kept QB ALA 61 - HA ALA 64 6.67 +/- 0.21 5.017% * 11.9698% (0.92 0.69 7.37) = 2.330% kept HG LEU 73 - HA ALA 64 9.18 +/- 0.29 0.794% * 0.3250% (0.87 0.02 0.20) = 0.010% HG12 ILE 19 - HA ALA 64 9.86 +/- 0.53 0.543% * 0.2423% (0.65 0.02 0.02) = 0.005% HG LEU 40 - HA ALA 64 9.28 +/- 1.03 0.846% * 0.1406% (0.38 0.02 0.02) = 0.005% HB3 LEU 115 - HA ALA 64 12.04 +/- 0.89 0.154% * 0.1406% (0.38 0.02 0.02) = 0.001% QB ALA 110 - HA ALA 64 14.59 +/- 0.94 0.047% * 0.2720% (0.73 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA ALA 64 13.89 +/- 2.10 0.087% * 0.0578% (0.15 0.02 0.02) = 0.000% HG LEU 80 - HA ALA 64 18.34 +/- 0.93 0.012% * 0.2863% (0.76 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA ALA 64 20.08 +/- 1.53 0.007% * 0.2863% (0.76 0.02 0.02) = 0.000% HB2 LEU 80 - HA ALA 64 18.75 +/- 0.52 0.010% * 0.0934% (0.25 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.14 A, kept. Peak 2789 (2.28, 0.40, 18.57 ppm): 9 chemical-shift based assignments, quality = 0.764, support = 2.71, residual support = 42.2: T HB3 PHE 72 - QB ALA 64 2.83 +/- 0.38 97.655% * 99.3598% (0.76 10.00 2.71 42.25) = 99.997% kept QG GLU- 15 - QB ALA 64 6.80 +/- 0.96 1.142% * 0.1230% (0.95 1.00 0.02 0.02) = 0.001% HB2 ASP- 44 - QB ALA 64 6.76 +/- 0.59 0.781% * 0.1128% (0.87 1.00 0.02 0.02) = 0.001% QG GLU- 14 - QB ALA 64 8.56 +/- 0.69 0.191% * 0.1086% (0.84 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - QB ALA 64 8.54 +/- 1.11 0.209% * 0.0443% (0.34 1.00 0.02 0.02) = 0.000% QB MET 11 - QB ALA 64 14.28 +/- 1.72 0.013% * 0.1166% (0.90 1.00 0.02 0.02) = 0.000% QG GLN 90 - QB ALA 64 17.85 +/- 0.76 0.002% * 0.0893% (0.69 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - QB ALA 64 15.71 +/- 0.96 0.004% * 0.0228% (0.18 1.00 0.02 0.02) = 0.000% HG2 MET 92 - QB ALA 64 17.40 +/- 0.88 0.002% * 0.0228% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.54 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 = 2.58, residual support = 7.37: T HA ALA 61 - QB ALA 64 3.08 +/- 0.38 98.380% * 99.8142% (1.00 10.00 2.58 7.37) = 99.999% kept HD2 PRO 68 - QB ALA 64 6.75 +/- 0.59 1.425% * 0.0923% (0.92 1.00 0.02 0.02) = 0.001% HD3 PRO 58 - QB ALA 64 9.40 +/- 0.41 0.131% * 0.0487% (0.49 1.00 0.02 0.02) = 0.000% HA VAL 75 - QB ALA 64 10.99 +/- 0.25 0.056% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HA VAL 24 - QB ALA 64 15.37 +/- 0.36 0.008% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 2791 (3.99, 0.40, 18.57 ppm): 10 chemical-shift based assignments, quality = 0.897, support = 1.84, residual support = 8.61: HA VAL 18 - QB ALA 64 3.15 +/- 0.26 98.980% * 92.8642% (0.90 1.84 8.61) = 99.995% kept HA VAL 70 - QB ALA 64 7.27 +/- 0.65 0.907% * 0.4639% (0.41 0.02 0.02) = 0.005% HA GLN 116 - QB ALA 64 11.34 +/- 0.56 0.052% * 0.4639% (0.41 0.02 0.02) = 0.000% HA LYS+ 33 - QB ALA 64 13.38 +/- 0.62 0.020% * 0.8193% (0.73 0.02 0.02) = 0.000% HA SER 48 - QB ALA 64 15.17 +/- 0.79 0.009% * 1.0674% (0.95 0.02 0.02) = 0.000% HA GLU- 29 - QB ALA 64 15.12 +/- 0.51 0.009% * 0.9787% (0.87 0.02 0.02) = 0.000% HA GLN 32 - QB ALA 64 14.83 +/- 0.58 0.011% * 0.8193% (0.73 0.02 0.02) = 0.000% HD2 PRO 52 - QB ALA 64 15.70 +/- 0.82 0.007% * 0.5936% (0.53 0.02 0.02) = 0.000% HB2 SER 82 - QB ALA 64 18.94 +/- 0.52 0.002% * 1.0674% (0.95 0.02 0.02) = 0.000% HA ALA 88 - QB ALA 64 20.22 +/- 0.44 0.002% * 0.8623% (0.76 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 2792 (4.44, 0.40, 18.57 ppm): 7 chemical-shift based assignments, quality = 0.487, support = 1.22, residual support = 2.45: T HA GLN 17 - QB ALA 64 2.85 +/- 0.36 99.720% * 94.1697% (0.49 10.00 1.22 2.45) = 99.993% kept T HA VAL 42 - QB ALA 64 8.43 +/- 0.46 0.209% * 3.1007% (0.98 10.00 0.02 0.02) = 0.007% T HA PHE 55 - QB ALA 64 12.91 +/- 0.79 0.015% * 2.1729% (0.69 10.00 0.02 0.02) = 0.000% HA THR 46 - QB ALA 64 11.68 +/- 0.86 0.030% * 0.1300% (0.41 1.00 0.02 0.02) = 0.000% HA ALA 110 - QB ALA 64 12.68 +/- 0.80 0.017% * 0.1187% (0.38 1.00 0.02 0.02) = 0.000% HA SER 37 - QB ALA 64 14.60 +/- 0.77 0.007% * 0.1540% (0.49 1.00 0.02 0.02) = 0.000% HA GLN 90 - QB ALA 64 18.69 +/- 0.79 0.002% * 0.1540% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 2793 (8.27, 0.40, 18.57 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 2.25, residual support = 8.61: HN VAL 18 - QB ALA 64 3.33 +/- 0.30 99.919% * 99.5979% (1.00 2.25 8.61) = 100.000% kept HN SER 13 - QB ALA 64 12.02 +/- 1.11 0.065% * 0.2467% (0.28 0.02 0.02) = 0.000% HN GLU- 29 - QB ALA 64 14.70 +/- 0.43 0.016% * 0.1554% (0.18 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 2795 (6.70, 0.40, 18.57 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 5.05, residual support = 42.2: T QD PHE 72 - QB ALA 64 2.40 +/- 0.40 96.526% * 99.8558% (0.87 10.00 5.05 42.25) = 99.998% kept HZ PHE 72 - QB ALA 64 4.49 +/- 0.49 3.457% * 0.0652% (0.57 1.00 0.02 42.25) = 0.002% QE PHE 45 - QB ALA 64 10.71 +/- 0.47 0.017% * 0.0791% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 2796 (6.48, 0.40, 18.57 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 4.23, residual support = 19.8: O HN ALA 64 - QB ALA 64 2.09 +/- 0.08 100.000% *100.0000% (0.57 4.23 19.80) = 100.000% kept Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 2797 (6.92, 3.96, 58.29 ppm): 2 chemical-shift based assignments, quality = 0.705, support = 6.08, residual support = 159.8: O HN LYS+ 65 - HA LYS+ 65 2.80 +/- 0.03 99.995% * 99.9629% (0.71 6.08 159.85) = 100.000% kept HN LYS+ 65 - HA LYS+ 121 14.91 +/- 0.62 0.005% * 0.0371% (0.08 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 2798 (8.65, 3.96, 58.29 ppm): 6 chemical-shift based assignments, quality = 0.84, support = 0.0199, residual support = 0.0199: HN GLY 16 - HA LYS+ 65 6.96 +/- 1.34 70.014% * 34.8898% (0.87 0.02 0.02) = 95.859% kept HN SER 117 - HA LYS+ 121 8.21 +/- 0.29 29.358% * 3.1809% (0.08 0.02 0.02) = 3.665% kept HN SER 117 - HA LYS+ 65 16.97 +/- 0.59 0.375% * 28.1870% (0.71 0.02 0.02) = 0.415% HN GLY 16 - HA LYS+ 121 19.17 +/- 1.24 0.212% * 3.9373% (0.10 0.02 0.02) = 0.033% HN SER 82 - HA LYS+ 65 26.55 +/- 0.47 0.025% * 26.7825% (0.67 0.02 0.02) = 0.027% HN SER 82 - HA LYS+ 121 29.16 +/- 0.62 0.015% * 3.0224% (0.08 0.02 0.02) = 0.002% Distance limit 3.33 A violated in 20 structures by 3.11 A, eliminated. Peak unassigned. Peak 2799 (6.93, 0.40, 18.57 ppm): 1 chemical-shift based assignment, quality = 0.309, support = 4.87, residual support = 28.3: HN LYS+ 65 - QB ALA 64 2.67 +/- 0.22 100.000% *100.0000% (0.31 4.87 28.30) = 100.000% kept Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 2800 (6.97, 2.84, 53.98 ppm): 2 chemical-shift based assignments, quality = 0.647, support = 4.07, residual support = 42.2: QE PHE 72 - HA ALA 64 2.55 +/- 0.33 99.999% * 99.3451% (0.65 4.07 42.25) = 100.000% kept HD22 ASN 28 - HA ALA 64 17.99 +/- 0.31 0.001% * 0.6549% (0.87 0.02 0.02) = 0.000% Distance limit 3.36 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 = 1.8, residual support = 3.83: HA ASP- 62 - QB LYS+ 65 2.03 +/- 0.28 99.999% * 97.8470% (0.80 1.80 3.83) = 100.000% kept HA SER 117 - QB LYS+ 65 13.71 +/- 0.78 0.001% * 0.3015% (0.22 0.02 0.02) = 0.000% HB THR 26 - QB LYS+ 65 20.99 +/- 0.61 0.000% * 0.7666% (0.57 0.02 0.02) = 0.000% HA SER 82 - QB LYS+ 65 25.62 +/- 0.35 0.000% * 0.8760% (0.65 0.02 0.02) = 0.000% HA GLU- 25 - QB LYS+ 65 23.73 +/- 0.48 0.000% * 0.2089% (0.15 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 2802 (6.92, 1.80, 33.13 ppm): 1 chemical-shift based assignment, quality = 0.764, support = 6.56, residual support = 159.8: O HN LYS+ 65 - QB LYS+ 65 2.20 +/- 0.13 100.000% *100.0000% (0.76 6.56 159.85) = 100.000% kept Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 2803 (7.29, 1.80, 33.13 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 5.86, residual support = 26.7: HN LYS+ 66 - QB LYS+ 65 3.07 +/- 0.13 99.305% * 98.6889% (0.53 5.86 26.70) = 99.997% kept QD PHE 60 - QB LYS+ 65 7.49 +/- 0.29 0.503% * 0.6183% (0.97 0.02 0.02) = 0.003% QE PHE 59 - QB LYS+ 65 8.78 +/- 0.50 0.191% * 0.0867% (0.14 0.02 0.02) = 0.000% HN LYS+ 81 - QB LYS+ 65 23.23 +/- 0.31 0.001% * 0.6061% (0.95 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.14 A, kept. Peak 2804 (6.93, 1.50, 25.13 ppm): 1 chemical-shift based assignment, quality = 0.309, support = 5.41, residual support = 159.8: HN LYS+ 65 - HG2 LYS+ 65 2.92 +/- 0.58 100.000% *100.0000% (0.31 5.41 159.85) = 100.000% kept Distance limit 3.74 A violated in 0 structures by 0.02 A, kept. Peak 2805 (3.97, 1.38, 25.13 ppm): 44 chemical-shift based assignments, quality = 0.862, support = 5.26, residual support = 157.2: O T HA LYS+ 65 - HG3 LYS+ 65 2.96 +/- 0.64 96.205% * 57.2471% (0.87 10.00 5.27 159.85) = 98.192% kept T HA GLN 32 - HG3 LYS+ 33 6.03 +/- 0.81 2.589% * 39.1477% (0.59 10.00 4.46 14.19) = 1.807% kept HA2 GLY 16 - HG3 LYS+ 65 7.53 +/- 1.66 0.856% * 0.0528% (0.80 1.00 0.02 0.02) = 0.001% T HA GLN 32 - HG3 LYS+ 102 14.54 +/- 1.97 0.017% * 0.3689% (0.56 10.00 0.02 0.02) = 0.000% T HA LYS+ 121 - HG3 LYS+ 106 10.93 +/- 0.47 0.067% * 0.0375% (0.06 10.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HG3 LYS+ 33 17.24 +/- 1.18 0.005% * 0.4944% (0.75 10.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG3 LYS+ 33 14.20 +/- 2.86 0.031% * 0.0456% (0.69 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - HG3 LYS+ 102 15.13 +/- 1.47 0.012% * 0.0727% (0.11 10.00 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 106 17.70 +/- 0.77 0.004% * 0.1903% (0.29 10.00 0.02 0.02) = 0.000% HB THR 94 - HG3 LYS+ 106 9.79 +/- 0.68 0.137% * 0.0049% (0.07 1.00 0.02 0.02) = 0.000% T HD2 PRO 52 - HG3 LYS+ 106 19.02 +/- 0.49 0.002% * 0.2403% (0.36 10.00 0.02 0.02) = 0.000% HA ALA 120 - HG3 LYS+ 65 13.99 +/- 1.01 0.016% * 0.0296% (0.45 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HG3 LYS+ 106 20.18 +/- 0.69 0.002% * 0.2403% (0.36 10.00 0.02 0.02) = 0.000% T HA LYS+ 121 - HG3 LYS+ 65 17.59 +/- 0.85 0.004% * 0.0893% (0.14 10.00 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 65 23.20 +/- 1.09 0.001% * 0.4533% (0.69 10.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HG3 LYS+ 102 25.12 +/- 1.31 0.000% * 0.4659% (0.71 10.00 0.02 0.02) = 0.000% HA ALA 120 - HG3 LYS+ 106 14.16 +/- 0.34 0.014% * 0.0124% (0.19 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 65 20.08 +/- 1.38 0.002% * 0.0572% (0.87 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 106 16.03 +/- 0.78 0.007% * 0.0179% (0.27 1.00 0.02 0.02) = 0.000% QB SER 85 - HG3 LYS+ 106 16.98 +/- 0.72 0.005% * 0.0222% (0.34 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - HG3 LYS+ 33 21.66 +/- 1.47 0.001% * 0.0771% (0.12 10.00 0.02 0.02) = 0.000% QB SER 85 - HG3 LYS+ 33 20.33 +/- 1.50 0.002% * 0.0456% (0.69 1.00 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 65 20.05 +/- 1.61 0.002% * 0.0271% (0.41 1.00 0.02 0.02) = 0.000% HA ALA 120 - HG3 LYS+ 102 19.12 +/- 1.33 0.003% * 0.0241% (0.36 1.00 0.02 0.02) = 0.000% QB SER 85 - HG3 LYS+ 102 21.08 +/- 1.04 0.001% * 0.0430% (0.65 1.00 0.02 0.02) = 0.000% QB SER 48 - HG3 LYS+ 65 19.88 +/- 1.50 0.002% * 0.0165% (0.25 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 102 22.09 +/- 1.14 0.001% * 0.0347% (0.53 1.00 0.02 0.02) = 0.000% HA ALA 120 - HG3 LYS+ 33 22.02 +/- 1.50 0.001% * 0.0256% (0.39 1.00 0.02 0.02) = 0.000% HB THR 94 - HG3 LYS+ 65 19.41 +/- 1.00 0.002% * 0.0116% (0.18 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG3 LYS+ 102 25.42 +/- 2.32 0.001% * 0.0430% (0.65 1.00 0.02 0.02) = 0.000% HB THR 94 - HG3 LYS+ 102 19.13 +/- 0.88 0.002% * 0.0094% (0.14 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG3 LYS+ 106 22.30 +/- 1.64 0.001% * 0.0222% (0.34 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 33 24.14 +/- 1.32 0.001% * 0.0369% (0.56 1.00 0.02 0.02) = 0.000% QB SER 85 - HG3 LYS+ 65 26.22 +/- 1.00 0.000% * 0.0528% (0.80 1.00 0.02 0.02) = 0.000% HB THR 94 - HG3 LYS+ 33 20.30 +/- 0.92 0.002% * 0.0100% (0.15 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 33 27.71 +/- 1.10 0.000% * 0.0494% (0.75 1.00 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 33 24.84 +/- 1.42 0.000% * 0.0234% (0.36 1.00 0.02 0.02) = 0.000% QB SER 48 - HG3 LYS+ 33 23.16 +/- 1.30 0.001% * 0.0142% (0.22 1.00 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 106 22.22 +/- 0.73 0.001% * 0.0114% (0.17 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 65 28.56 +/- 0.94 0.000% * 0.0427% (0.65 1.00 0.02 0.02) = 0.000% QB SER 48 - HG3 LYS+ 106 20.92 +/- 0.69 0.001% * 0.0069% (0.10 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 102 29.13 +/- 0.98 0.000% * 0.0466% (0.71 1.00 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 102 30.69 +/- 0.74 0.000% * 0.0221% (0.33 1.00 0.02 0.02) = 0.000% QB SER 48 - HG3 LYS+ 102 28.33 +/- 0.74 0.000% * 0.0134% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.05 A, kept. Peak 2806 (7.81, 1.38, 25.13 ppm): 12 chemical-shift based assignments, quality = 0.336, support = 2.69, residual support = 19.6: HN ASP- 105 - HG3 LYS+ 106 4.06 +/- 0.13 99.083% * 91.1618% (0.34 2.69 19.58) = 99.988% kept HN ASP- 105 - HG3 LYS+ 102 9.70 +/- 1.06 0.786% * 1.3164% (0.65 0.02 0.02) = 0.011% HN ALA 88 - HG3 LYS+ 106 14.68 +/- 0.78 0.048% * 0.4800% (0.24 0.02 0.02) = 0.000% HN ASP- 105 - HG3 LYS+ 33 17.54 +/- 0.59 0.016% * 1.3969% (0.69 0.02 0.02) = 0.000% HN ASP- 105 - HG3 LYS+ 65 19.08 +/- 0.64 0.010% * 1.6176% (0.80 0.02 0.02) = 0.000% HN PHE 55 - HG3 LYS+ 65 15.96 +/- 1.49 0.032% * 0.3117% (0.15 0.02 0.02) = 0.000% HN ALA 88 - HG3 LYS+ 102 20.17 +/- 1.12 0.007% * 0.9307% (0.46 0.02 0.02) = 0.000% HN ALA 88 - HG3 LYS+ 33 22.21 +/- 1.31 0.004% * 0.9876% (0.49 0.02 0.02) = 0.000% HN PHE 55 - HG3 LYS+ 106 18.61 +/- 0.74 0.011% * 0.1308% (0.06 0.02 0.02) = 0.000% HN ALA 88 - HG3 LYS+ 65 27.62 +/- 0.91 0.001% * 1.1437% (0.57 0.02 0.02) = 0.000% HN PHE 55 - HG3 LYS+ 33 27.19 +/- 0.91 0.001% * 0.2692% (0.13 0.02 0.02) = 0.000% HN PHE 55 - HG3 LYS+ 102 28.79 +/- 0.92 0.001% * 0.2537% (0.13 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.07 A, kept. Peak 2807 (7.29, 4.07, 57.65 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 4.99, residual support = 113.0: O HN LYS+ 66 - HA LYS+ 66 2.90 +/- 0.02 99.896% * 98.4639% (0.53 4.99 113.00) = 100.000% kept QD PHE 60 - HA LYS+ 66 10.78 +/- 0.34 0.039% * 0.7244% (0.97 0.02 0.02) = 0.000% QE PHE 59 - HA LYS+ 66 9.96 +/- 0.57 0.065% * 0.1016% (0.14 0.02 0.02) = 0.000% HN LYS+ 81 - HA LYS+ 66 28.57 +/- 0.28 0.000% * 0.7101% (0.95 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 2808 (7.29, 1.82, 33.88 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 4.94, residual support = 113.0: O HN LYS+ 66 - QB LYS+ 66 2.33 +/- 0.08 99.762% * 98.4482% (0.53 4.94 113.00) = 99.999% kept QD PHE 60 - QB LYS+ 66 8.61 +/- 0.41 0.042% * 0.7318% (0.97 0.02 0.02) = 0.000% QE PHE 59 - QB LYS+ 66 6.83 +/- 0.61 0.195% * 0.1026% (0.14 0.02 0.02) = 0.000% HN LYS+ 81 - QB LYS+ 66 24.50 +/- 0.30 0.000% * 0.7173% (0.95 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 2809 (7.29, 1.44, 25.66 ppm): 8 chemical-shift based assignments, quality = 0.526, support = 4.67, residual support = 113.0: HN LYS+ 66 - QG LYS+ 66 2.70 +/- 0.34 95.492% * 98.2065% (0.53 4.67 113.00) = 99.997% kept HN LYS+ 66 - HG LEU 67 5.78 +/- 0.97 3.853% * 0.0324% (0.04 0.02 10.20) = 0.001% QD PHE 60 - QG LYS+ 66 8.76 +/- 0.63 0.089% * 0.7712% (0.97 0.02 0.02) = 0.001% QE PHE 59 - QG LYS+ 66 7.01 +/- 0.82 0.388% * 0.1081% (0.14 0.02 0.02) = 0.000% QD PHE 60 - HG LEU 67 10.23 +/- 0.87 0.050% * 0.0594% (0.07 0.02 0.02) = 0.000% QE PHE 59 - HG LEU 67 9.77 +/- 2.19 0.129% * 0.0083% (0.01 0.02 0.02) = 0.000% HN LYS+ 81 - QG LYS+ 66 24.82 +/- 0.72 0.000% * 0.7559% (0.95 0.02 0.02) = 0.000% HN LYS+ 81 - HG LEU 67 26.23 +/- 0.97 0.000% * 0.0582% (0.07 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 2810 (7.29, 1.51, 29.56 ppm): 8 chemical-shift based assignments, quality = 0.526, support = 4.66, residual support = 113.0: HN LYS+ 66 - QD LYS+ 66 3.97 +/- 0.47 86.968% * 98.1050% (0.53 4.66 113.00) = 99.994% kept QD PHE 60 - QD LYS+ 66 10.23 +/- 0.80 0.316% * 0.7729% (0.97 0.02 0.02) = 0.003% QE PHE 59 - HD2 LYS+ 121 5.88 +/- 0.67 11.370% * 0.0135% (0.02 0.02 0.02) = 0.002% QE PHE 59 - QD LYS+ 66 8.47 +/- 0.87 1.073% * 0.1084% (0.14 0.02 0.02) = 0.001% QD PHE 60 - HD2 LYS+ 121 12.34 +/- 1.25 0.136% * 0.0961% (0.12 0.02 0.02) = 0.000% HN LYS+ 66 - HD2 LYS+ 121 12.45 +/- 1.51 0.133% * 0.0524% (0.07 0.02 0.02) = 0.000% HN LYS+ 81 - QD LYS+ 66 26.43 +/- 0.68 0.001% * 0.7576% (0.95 0.02 0.02) = 0.000% HN LYS+ 81 - HD2 LYS+ 121 26.99 +/- 1.21 0.001% * 0.0942% (0.12 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.05 A, kept. Peak 2811 (1.45, 1.98, 42.52 ppm): 13 chemical-shift based assignments, quality = 0.471, support = 3.04, residual support = 59.7: O T HB3 LEU 67 - HB2 LEU 67 1.75 +/- 0.00 91.265% * 75.5500% (0.47 10.00 2.99 59.74) = 97.354% kept O HG LEU 67 - HB2 LEU 67 2.65 +/- 0.22 8.649% * 21.6637% (0.53 1.00 5.11 59.74) = 2.645% kept T HG LEU 40 - HB2 LEU 67 8.37 +/- 2.24 0.024% * 0.9755% (0.61 10.00 0.02 0.02) = 0.000% QG LYS+ 66 - HB2 LEU 67 6.24 +/- 0.35 0.048% * 0.0975% (0.61 1.00 0.02 10.20) = 0.000% T HB3 LEU 115 - HB2 LEU 67 13.22 +/- 1.52 0.001% * 0.9755% (0.61 10.00 0.02 0.02) = 0.000% QB ALA 61 - HB2 LEU 67 8.73 +/- 0.62 0.007% * 0.0568% (0.35 1.00 0.02 0.02) = 0.000% HG LEU 73 - HB2 LEU 67 10.71 +/- 0.56 0.002% * 0.1127% (0.70 1.00 0.02 0.02) = 0.000% T HG LEU 115 - HB2 LEU 67 14.26 +/- 1.76 0.000% * 0.3247% (0.20 10.00 0.02 0.02) = 0.000% QB ALA 120 - HB2 LEU 67 10.78 +/- 1.71 0.003% * 0.0325% (0.20 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HB2 LEU 67 11.60 +/- 1.35 0.002% * 0.0260% (0.16 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HB2 LEU 67 19.22 +/- 2.69 0.000% * 0.1165% (0.72 1.00 0.02 0.02) = 0.000% QB ALA 110 - HB2 LEU 67 16.14 +/- 1.41 0.000% * 0.0325% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 80 - HB2 LEU 67 20.32 +/- 1.11 0.000% * 0.0360% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2812 (0.99, 1.98, 42.52 ppm): 7 chemical-shift based assignments, quality = 0.701, support = 3.31, residual support = 59.7: O T QD1 LEU 67 - HB2 LEU 67 2.31 +/- 0.29 99.696% * 98.6993% (0.70 10.00 3.31 59.74) = 99.999% kept T QD2 LEU 40 - HB2 LEU 67 8.10 +/- 1.90 0.097% * 1.0025% (0.71 10.00 0.02 0.02) = 0.001% QD2 LEU 71 - HB2 LEU 67 7.52 +/- 0.71 0.200% * 0.0316% (0.22 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB2 LEU 67 14.37 +/- 1.04 0.002% * 0.0819% (0.58 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HB2 LEU 67 14.28 +/- 1.84 0.002% * 0.0917% (0.65 1.00 0.02 0.02) = 0.000% HB VAL 75 - HB2 LEU 67 16.57 +/- 1.07 0.001% * 0.0703% (0.50 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HB2 LEU 67 15.47 +/- 1.59 0.001% * 0.0228% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.02 A, kept. Peak 2813 (5.01, 0.92, 24.07 ppm): 2 chemical-shift based assignments, quality = 0.526, support = 2.76, residual support = 59.7: HA LEU 67 - QD2 LEU 67 2.58 +/- 0.65 99.998% * 98.8214% (0.53 2.76 59.74) = 100.000% kept HA ASP- 76 - QD2 LEU 67 18.06 +/- 1.39 0.002% * 1.1786% (0.87 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 4 structures by 0.20 A, kept. Peak 2814 (1.47, 0.98, 27.63 ppm): 10 chemical-shift based assignments, quality = 0.726, support = 3.21, residual support = 59.7: O HG LEU 67 - QD1 LEU 67 2.11 +/- 0.02 98.951% * 83.0462% (0.73 1.00 3.21 59.74) = 99.968% kept T HG LEU 40 - QD1 LEU 67 6.60 +/- 1.97 0.506% * 4.3174% (0.61 10.00 0.02 0.02) = 0.027% HB3 LEU 40 - QD1 LEU 67 6.34 +/- 1.65 0.399% * 0.6571% (0.92 1.00 0.02 0.02) = 0.003% QB ALA 120 - QD1 LEU 67 8.39 +/- 2.36 0.095% * 0.7118% (1.00 1.00 0.02 0.02) = 0.001% T HG LEU 115 - QD1 LEU 67 11.68 +/- 2.41 0.008% * 7.1182% (1.00 10.00 0.02 0.02) = 0.001% T HG LEU 73 - QD1 LEU 67 9.22 +/- 1.12 0.020% * 1.2466% (0.18 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - QD1 LEU 67 11.28 +/- 1.63 0.007% * 2.1970% (0.31 10.00 0.02 0.02) = 0.000% HB3 LEU 115 - QD1 LEU 67 10.83 +/- 1.94 0.010% * 0.4317% (0.61 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QD1 LEU 67 13.13 +/- 1.46 0.002% * 0.0963% (0.14 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD1 LEU 67 15.30 +/- 2.32 0.001% * 0.1775% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 2815 (1.99, 0.98, 27.63 ppm): 10 chemical-shift based assignments, quality = 0.309, support = 3.31, residual support = 59.7: O T HB2 LEU 67 - QD1 LEU 67 2.31 +/- 0.29 97.740% * 98.3333% (0.31 10.00 3.31 59.74) = 99.997% kept HG2 PRO 68 - QD1 LEU 67 6.63 +/- 0.83 0.491% * 0.2941% (0.92 1.00 0.02 18.31) = 0.002% QB GLU- 15 - QD1 LEU 67 7.52 +/- 2.53 1.570% * 0.0886% (0.28 1.00 0.02 0.02) = 0.001% HB ILE 19 - QD1 LEU 67 9.44 +/- 1.89 0.089% * 0.2764% (0.87 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QD1 LEU 67 9.24 +/- 1.94 0.088% * 0.0886% (0.28 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - QD1 LEU 67 11.83 +/- 2.31 0.012% * 0.2188% (0.69 1.00 0.02 0.02) = 0.000% QB GLU- 114 - QD1 LEU 67 12.61 +/- 2.10 0.005% * 0.2551% (0.80 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - QD1 LEU 67 13.14 +/- 1.60 0.003% * 0.2313% (0.73 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - QD1 LEU 67 16.10 +/- 2.41 0.001% * 0.0709% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QD1 LEU 67 20.41 +/- 1.46 0.000% * 0.1428% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 2816 (0.93, 1.46, 26.01 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 2.25, residual support = 59.7: O QD2 LEU 67 - HG LEU 67 2.10 +/- 0.02 94.810% * 93.9024% (0.87 1.00 2.25 59.74) = 99.958% kept T QD1 LEU 40 - HG LEU 67 6.65 +/- 2.17 0.620% * 5.8288% (0.61 10.00 0.02 0.02) = 0.041% QG2 ILE 119 - QG LYS+ 66 3.79 +/- 0.55 3.773% * 0.0114% (0.01 1.00 0.02 0.02) = 0.000% QD2 LEU 67 - QG LYS+ 66 5.70 +/- 1.20 0.604% * 0.0642% (0.07 1.00 0.02 10.20) = 0.000% QG2 ILE 119 - HG LEU 67 7.88 +/- 2.26 0.172% * 0.1483% (0.15 1.00 0.02 0.02) = 0.000% QD1 LEU 40 - QG LYS+ 66 8.71 +/- 0.65 0.021% * 0.0449% (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 2817 (0.63, 0.98, 27.63 ppm): 3 chemical-shift based assignments, quality = 0.391, support = 0.02, residual support = 0.02: QD1 LEU 104 - QD1 LEU 67 8.09 +/- 2.14 89.809% * 12.0360% (0.22 0.02 0.02) = 71.553% kept QG2 ILE 89 - QD1 LEU 67 14.68 +/- 1.01 4.070% * 52.9912% (0.98 0.02 0.02) = 14.277% kept QG1 VAL 83 - QD1 LEU 67 14.30 +/- 0.85 6.121% * 34.9728% (0.65 0.02 0.02) = 14.171% kept Distance limit 3.03 A violated in 20 structures by 4.86 A, eliminated. Peak unassigned. Peak 2818 (6.71, 0.98, 27.63 ppm): 3 chemical-shift based assignments, quality = 0.911, support = 3.74, residual support = 35.6: T HZ PHE 72 - QD1 LEU 67 2.83 +/- 0.68 74.575% * 75.7718% (0.97 10.00 3.99 35.56) = 90.182% kept T QD PHE 72 - QD1 LEU 67 4.10 +/- 0.88 25.413% * 24.2087% (0.41 10.00 1.50 35.56) = 9.818% kept QE PHE 45 - QD1 LEU 67 12.16 +/- 1.09 0.012% * 0.0196% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.03 A, kept. Peak 2819 (7.00, 0.98, 27.63 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 4.17, residual support = 35.6: QE PHE 72 - QD1 LEU 67 2.63 +/- 0.51 99.828% * 99.2837% (0.80 4.17 35.56) = 100.000% kept QD PHE 95 - QD1 LEU 67 8.88 +/- 1.52 0.170% * 0.1834% (0.31 0.02 0.02) = 0.000% HN ALA 47 - QD1 LEU 67 16.76 +/- 1.29 0.003% * 0.5329% (0.90 0.02 0.02) = 0.000% Distance limit 3.55 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 = 0.674, support = 0.0196, residual support = 0.0196: HA ALA 124 - HG LEU 67 10.81 +/- 3.82 39.319% * 6.6623% (0.84 1.00 0.02 0.02) = 67.894% kept T HA LEU 115 - HG LEU 67 13.88 +/- 2.58 4.496% * 15.7849% (0.20 10.00 0.02 0.02) = 18.393% kept T HA ARG+ 54 - HG LEU 67 20.16 +/- 1.01 0.471% * 57.9196% (0.73 10.00 0.02 0.02) = 7.072% kept HA ALA 124 - QG LYS+ 66 10.57 +/- 0.98 22.757% * 0.5129% (0.06 1.00 0.02 0.02) = 3.025% kept HA GLU- 36 - HG LEU 67 18.45 +/- 1.18 0.942% * 7.5452% (0.95 1.00 0.02 0.02) = 1.843% kept HA LEU 115 - QG LYS+ 66 10.05 +/- 0.59 27.748% * 0.1215% (0.02 1.00 0.02 0.02) = 0.874% HA ASN 28 - HG LEU 67 19.18 +/- 0.81 0.672% * 1.7758% (0.22 1.00 0.02 0.02) = 0.309% HA ARG+ 54 - QG LYS+ 66 14.85 +/- 0.99 2.666% * 0.4459% (0.06 1.00 0.02 0.02) = 0.308% HA LYS+ 81 - HG LEU 67 26.29 +/- 0.86 0.097% * 7.9057% (0.99 1.00 0.02 0.02) = 0.198% HA GLU- 36 - QG LYS+ 66 21.67 +/- 0.70 0.319% * 0.5808% (0.07 1.00 0.02 0.02) = 0.048% HA LYS+ 81 - QG LYS+ 66 24.60 +/- 0.75 0.135% * 0.6086% (0.08 1.00 0.02 0.02) = 0.021% HA ASN 28 - QG LYS+ 66 20.79 +/- 0.63 0.378% * 0.1367% (0.02 1.00 0.02 0.02) = 0.013% Distance limit 3.82 A violated in 20 structures by 4.72 A, eliminated. Peak unassigned. Peak 2821 (5.02, 1.46, 26.01 ppm): 4 chemical-shift based assignments, quality = 0.154, support = 3.8, residual support = 59.7: O HA LEU 67 - HG LEU 67 3.33 +/- 0.52 96.206% * 96.5424% (0.15 3.80 59.74) = 99.998% kept HA LEU 67 - QG LYS+ 66 5.96 +/- 0.10 3.788% * 0.0391% (0.01 0.02 10.20) = 0.002% HA ASP- 76 - HG LEU 67 20.67 +/- 0.95 0.002% * 3.1741% (0.97 0.02 0.02) = 0.000% HA ASP- 76 - QG LYS+ 66 18.86 +/- 0.73 0.004% * 0.2443% (0.07 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.02 A, kept. Peak 2822 (7.31, 1.46, 26.01 ppm): 12 chemical-shift based assignments, quality = 0.306, support = 0.0197, residual support = 0.0197: QD PHE 60 - HG LEU 67 10.23 +/- 0.87 17.906% * 5.4059% (0.18 0.02 0.02) = 34.218% kept QE PHE 95 - HG LEU 67 11.92 +/- 1.52 7.899% * 11.5851% (0.38 0.02 0.02) = 32.347% kept HE3 TRP 27 - HG LEU 67 16.56 +/- 1.00 0.975% * 26.7757% (0.87 0.02 0.02) = 9.229% kept QE PHE 95 - QG LYS+ 66 9.45 +/- 0.79 26.189% * 0.8918% (0.03 0.02 0.02) = 8.256% kept QD PHE 60 - QG LYS+ 66 8.76 +/- 0.63 40.211% * 0.4162% (0.01 0.02 0.02) = 5.915% kept QD PHE 55 - HG LEU 67 18.06 +/- 1.69 0.566% * 24.7171% (0.80 0.02 0.02) = 4.941% kept QD PHE 55 - QG LYS+ 66 12.43 +/- 1.14 5.141% * 1.9027% (0.06 0.02 0.02) = 3.458% kept HN THR 23 - HG LEU 67 21.41 +/- 1.57 0.228% * 10.5293% (0.34 0.02 0.02) = 0.849% HE3 TRP 27 - QG LYS+ 66 17.74 +/- 0.54 0.578% * 2.0612% (0.07 0.02 0.02) = 0.421% HN LYS+ 81 - HG LEU 67 26.23 +/- 0.97 0.059% * 13.8391% (0.45 0.02 0.02) = 0.288% HN THR 23 - QG LYS+ 66 21.72 +/- 0.60 0.172% * 0.8106% (0.03 0.02 0.02) = 0.049% HN LYS+ 81 - QG LYS+ 66 24.82 +/- 0.72 0.077% * 1.0653% (0.03 0.02 0.02) = 0.029% Distance limit 3.62 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 = 2.99, residual support = 59.7: O T HB2 LEU 67 - HB3 LEU 67 1.75 +/- 0.00 99.893% * 95.9469% (0.29 10.00 2.99 59.74) = 100.000% kept HG2 PRO 68 - HB3 LEU 67 6.58 +/- 0.23 0.037% * 0.2870% (0.87 1.00 0.02 18.31) = 0.000% QB GLU- 15 - HB3 LEU 67 8.00 +/- 1.96 0.066% * 0.0864% (0.26 1.00 0.02 0.02) = 0.000% T HB ILE 19 - HB3 LEU 67 11.40 +/- 1.12 0.002% * 2.6965% (0.82 10.00 0.02 0.02) = 0.000% HB2 GLN 17 - HB3 LEU 67 10.72 +/- 1.20 0.003% * 0.0864% (0.26 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HB3 LEU 67 15.48 +/- 1.94 0.000% * 0.2135% (0.65 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HB3 LEU 67 16.37 +/- 1.84 0.000% * 0.2489% (0.76 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HB3 LEU 67 16.54 +/- 0.71 0.000% * 0.2257% (0.69 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB3 LEU 67 20.67 +/- 1.92 0.000% * 0.0692% (0.21 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HB3 LEU 67 24.77 +/- 1.17 0.000% * 0.1394% (0.42 1.00 0.02 0.02) = 0.000% Distance limit 2.53 A violated in 0 structures by 0.00 A, kept. Peak 2824 (5.03, 1.43, 42.52 ppm): 1 chemical-shift based assignment, quality = 0.536, support = 0.02, residual support = 0.02: HA ASP- 76 - HB3 LEU 67 20.39 +/- 1.05 100.000% *100.0000% (0.54 0.02 0.02) = 100.000% kept Distance limit 3.52 A violated in 20 structures by 16.87 A, eliminated. Peak unassigned. Peak 2825 (7.36, 1.43, 42.52 ppm): 6 chemical-shift based assignments, quality = 0.536, support = 4.88, residual support = 59.7: O HN LEU 67 - HB3 LEU 67 3.48 +/- 0.40 99.893% * 97.7618% (0.54 4.88 59.74) = 100.000% kept QE PHE 95 - HB3 LEU 67 11.78 +/- 1.37 0.095% * 0.1400% (0.19 0.02 0.02) = 0.000% HD21 ASN 35 - HB3 LEU 67 18.70 +/- 1.38 0.005% * 0.6134% (0.82 0.02 0.02) = 0.000% HD2 HIS 22 - HB3 LEU 67 19.32 +/- 1.14 0.004% * 0.6932% (0.93 0.02 0.02) = 0.000% HN THR 23 - HB3 LEU 67 20.92 +/- 1.00 0.003% * 0.1574% (0.21 0.02 0.02) = 0.000% HD1 TRP 49 - HB3 LEU 67 26.87 +/- 2.08 0.001% * 0.6342% (0.85 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.02 A, kept. Peak 2826 (5.01, 1.98, 42.52 ppm): 2 chemical-shift based assignments, quality = 0.382, support = 5.04, residual support = 59.7: O HA LEU 67 - HB2 LEU 67 2.78 +/- 0.25 99.999% * 99.3504% (0.38 5.04 59.74) = 100.000% kept HA ASP- 76 - HB2 LEU 67 19.25 +/- 0.86 0.001% * 0.6496% (0.63 0.02 0.02) = 0.000% Distance limit 3.63 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 = 3.12, residual support = 35.6: QE PHE 72 - HB2 LEU 67 2.32 +/- 0.55 99.977% * 99.0455% (0.58 3.12 35.56) = 100.000% kept QD PHE 95 - HB2 LEU 67 10.68 +/- 1.45 0.023% * 0.2444% (0.22 0.02 0.02) = 0.000% HN ALA 47 - HB2 LEU 67 19.80 +/- 1.17 0.001% * 0.7101% (0.65 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 2828 (7.35, 1.98, 42.52 ppm): 8 chemical-shift based assignments, quality = 0.701, support = 5.05, residual support = 59.7: O HN LEU 67 - HB2 LEU 67 2.68 +/- 0.33 99.959% * 98.4477% (0.70 5.05 59.74) = 100.000% kept QE PHE 95 - HB2 LEU 67 10.68 +/- 1.37 0.033% * 0.2450% (0.44 0.02 0.02) = 0.000% HD2 HIS 22 - HB2 LEU 67 18.50 +/- 1.13 0.001% * 0.3373% (0.61 0.02 0.02) = 0.000% HE3 TRP 27 - HB2 LEU 67 15.32 +/- 0.73 0.003% * 0.0707% (0.13 0.02 0.02) = 0.000% HD21 ASN 35 - HB2 LEU 67 18.88 +/- 1.12 0.001% * 0.1660% (0.30 0.02 0.02) = 0.000% HN THR 23 - HB2 LEU 67 20.15 +/- 0.77 0.001% * 0.2613% (0.47 0.02 0.02) = 0.000% QD PHE 55 - HB2 LEU 67 17.21 +/- 1.07 0.002% * 0.0899% (0.16 0.02 0.02) = 0.000% HD1 TRP 49 - HB2 LEU 67 25.62 +/- 2.10 0.000% * 0.3820% (0.69 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.01 A, kept. Peak 2831 (6.72, 1.98, 42.52 ppm): 2 chemical-shift based assignments, quality = 0.63, support = 2.96, residual support = 35.6: T HZ PHE 72 - HB2 LEU 67 3.12 +/- 0.61 99.995% * 99.9822% (0.63 10.00 2.96 35.56) = 100.000% kept HZ2 TRP 27 - HB2 LEU 67 16.74 +/- 1.14 0.005% * 0.0178% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.02 A, kept. Peak 2832 (3.78, 2.11, 31.99 ppm): 6 chemical-shift based assignments, quality = 0.564, support = 3.98, residual support = 65.3: O T HA VAL 24 - HB VAL 24 2.90 +/- 0.20 83.919% * 93.5151% (0.57 10.00 3.97 65.61) = 98.969% kept O HD2 PRO 68 - HB2 PRO 68 3.86 +/- 0.10 16.075% * 5.0859% (0.11 1.00 5.47 35.55) = 1.031% kept HA LYS+ 38 - HB2 PRO 68 14.92 +/- 0.93 0.005% * 0.1300% (0.79 1.00 0.02 0.02) = 0.000% T HA VAL 24 - HB2 PRO 68 24.48 +/- 1.15 0.000% * 1.1480% (0.70 10.00 0.02 0.02) = 0.000% HA LYS+ 38 - HB VAL 24 21.61 +/- 0.50 0.001% * 0.1059% (0.64 1.00 0.02 0.02) = 0.000% HD2 PRO 68 - HB VAL 24 26.46 +/- 1.00 0.000% * 0.0152% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.14 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 = 3.4, residual support = 65.6: O T QG1 VAL 24 - HB VAL 24 2.12 +/- 0.02 99.989% * 98.0584% (0.63 10.00 3.40 65.61) = 100.000% kept HG13 ILE 119 - HB2 PRO 68 12.98 +/- 1.56 0.003% * 0.0844% (0.54 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HB VAL 24 12.26 +/- 0.39 0.003% * 0.0730% (0.47 1.00 0.02 0.02) = 0.000% T QG1 VAL 24 - HB2 PRO 68 22.69 +/- 0.98 0.000% * 1.2037% (0.77 10.00 0.02 0.02) = 0.000% QB ALA 20 - HB VAL 24 11.65 +/- 0.36 0.004% * 0.0210% (0.13 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HB2 PRO 68 15.18 +/- 1.39 0.001% * 0.0791% (0.51 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HB2 PRO 68 18.21 +/- 0.74 0.000% * 0.0896% (0.57 1.00 0.02 0.02) = 0.000% QB ALA 20 - HB2 PRO 68 15.62 +/- 1.58 0.001% * 0.0258% (0.17 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB2 PRO 68 21.12 +/- 2.01 0.000% * 0.1278% (0.82 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HB VAL 24 20.28 +/- 0.43 0.000% * 0.0644% (0.41 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HB VAL 24 26.59 +/- 0.54 0.000% * 0.0687% (0.44 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB VAL 24 30.70 +/- 1.25 0.000% * 0.1041% (0.67 1.00 0.02 0.02) = 0.000% Distance limit 2.92 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 = 0.314, support = 5.92, residual support = 36.6: HN GLU- 25 - HB VAL 24 2.78 +/- 0.51 78.035% * 45.1765% (0.31 5.85 40.07) = 76.014% kept O HN ASN 69 - HB2 PRO 68 3.73 +/- 0.65 20.833% * 53.3794% (0.34 6.15 25.49) = 23.978% kept HN ASN 28 - HB VAL 24 5.78 +/- 0.32 1.121% * 0.3322% (0.66 0.02 13.27) = 0.008% HN ASP- 44 - HB VAL 24 13.86 +/- 0.36 0.008% * 0.1676% (0.33 0.02 0.02) = 0.000% HN ASP- 44 - HB2 PRO 68 16.59 +/- 0.42 0.003% * 0.2057% (0.41 0.02 0.02) = 0.000% HN ASN 28 - HB2 PRO 68 22.26 +/- 1.04 0.000% * 0.4078% (0.81 0.02 0.02) = 0.000% HN GLU- 25 - HB2 PRO 68 26.27 +/- 1.30 0.000% * 0.1894% (0.37 0.02 0.02) = 0.000% HN ASN 69 - HB VAL 24 25.23 +/- 0.37 0.000% * 0.1415% (0.28 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.03 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 2.40 +/- 0.20 100.000% * 99.4785% (0.33 4.68 65.61) = 100.000% kept HN VAL 24 - HB2 PRO 68 26.38 +/- 1.34 0.000% * 0.5215% (0.41 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 2836 (3.34, 1.98, 27.31 ppm): 6 chemical-shift based assignments, quality = 0.574, support = 3.1, residual support = 35.6: O HD3 PRO 68 - HG2 PRO 68 2.42 +/- 0.24 99.996% * 96.9314% (0.57 3.10 35.55) = 100.000% kept HB2 PHE 59 - HG2 PRO 68 14.88 +/- 1.85 0.003% * 0.3646% (0.33 0.02 0.02) = 0.000% QB PHE 55 - HG2 PRO 68 20.18 +/- 1.27 0.000% * 0.5725% (0.52 0.02 0.02) = 0.000% HB3 CYS 53 - HG2 PRO 68 22.70 +/- 1.37 0.000% * 0.7343% (0.67 0.02 0.02) = 0.000% HD2 ARG+ 54 - HG2 PRO 68 24.14 +/- 2.29 0.000% * 0.7474% (0.69 0.02 0.02) = 0.000% HD3 PRO 93 - HG2 PRO 68 24.90 +/- 1.58 0.000% * 0.6498% (0.60 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 2837 (3.75, 1.98, 27.31 ppm): 5 chemical-shift based assignments, quality = 0.634, support = 2.96, residual support = 35.6: O HD2 PRO 68 - HG2 PRO 68 2.75 +/- 0.23 99.972% * 98.8011% (0.63 2.96 35.55) = 100.000% kept HA ALA 61 - HG2 PRO 68 11.49 +/- 0.98 0.023% * 0.5518% (0.52 0.02 0.02) = 0.000% HA LYS+ 38 - HG2 PRO 68 16.23 +/- 1.26 0.003% * 0.1114% (0.11 0.02 0.02) = 0.000% HD3 PRO 58 - HG2 PRO 68 17.14 +/- 1.51 0.002% * 0.0977% (0.09 0.02 0.02) = 0.000% HA VAL 24 - HG2 PRO 68 25.22 +/- 0.69 0.000% * 0.4380% (0.42 0.02 0.02) = 0.000% Distance limit 3.51 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 = 0.513, support = 4.71, residual support = 105.2: O T HD2 ARG+ 54 - HG2 ARG+ 54 2.81 +/- 0.16 46.988% * 51.5331% (0.27 10.00 4.70 160.75) = 55.831% kept O HD3 PRO 68 - HG3 PRO 68 2.79 +/- 0.24 49.023% * 38.5713% (0.84 1.00 4.77 35.55) = 43.599% kept QB PHE 55 - HG2 ARG+ 54 5.80 +/- 1.09 3.431% * 7.2009% (0.20 1.00 3.65 2.34) = 0.570% HB3 CYS 53 - HG2 ARG+ 54 6.19 +/- 0.67 0.504% * 0.0506% (0.26 1.00 0.02 28.89) = 0.001% HD3 PRO 93 - HG2 ARG+ 54 9.28 +/- 0.72 0.040% * 0.0448% (0.23 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HG2 ARG+ 54 11.57 +/- 0.89 0.010% * 0.0251% (0.13 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HG3 PRO 68 15.44 +/- 2.02 0.003% * 0.0942% (0.49 1.00 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HG3 PRO 68 25.04 +/- 2.36 0.000% * 1.9312% (1.00 10.00 0.02 0.02) = 0.000% QB PHE 55 - HG3 PRO 68 20.86 +/- 1.38 0.000% * 0.1479% (0.76 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HG3 PRO 68 23.23 +/- 1.50 0.000% * 0.1897% (0.98 1.00 0.02 0.02) = 0.000% HD3 PRO 93 - HG3 PRO 68 25.31 +/- 1.77 0.000% * 0.1679% (0.87 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HG2 ARG+ 54 22.70 +/- 1.51 0.000% * 0.0431% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 2839 (3.75, 1.86, 27.31 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 4.63, residual support = 35.6: O HD2 PRO 68 - HG3 PRO 68 2.42 +/- 0.24 99.894% * 98.1128% (0.92 1.00 4.63 35.55) = 100.000% kept HA ALA 61 - HG3 PRO 68 12.21 +/- 0.76 0.008% * 0.3510% (0.76 1.00 0.02 0.02) = 0.000% HD3 PRO 58 - HG2 ARG+ 54 8.25 +/- 0.81 0.089% * 0.0166% (0.04 1.00 0.02 0.02) = 0.000% T HA LYS+ 38 - HG3 PRO 68 15.04 +/- 0.98 0.002% * 0.7087% (0.15 10.00 0.02 0.02) = 0.000% HA ALA 61 - HG2 ARG+ 54 13.12 +/- 1.31 0.006% * 0.0937% (0.20 1.00 0.02 0.02) = 0.000% HD3 PRO 58 - HG3 PRO 68 17.92 +/- 1.61 0.001% * 0.0622% (0.14 1.00 0.02 0.02) = 0.000% HA VAL 24 - HG3 PRO 68 24.86 +/- 0.74 0.000% * 0.2786% (0.61 1.00 0.02 0.02) = 0.000% HD2 PRO 68 - HG2 ARG+ 54 23.40 +/- 1.68 0.000% * 0.1131% (0.25 1.00 0.02 0.02) = 0.000% HA VAL 24 - HG2 ARG+ 54 23.26 +/- 1.54 0.000% * 0.0743% (0.16 1.00 0.02 0.02) = 0.000% T HA LYS+ 38 - HG2 ARG+ 54 31.69 +/- 1.14 0.000% * 0.1891% (0.04 10.00 0.02 0.02) = 0.000% Distance limit 3.51 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 = 5.14, residual support = 35.6: O T HD3 PRO 68 - HD2 PRO 68 1.75 +/- 0.00 99.086% * 98.5022% (0.98 10.00 5.14 35.55) = 100.000% kept HB2 PHE 59 - HD3 PRO 58 4.09 +/- 0.32 0.698% * 0.0070% (0.07 1.00 0.02 37.69) = 0.000% QB PHE 55 - HD3 PRO 58 5.12 +/- 0.52 0.190% * 0.0076% (0.08 1.00 0.02 0.02) = 0.000% T HD3 PRO 93 - HD3 PRO 58 10.39 +/- 0.50 0.002% * 0.0732% (0.07 10.00 0.02 0.02) = 0.000% HB3 CYS 53 - HD3 PRO 58 8.06 +/- 0.67 0.013% * 0.0063% (0.06 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HD3 PRO 58 8.53 +/- 1.07 0.010% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HD2 PRO 68 13.96 +/- 1.51 0.001% * 0.0928% (0.92 1.00 0.02 0.02) = 0.000% T HD3 PRO 93 - HD2 PRO 68 23.79 +/- 1.53 0.000% * 0.9698% (0.97 10.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HD3 PRO 58 15.87 +/- 1.09 0.000% * 0.0743% (0.07 10.00 0.02 0.02) = 0.000% QB PHE 55 - HD2 PRO 68 19.63 +/- 1.04 0.000% * 0.1003% (1.00 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HD2 PRO 68 21.75 +/- 1.48 0.000% * 0.0839% (0.84 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HD2 PRO 68 23.78 +/- 2.29 0.000% * 0.0768% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 2.50 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 = 5.14, residual support = 35.6: O T HD2 PRO 68 - HD3 PRO 68 1.75 +/- 0.00 99.994% * 99.4504% (0.92 10.00 5.14 35.55) = 100.000% kept HA ALA 61 - HD3 PRO 68 10.22 +/- 0.67 0.003% * 0.0823% (0.76 1.00 0.02 0.02) = 0.000% T HD3 PRO 58 - HD3 PRO 93 10.39 +/- 0.50 0.002% * 0.0268% (0.02 10.00 0.02 0.02) = 0.000% T HD3 PRO 58 - HD3 PRO 68 15.87 +/- 1.09 0.000% * 0.1458% (0.14 10.00 0.02 0.02) = 0.000% HA ALA 61 - HD3 PRO 93 15.40 +/- 0.70 0.000% * 0.0151% (0.14 1.00 0.02 0.02) = 0.000% T HD2 PRO 68 - HD3 PRO 93 23.79 +/- 1.53 0.000% * 0.1826% (0.17 10.00 0.02 0.02) = 0.000% HA LYS+ 38 - HD3 PRO 68 15.85 +/- 0.60 0.000% * 0.0166% (0.15 1.00 0.02 0.02) = 0.000% HA VAL 24 - HD3 PRO 68 24.22 +/- 0.66 0.000% * 0.0653% (0.61 1.00 0.02 0.02) = 0.000% HA VAL 24 - HD3 PRO 93 18.71 +/- 0.46 0.000% * 0.0120% (0.11 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - HD3 PRO 93 28.23 +/- 0.32 0.000% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.45 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 = 5.01, residual support = 18.3: O HA LEU 67 - HD3 PRO 68 2.43 +/- 0.33 99.963% * 99.1544% (0.53 5.01 18.31) = 100.000% kept HA ASP- 76 - HD3 PRO 93 9.52 +/- 0.75 0.036% * 0.1199% (0.16 0.02 0.02) = 0.000% HA ASP- 76 - HD3 PRO 68 22.25 +/- 0.91 0.000% * 0.6530% (0.87 0.02 0.02) = 0.000% HA LEU 67 - HD3 PRO 93 22.61 +/- 1.00 0.000% * 0.0727% (0.10 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 2845 (5.01, 3.75, 50.60 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 4.53, residual support = 18.3: O HA LEU 67 - HD2 PRO 68 2.33 +/- 0.17 99.996% * 99.1906% (0.53 4.53 18.31) = 100.000% kept HA ASP- 76 - HD2 PRO 68 22.27 +/- 1.29 0.000% * 0.7219% (0.87 0.02 0.02) = 0.000% HA ASP- 76 - HD3 PRO 58 14.40 +/- 0.96 0.002% * 0.0545% (0.07 0.02 0.02) = 0.000% HA LEU 67 - HD3 PRO 58 15.51 +/- 0.40 0.001% * 0.0330% (0.04 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 2846 (7.70, 2.90, 37.49 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 3.63, residual support = 59.8: O HD21 ASN 69 - HB2 ASN 69 2.77 +/- 0.52 99.961% * 97.7644% (0.65 3.63 59.77) = 100.000% kept HN GLN 17 - HB2 ASN 69 10.94 +/- 1.36 0.035% * 0.6950% (0.84 0.02 0.02) = 0.000% HN ALA 61 - HB2 ASN 69 16.58 +/- 0.88 0.003% * 0.2568% (0.31 0.02 0.02) = 0.000% HE3 TRP 87 - HB2 ASN 69 23.52 +/- 0.86 0.000% * 0.5047% (0.61 0.02 0.02) = 0.000% HN TRP 87 - HB2 ASN 69 26.25 +/- 0.70 0.000% * 0.5716% (0.69 0.02 0.02) = 0.000% HN ALA 91 - HB2 ASN 69 29.35 +/- 1.23 0.000% * 0.2075% (0.25 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 2847 (8.82, 2.90, 37.49 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 5.44, residual support = 59.8: O HN ASN 69 - HB2 ASN 69 3.42 +/- 0.54 99.956% * 99.7851% (0.97 5.44 59.77) = 100.000% kept HN GLY 101 - HB2 ASN 69 13.79 +/- 1.09 0.041% * 0.0586% (0.15 0.02 0.02) = 0.000% HN ASN 28 - HB2 ASN 69 20.38 +/- 0.85 0.003% * 0.1563% (0.41 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.07 A, kept. Peak 2848 (7.69, 2.81, 37.49 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 3.6, residual support = 59.8: O HD21 ASN 69 - HB3 ASN 69 3.16 +/- 0.56 99.850% * 98.7942% (0.99 3.60 59.77) = 99.999% kept HN GLN 17 - HB3 ASN 69 10.79 +/- 1.43 0.149% * 0.5432% (0.98 0.02 0.02) = 0.001% HN TRP 87 - HB3 ASN 69 26.85 +/- 0.53 0.000% * 0.5529% (1.00 0.02 0.02) = 0.000% HE3 TRP 87 - HB3 ASN 69 24.17 +/- 0.73 0.001% * 0.1097% (0.20 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 2849 (8.82, 2.81, 37.49 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 4.93, residual support = 59.8: O HN ASN 69 - HB3 ASN 69 3.28 +/- 0.32 99.978% * 99.7629% (0.97 4.93 59.77) = 100.000% kept HN GLY 101 - HB3 ASN 69 14.58 +/- 1.28 0.020% * 0.0647% (0.15 0.02 0.02) = 0.000% HN ASN 28 - HB3 ASN 69 20.96 +/- 0.60 0.002% * 0.1724% (0.41 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.01 A, kept. Peak 2850 (7.71, 4.68, 53.57 ppm): 7 chemical-shift based assignments, quality = 0.198, support = 3.07, residual support = 59.8: HD21 ASN 69 - HA ASN 69 3.75 +/- 0.16 98.900% * 89.7867% (0.20 3.07 59.77) = 99.987% kept HN GLN 17 - HA ASN 69 8.58 +/- 1.35 1.068% * 1.0077% (0.34 0.02 0.02) = 0.012% HN ALA 61 - HA ASN 69 15.25 +/- 0.43 0.023% * 2.3656% (0.80 0.02 0.02) = 0.001% HN TRP 27 - HA ASN 69 19.56 +/- 0.64 0.005% * 1.1088% (0.38 0.02 0.02) = 0.000% HE3 TRP 87 - HA ASN 69 23.20 +/- 0.52 0.002% * 2.9282% (0.99 0.02 0.02) = 0.000% HN ALA 91 - HA ASN 69 28.38 +/- 0.89 0.001% * 2.1453% (0.73 0.02 0.02) = 0.000% HN TRP 87 - HA ASN 69 25.55 +/- 0.29 0.001% * 0.6577% (0.22 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.14 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 14.47 +/- 0.52 100.000% *100.0000% (0.90 0.02 0.02) = 100.000% kept Distance limit 3.45 A violated in 20 structures by 11.01 A, eliminated. Peak unassigned. Peak 2852 (1.31, 4.01, 61.79 ppm): 21 chemical-shift based assignments, quality = 0.364, support = 0.0197, residual support = 0.0197: T QB ALA 88 - HB2 SER 82 10.19 +/- 0.36 4.702% * 37.0886% (0.42 10.00 0.02 0.02) = 43.265% kept QG2 THR 77 - HA SER 48 7.06 +/- 0.34 41.099% * 1.9923% (0.23 1.00 0.02 0.02) = 20.315% kept HG2 LYS+ 99 - HA VAL 70 8.32 +/- 0.70 16.239% * 3.6274% (0.41 1.00 0.02 0.02) = 14.614% kept QG2 THR 77 - HB2 SER 82 9.00 +/- 0.43 10.289% * 4.2379% (0.48 1.00 0.02 0.02) = 10.818% kept QG2 THR 23 - HB2 SER 82 8.04 +/- 0.84 21.168% * 0.9519% (0.11 1.00 0.02 0.02) = 4.999% kept HG2 LYS+ 38 - HA VAL 70 11.26 +/- 0.42 2.485% * 4.6421% (0.53 1.00 0.02 0.02) = 2.862% kept T QB ALA 88 - HA SER 48 15.12 +/- 0.47 0.427% * 17.4364% (0.20 10.00 0.02 0.02) = 1.848% kept HB2 LEU 31 - HA VAL 70 12.62 +/- 0.42 1.260% * 1.3614% (0.15 1.00 0.02 0.02) = 0.426% QG2 THR 77 - HA VAL 70 17.46 +/- 0.28 0.181% * 8.7452% (0.99 1.00 0.02 0.02) = 0.394% HB2 LEU 31 - HB2 SER 82 13.15 +/- 0.76 1.069% * 0.6597% (0.07 1.00 0.02 0.02) = 0.175% QB ALA 88 - HA VAL 70 21.42 +/- 0.43 0.053% * 7.6536% (0.87 1.00 0.02 0.02) = 0.100% QG2 THR 23 - HA SER 48 14.20 +/- 0.81 0.666% * 0.4475% (0.05 1.00 0.02 0.02) = 0.074% QG2 THR 23 - HA VAL 70 18.95 +/- 0.52 0.113% * 1.9644% (0.22 1.00 0.02 0.02) = 0.055% HG2 LYS+ 111 - HA VAL 70 22.71 +/- 0.65 0.038% * 1.7461% (0.20 1.00 0.02 0.02) = 0.016% HG2 LYS+ 38 - HB2 SER 82 25.44 +/- 0.83 0.019% * 2.2495% (0.25 1.00 0.02 0.02) = 0.011% HG2 LYS+ 111 - HA SER 48 19.39 +/- 1.06 0.097% * 0.3978% (0.05 1.00 0.02 0.02) = 0.010% HG2 LYS+ 99 - HB2 SER 82 25.31 +/- 0.85 0.020% * 1.7578% (0.20 1.00 0.02 0.02) = 0.009% HG2 LYS+ 111 - HB2 SER 82 25.43 +/- 1.05 0.020% * 0.8462% (0.10 1.00 0.02 0.02) = 0.004% HB2 LEU 31 - HA SER 48 22.14 +/- 0.49 0.044% * 0.3102% (0.04 1.00 0.02 0.02) = 0.003% HG2 LYS+ 99 - HA SER 48 29.59 +/- 0.63 0.008% * 0.8264% (0.09 1.00 0.02 0.02) = 0.002% HG2 LYS+ 38 - HA SER 48 32.47 +/- 0.41 0.004% * 1.0576% (0.12 1.00 0.02 0.02) = 0.001% Distance limit 3.37 A violated in 20 structures by 2.73 A, eliminated. Peak unassigned. Peak 2853 (8.14, 4.01, 61.79 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 5.35, residual support = 32.9: O HN LEU 71 - HA VAL 70 2.29 +/- 0.02 99.980% * 99.0986% (0.87 5.35 32.90) = 100.000% kept HN THR 26 - HB2 SER 82 9.71 +/- 0.54 0.018% * 0.0516% (0.12 0.02 0.02) = 0.000% HN GLU- 114 - HA VAL 70 20.09 +/- 0.72 0.000% * 0.2079% (0.49 0.02 0.02) = 0.000% HN THR 26 - HA VAL 70 19.28 +/- 0.50 0.000% * 0.1065% (0.25 0.02 0.02) = 0.000% HN GLN 116 - HA VAL 70 17.67 +/- 0.71 0.000% * 0.0578% (0.14 0.02 0.02) = 0.000% HN LEU 71 - HB2 SER 82 21.36 +/- 0.72 0.000% * 0.1796% (0.42 0.02 0.02) = 0.000% HN LEU 71 - HA SER 48 23.04 +/- 0.46 0.000% * 0.0844% (0.20 0.02 0.02) = 0.000% HN GLU- 114 - HA SER 48 21.06 +/- 0.88 0.000% * 0.0474% (0.11 0.02 0.02) = 0.000% HN THR 26 - HA SER 48 19.19 +/- 0.78 0.000% * 0.0243% (0.06 0.02 0.02) = 0.000% HN GLU- 114 - HB2 SER 82 27.32 +/- 0.85 0.000% * 0.1008% (0.24 0.02 0.02) = 0.000% HN GLN 116 - HA SER 48 21.25 +/- 0.91 0.000% * 0.0132% (0.03 0.02 0.02) = 0.000% HN GLN 116 - HB2 SER 82 28.00 +/- 0.77 0.000% * 0.0280% (0.07 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 2854 (6.71, 2.20, 34.17 ppm): 6 chemical-shift based assignments, quality = 0.973, support = 3.3, residual support = 35.8: T HZ PHE 72 - HB VAL 70 3.43 +/- 0.79 56.575% * 95.0244% (1.00 10.00 3.30 35.81) = 96.379% kept QD PHE 72 - HB VAL 70 3.66 +/- 0.68 42.300% * 4.7738% (0.31 1.00 3.25 35.81) = 3.620% kept T HZ PHE 72 - QG GLN 17 9.65 +/- 0.73 0.098% * 0.1765% (0.19 10.00 0.02 0.02) = 0.000% QD PHE 72 - QG GLN 17 6.64 +/- 0.45 1.004% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% QE PHE 45 - HB VAL 70 13.14 +/- 0.52 0.014% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% QE PHE 45 - QG GLN 17 14.81 +/- 0.72 0.009% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.04 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 2.32 +/- 0.60 99.741% * 98.5990% (0.73 3.30 35.81) = 100.000% kept QE PHE 72 - QG GLN 17 7.79 +/- 0.59 0.205% * 0.1111% (0.13 0.02 0.02) = 0.000% QD PHE 95 - HB VAL 70 10.01 +/- 0.73 0.038% * 0.3090% (0.38 0.02 0.02) = 0.000% QD PHE 95 - QG GLN 17 12.29 +/- 0.65 0.013% * 0.0574% (0.07 0.02 0.02) = 0.000% HN ALA 47 - HB VAL 70 19.84 +/- 0.63 0.001% * 0.7788% (0.95 0.02 0.02) = 0.000% HN ALA 47 - QG GLN 17 16.22 +/- 1.33 0.003% * 0.1447% (0.18 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.02 A, kept. Peak 2856 (7.99, 2.20, 34.17 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 4.31, residual support = 81.7: O HN VAL 70 - HB VAL 70 2.56 +/- 0.27 99.934% * 99.6928% (0.76 4.31 81.70) = 100.000% kept HN VAL 70 - QG GLN 17 9.48 +/- 1.24 0.064% * 0.0859% (0.14 0.02 0.02) = 0.000% HN GLU- 79 - HB VAL 70 22.25 +/- 0.41 0.000% * 0.1867% (0.31 0.02 0.02) = 0.000% HN GLU- 79 - QG GLN 17 17.51 +/- 0.95 0.001% * 0.0347% (0.06 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.02 A, kept. Peak 2857 (8.01, 0.86, 24.07 ppm): 3 chemical-shift based assignments, quality = 0.278, support = 4.85, residual support = 81.7: HN VAL 70 - QG1 VAL 70 2.49 +/- 0.39 99.996% * 98.2855% (0.28 4.85 81.70) = 100.000% kept HN THR 94 - QG1 VAL 70 14.31 +/- 0.50 0.004% * 0.5472% (0.38 0.02 0.02) = 0.000% HN GLU- 79 - QG1 VAL 70 19.85 +/- 0.62 0.001% * 1.1674% (0.80 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 2859 (8.93, 0.19, 63.87 ppm): 3 chemical-shift based assignments, quality = 0.518, support = 1.44, residual support = 1.32: HN VAL 42 - QG2 VAL 70 3.94 +/- 0.16 90.274% * 60.7712% (0.52 1.47 1.39) = 94.702% kept HN LEU 73 - QG2 VAL 70 5.93 +/- 0.16 8.023% * 37.9915% (0.52 0.92 0.02) = 5.262% kept HN ILE 19 - QG2 VAL 70 7.79 +/- 0.53 1.702% * 1.2373% (0.77 0.02 0.02) = 0.036% Distance limit 3.68 A violated in 0 structures by 0.22 A, kept. Peak 2860 (1.46, 0.19, 63.87 ppm): 11 chemical-shift based assignments, quality = 0.649, support = 4.28, residual support = 33.6: T HG LEU 40 - QG2 VAL 70 2.64 +/- 0.60 41.370% * 69.5263% (0.80 10.00 4.42 33.62) = 67.983% kept T HB3 LEU 40 - QG2 VAL 70 2.67 +/- 0.90 47.274% * 28.6467% (0.33 10.00 3.99 33.62) = 32.008% kept HB3 LEU 67 - QG2 VAL 70 4.76 +/- 1.96 9.584% * 0.0194% (0.22 1.00 0.02 0.35) = 0.004% T HG LEU 73 - QG2 VAL 70 6.36 +/- 0.23 0.239% * 0.4508% (0.52 10.00 0.02 0.02) = 0.003% HG LEU 67 - QG2 VAL 70 5.50 +/- 1.53 1.359% * 0.0691% (0.79 1.00 0.02 0.35) = 0.002% T HB3 LEU 115 - QG2 VAL 70 10.49 +/- 0.66 0.013% * 0.6953% (0.80 10.00 0.02 0.02) = 0.000% T HG LEU 115 - QG2 VAL 70 11.85 +/- 1.08 0.007% * 0.4508% (0.52 10.00 0.02 0.02) = 0.000% QG LYS+ 66 - QG2 VAL 70 7.62 +/- 0.47 0.091% * 0.0312% (0.36 1.00 0.02 0.02) = 0.000% QB ALA 120 - QG2 VAL 70 9.02 +/- 0.54 0.025% * 0.0451% (0.52 1.00 0.02 0.02) = 0.000% QB ALA 61 - QG2 VAL 70 8.94 +/- 0.43 0.032% * 0.0122% (0.14 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QG2 VAL 70 11.90 +/- 1.04 0.006% * 0.0533% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.13 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 = 0.589, support = 2.93, residual support = 35.8: T QD PHE 72 - QG2 VAL 70 3.08 +/- 0.51 54.750% * 53.1587% (0.64 10.00 1.84 35.81) = 57.940% kept T HZ PHE 72 - QG2 VAL 70 3.30 +/- 0.84 45.147% * 46.7974% (0.52 10.00 4.44 35.81) = 42.060% kept QE PHE 45 - QG2 VAL 70 9.45 +/- 0.30 0.103% * 0.0439% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.02 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 2.55 +/- 0.51 99.987% * 99.6110% (0.80 4.44 35.81) = 100.000% kept HD22 ASN 28 - QG2 VAL 70 12.92 +/- 0.27 0.010% * 0.1530% (0.27 0.02 0.02) = 0.000% HN ALA 47 - QG2 VAL 70 15.76 +/- 0.33 0.003% * 0.2360% (0.42 0.02 0.02) = 0.000% Distance limit 3.63 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 = 6.45, residual support = 32.9: HN LEU 71 - QG2 VAL 70 2.19 +/- 0.16 99.966% * 99.3857% (0.76 6.45 32.90) = 100.000% kept HN THR 118 - QG2 VAL 70 10.51 +/- 0.58 0.009% * 0.0906% (0.22 0.02 0.02) = 0.000% HN PHE 60 - QG2 VAL 70 9.41 +/- 0.67 0.019% * 0.0441% (0.11 0.02 0.02) = 0.000% HN GLN 116 - QG2 VAL 70 12.38 +/- 0.54 0.003% * 0.1714% (0.42 0.02 0.02) = 0.000% HN GLU- 114 - QG2 VAL 70 14.29 +/- 0.56 0.001% * 0.3082% (0.76 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 2864 (6.70, 0.86, 24.07 ppm): 3 chemical-shift based assignments, quality = 0.656, support = 2.03, residual support = 35.8: T HZ PHE 72 - QG1 VAL 70 3.75 +/- 0.60 68.607% * 87.7823% (0.65 10.00 2.02 35.81) = 94.067% kept QD PHE 72 - QG1 VAL 70 4.54 +/- 0.93 31.302% * 12.1354% (0.80 1.00 2.23 35.81) = 5.933% kept QE PHE 45 - QG1 VAL 70 11.64 +/- 0.31 0.092% * 0.0823% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.12 A, kept. Peak 2865 (4.88, 1.80, 44.15 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 2.0, residual support = 4.0: HA VAL 41 - HB2 LEU 71 2.62 +/- 0.44 99.970% * 98.4051% (0.92 2.00 4.00) = 100.000% kept HA HIS 122 - HB2 LEU 71 11.48 +/- 0.82 0.020% * 1.0298% (0.97 0.02 0.02) = 0.000% HA PHE 45 - HB2 LEU 71 13.04 +/- 0.22 0.010% * 0.4005% (0.38 0.02 0.02) = 0.000% HA MET 92 - HB2 LEU 71 20.89 +/- 0.32 0.001% * 0.1646% (0.15 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 2866 (8.16, 1.80, 44.15 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 6.32, residual support = 137.7: O HN LEU 71 - HB2 LEU 71 2.68 +/- 0.16 99.991% * 99.3730% (0.95 6.32 137.65) = 100.000% kept HN PHE 60 - HB2 LEU 71 13.89 +/- 1.01 0.006% * 0.0450% (0.14 0.02 0.02) = 0.000% HN THR 118 - HB2 LEU 71 16.82 +/- 0.48 0.002% * 0.0925% (0.28 0.02 0.02) = 0.000% HN GLU- 114 - HB2 LEU 71 20.70 +/- 0.51 0.001% * 0.3146% (0.95 0.02 0.02) = 0.000% HN GLN 116 - HB2 LEU 71 18.93 +/- 0.55 0.001% * 0.1750% (0.53 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 2867 (8.16, 1.20, 44.15 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 6.24, residual support = 137.7: O HN LEU 71 - HB3 LEU 71 2.57 +/- 0.51 99.990% * 99.3652% (0.95 6.24 137.65) = 100.000% kept HN PHE 60 - HB3 LEU 71 14.72 +/- 0.95 0.007% * 0.0456% (0.14 0.02 0.02) = 0.000% HN GLU- 114 - HB3 LEU 71 21.75 +/- 0.49 0.001% * 0.3185% (0.95 0.02 0.02) = 0.000% HN GLN 116 - HB3 LEU 71 19.81 +/- 0.54 0.001% * 0.1772% (0.53 0.02 0.02) = 0.000% HN THR 118 - HB3 LEU 71 17.69 +/- 0.51 0.002% * 0.0936% (0.28 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 2870 (1.81, 1.24, 27.63 ppm): 20 chemical-shift based assignments, quality = 0.965, support = 4.94, residual support = 137.7: O HB2 LEU 71 - HG LEU 71 2.51 +/- 0.10 99.083% * 97.5047% (0.97 4.94 137.65) = 99.999% kept HB VAL 41 - HG LEU 71 7.16 +/- 0.87 0.268% * 0.1991% (0.49 0.02 4.00) = 0.001% HB3 GLN 17 - HG13 ILE 19 6.52 +/- 1.08 0.526% * 0.0285% (0.07 0.02 0.02) = 0.000% HB2 LEU 71 - HG13 ILE 19 8.87 +/- 0.82 0.064% * 0.0566% (0.14 0.02 0.02) = 0.000% HB3 GLN 17 - HG LEU 71 11.58 +/- 1.59 0.016% * 0.1991% (0.49 0.02 0.02) = 0.000% QB LYS+ 66 - HG LEU 71 12.46 +/- 1.17 0.008% * 0.2810% (0.69 0.02 0.02) = 0.000% QB LYS+ 65 - HG LEU 71 13.45 +/- 0.76 0.005% * 0.4010% (0.98 0.02 0.02) = 0.000% QB LYS+ 102 - HG LEU 71 13.88 +/- 1.21 0.004% * 0.4091% (1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG LEU 71 13.36 +/- 0.85 0.005% * 0.1396% (0.34 0.02 0.02) = 0.000% QB LYS+ 65 - HG13 ILE 19 12.08 +/- 0.61 0.009% * 0.0575% (0.14 0.02 0.02) = 0.000% QB LYS+ 66 - HG13 ILE 19 13.66 +/- 0.65 0.004% * 0.0403% (0.10 0.02 0.02) = 0.000% HB VAL 41 - HG13 ILE 19 13.63 +/- 1.09 0.005% * 0.0285% (0.07 0.02 0.02) = 0.000% HG2 PRO 93 - HG LEU 71 20.78 +/- 1.18 0.000% * 0.3777% (0.92 0.02 0.02) = 0.000% HG LEU 123 - HG LEU 71 16.56 +/- 1.23 0.001% * 0.0631% (0.15 0.02 0.02) = 0.000% QB LYS+ 102 - HG13 ILE 19 20.13 +/- 1.33 0.000% * 0.0586% (0.14 0.02 0.02) = 0.000% HG2 PRO 93 - HG13 ILE 19 20.17 +/- 0.90 0.000% * 0.0541% (0.13 0.02 0.02) = 0.000% HG12 ILE 103 - HG13 ILE 19 19.22 +/- 0.86 0.001% * 0.0200% (0.05 0.02 0.02) = 0.000% HB3 PRO 52 - HG LEU 71 24.03 +/- 1.13 0.000% * 0.0631% (0.15 0.02 0.02) = 0.000% HG LEU 123 - HG13 ILE 19 19.62 +/- 1.11 0.000% * 0.0090% (0.02 0.02 0.02) = 0.000% HB3 PRO 52 - HG13 ILE 19 22.91 +/- 0.81 0.000% * 0.0090% (0.02 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 2873 (8.14, 0.96, 23.45 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 6.73, residual support = 137.7: HN LEU 71 - QD2 LEU 71 3.79 +/- 0.11 99.856% * 99.7025% (0.87 6.73 137.65) = 100.000% kept HN THR 26 - QD2 LEU 71 11.68 +/- 0.75 0.128% * 0.0851% (0.25 0.02 0.02) = 0.000% HN GLU- 114 - QD2 LEU 71 19.48 +/- 0.43 0.006% * 0.1662% (0.49 0.02 0.02) = 0.000% HN GLN 116 - QD2 LEU 71 17.71 +/- 0.53 0.010% * 0.0462% (0.14 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.08 A, kept. Peak 2874 (9.37, 0.96, 23.45 ppm): 2 chemical-shift based assignments, quality = 0.726, support = 5.43, residual support = 20.2: HN PHE 72 - QD2 LEU 71 2.96 +/- 0.36 99.976% * 99.5784% (0.73 5.43 20.25) = 100.000% kept HN LEU 104 - QD2 LEU 71 12.31 +/- 0.36 0.024% * 0.4216% (0.84 0.02 0.02) = 0.000% Distance limit 3.18 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 = 5.14, residual support = 40.0: O HN LEU 73 - HA PHE 72 2.22 +/- 0.03 96.637% * 99.1442% (0.61 5.14 40.05) = 99.989% kept HN VAL 42 - HA PHE 72 4.10 +/- 0.21 2.501% * 0.3857% (0.61 0.02 5.93) = 0.010% HN ILE 19 - HA PHE 72 4.96 +/- 0.38 0.861% * 0.0844% (0.13 0.02 0.02) = 0.001% HN LYS+ 106 - HA PHE 72 13.58 +/- 0.33 0.002% * 0.3857% (0.61 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.00 A, kept. Peak 2876 (9.35, 5.27, 56.60 ppm): 2 chemical-shift based assignments, quality = 0.705, support = 5.14, residual support = 86.6: O HN PHE 72 - HA PHE 72 2.93 +/- 0.01 99.979% * 99.9167% (0.71 5.14 86.61) = 100.000% kept HN LEU 104 - HA PHE 72 12.01 +/- 0.26 0.021% * 0.0833% (0.15 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 2877 (1.43, 5.27, 56.60 ppm): 12 chemical-shift based assignments, quality = 0.372, support = 2.51, residual support = 40.0: HG LEU 73 - HA PHE 72 3.68 +/- 0.13 95.555% * 89.0589% (0.37 2.51 40.05) = 99.944% kept HG12 ILE 19 - HA PHE 72 7.79 +/- 0.41 1.144% * 1.4055% (0.74 0.02 0.02) = 0.019% HB3 LEU 67 - HA PHE 72 8.37 +/- 1.17 1.108% * 1.2633% (0.66 0.02 35.56) = 0.016% QB ALA 61 - HA PHE 72 8.96 +/- 0.51 0.514% * 1.4055% (0.74 0.02 0.02) = 0.008% HB3 LYS+ 74 - HA PHE 72 8.17 +/- 0.34 0.843% * 0.5987% (0.31 0.02 0.02) = 0.006% QG LYS+ 66 - HA PHE 72 10.63 +/- 0.66 0.180% * 1.0004% (0.52 0.02 0.30) = 0.002% QB LEU 98 - HA PHE 72 9.09 +/- 0.46 0.460% * 0.2882% (0.15 0.02 0.02) = 0.002% HG LEU 80 - HA PHE 72 13.14 +/- 0.93 0.052% * 1.4531% (0.76 0.02 0.02) = 0.001% QB ALA 110 - HA PHE 72 13.81 +/- 0.54 0.036% * 1.4435% (0.76 0.02 0.02) = 0.001% HD3 LYS+ 121 - HA PHE 72 14.00 +/- 2.44 0.059% * 0.6529% (0.34 0.02 0.02) = 0.000% HB2 LEU 80 - HA PHE 72 13.67 +/- 0.43 0.038% * 0.8833% (0.46 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA PHE 72 16.97 +/- 1.03 0.011% * 0.5466% (0.29 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.32 A, kept. Peak 2878 (0.78, 2.83, 40.30 ppm): 6 chemical-shift based assignments, quality = 0.819, support = 5.59, residual support = 40.0: QD2 LEU 73 - HB2 PHE 72 3.93 +/- 0.12 97.794% * 98.9706% (0.82 5.59 40.05) = 99.997% kept QG1 VAL 43 - HB2 PHE 72 8.15 +/- 0.45 1.391% * 0.0715% (0.17 0.02 0.02) = 0.001% QG1 VAL 41 - HB2 PHE 72 9.65 +/- 0.30 0.459% * 0.1232% (0.28 0.02 0.02) = 0.001% HG LEU 31 - HB2 PHE 72 11.43 +/- 0.58 0.173% * 0.3240% (0.75 0.02 0.02) = 0.001% QD1 ILE 56 - HB2 PHE 72 11.60 +/- 0.50 0.157% * 0.3487% (0.81 0.02 0.02) = 0.001% HG3 LYS+ 121 - HB2 PHE 72 15.70 +/- 0.89 0.026% * 0.1620% (0.37 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.38 A, kept. Peak 2879 (0.40, 2.83, 40.30 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 2.56, residual support = 42.2: T QB ALA 64 - HB2 PHE 72 2.66 +/- 0.37 99.996% * 99.9825% (0.84 10.00 2.56 42.25) = 100.000% kept QB ALA 47 - HB2 PHE 72 14.93 +/- 0.61 0.004% * 0.0175% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 2880 (0.77, 2.28, 40.30 ppm): 7 chemical-shift based assignments, quality = 0.677, support = 5.52, residual support = 36.0: QD2 LEU 73 - HB3 PHE 72 4.35 +/- 0.21 28.130% * 93.7249% (0.72 6.18 40.05) = 87.979% kept QG2 VAL 18 - HB3 PHE 72 3.66 +/- 0.48 70.386% * 5.1135% (0.33 0.75 6.25) = 12.010% kept QG1 VAL 43 - HB3 PHE 72 7.83 +/- 0.41 0.819% * 0.2204% (0.53 0.02 0.02) = 0.006% QG1 VAL 41 - HB3 PHE 72 9.76 +/- 0.23 0.218% * 0.2909% (0.69 0.02 0.02) = 0.002% HG LEU 31 - HB3 PHE 72 11.38 +/- 0.56 0.091% * 0.3437% (0.82 0.02 0.02) = 0.001% QD1 ILE 56 - HB3 PHE 72 10.84 +/- 1.11 0.130% * 0.2057% (0.49 0.02 0.02) = 0.001% QG2 THR 46 - HB3 PHE 72 9.63 +/- 0.48 0.226% * 0.1010% (0.24 0.02 0.02) = 0.001% Distance limit 3.42 A violated in 1 structures by 0.13 A, kept. Peak 2881 (0.41, 2.28, 40.30 ppm): 2 chemical-shift based assignments, quality = 0.63, support = 2.71, residual support = 42.2: T QB ALA 64 - HB3 PHE 72 2.83 +/- 0.38 99.949% * 99.9693% (0.63 10.00 2.71 42.25) = 100.000% kept QD1 LEU 115 - HB3 PHE 72 11.06 +/- 1.22 0.051% * 0.0307% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 2882 (4.02, 2.83, 40.30 ppm): 9 chemical-shift based assignments, quality = 0.473, support = 1.5, residual support = 6.25: T HA VAL 18 - HB2 PHE 72 2.75 +/- 0.58 97.943% * 98.8643% (0.47 10.00 1.50 6.25) = 99.998% kept HA VAL 70 - HB2 PHE 72 7.36 +/- 0.64 0.519% * 0.2282% (0.82 1.00 0.02 35.81) = 0.001% HA1 GLY 16 - HB2 PHE 72 6.90 +/- 0.81 1.495% * 0.0647% (0.23 1.00 0.02 0.02) = 0.001% HA LYS+ 33 - HB2 PHE 72 13.25 +/- 0.47 0.012% * 0.1779% (0.64 1.00 0.02 0.02) = 0.000% HB2 SER 37 - HB2 PHE 72 13.11 +/- 0.71 0.013% * 0.1412% (0.51 1.00 0.02 0.02) = 0.000% HA GLN 116 - HB2 PHE 72 15.25 +/- 0.89 0.008% * 0.2282% (0.82 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HB2 PHE 72 15.00 +/- 0.26 0.006% * 0.1412% (0.51 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB2 PHE 72 20.12 +/- 0.71 0.001% * 0.1133% (0.41 1.00 0.02 0.02) = 0.000% HA SER 48 - HB2 PHE 72 17.93 +/- 0.86 0.002% * 0.0408% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.59 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 = 2.23, residual support = 6.24: HA VAL 18 - HB3 PHE 72 2.99 +/- 0.74 97.118% * 70.6293% (0.15 1.00 2.23 6.25) = 99.891% kept HA1 GLY 16 - HB3 PHE 72 7.58 +/- 1.29 2.162% * 2.6265% (0.63 1.00 0.02 0.02) = 0.083% HA VAL 70 - HB3 PHE 72 7.83 +/- 0.46 0.648% * 2.1938% (0.53 1.00 0.02 35.81) = 0.021% T HA LYS+ 33 - HB3 PHE 72 13.84 +/- 0.63 0.018% * 11.1637% (0.27 10.00 0.02 0.02) = 0.003% HB2 SER 37 - HB3 PHE 72 13.86 +/- 0.92 0.020% * 3.5454% (0.85 1.00 0.02 0.02) = 0.001% T HA GLU- 29 - HB3 PHE 72 15.29 +/- 0.40 0.010% * 7.1580% (0.17 10.00 0.02 0.02) = 0.001% HA GLN 116 - HB3 PHE 72 14.63 +/- 0.98 0.022% * 2.1938% (0.53 1.00 0.02 0.02) = 0.001% HB2 SER 82 - HB3 PHE 72 19.71 +/- 0.76 0.002% * 0.4895% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.06 A, kept. Peak 2884 (6.69, 2.28, 40.30 ppm): 3 chemical-shift based assignments, quality = 0.865, support = 4.57, residual support = 86.6: O T QD PHE 72 - HB3 PHE 72 2.42 +/- 0.15 99.448% * 99.0530% (0.87 10.00 4.57 86.61) = 100.000% kept T QE PHE 45 - HB3 PHE 72 10.25 +/- 0.59 0.021% * 0.9164% (0.80 10.00 0.02 0.02) = 0.000% HZ PHE 72 - HB3 PHE 72 5.84 +/- 0.00 0.531% * 0.0306% (0.27 1.00 0.02 86.61) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 2885 (6.69, 2.83, 40.30 ppm): 3 chemical-shift based assignments, quality = 0.833, support = 4.34, residual support = 86.6: O T QD PHE 72 - HB2 PHE 72 2.45 +/- 0.14 99.416% * 99.8767% (0.83 10.00 4.34 86.61) = 100.000% kept HZ PHE 72 - HB2 PHE 72 5.84 +/- 0.00 0.569% * 0.0309% (0.26 1.00 0.02 86.61) = 0.000% QE PHE 45 - HB2 PHE 72 10.93 +/- 0.63 0.014% * 0.0924% (0.77 1.00 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 2886 (9.37, 2.83, 40.30 ppm): 2 chemical-shift based assignments, quality = 0.79, support = 5.04, residual support = 86.6: O HN PHE 72 - HB2 PHE 72 2.68 +/- 0.51 99.992% * 99.7632% (0.79 5.04 86.61) = 100.000% kept HN LEU 104 - HB2 PHE 72 14.46 +/- 0.42 0.008% * 0.2368% (0.47 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.03 A, kept. Peak 2887 (2.03, 5.57, 52.40 ppm): 12 chemical-shift based assignments, quality = 0.819, support = 0.0198, residual support = 4.5: HB2 GLN 30 - HA LEU 73 5.99 +/- 0.48 60.377% * 10.7462% (0.80 0.02 4.99) = 60.804% kept HG3 GLN 30 - HA LEU 73 7.13 +/- 0.84 23.428% * 13.3017% (0.99 0.02 4.99) = 29.205% kept HB2 GLN 17 - HA LEU 73 8.08 +/- 0.44 11.158% * 6.5324% (0.49 0.02 0.02) = 6.831% kept QB GLU- 15 - HA LEU 73 10.01 +/- 0.77 3.129% * 6.5324% (0.49 0.02 0.02) = 1.916% kept HB3 PRO 68 - HA LEU 73 14.19 +/- 1.50 0.495% * 11.6413% (0.87 0.02 0.02) = 0.540% HB2 PRO 93 - HA LEU 73 13.08 +/- 0.66 0.627% * 2.9879% (0.22 0.02 0.02) = 0.176% HB ILE 119 - HA LEU 73 16.78 +/- 0.67 0.141% * 10.7462% (0.80 0.02 0.02) = 0.142% HB3 GLU- 25 - HA LEU 73 14.81 +/- 0.64 0.290% * 4.1422% (0.31 0.02 0.02) = 0.113% HB VAL 108 - HA LEU 73 16.69 +/- 0.95 0.153% * 7.5980% (0.57 0.02 0.02) = 0.109% HB3 GLU- 100 - HA LEU 73 18.34 +/- 0.83 0.080% * 11.6413% (0.87 0.02 0.02) = 0.087% HB2 ARG+ 54 - HA LEU 73 18.67 +/- 1.34 0.082% * 6.5324% (0.49 0.02 0.02) = 0.050% HB2 LYS+ 111 - HA LEU 73 20.64 +/- 0.44 0.039% * 7.5980% (0.57 0.02 0.02) = 0.028% Distance limit 3.61 A violated in 20 structures by 1.90 A, eliminated. Peak unassigned. Peak 2888 (8.49, 5.57, 52.40 ppm): 5 chemical-shift based assignments, quality = 0.687, support = 5.51, residual support = 40.2: O HN LYS+ 74 - HA LEU 73 2.38 +/- 0.09 99.976% * 98.7496% (0.69 5.51 40.21) = 100.000% kept HN THR 46 - HA LEU 73 9.72 +/- 0.39 0.022% * 0.1452% (0.28 0.02 0.02) = 0.000% HN MET 11 - HA LEU 73 21.63 +/- 3.14 0.001% * 0.5038% (0.97 0.02 0.02) = 0.000% HN LYS+ 112 - HA LEU 73 20.09 +/- 0.57 0.000% * 0.5209% (1.00 0.02 0.02) = 0.000% HN MET 92 - HA LEU 73 16.18 +/- 1.54 0.001% * 0.0806% (0.15 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 2889 (8.96, 5.57, 52.40 ppm): 4 chemical-shift based assignments, quality = 0.685, support = 5.61, residual support = 137.2: O HN LEU 73 - HA LEU 73 2.92 +/- 0.01 28.404% * 91.2327% (0.80 6.29 166.89) = 81.579% kept HN ILE 19 - HA LEU 73 2.47 +/- 0.35 71.463% * 8.1873% (0.18 2.58 5.43) = 18.419% kept HN VAL 42 - HA LEU 73 7.24 +/- 0.23 0.133% * 0.2900% (0.80 0.02 2.31) = 0.001% HN LYS+ 106 - HA LEU 73 16.71 +/- 0.30 0.001% * 0.2900% (0.80 0.02 0.02) = 0.000% Distance limit 3.17 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 = 6.11, residual support = 166.9: O HN LEU 73 - HB2 LEU 73 3.09 +/- 0.21 98.384% * 98.8167% (0.38 6.11 166.89) = 99.995% kept HN VAL 42 - HB2 LEU 73 6.19 +/- 0.52 1.610% * 0.3234% (0.38 0.02 2.31) = 0.005% HN LYS+ 106 - HB2 LEU 73 15.49 +/- 0.52 0.007% * 0.8599% (1.00 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 2891 (4.68, 1.70, 46.21 ppm): 3 chemical-shift based assignments, quality = 0.8, support = 2.0, residual support = 7.61: HA VAL 43 - HB2 LEU 73 3.79 +/- 0.48 99.451% * 87.9407% (0.80 1.00 2.00 7.61) = 99.937% kept T HA HIS 22 - HB2 LEU 73 9.81 +/- 0.58 0.497% * 10.9828% (1.00 10.00 0.02 0.02) = 0.062% HA ASN 69 - HB2 LEU 73 13.77 +/- 0.26 0.052% * 1.0765% (0.98 1.00 0.02 0.02) = 0.001% Distance limit 3.81 A violated in 2 structures by 0.20 A, kept. Peak 2892 (8.50, 1.38, 46.21 ppm): 4 chemical-shift based assignments, quality = 0.249, support = 5.36, residual support = 40.2: HN LYS+ 74 - HB3 LEU 73 2.93 +/- 0.13 99.985% * 97.4613% (0.25 5.36 40.21) = 100.000% kept HN ASP- 78 - HB3 LEU 73 13.15 +/- 0.38 0.013% * 0.5993% (0.41 0.02 0.02) = 0.000% HN MET 11 - HB3 LEU 73 22.44 +/- 3.12 0.001% * 0.8253% (0.57 0.02 0.02) = 0.000% HN LYS+ 112 - HB3 LEU 73 21.40 +/- 0.48 0.001% * 1.1141% (0.76 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 2893 (8.96, 1.44, 27.31 ppm): 20 chemical-shift based assignments, quality = 0.789, support = 5.61, residual support = 164.6: HN LEU 73 - HG LEU 73 2.85 +/- 0.24 73.123% * 78.6212% (0.80 5.67 166.89) = 97.301% kept HN ILE 19 - HG12 ILE 19 3.86 +/- 0.26 12.823% * 5.9886% (0.06 6.05 168.83) = 1.300% kept HN VAL 42 - HG LEU 73 4.35 +/- 0.52 6.705% * 10.3609% (0.80 0.75 2.31) = 1.176% kept HN VAL 42 - HG LEU 40 5.40 +/- 1.01 3.104% * 4.1723% (0.15 1.62 0.87) = 0.219% HN ILE 19 - HG LEU 73 5.09 +/- 0.46 3.769% * 0.0606% (0.18 0.02 5.43) = 0.004% HN LEU 73 - HG12 ILE 19 7.49 +/- 0.32 0.252% * 0.0905% (0.26 0.02 5.43) = 0.000% HN VAL 42 - HG12 ILE 19 10.22 +/- 0.62 0.042% * 0.0905% (0.26 0.02 0.02) = 0.000% HN LEU 73 - HG LEU 40 9.45 +/- 0.82 0.061% * 0.0517% (0.15 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 40 11.30 +/- 0.46 0.020% * 0.0517% (0.15 0.02 0.02) = 0.000% HN LEU 73 - HG LEU 80 11.03 +/- 0.93 0.026% * 0.0337% (0.10 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 73 15.29 +/- 0.66 0.003% * 0.2771% (0.80 0.02 0.02) = 0.000% HN VAL 42 - HG LEU 80 13.55 +/- 0.94 0.007% * 0.0337% (0.10 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 115 10.79 +/- 0.47 0.027% * 0.0077% (0.02 0.02 0.02) = 0.000% HN ILE 19 - HG LEU 40 12.33 +/- 0.97 0.012% * 0.0113% (0.03 0.02 0.02) = 0.000% HN ILE 19 - HG LEU 80 12.18 +/- 0.84 0.014% * 0.0074% (0.02 0.02 0.02) = 0.000% HN LYS+ 106 - HG12 ILE 19 21.18 +/- 0.40 0.000% * 0.0905% (0.26 0.02 0.02) = 0.000% HN LEU 73 - HG LEU 115 14.86 +/- 1.27 0.005% * 0.0077% (0.02 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 80 19.75 +/- 1.07 0.001% * 0.0337% (0.10 0.02 0.02) = 0.000% HN VAL 42 - HG LEU 115 16.08 +/- 1.07 0.003% * 0.0077% (0.02 0.02 0.02) = 0.000% HN ILE 19 - HG LEU 115 17.11 +/- 1.16 0.002% * 0.0017% (0.00 0.02 0.02) = 0.000% Distance limit 3.33 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 = 0.172, support = 0.0198, residual support = 0.0683: HN LEU 71 - HG LEU 40 4.61 +/- 0.55 81.107% * 2.8008% (0.05 0.02 0.12) = 49.024% kept HN LEU 71 - HG LEU 73 6.48 +/- 0.28 12.214% * 15.0226% (0.28 0.02 0.02) = 39.599% kept HN THR 26 - HG LEU 80 7.62 +/- 0.53 4.938% * 5.4916% (0.10 0.02 0.02) = 5.852% kept HN THR 26 - HG LEU 73 11.63 +/- 0.54 0.358% * 45.1304% (0.84 0.02 0.02) = 3.485% kept HN LEU 71 - HG12 ILE 19 9.96 +/- 0.60 0.992% * 4.9061% (0.09 0.02 0.02) = 1.051% kept HN THR 26 - HG12 ILE 19 12.07 +/- 0.50 0.298% * 14.7389% (0.27 0.02 0.02) = 0.947% HN THR 26 - HG LEU 40 20.09 +/- 1.04 0.012% * 8.4139% (0.16 0.02 0.02) = 0.022% HN LEU 71 - HG LEU 80 16.79 +/- 0.87 0.040% * 1.8280% (0.03 0.02 0.02) = 0.016% HN LEU 71 - HG LEU 115 17.04 +/- 1.28 0.039% * 0.4165% (0.01 0.02 0.02) = 0.004% HN THR 26 - HG LEU 115 27.49 +/- 1.08 0.002% * 1.2512% (0.02 0.02 0.02) = 0.001% Distance limit 3.82 A violated in 11 structures by 0.66 A, eliminated. Peak unassigned. Peak 2895 (8.97, 0.78, 24.39 ppm): 6 chemical-shift based assignments, quality = 0.375, support = 7.87, residual support = 166.9: HN LEU 73 - QD2 LEU 73 2.86 +/- 0.60 91.340% * 98.6841% (0.38 7.87 166.89) = 99.976% kept HN VAL 42 - QD2 LEU 73 4.49 +/- 0.64 6.789% * 0.2508% (0.38 0.02 2.31) = 0.019% HN LYS+ 106 - HG3 LYS+ 121 5.95 +/- 0.40 1.837% * 0.2274% (0.34 0.02 0.02) = 0.005% HN LYS+ 106 - QD2 LEU 73 13.72 +/- 1.22 0.009% * 0.6667% (1.00 0.02 0.02) = 0.000% HN VAL 42 - HG3 LYS+ 121 12.87 +/- 0.93 0.019% * 0.0855% (0.13 0.02 0.02) = 0.000% HN LEU 73 - HG3 LYS+ 121 15.31 +/- 0.88 0.006% * 0.0855% (0.13 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 2897 (8.50, 0.78, 24.39 ppm): 8 chemical-shift based assignments, quality = 0.249, support = 5.54, residual support = 40.2: HN LYS+ 74 - QD2 LEU 73 4.03 +/- 0.13 99.800% * 96.6151% (0.25 5.54 40.21) = 99.999% kept HN ASP- 78 - QD2 LEU 73 13.00 +/- 0.53 0.095% * 0.5749% (0.41 0.02 0.02) = 0.001% HN MET 11 - QD2 LEU 73 17.57 +/- 2.75 0.036% * 0.7918% (0.57 0.02 0.02) = 0.000% HN LYS+ 112 - HG3 LYS+ 121 14.66 +/- 0.52 0.045% * 0.3645% (0.26 0.02 0.02) = 0.000% HN LYS+ 112 - QD2 LEU 73 17.87 +/- 0.99 0.015% * 1.0688% (0.76 0.02 0.02) = 0.000% HN LYS+ 74 - HG3 LYS+ 121 19.31 +/- 0.82 0.008% * 0.1189% (0.09 0.02 0.02) = 0.000% HN ASP- 78 - HG3 LYS+ 121 25.06 +/- 0.62 0.002% * 0.1961% (0.14 0.02 0.02) = 0.000% HN MET 11 - HG3 LYS+ 121 32.71 +/- 3.41 0.001% * 0.2700% (0.19 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.23 A, kept. Peak 2898 (8.50, 1.48, 36.69 ppm): 4 chemical-shift based assignments, quality = 0.2, support = 5.78, residual support = 178.3: O HN LYS+ 74 - HB2 LYS+ 74 2.94 +/- 0.21 99.911% * 97.6416% (0.20 5.78 178.27) = 99.999% kept HN ASP- 78 - HB2 LYS+ 74 10.45 +/- 0.85 0.083% * 0.5567% (0.33 0.02 0.02) = 0.000% HN MET 11 - HB2 LYS+ 74 23.74 +/- 3.52 0.003% * 0.7667% (0.45 0.02 0.02) = 0.000% HN LYS+ 112 - HB2 LYS+ 74 18.00 +/- 0.74 0.002% * 1.0349% (0.61 0.02 0.02) = 0.000% Distance limit 3.45 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 = 0.416, support = 0.02, residual support = 26.9: HN VAL 75 - HB3 LYS+ 74 4.15 +/- 0.16 99.411% * 23.3279% (0.41 0.02 27.23) = 98.820% kept HN ASP- 78 - HB3 LYS+ 74 9.88 +/- 0.41 0.554% * 49.2209% (0.87 0.02 0.02) = 1.161% kept HN MET 11 - HB3 LYS+ 74 23.84 +/- 3.81 0.023% * 9.9375% (0.18 0.02 0.02) = 0.010% HN LYS+ 112 - HB3 LYS+ 74 19.02 +/- 0.80 0.012% * 17.5137% (0.31 0.02 0.02) = 0.009% Distance limit 3.56 A violated in 9 structures by 0.58 A, eliminated. Peak unassigned. Peak 2900 (8.52, 1.24, 25.23 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 5.54, residual support = 27.2: HN VAL 75 - HG2 LYS+ 74 2.87 +/- 0.63 99.811% * 99.4948% (0.84 5.54 27.23) = 99.999% kept HN ASP- 78 - HG2 LYS+ 74 8.60 +/- 1.15 0.182% * 0.4217% (0.98 0.02 0.02) = 0.001% HN VAL 75 - HG3 LYS+ 111 17.12 +/- 0.53 0.005% * 0.0384% (0.09 0.02 0.02) = 0.000% HN ASP- 78 - HG3 LYS+ 111 19.36 +/- 0.99 0.002% * 0.0451% (0.10 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.03 A, kept. Peak 2901 (0.45, 3.58, 65.17 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 0.335, residual support = 0.335: QG1 VAL 75 - HA THR 77 3.60 +/- 0.34 99.981% * 95.5857% (0.84 0.34 0.34) = 99.999% kept QD1 LEU 115 - HA THR 77 15.38 +/- 0.51 0.019% * 4.4143% (0.65 0.02 0.02) = 0.001% Distance limit 3.38 A violated in 4 structures by 0.25 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2902 (8.53, 2.78, 41.22 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 3.95, residual support = 38.4: O HN ASP- 78 - HB3 ASP- 78 3.05 +/- 0.35 99.930% * 99.5225% (0.95 3.95 38.41) = 100.000% kept HN VAL 75 - HB3 ASP- 78 10.35 +/- 0.52 0.070% * 0.4775% (0.90 0.02 0.02) = 0.000% Distance limit 3.41 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 = 5.11, residual support = 38.4: O HN ASP- 78 - HB2 ASP- 78 2.27 +/- 0.27 99.982% * 99.6301% (0.95 5.11 38.41) = 100.000% kept HN VAL 75 - HB2 ASP- 78 9.72 +/- 0.43 0.018% * 0.3699% (0.90 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 2904 (2.14, 4.27, 58.55 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.15, residual support = 54.3: O T HB3 GLU- 79 - HA GLU- 79 3.00 +/- 0.11 99.967% * 99.1581% (1.00 10.00 4.15 54.28) = 100.000% kept T HB2 GLN 90 - HA GLU- 79 12.19 +/- 0.72 0.024% * 0.6014% (0.61 10.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HA GLU- 79 17.06 +/- 0.75 0.003% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HA GLU- 79 16.09 +/- 0.64 0.004% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% QB GLU- 36 - HA GLU- 79 22.44 +/- 0.39 0.001% * 0.0983% (0.99 1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HA GLU- 79 28.99 +/- 0.39 0.000% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.05 A, kept. Peak 2905 (2.38, 2.14, 31.53 ppm): 12 chemical-shift based assignments, quality = 0.98, support = 3.44, residual support = 54.3: O QG GLU- 79 - HB3 GLU- 79 2.25 +/- 0.09 99.995% * 97.6797% (0.98 3.44 54.28) = 100.000% kept QG GLU- 79 - HB2 GLN 90 13.06 +/- 0.63 0.003% * 0.2113% (0.36 0.02 0.02) = 0.000% QG GLN 32 - HB3 GLU- 79 17.68 +/- 1.18 0.000% * 0.4433% (0.76 0.02 0.02) = 0.000% HB VAL 107 - HB3 GLU- 79 18.94 +/- 0.57 0.000% * 0.1291% (0.22 0.02 0.02) = 0.000% HB3 PHE 97 - HB3 GLU- 79 21.48 +/- 0.66 0.000% * 0.2385% (0.41 0.02 0.02) = 0.000% HB VAL 107 - HB2 GLN 90 17.58 +/- 0.65 0.000% * 0.0480% (0.08 0.02 0.02) = 0.000% HB2 GLU- 100 - HB3 GLU- 79 27.19 +/- 0.73 0.000% * 0.3984% (0.69 0.02 0.02) = 0.000% HB2 GLN 116 - HB3 GLU- 79 26.54 +/- 0.71 0.000% * 0.3284% (0.57 0.02 0.02) = 0.000% QG GLN 32 - HB2 GLN 90 23.99 +/- 1.29 0.000% * 0.1647% (0.28 0.02 0.02) = 0.000% HB3 PHE 97 - HB2 GLN 90 22.42 +/- 0.53 0.000% * 0.0886% (0.15 0.02 0.02) = 0.000% HB2 GLN 116 - HB2 GLN 90 24.73 +/- 0.86 0.000% * 0.1220% (0.21 0.02 0.02) = 0.000% HB2 GLU- 100 - HB2 GLN 90 29.85 +/- 0.86 0.000% * 0.1480% (0.26 0.02 0.02) = 0.000% Distance limit 2.48 A violated in 0 structures by 0.00 A, kept. Peak 2906 (2.90, 2.14, 31.53 ppm): 12 chemical-shift based assignments, quality = 0.985, support = 2.12, residual support = 4.66: HB2 ASP- 76 - HB3 GLU- 79 3.12 +/- 0.37 96.279% * 38.2235% (1.00 1.00 2.01 4.03) = 94.543% kept HB2 ASP- 78 - HB3 GLU- 79 5.73 +/- 0.60 3.547% * 59.8726% (0.76 1.00 4.11 15.74) = 5.456% kept HB2 ASP- 78 - HB2 GLN 90 9.76 +/- 0.54 0.127% * 0.1083% (0.28 1.00 0.02 0.02) = 0.000% T HB2 ASN 28 - HB3 GLU- 79 14.05 +/- 0.73 0.014% * 0.6677% (0.18 10.00 0.02 0.02) = 0.000% HB2 ASP- 76 - HB2 GLN 90 12.80 +/- 0.81 0.026% * 0.1413% (0.37 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HB3 GLU- 79 17.41 +/- 1.15 0.004% * 0.0951% (0.25 1.00 0.02 0.02) = 0.000% T HB2 ASN 28 - HB2 GLN 90 21.15 +/- 0.70 0.001% * 0.2481% (0.07 10.00 0.02 0.02) = 0.000% HB2 ASN 69 - HB3 GLU- 79 25.77 +/- 0.70 0.000% * 0.3679% (0.97 1.00 0.02 0.02) = 0.000% QE LYS+ 66 - HB3 GLU- 79 23.88 +/- 0.72 0.001% * 0.0754% (0.20 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HB2 GLN 90 25.38 +/- 1.09 0.000% * 0.0353% (0.09 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HB2 GLN 90 31.94 +/- 0.71 0.000% * 0.1367% (0.36 1.00 0.02 0.02) = 0.000% QE LYS+ 66 - HB2 GLN 90 26.90 +/- 0.79 0.000% * 0.0280% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 2907 (4.26, 2.14, 31.53 ppm): 20 chemical-shift based assignments, quality = 0.801, support = 4.15, residual support = 54.3: O T HA GLU- 79 - HB3 GLU- 79 3.00 +/- 0.11 95.549% * 98.8585% (0.80 10.00 4.15 54.28) = 99.999% kept HB THR 77 - HB2 GLN 90 5.42 +/- 0.51 3.381% * 0.0142% (0.11 1.00 0.02 0.02) = 0.001% HB THR 77 - HB3 GLU- 79 7.95 +/- 0.17 0.286% * 0.0381% (0.31 1.00 0.02 0.02) = 0.000% HA SER 85 - HB2 GLN 90 6.96 +/- 0.49 0.697% * 0.0142% (0.11 1.00 0.02 0.02) = 0.000% T HA GLU- 79 - HB2 GLN 90 12.19 +/- 0.72 0.023% * 0.3673% (0.30 10.00 0.02 0.02) = 0.000% HA SER 85 - HB3 GLU- 79 12.73 +/- 0.32 0.017% * 0.0381% (0.31 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB3 GLU- 79 15.69 +/- 1.16 0.005% * 0.1210% (0.98 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB3 GLU- 79 12.64 +/- 0.49 0.018% * 0.0308% (0.25 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 GLN 90 14.37 +/- 1.45 0.010% * 0.0434% (0.35 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB3 GLU- 79 17.60 +/- 1.28 0.003% * 0.1168% (0.95 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB2 GLN 90 18.44 +/- 0.93 0.002% * 0.0450% (0.36 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB2 GLN 90 14.74 +/- 0.45 0.007% * 0.0114% (0.09 1.00 0.02 0.02) = 0.000% HA THR 39 - HB3 GLU- 79 24.15 +/- 0.67 0.000% * 0.1071% (0.87 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB3 GLU- 79 22.02 +/- 0.66 0.001% * 0.0508% (0.41 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 GLN 90 21.88 +/- 0.57 0.001% * 0.0189% (0.15 1.00 0.02 0.02) = 0.000% HA MET 11 - HB3 GLU- 79 29.07 +/- 3.47 0.000% * 0.0275% (0.22 1.00 0.02 0.02) = 0.000% HA SER 117 - HB3 GLU- 79 28.13 +/- 0.60 0.000% * 0.0343% (0.28 1.00 0.02 0.02) = 0.000% HA THR 39 - HB2 GLN 90 29.78 +/- 0.41 0.000% * 0.0398% (0.32 1.00 0.02 0.02) = 0.000% HA SER 117 - HB2 GLN 90 26.75 +/- 0.85 0.000% * 0.0128% (0.10 1.00 0.02 0.02) = 0.000% HA MET 11 - HB2 GLN 90 39.71 +/- 3.31 0.000% * 0.0102% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 2908 (4.47, 2.14, 31.53 ppm): 12 chemical-shift based assignments, quality = 0.27, support = 3.96, residual support = 95.2: O T HA GLN 90 - HB2 GLN 90 2.54 +/- 0.28 98.117% * 96.0605% (0.27 10.00 3.96 95.24) = 99.998% kept HA ALA 91 - HB2 GLN 90 5.27 +/- 0.35 1.790% * 0.0644% (0.18 1.00 0.02 32.13) = 0.001% T HA GLN 90 - HB3 GLU- 79 10.89 +/- 0.52 0.020% * 2.5853% (0.73 10.00 0.02 0.02) = 0.001% HA ALA 91 - HB3 GLU- 79 11.58 +/- 1.99 0.027% * 0.1733% (0.49 1.00 0.02 0.02) = 0.000% HA TRP 27 - HB3 GLU- 79 9.64 +/- 0.71 0.038% * 0.0990% (0.28 1.00 0.02 0.02) = 0.000% HA ALA 110 - HB2 GLN 90 15.42 +/- 0.80 0.003% * 0.1105% (0.31 1.00 0.02 0.02) = 0.000% HA ALA 110 - HB3 GLU- 79 18.47 +/- 0.71 0.001% * 0.2974% (0.84 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB2 GLN 90 17.37 +/- 0.80 0.001% * 0.0856% (0.24 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB3 GLU- 79 20.64 +/- 0.60 0.000% * 0.2303% (0.65 1.00 0.02 0.02) = 0.000% HA PHE 55 - HB3 GLU- 79 20.57 +/- 1.08 0.000% * 0.1873% (0.53 1.00 0.02 0.02) = 0.000% HA PHE 55 - HB2 GLN 90 19.93 +/- 1.15 0.001% * 0.0696% (0.20 1.00 0.02 0.02) = 0.000% HA TRP 27 - HB2 GLN 90 18.80 +/- 0.65 0.001% * 0.0368% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 3.28 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 = 0.966, support = 2.12, residual support = 5.63: HB2 ASP- 76 - HB2 GLU- 79 3.12 +/- 0.39 90.342% * 39.8845% (1.00 1.88 4.03) = 86.271% kept HB2 ASP- 78 - HB2 GLU- 79 4.91 +/- 0.64 9.647% * 59.4398% (0.76 3.65 15.74) = 13.729% kept HB2 ASN 28 - HB2 GLU- 79 15.40 +/- 0.61 0.008% * 0.0745% (0.18 0.02 0.02) = 0.000% QE LYS+ 33 - HB2 GLU- 79 18.37 +/- 1.21 0.003% * 0.1061% (0.25 0.02 0.02) = 0.000% HB2 ASN 69 - HB2 GLU- 79 26.62 +/- 0.76 0.000% * 0.4108% (0.97 0.02 0.02) = 0.000% QE LYS+ 66 - HB2 GLU- 79 24.19 +/- 0.71 0.000% * 0.0842% (0.20 0.02 0.02) = 0.000% Distance limit 3.69 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 = 5.11, residual support = 46.2: HN LEU 80 - HB2 GLU- 79 3.31 +/- 0.45 99.895% * 98.4389% (0.61 5.11 46.21) = 100.000% kept HN SER 85 - HB2 GLU- 79 11.03 +/- 0.40 0.082% * 0.3094% (0.49 0.02 0.02) = 0.000% HN CYS 53 - HB2 GLU- 79 14.95 +/- 0.76 0.015% * 0.2386% (0.38 0.02 0.02) = 0.000% HN GLN 32 - HB2 GLU- 79 17.93 +/- 0.54 0.005% * 0.5514% (0.87 0.02 0.02) = 0.000% HN ALA 34 - HB2 GLU- 79 19.88 +/- 0.56 0.002% * 0.4616% (0.73 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.16 A, kept. Peak 2911 (8.07, 2.14, 31.53 ppm): 10 chemical-shift based assignments, quality = 0.607, support = 5.24, residual support = 46.2: HN LEU 80 - HB3 GLU- 79 2.25 +/- 0.36 99.887% * 97.7908% (0.61 5.24 46.21) = 100.000% kept HN SER 85 - HB2 GLN 90 7.82 +/- 0.40 0.080% * 0.1112% (0.18 0.02 0.02) = 0.000% HN SER 85 - HB3 GLU- 79 10.20 +/- 0.36 0.015% * 0.2993% (0.49 0.02 0.02) = 0.000% HN LEU 80 - HB2 GLN 90 11.30 +/- 0.75 0.010% * 0.1386% (0.23 0.02 0.02) = 0.000% HN CYS 53 - HB3 GLU- 79 15.29 +/- 0.87 0.002% * 0.2307% (0.38 0.02 0.02) = 0.000% HN GLN 32 - HB3 GLU- 79 16.63 +/- 0.71 0.001% * 0.5333% (0.87 0.02 0.02) = 0.000% HN CYS 53 - HB2 GLN 90 13.29 +/- 1.06 0.004% * 0.0857% (0.14 0.02 0.02) = 0.000% HN ALA 34 - HB3 GLU- 79 18.69 +/- 0.59 0.000% * 0.4464% (0.73 0.02 0.02) = 0.000% HN GLN 32 - HB2 GLN 90 23.70 +/- 0.46 0.000% * 0.1981% (0.32 0.02 0.02) = 0.000% HN ALA 34 - HB2 GLN 90 25.56 +/- 0.38 0.000% * 0.1659% (0.27 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.01 A, kept. Peak 2912 (8.61, 2.14, 31.53 ppm): 8 chemical-shift based assignments, quality = 0.225, support = 5.59, residual support = 95.2: O HN GLN 90 - HB2 GLN 90 3.20 +/- 0.70 99.025% * 95.2448% (0.23 5.59 95.24) = 99.996% kept HE1 HIS 22 - HB3 GLU- 79 8.95 +/- 1.30 0.796% * 0.2332% (0.15 0.02 0.02) = 0.002% HN GLN 90 - HB3 GLU- 79 11.85 +/- 1.34 0.127% * 0.9166% (0.61 0.02 0.02) = 0.001% HN GLY 109 - HB2 GLN 90 12.38 +/- 0.89 0.041% * 0.5036% (0.33 0.02 0.02) = 0.000% HN GLY 109 - HB3 GLU- 79 17.62 +/- 0.81 0.006% * 1.3554% (0.90 0.02 0.02) = 0.000% HN ILE 103 - HB3 GLU- 79 23.58 +/- 0.78 0.001% * 1.2101% (0.80 0.02 0.02) = 0.000% HN ILE 103 - HB2 GLN 90 22.84 +/- 0.60 0.001% * 0.4496% (0.30 0.02 0.02) = 0.000% HE1 HIS 22 - HB2 GLN 90 21.29 +/- 1.90 0.003% * 0.0866% (0.06 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.03 A, kept. Peak 2913 (8.07, 2.38, 37.37 ppm): 5 chemical-shift based assignments, quality = 0.607, support = 4.85, residual support = 46.2: HN LEU 80 - QG GLU- 79 3.63 +/- 0.08 99.736% * 98.3584% (0.61 4.85 46.21) = 99.999% kept HN SER 85 - QG GLU- 79 10.10 +/- 0.13 0.218% * 0.3254% (0.49 0.02 0.02) = 0.001% HN GLN 32 - QG GLU- 79 15.08 +/- 0.51 0.020% * 0.5799% (0.87 0.02 0.02) = 0.000% HN ALA 34 - QG GLU- 79 17.16 +/- 0.46 0.009% * 0.4854% (0.73 0.02 0.02) = 0.000% HN CYS 53 - QG GLU- 79 15.51 +/- 0.71 0.017% * 0.2509% (0.38 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.13 A, kept. Peak 2914 (8.06, 4.27, 58.55 ppm): 4 chemical-shift based assignments, quality = 0.278, support = 5.2, residual support = 46.2: O HN LEU 80 - HA GLU- 79 3.64 +/- 0.00 99.740% * 97.0373% (0.28 5.20 46.21) = 99.997% kept HN SER 85 - HA GLU- 79 9.89 +/- 0.22 0.252% * 1.1206% (0.84 0.02 0.02) = 0.003% HN GLN 32 - HA GLU- 79 18.83 +/- 0.41 0.005% * 1.3386% (1.00 0.02 0.02) = 0.000% HN ALA 34 - HA GLU- 79 21.23 +/- 0.38 0.003% * 0.5035% (0.38 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.48 A, kept. Peak 2915 (1.40, 0.59, 24.39 ppm): 15 chemical-shift based assignments, quality = 0.582, support = 4.5, residual support = 84.3: O HG LEU 80 - QD2 LEU 80 2.11 +/- 0.01 79.437% * 22.6828% (0.34 1.00 3.97 84.31) = 54.190% kept O HB2 LEU 80 - QD2 LEU 80 2.83 +/- 0.46 20.460% * 74.4463% (0.87 1.00 5.13 84.31) = 45.808% kept T HB3 LEU 73 - QD2 LEU 80 7.23 +/- 0.77 0.055% * 0.8344% (0.25 10.00 0.02 0.02) = 0.001% HB3 LYS+ 74 - QD2 LEU 80 7.83 +/- 0.73 0.034% * 0.3280% (0.98 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD2 LEU 80 10.72 +/- 0.56 0.005% * 0.1500% (0.45 1.00 0.02 0.02) = 0.000% QB LEU 98 - QD2 LEU 80 12.40 +/- 0.54 0.002% * 0.3229% (0.97 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD2 LEU 80 12.33 +/- 1.56 0.003% * 0.1256% (0.38 1.00 0.02 0.02) = 0.000% HB VAL 42 - QD2 LEU 80 12.47 +/- 0.64 0.002% * 0.1033% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 110 - QD2 LEU 80 13.99 +/- 0.43 0.001% * 0.1256% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 61 - QD2 LEU 80 13.59 +/- 0.70 0.001% * 0.0662% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD2 LEU 80 17.55 +/- 1.74 0.000% * 0.2557% (0.76 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD2 LEU 80 20.36 +/- 1.99 0.000% * 0.3229% (0.97 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD2 LEU 80 18.45 +/- 1.22 0.000% * 0.1033% (0.31 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD2 LEU 80 19.11 +/- 0.98 0.000% * 0.0745% (0.22 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD2 LEU 80 21.85 +/- 0.52 0.000% * 0.0586% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.73 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 = 0.886, support = 5.44, residual support = 72.0: HA LEU 80 - QD2 LEU 80 2.64 +/- 0.66 65.351% * 72.8503% (0.87 6.08 84.31) = 84.708% kept HA THR 23 - QD2 LEU 80 3.11 +/- 0.38 32.287% * 26.6038% (0.99 1.94 4.05) = 15.283% kept HB THR 23 - QD2 LEU 80 4.72 +/- 0.33 2.290% * 0.2007% (0.73 0.02 4.05) = 0.008% HA ASP- 78 - QD2 LEU 80 8.19 +/- 0.25 0.071% * 0.2213% (0.80 0.02 0.27) = 0.000% HA ASP- 105 - QD2 LEU 80 18.11 +/- 0.68 0.001% * 0.1239% (0.45 0.02 0.02) = 0.000% Distance limit 2.65 A violated in 0 structures by 0.05 A, kept. Peak 2917 (7.32, 0.59, 24.39 ppm): 6 chemical-shift based assignments, quality = 0.458, support = 3.37, residual support = 13.0: HN THR 23 - QD2 LEU 80 3.41 +/- 0.54 75.448% * 19.3161% (0.41 2.43 4.05) = 59.340% kept HN LYS+ 81 - QD2 LEU 80 4.82 +/- 0.58 17.321% * 41.7512% (0.38 5.75 32.78) = 29.445% kept HE3 TRP 27 - QD2 LEU 80 5.15 +/- 0.38 7.178% * 38.3708% (0.92 2.15 8.28) = 11.214% kept QE PHE 95 - QD2 LEU 80 11.98 +/- 0.75 0.046% * 0.1736% (0.45 0.02 0.02) = 0.000% QD PHE 55 - QD2 LEU 80 17.98 +/- 0.64 0.004% * 0.3359% (0.87 0.02 0.02) = 0.000% HN LEU 67 - QD2 LEU 80 18.03 +/- 0.66 0.004% * 0.0524% (0.14 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.05 A, kept. Peak 2918 (9.19, 0.59, 24.39 ppm): 2 chemical-shift based assignments, quality = 0.309, support = 2.75, residual support = 8.77: HN VAL 24 - QD2 LEU 80 2.92 +/- 0.21 99.952% * 99.4783% (0.31 2.75 8.77) = 100.000% kept HN VAL 43 - QD2 LEU 80 10.82 +/- 0.67 0.048% * 0.5217% (0.22 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 2919 (7.32, 0.56, 25.66 ppm): 12 chemical-shift based assignments, quality = 0.254, support = 4.18, residual support = 27.5: HN LYS+ 81 - QD1 LEU 80 4.17 +/- 0.66 41.304% * 74.5604% (0.24 4.97 32.78) = 81.468% kept HN THR 23 - QD1 LEU 80 4.14 +/- 1.13 50.138% * 12.3300% (0.27 0.75 4.05) = 16.354% kept HE3 TRP 27 - QD1 LEU 80 6.04 +/- 1.04 7.818% * 10.5000% (0.60 0.28 8.28) = 2.171% kept HE3 TRP 27 - QD2 LEU 98 8.14 +/- 0.52 0.510% * 0.4232% (0.34 0.02 0.02) = 0.006% QE PHE 95 - QD2 LEU 98 10.44 +/- 0.51 0.106% * 0.2055% (0.17 0.02 0.02) = 0.001% QE PHE 95 - QD1 LEU 80 11.90 +/- 1.14 0.056% * 0.3586% (0.29 0.02 0.02) = 0.001% HN THR 23 - QD2 LEU 98 13.42 +/- 0.50 0.023% * 0.1885% (0.15 0.02 0.02) = 0.000% QD PHE 55 - QD1 LEU 80 17.61 +/- 1.16 0.005% * 0.6938% (0.56 0.02 0.02) = 0.000% QD PHE 55 - QD2 LEU 98 17.20 +/- 0.65 0.005% * 0.3977% (0.32 0.02 0.02) = 0.000% HN LYS+ 81 - QD2 LEU 98 14.98 +/- 0.37 0.012% * 0.1721% (0.14 0.02 0.02) = 0.000% HN LEU 67 - QD2 LEU 98 13.76 +/- 0.39 0.020% * 0.0620% (0.05 0.02 0.02) = 0.000% HN LEU 67 - QD1 LEU 80 18.39 +/- 1.29 0.004% * 0.1082% (0.09 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.09 A, kept. Peak 2920 (7.30, 1.56, 25.02 ppm): 15 chemical-shift based assignments, quality = 0.867, support = 5.43, residual support = 105.0: HN LYS+ 81 - QG LYS+ 81 2.03 +/- 0.15 99.975% * 98.6894% (0.87 5.43 105.05) = 100.000% kept HE3 TRP 27 - HG2 LYS+ 33 9.05 +/- 0.38 0.015% * 0.0899% (0.21 0.02 0.02) = 0.000% HE3 TRP 27 - QG LYS+ 81 12.16 +/- 0.36 0.002% * 0.1878% (0.45 0.02 0.02) = 0.000% QD PHE 60 - QG LYS+ 81 14.22 +/- 0.44 0.001% * 0.2204% (0.53 0.02 0.02) = 0.000% QD PHE 60 - HG2 LYS+ 106 12.54 +/- 1.64 0.003% * 0.0485% (0.12 0.02 0.02) = 0.000% QD PHE 60 - HG2 LYS+ 33 13.93 +/- 1.36 0.001% * 0.1055% (0.25 0.02 0.02) = 0.000% QD PHE 55 - QG LYS+ 81 18.60 +/- 0.88 0.000% * 0.1572% (0.38 0.02 0.02) = 0.000% HE3 TRP 27 - HG2 LYS+ 106 15.45 +/- 1.30 0.001% * 0.0413% (0.10 0.02 0.02) = 0.000% HN LYS+ 81 - HG2 LYS+ 33 20.21 +/- 0.63 0.000% * 0.1739% (0.42 0.02 0.02) = 0.000% QD PHE 55 - HG2 LYS+ 106 15.97 +/- 0.82 0.001% * 0.0346% (0.08 0.02 0.02) = 0.000% HN LYS+ 66 - HG2 LYS+ 33 16.68 +/- 1.52 0.000% * 0.0271% (0.06 0.02 0.02) = 0.000% HN LYS+ 81 - HG2 LYS+ 106 20.11 +/- 1.27 0.000% * 0.0799% (0.19 0.02 0.02) = 0.000% QD PHE 55 - HG2 LYS+ 33 24.98 +/- 1.36 0.000% * 0.0753% (0.18 0.02 0.02) = 0.000% HN LYS+ 66 - HG2 LYS+ 106 18.25 +/- 1.05 0.000% * 0.0125% (0.03 0.02 0.02) = 0.000% HN LYS+ 66 - QG LYS+ 81 23.92 +/- 0.32 0.000% * 0.0567% (0.14 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 2921 (8.00, 1.56, 25.02 ppm): 9 chemical-shift based assignments, quality = 0.647, support = 0.768, residual support = 1.54: HN GLU- 79 - QG LYS+ 81 3.84 +/- 0.07 99.245% * 94.0430% (0.65 0.77 1.54) = 99.996% kept HN VAL 70 - HG2 LYS+ 33 10.88 +/- 1.53 0.287% * 0.7449% (0.20 0.02 0.02) = 0.002% HN THR 94 - QG LYS+ 81 12.18 +/- 0.43 0.101% * 0.9437% (0.25 0.02 0.02) = 0.001% HN THR 94 - HG2 LYS+ 106 10.45 +/- 1.08 0.336% * 0.2076% (0.05 0.02 0.02) = 0.001% HN GLU- 79 - HG2 LYS+ 33 20.04 +/- 0.55 0.005% * 1.1721% (0.31 0.02 0.02) = 0.000% HN VAL 70 - HG2 LYS+ 106 17.34 +/- 0.92 0.013% * 0.3423% (0.09 0.02 0.02) = 0.000% HN GLU- 79 - HG2 LYS+ 106 19.92 +/- 1.45 0.006% * 0.5387% (0.14 0.02 0.02) = 0.000% HN VAL 70 - QG LYS+ 81 23.84 +/- 0.38 0.002% * 1.5558% (0.41 0.02 0.02) = 0.000% HN THR 94 - HG2 LYS+ 33 19.65 +/- 0.77 0.006% * 0.4518% (0.12 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.14 A, kept. Peak 2922 (7.32, 1.87, 32.96 ppm): 12 chemical-shift based assignments, quality = 0.375, support = 5.24, residual support = 105.0: O HN LYS+ 81 - QB LYS+ 81 2.49 +/- 0.10 92.883% * 96.8996% (0.38 5.24 105.05) = 99.992% kept QD PHE 55 - HB3 PRO 52 5.52 +/- 1.29 6.952% * 0.0980% (0.10 0.02 0.51) = 0.008% HN THR 23 - QB LYS+ 81 10.42 +/- 0.52 0.019% * 0.4049% (0.41 0.02 0.02) = 0.000% QE PHE 95 - HB3 PRO 52 8.26 +/- 1.40 0.137% * 0.0507% (0.05 0.02 0.02) = 0.000% HE3 TRP 27 - QB LYS+ 81 12.48 +/- 0.31 0.006% * 0.9092% (0.92 0.02 0.02) = 0.000% QE PHE 95 - QB LYS+ 81 15.47 +/- 0.44 0.002% * 0.4416% (0.45 0.02 0.02) = 0.000% QD PHE 55 - QB LYS+ 81 19.74 +/- 0.85 0.000% * 0.8543% (0.87 0.02 0.02) = 0.000% HE3 TRP 27 - HB3 PRO 52 20.64 +/- 0.48 0.000% * 0.1043% (0.11 0.02 0.02) = 0.000% HN LYS+ 81 - HB3 PRO 52 19.08 +/- 0.79 0.000% * 0.0424% (0.04 0.02 0.02) = 0.000% HN LEU 67 - QB LYS+ 81 24.90 +/- 0.33 0.000% * 0.1333% (0.14 0.02 0.02) = 0.000% HN THR 23 - HB3 PRO 52 22.81 +/- 0.52 0.000% * 0.0464% (0.05 0.02 0.02) = 0.000% HN LEU 67 - HB3 PRO 52 21.04 +/- 1.33 0.000% * 0.0153% (0.02 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 2923 (7.30, 4.10, 60.05 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 5.33, residual support = 105.0: O HN LYS+ 81 - HA LYS+ 81 2.74 +/- 0.03 99.983% * 99.3612% (0.87 5.33 105.05) = 100.000% kept HE3 TRP 27 - HA LYS+ 81 12.37 +/- 0.37 0.012% * 0.1928% (0.45 0.02 0.02) = 0.000% QD PHE 60 - HA LYS+ 81 15.07 +/- 0.51 0.004% * 0.2263% (0.53 0.02 0.02) = 0.000% QD PHE 55 - HA LYS+ 81 20.09 +/- 0.94 0.001% * 0.1614% (0.38 0.02 0.02) = 0.000% HN LYS+ 66 - HA LYS+ 81 25.73 +/- 0.42 0.000% * 0.0582% (0.14 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 2924 (4.83, 1.56, 25.02 ppm): 15 chemical-shift based assignments, quality = 0.829, support = 1.82, residual support = 8.62: HA ASP- 78 - QG LYS+ 81 3.02 +/- 0.30 88.045% * 27.4587% (0.98 0.75 0.56) = 74.985% kept HA LEU 80 - QG LYS+ 81 4.34 +/- 0.14 11.461% * 70.3516% (0.38 5.02 32.78) = 25.009% kept HA THR 23 - QG LYS+ 81 8.37 +/- 0.78 0.290% * 0.5709% (0.76 0.02 0.02) = 0.005% HB THR 23 - QG LYS+ 81 10.60 +/- 0.86 0.065% * 0.1863% (0.25 0.02 0.02) = 0.000% HA PHE 45 - QG LYS+ 81 9.69 +/- 0.30 0.085% * 0.1153% (0.15 0.02 0.02) = 0.000% HA THR 23 - HG2 LYS+ 33 15.20 +/- 1.03 0.006% * 0.2733% (0.37 0.02 0.02) = 0.000% HB THR 23 - HG2 LYS+ 33 14.09 +/- 1.45 0.011% * 0.0892% (0.12 0.02 0.02) = 0.000% HA PHE 45 - HG2 LYS+ 106 12.65 +/- 1.25 0.025% * 0.0254% (0.03 0.02 0.02) = 0.000% HA LEU 80 - HG2 LYS+ 33 17.69 +/- 0.70 0.002% * 0.1342% (0.18 0.02 0.02) = 0.000% HA PHE 45 - HG2 LYS+ 33 16.42 +/- 0.56 0.004% * 0.0552% (0.07 0.02 0.02) = 0.000% HA ASP- 78 - HG2 LYS+ 106 20.81 +/- 1.26 0.001% * 0.1611% (0.22 0.02 0.02) = 0.000% HA ASP- 78 - HG2 LYS+ 33 23.28 +/- 0.49 0.000% * 0.3506% (0.47 0.02 0.02) = 0.000% HA LEU 80 - HG2 LYS+ 106 19.38 +/- 1.51 0.002% * 0.0617% (0.08 0.02 0.02) = 0.000% HA THR 23 - HG2 LYS+ 106 22.17 +/- 1.39 0.001% * 0.1256% (0.17 0.02 0.02) = 0.000% HB THR 23 - HG2 LYS+ 106 23.24 +/- 1.44 0.001% * 0.0410% (0.05 0.02 0.02) = 0.000% Distance limit 3.81 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 2.56 +/- 0.44 100.000% * 97.4838% (0.41 3.69 34.86) = 100.000% kept HN GLY 16 - HB3 SER 82 23.94 +/- 1.20 0.000% * 1.2581% (0.98 0.02 0.02) = 0.000% HN SER 117 - HB3 SER 82 28.53 +/- 0.57 0.000% * 1.2581% (0.98 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 2927 (6.62, 3.99, 61.93 ppm): 12 chemical-shift based assignments, quality = 0.317, support = 3.87, residual support = 17.2: HN VAL 83 - HB2 SER 82 3.28 +/- 0.29 56.059% * 33.0714% (0.24 4.10 20.94) = 49.090% kept O HN TRP 49 - HA SER 48 3.54 +/- 0.06 34.819% * 51.7457% (0.40 3.81 14.54) = 47.709% kept HN CYS 50 - HA SER 48 4.58 +/- 0.47 9.052% * 13.3545% (0.36 1.09 0.02) = 3.201% kept HE22 GLN 30 - HA VAL 70 11.59 +/- 1.60 0.041% * 0.0766% (0.11 0.02 0.02) = 0.000% HE22 GLN 30 - HB2 SER 82 13.97 +/- 1.82 0.012% * 0.2207% (0.32 0.02 0.02) = 0.000% HN TRP 49 - HB2 SER 82 17.00 +/- 0.60 0.003% * 0.4946% (0.72 0.02 0.02) = 0.000% HN VAL 83 - HA SER 48 14.35 +/- 0.58 0.008% * 0.0886% (0.13 0.02 0.02) = 0.000% HN CYS 50 - HB2 SER 82 19.06 +/- 1.02 0.002% * 0.4445% (0.65 0.02 0.02) = 0.000% HE22 GLN 30 - HA SER 48 17.68 +/- 1.78 0.003% * 0.1212% (0.18 0.02 0.02) = 0.000% HN CYS 50 - HA VAL 70 25.33 +/- 0.94 0.000% * 0.1543% (0.23 0.02 0.02) = 0.000% HN VAL 83 - HA VAL 70 21.32 +/- 0.37 0.001% * 0.0560% (0.08 0.02 0.02) = 0.000% HN TRP 49 - HA VAL 70 26.09 +/- 0.32 0.000% * 0.1717% (0.25 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 2928 (8.66, 3.99, 61.93 ppm): 9 chemical-shift based assignments, quality = 0.389, support = 4.31, residual support = 34.9: O HN SER 82 - HB2 SER 82 2.75 +/- 0.65 99.368% * 95.5888% (0.39 4.31 34.86) = 99.998% kept HN GLY 16 - HA VAL 70 8.53 +/- 1.60 0.614% * 0.3674% (0.32 0.02 0.02) = 0.002% HN SER 82 - HA SER 48 14.06 +/- 0.66 0.012% * 0.2437% (0.21 0.02 0.02) = 0.000% HN SER 117 - HA VAL 70 17.50 +/- 0.77 0.003% * 0.3674% (0.32 0.02 0.02) = 0.000% HN GLY 16 - HB2 SER 82 24.70 +/- 1.42 0.000% * 1.0582% (0.93 0.02 0.02) = 0.000% HN GLY 16 - HA SER 48 22.56 +/- 0.89 0.001% * 0.5810% (0.51 0.02 0.02) = 0.000% HN SER 117 - HA SER 48 23.64 +/- 0.92 0.000% * 0.5810% (0.51 0.02 0.02) = 0.000% HN SER 117 - HB2 SER 82 29.13 +/- 0.79 0.000% * 1.0582% (0.93 0.02 0.02) = 0.000% HN SER 82 - HA VAL 70 23.76 +/- 0.31 0.000% * 0.1541% (0.14 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 2929 (7.56, 1.66, 32.03 ppm): 4 chemical-shift based assignments, quality = 0.437, support = 5.32, residual support = 42.7: HN ALA 84 - HB VAL 83 3.12 +/- 0.27 99.990% * 98.8099% (0.44 5.32 42.68) = 100.000% kept HE21 GLN 32 - HB VAL 83 17.14 +/- 1.17 0.005% * 0.6848% (0.80 0.02 0.02) = 0.000% HN LYS+ 111 - HB VAL 83 18.71 +/- 0.80 0.003% * 0.3717% (0.44 0.02 0.02) = 0.000% HN ILE 56 - HB VAL 83 18.33 +/- 0.86 0.003% * 0.1337% (0.16 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 1 structures by 0.08 A, kept. Peak 2930 (6.60, 1.66, 32.03 ppm): 3 chemical-shift based assignments, quality = 0.651, support = 4.81, residual support = 87.4: O HN VAL 83 - HB VAL 83 2.29 +/- 0.33 99.996% * 99.2742% (0.65 4.81 87.41) = 100.000% kept HN CYS 50 - HB VAL 83 15.56 +/- 1.31 0.001% * 0.5679% (0.90 0.02 0.02) = 0.000% HN TRP 49 - HB VAL 83 14.08 +/- 0.75 0.002% * 0.1579% (0.25 0.02 0.02) = 0.000% Distance limit 3.10 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 = 0.942, support = 0.0199, residual support = 0.0199: HZ2 TRP 87 - HA ALA 84 7.54 +/- 0.37 80.380% * 31.7530% (0.96 0.02 0.02) = 83.565% kept HD21 ASN 28 - HA ALA 84 10.32 +/- 0.37 12.877% * 30.7120% (0.93 0.02 0.02) = 12.949% kept QE PHE 60 - HA ALA 84 12.09 +/- 1.42 5.835% * 16.7431% (0.51 0.02 0.02) = 3.199% kept HN ILE 56 - HA ALA 84 16.87 +/- 0.72 0.671% * 8.8482% (0.27 0.02 0.02) = 0.194% HN LEU 63 - HA ALA 84 19.94 +/- 0.44 0.237% * 11.9438% (0.36 0.02 0.02) = 0.093% Distance limit 3.40 A violated in 20 structures by 3.87 A, eliminated. Peak unassigned. Peak 2932 (6.69, 3.68, 55.33 ppm): 3 chemical-shift based assignments, quality = 0.806, support = 0.619, residual support = 0.619: QE PHE 45 - HA ALA 84 3.99 +/- 0.50 99.960% * 94.9476% (0.81 0.62 0.62) = 99.999% kept QD PHE 72 - HA ALA 84 15.79 +/- 0.70 0.032% * 3.5431% (0.93 0.02 0.02) = 0.001% HZ PHE 72 - HA ALA 84 20.26 +/- 1.29 0.007% * 1.5093% (0.40 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 3 structures by 0.23 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 2933 (1.74, 3.68, 55.33 ppm): 3 chemical-shift based assignments, quality = 0.913, support = 1.31, residual support = 12.6: HB ILE 89 - HA ALA 84 2.01 +/- 0.07 99.999% * 98.3940% (0.91 1.31 12.64) = 100.000% kept QG1 ILE 56 - HA ALA 84 13.62 +/- 0.66 0.001% * 0.7097% (0.43 0.02 0.02) = 0.000% HB3 LYS+ 99 - HA ALA 84 21.24 +/- 0.60 0.000% * 0.8963% (0.55 0.02 0.02) = 0.000% Distance limit 3.72 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 = 0.727, support = 3.34, residual support = 34.2: QG2 VAL 83 - HA ALA 84 3.36 +/- 0.28 72.696% * 48.6534% (0.66 3.56 42.68) = 71.706% kept QD1 ILE 89 - HA ALA 84 4.00 +/- 0.30 27.233% * 51.2472% (0.89 2.79 12.64) = 28.294% kept QD2 LEU 31 - HA ALA 84 10.83 +/- 0.43 0.072% * 0.0993% (0.24 0.02 0.02) = 0.000% Distance limit 3.65 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 = 2.73, residual support = 12.6: HG13 ILE 89 - HA ALA 84 2.58 +/- 0.35 100.000% *100.0000% (0.55 2.73 12.64) = 100.000% kept Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 2936 (0.10, 1.35, 18.25 ppm): 3 chemical-shift based assignments, quality = 0.744, support = 3.56, residual support = 32.0: QG2 VAL 83 - QB ALA 84 3.93 +/- 0.39 70.894% * 42.2417% (0.66 1.00 3.56 42.68) = 64.594% kept QD1 ILE 89 - QB ALA 84 4.62 +/- 0.13 28.847% * 56.8963% (0.89 1.00 3.57 12.64) = 35.402% kept T QD2 LEU 31 - QB ALA 84 10.18 +/- 0.41 0.259% * 0.8620% (0.24 10.00 0.02 0.02) = 0.005% Distance limit 3.73 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 = 3.73, residual support = 12.6: HG13 ILE 89 - QB ALA 84 3.94 +/- 0.22 100.000% *100.0000% (0.55 3.73 12.64) = 100.000% kept Distance limit 3.65 A violated in 0 structures by 0.30 A, kept. Peak 2938 (6.86, 1.35, 18.25 ppm): 3 chemical-shift based assignments, quality = 0.865, support = 0.02, residual support = 0.619: QD PHE 45 - QB ALA 84 4.27 +/- 0.41 99.979% * 73.1356% (0.87 0.02 0.62) = 99.996% kept HD2 HIS 122 - QB ALA 84 18.62 +/- 0.59 0.016% * 14.2817% (0.17 0.02 0.02) = 0.003% HE22 GLN 116 - QB ALA 84 22.82 +/- 0.85 0.005% * 12.5826% (0.15 0.02 0.02) = 0.001% Distance limit 3.86 A violated in 8 structures by 0.44 A, eliminated. Peak unassigned. Peak 2939 (6.64, 1.35, 18.25 ppm): 3 chemical-shift based assignments, quality = 0.658, support = 0.0199, residual support = 0.0199: HN TRP 49 - QB ALA 84 9.26 +/- 0.47 84.863% * 28.9138% (0.59 0.02 0.02) = 78.092% kept HE22 GLN 30 - QB ALA 84 12.83 +/- 1.42 14.754% * 46.0056% (0.93 0.02 0.02) = 21.603% kept HD22 ASN 69 - QB ALA 84 22.91 +/- 0.66 0.383% * 25.0806% (0.51 0.02 0.02) = 0.306% Distance limit 4.07 A violated in 20 structures by 4.93 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 2.16 +/- 0.03 99.988% * 98.6335% (0.99 3.15 18.05) = 100.000% kept HN SER 85 - QB SER 48 12.71 +/- 0.63 0.003% * 0.1526% (0.24 0.02 0.02) = 0.000% HN THR 94 - QB SER 85 12.94 +/- 0.36 0.002% * 0.1406% (0.22 0.02 0.02) = 0.000% HN GLN 32 - QB SER 85 16.55 +/- 0.35 0.001% * 0.5479% (0.87 0.02 0.02) = 0.000% HN THR 94 - QB SER 48 11.28 +/- 0.38 0.005% * 0.0343% (0.05 0.02 0.02) = 0.000% HN THR 94 - QB SER 117 14.06 +/- 0.62 0.001% * 0.0217% (0.03 0.02 0.02) = 0.000% HN ALA 34 - QB SER 85 19.27 +/- 0.28 0.000% * 0.1106% (0.18 0.02 0.02) = 0.000% HN GLN 32 - QB SER 48 21.85 +/- 0.57 0.000% * 0.1336% (0.21 0.02 0.02) = 0.000% HN SER 85 - QB SER 117 23.70 +/- 0.81 0.000% * 0.0966% (0.15 0.02 0.02) = 0.000% HN GLN 32 - QB SER 117 23.51 +/- 0.51 0.000% * 0.0845% (0.13 0.02 0.02) = 0.000% HN ALA 34 - QB SER 48 22.93 +/- 0.63 0.000% * 0.0270% (0.04 0.02 0.02) = 0.000% HN ALA 34 - QB SER 117 21.30 +/- 0.45 0.000% * 0.0171% (0.03 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 2941 (8.30, 3.96, 63.04 ppm): 18 chemical-shift based assignments, quality = 0.867, support = 3.33, residual support = 13.3: HN ASP- 86 - QB SER 85 2.96 +/- 0.06 99.889% * 97.6197% (0.87 3.33 13.31) = 100.000% kept HN GLU- 29 - QB SER 85 14.40 +/- 0.39 0.008% * 0.6619% (0.98 0.02 0.02) = 0.000% HN GLN 30 - QB SER 85 15.40 +/- 0.36 0.005% * 0.5407% (0.80 0.02 0.02) = 0.000% HE1 HIS 122 - QB SER 117 10.04 +/- 0.82 0.079% * 0.0141% (0.02 0.02 0.02) = 0.000% HN ASP- 86 - QB SER 48 14.50 +/- 0.52 0.008% * 0.1428% (0.21 0.02 0.02) = 0.000% HN GLU- 29 - QB SER 48 19.39 +/- 0.64 0.001% * 0.1614% (0.24 0.02 0.02) = 0.000% HN GLN 30 - QB SER 48 19.00 +/- 0.68 0.001% * 0.1318% (0.20 0.02 0.02) = 0.000% HN VAL 18 - QB SER 48 16.48 +/- 1.04 0.004% * 0.0223% (0.03 0.02 0.02) = 0.000% HN VAL 18 - QB SER 85 21.78 +/- 0.74 0.001% * 0.0914% (0.14 0.02 0.02) = 0.000% HN ASP- 86 - QB SER 117 22.92 +/- 0.80 0.000% * 0.0904% (0.13 0.02 0.02) = 0.000% HE1 HIS 122 - QB SER 85 23.77 +/- 2.10 0.000% * 0.0914% (0.14 0.02 0.02) = 0.000% HN GLN 30 - QB SER 117 23.84 +/- 0.47 0.000% * 0.0834% (0.12 0.02 0.02) = 0.000% HN GLU- 14 - QB SER 85 27.51 +/- 1.83 0.000% * 0.1503% (0.22 0.02 0.02) = 0.000% HN GLU- 29 - QB SER 117 25.63 +/- 0.46 0.000% * 0.1021% (0.15 0.02 0.02) = 0.000% HN VAL 18 - QB SER 117 18.75 +/- 0.76 0.002% * 0.0141% (0.02 0.02 0.02) = 0.000% HN GLU- 14 - QB SER 48 24.17 +/- 1.65 0.000% * 0.0367% (0.05 0.02 0.02) = 0.000% HE1 HIS 122 - QB SER 48 22.54 +/- 1.38 0.001% * 0.0223% (0.03 0.02 0.02) = 0.000% HN GLU- 14 - QB SER 117 26.10 +/- 0.91 0.000% * 0.0232% (0.03 0.02 0.02) = 0.000% Distance limit 3.33 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 = 3.17, residual support = 16.9: O HN SER 117 - QB SER 117 2.21 +/- 0.18 99.999% * 91.6242% (0.12 3.17 16.88) = 100.000% kept HN SER 117 - QB SER 85 24.96 +/- 0.56 0.000% * 3.7520% (0.80 0.02 0.02) = 0.000% HN GLY 16 - QB SER 85 24.84 +/- 1.03 0.000% * 2.6528% (0.57 0.02 0.02) = 0.000% HN SER 117 - QB SER 48 22.79 +/- 0.60 0.000% * 0.9149% (0.20 0.02 0.02) = 0.000% HN GLY 16 - QB SER 117 20.16 +/- 0.81 0.000% * 0.4093% (0.09 0.02 0.02) = 0.000% HN GLY 16 - QB SER 48 21.78 +/- 0.85 0.000% * 0.6469% (0.14 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 2943 (8.05, 4.28, 61.37 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 3.65, residual support = 18.1: O HN SER 85 - HA SER 85 2.79 +/- 0.04 99.988% * 99.3061% (0.99 3.65 18.05) = 100.000% kept HN THR 94 - HA SER 85 12.90 +/- 0.44 0.010% * 0.1221% (0.22 0.02 0.02) = 0.000% HN GLN 32 - HA SER 85 19.28 +/- 0.28 0.001% * 0.4757% (0.87 0.02 0.02) = 0.000% HN ALA 34 - HA SER 85 21.89 +/- 0.21 0.000% * 0.0960% (0.18 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 2944 (8.31, 2.44, 40.49 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 3.56, residual support = 41.0: O HN ASP- 86 - HB3 ASP- 86 2.90 +/- 0.59 99.951% * 98.1294% (0.95 3.56 40.96) = 100.000% kept HN GLN 30 - HB3 ASP- 86 13.28 +/- 0.43 0.018% * 0.5716% (0.98 0.02 0.02) = 0.000% HN GLU- 29 - HB3 ASP- 86 12.51 +/- 0.59 0.024% * 0.3302% (0.57 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 ASP- 86 16.84 +/- 0.94 0.005% * 0.2614% (0.45 0.02 0.02) = 0.000% HE1 HIS 122 - HB3 ASP- 86 22.21 +/- 2.63 0.001% * 0.3068% (0.53 0.02 0.02) = 0.000% HN GLU- 14 - HB3 ASP- 86 27.42 +/- 2.06 0.000% * 0.4006% (0.69 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 2945 (8.32, 2.94, 40.49 ppm): 6 chemical-shift based assignments, quality = 0.487, support = 4.87, residual support = 41.0: O HN ASP- 86 - HB2 ASP- 86 2.40 +/- 0.30 99.988% * 97.0471% (0.49 4.87 40.96) = 100.000% kept HN GLN 30 - HB2 ASP- 86 13.24 +/- 0.41 0.004% * 0.4633% (0.57 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 ASP- 86 16.90 +/- 0.43 0.001% * 0.7554% (0.92 0.02 0.02) = 0.000% HN GLU- 29 - HB2 ASP- 86 12.62 +/- 0.46 0.006% * 0.1263% (0.15 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 ASP- 86 21.71 +/- 2.52 0.000% * 0.7897% (0.97 0.02 0.02) = 0.000% HN GLU- 14 - HB2 ASP- 86 27.05 +/- 2.01 0.000% * 0.8183% (1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 2946 (7.73, 2.94, 40.49 ppm): 6 chemical-shift based assignments, quality = 0.395, support = 3.58, residual support = 22.3: HD1 TRP 87 - HB2 ASP- 86 3.28 +/- 0.18 94.137% * 38.7552% (0.38 3.60 22.32) = 91.469% kept HE3 TRP 87 - HB2 ASP- 86 5.34 +/- 0.49 5.727% * 59.3985% (0.61 3.41 22.32) = 8.529% kept HN ALA 91 - HB2 ASP- 86 11.11 +/- 0.66 0.068% * 0.5426% (0.95 0.02 0.02) = 0.001% HN TRP 27 - HB2 ASP- 86 11.23 +/- 0.53 0.065% * 0.5535% (0.97 0.02 0.02) = 0.001% HN ALA 61 - HB2 ASP- 86 20.80 +/- 0.55 0.002% * 0.5144% (0.90 0.02 0.02) = 0.000% HN THR 39 - HB2 ASP- 86 20.63 +/- 0.30 0.002% * 0.2358% (0.41 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.05 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 2.60 +/- 0.37 99.455% * 98.2344% (0.22 10.00 2.25 10.73) = 99.999% kept HB3 SER 82 - HB2 ASP- 86 6.45 +/- 0.60 0.539% * 0.1814% (0.41 1.00 0.02 0.02) = 0.001% HA GLN 30 - HB2 ASP- 86 15.58 +/- 0.37 0.003% * 0.4258% (0.97 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HB2 ASP- 86 18.21 +/- 0.80 0.001% * 0.3957% (0.90 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HB2 ASP- 86 20.00 +/- 1.09 0.001% * 0.4073% (0.92 1.00 0.02 0.02) = 0.000% HA GLU- 100 - HB2 ASP- 86 18.98 +/- 0.63 0.001% * 0.0873% (0.20 1.00 0.02 0.02) = 0.000% HB THR 39 - HB2 ASP- 86 19.77 +/- 0.32 0.001% * 0.0681% (0.15 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HB2 ASP- 86 22.74 +/- 0.90 0.000% * 0.1227% (0.28 1.00 0.02 0.02) = 0.000% QB SER 13 - HB2 ASP- 86 26.29 +/- 1.76 0.000% * 0.0773% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 2948 (8.32, 4.30, 57.50 ppm): 6 chemical-shift based assignments, quality = 0.487, support = 4.05, residual support = 41.0: O HN ASP- 86 - HA ASP- 86 2.73 +/- 0.02 99.991% * 96.4709% (0.49 4.05 40.96) = 100.000% kept HN GLN 30 - HA ASP- 86 15.49 +/- 0.41 0.003% * 0.5537% (0.57 0.02 0.02) = 0.000% HN LYS+ 99 - HA ASP- 86 18.64 +/- 0.37 0.001% * 0.9028% (0.92 0.02 0.02) = 0.000% HN GLU- 29 - HA ASP- 86 14.50 +/- 0.47 0.005% * 0.1509% (0.15 0.02 0.02) = 0.000% HE1 HIS 122 - HA ASP- 86 24.27 +/- 2.68 0.000% * 0.9438% (0.97 0.02 0.02) = 0.000% HN GLU- 14 - HA ASP- 86 29.79 +/- 2.07 0.000% * 0.9780% (1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 2949 (7.72, 4.34, 57.63 ppm): 5 chemical-shift based assignments, quality = 0.991, support = 3.31, residual support = 69.3: HE3 TRP 87 - HA TRP 87 3.34 +/- 0.10 99.854% * 98.4746% (0.99 3.31 69.26) = 99.999% kept HN ALA 91 - HA TRP 87 10.26 +/- 0.83 0.134% * 0.5211% (0.87 0.02 0.02) = 0.001% HN TRP 27 - HA TRP 87 15.58 +/- 0.58 0.010% * 0.3161% (0.53 0.02 6.21) = 0.000% HN ALA 61 - HA TRP 87 21.57 +/- 0.60 0.001% * 0.5545% (0.92 0.02 0.02) = 0.000% HN GLN 17 - HA TRP 87 24.95 +/- 0.93 0.001% * 0.1337% (0.22 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 1 structures by 0.35 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 2.44 +/- 0.03 99.968% * 98.3315% (0.99 3.02 69.26) = 100.000% kept HN ALA 91 - HB2 TRP 87 9.85 +/- 0.96 0.030% * 0.5700% (0.87 0.02 0.02) = 0.000% HN TRP 27 - HB2 TRP 87 15.23 +/- 0.67 0.002% * 0.3457% (0.53 0.02 6.21) = 0.000% HN ALA 61 - HB2 TRP 87 19.56 +/- 0.64 0.000% * 0.6066% (0.92 0.02 0.02) = 0.000% HN GLN 17 - HB2 TRP 87 23.22 +/- 0.96 0.000% * 0.1463% (0.22 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 2951 (7.72, 2.50, 28.05 ppm): 5 chemical-shift based assignments, quality = 0.989, support = 0.02, residual support = 68.2: O HE3 TRP 87 - HB3 TRP 87 4.00 +/- 0.03 98.160% * 28.0743% (0.99 0.02 69.26) = 98.401% kept HN ALA 91 - HB3 TRP 87 8.22 +/- 0.93 1.788% * 24.5699% (0.87 0.02 0.02) = 1.568% kept HN TRP 27 - HB3 TRP 87 14.78 +/- 0.66 0.041% * 14.9024% (0.53 0.02 6.21) = 0.022% HN ALA 61 - HB3 TRP 87 18.82 +/- 0.58 0.009% * 26.1473% (0.92 0.02 0.02) = 0.009% HN GLN 17 - HB3 TRP 87 22.80 +/- 0.83 0.003% * 6.3061% (0.22 0.02 0.02) = 0.001% Distance limit 3.15 A violated in 20 structures by 0.84 A, eliminated. Peak unassigned. Peak 2952 (0.08, 3.41, 28.05 ppm): 3 chemical-shift based assignments, quality = 0.899, support = 1.87, residual support = 15.3: QD1 ILE 89 - HB2 TRP 87 3.03 +/- 0.14 97.608% * 55.7440% (0.90 1.88 15.34) = 98.157% kept QG2 VAL 83 - HB2 TRP 87 5.81 +/- 0.35 2.333% * 43.7761% (1.00 1.32 11.52) = 1.843% kept QD2 LEU 31 - HB2 TRP 87 10.62 +/- 0.43 0.058% * 0.4799% (0.73 0.02 2.04) = 0.001% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 2953 (0.11, 2.50, 28.05 ppm): 4 chemical-shift based assignments, quality = 0.448, support = 3.42, residual support = 15.3: T QD1 ILE 89 - HB3 TRP 87 1.93 +/- 0.12 99.541% * 99.8495% (0.45 10.00 3.42 15.34) = 100.000% kept QG2 VAL 83 - HB3 TRP 87 5.05 +/- 0.44 0.432% * 0.0496% (0.22 1.00 0.02 11.52) = 0.000% QG2 VAL 75 - HB3 TRP 87 7.78 +/- 0.37 0.026% * 0.0619% (0.28 1.00 0.02 0.02) = 0.000% QG2 VAL 42 - HB3 TRP 87 12.54 +/- 0.49 0.001% * 0.0390% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 2954 (1.25, 2.50, 28.05 ppm): 11 chemical-shift based assignments, quality = 0.223, support = 0.75, residual support = 15.3: HG12 ILE 89 - HB3 TRP 87 2.06 +/- 0.23 99.919% * 54.8868% (0.22 0.75 15.34) = 99.992% kept QB ALA 91 - HB3 TRP 87 8.64 +/- 1.49 0.072% * 5.7027% (0.87 0.02 0.02) = 0.008% HG2 LYS+ 74 - HB3 TRP 87 13.31 +/- 0.71 0.002% * 5.8960% (0.90 0.02 0.02) = 0.000% QG2 ILE 56 - HB3 TRP 87 11.85 +/- 0.92 0.003% * 2.7027% (0.41 0.02 0.02) = 0.000% HG LEU 71 - HB3 TRP 87 18.01 +/- 1.12 0.000% * 5.7027% (0.87 0.02 0.02) = 0.000% QB ALA 34 - HB3 TRP 87 14.39 +/- 0.39 0.001% * 1.6393% (0.25 0.02 0.02) = 0.000% QG2 THR 39 - HB3 TRP 87 17.92 +/- 0.50 0.000% * 5.7027% (0.87 0.02 0.02) = 0.000% HG13 ILE 19 - HB3 TRP 87 20.05 +/- 0.40 0.000% * 6.5596% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HB3 TRP 87 20.34 +/- 0.44 0.000% * 6.0688% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB3 TRP 87 16.16 +/- 0.89 0.001% * 1.1513% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 38 - HB3 TRP 87 24.72 +/- 0.95 0.000% * 3.9875% (0.61 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 2955 (7.84, 3.98, 52.68 ppm): 5 chemical-shift based assignments, quality = 0.375, support = 1.63, residual support = 11.0: O HN ALA 88 - HA ALA 88 2.22 +/- 0.01 99.999% * 91.1240% (0.38 1.63 10.97) = 100.000% kept HN LEU 31 - HA ALA 88 18.59 +/- 0.36 0.000% * 2.5803% (0.87 0.02 0.02) = 0.000% HN PHE 55 - HA ALA 88 20.76 +/- 0.71 0.000% * 2.5803% (0.87 0.02 0.02) = 0.000% HN ARG+ 54 - HA ALA 88 19.79 +/- 0.61 0.000% * 1.3336% (0.45 0.02 0.02) = 0.000% HN ASP- 62 - HA ALA 88 24.65 +/- 0.40 0.000% * 2.3819% (0.80 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 2956 (7.84, 1.31, 16.77 ppm): 5 chemical-shift based assignments, quality = 0.375, support = 1.85, residual support = 11.0: O HN ALA 88 - QB ALA 88 2.83 +/- 0.07 99.993% * 92.0843% (0.38 1.85 10.97) = 100.000% kept HN LEU 31 - QB ALA 88 16.48 +/- 0.33 0.003% * 2.3011% (0.87 0.02 0.02) = 0.000% HN PHE 55 - QB ALA 88 17.52 +/- 0.71 0.002% * 2.3011% (0.87 0.02 0.02) = 0.000% HN ARG+ 54 - QB ALA 88 16.93 +/- 0.57 0.002% * 1.1893% (0.45 0.02 0.02) = 0.000% HN ASP- 62 - QB ALA 88 20.92 +/- 0.47 0.001% * 2.1242% (0.80 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 2957 (0.10, 3.87, 59.74 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 5.98, residual support = 214.4: QD1 ILE 89 - HA ILE 89 2.61 +/- 0.41 99.486% * 99.6619% (0.92 5.98 214.40) = 99.999% kept QG2 VAL 83 - HA ILE 89 6.68 +/- 0.62 0.506% * 0.2481% (0.69 0.02 0.02) = 0.001% QD2 LEU 31 - HA ILE 89 13.26 +/- 0.48 0.008% * 0.0901% (0.25 0.02 0.02) = 0.000% Distance limit 3.06 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 = 6.43, residual support = 40.3: O HN GLN 90 - HA ILE 89 2.76 +/- 0.51 99.839% * 99.4931% (0.99 6.43 40.31) = 100.000% kept HN GLY 109 - HA ILE 89 9.17 +/- 0.44 0.116% * 0.0868% (0.28 0.02 0.02) = 0.000% HN SER 82 - HA ILE 89 10.75 +/- 0.18 0.042% * 0.1400% (0.45 0.02 0.02) = 0.000% HN ILE 103 - HA ILE 89 17.65 +/- 0.82 0.003% * 0.2801% (0.90 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 1 structures by 0.20 A, kept. Peak 2959 (7.92, 3.87, 59.74 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 5.96, residual support = 214.4: O HN ILE 89 - HA ILE 89 2.80 +/- 0.17 99.995% * 98.8682% (0.76 5.96 214.40) = 100.000% kept HN CYS 21 - HA ILE 89 15.52 +/- 0.55 0.004% * 0.3894% (0.90 0.02 0.02) = 0.000% HN ILE 119 - HA ILE 89 20.12 +/- 0.56 0.001% * 0.4107% (0.95 0.02 0.02) = 0.000% HN SER 37 - HA ILE 89 25.80 +/- 0.71 0.000% * 0.2458% (0.57 0.02 0.02) = 0.000% HN LYS+ 33 - HA ILE 89 21.79 +/- 0.59 0.000% * 0.0859% (0.20 0.02 0.02) = 0.000% Distance limit 3.62 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 = 0.928, support = 2.44, residual support = 8.1: HN ALA 91 - HA ILE 89 4.01 +/- 0.61 83.159% * 83.4308% (0.95 2.49 7.87) = 96.818% kept HD1 TRP 87 - HA ILE 89 5.40 +/- 0.21 15.658% * 14.5283% (0.38 1.09 15.34) = 3.174% kept HE3 TRP 87 - HA ILE 89 8.31 +/- 0.35 1.154% * 0.4299% (0.61 0.02 15.34) = 0.007% HN TRP 27 - HA ILE 89 16.76 +/- 0.63 0.018% * 0.6840% (0.97 0.02 0.02) = 0.000% HN ALA 61 - HA ILE 89 18.71 +/- 0.59 0.010% * 0.6357% (0.90 0.02 0.02) = 0.000% HN THR 39 - HA ILE 89 25.10 +/- 0.75 0.002% * 0.2914% (0.41 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 3 structures by 0.31 A, kept. Peak 2961 (0.10, 1.74, 34.76 ppm): 6 chemical-shift based assignments, quality = 0.739, support = 5.31, residual support = 214.4: O T QD1 ILE 89 - HB ILE 89 3.09 +/- 0.13 82.324% * 99.6065% (0.74 10.00 5.31 214.40) = 99.984% kept QG2 VAL 83 - HB ILE 89 4.49 +/- 0.41 10.419% * 0.0741% (0.55 1.00 0.02 0.02) = 0.009% T QD1 ILE 89 - HB VAL 43 6.49 +/- 0.67 1.206% * 0.2175% (0.16 10.00 0.02 0.02) = 0.003% T QD2 LEU 31 - HB VAL 43 5.26 +/- 0.37 3.866% * 0.0588% (0.04 10.00 0.02 0.02) = 0.003% QG2 VAL 83 - HB VAL 43 5.77 +/- 0.43 2.153% * 0.0162% (0.12 1.00 0.02 0.02) = 0.000% QD2 LEU 31 - HB ILE 89 11.56 +/- 0.40 0.031% * 0.0269% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.15 A, kept. Peak 2962 (-0.07, 1.74, 34.76 ppm): 2 chemical-shift based assignments, quality = 0.785, support = 4.97, residual support = 214.4: O T HG13 ILE 89 - HB ILE 89 2.31 +/- 0.10 99.946% * 99.7821% (0.78 10.00 4.97 214.40) = 100.000% kept T HG13 ILE 89 - HB VAL 43 8.18 +/- 0.44 0.054% * 0.2179% (0.17 10.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 2963 (7.92, 1.74, 34.76 ppm): 10 chemical-shift based assignments, quality = 0.612, support = 5.53, residual support = 214.4: O HN ILE 89 - HB ILE 89 2.72 +/- 0.21 99.893% * 98.4427% (0.61 5.53 214.40) = 100.000% kept HN CYS 21 - HB ILE 89 12.95 +/- 0.37 0.010% * 0.4178% (0.72 0.02 0.02) = 0.000% HN CYS 21 - HB VAL 43 10.40 +/- 0.34 0.036% * 0.0912% (0.16 0.02 0.02) = 0.000% HN ILE 89 - HB VAL 43 10.61 +/- 0.48 0.038% * 0.0777% (0.13 0.02 0.02) = 0.000% HN ILE 119 - HB VAL 43 14.33 +/- 0.34 0.005% * 0.0962% (0.17 0.02 0.02) = 0.000% HN ILE 119 - HB ILE 89 20.29 +/- 0.63 0.001% * 0.4406% (0.76 0.02 0.02) = 0.000% HN LYS+ 33 - HB VAL 43 12.27 +/- 0.42 0.013% * 0.0201% (0.03 0.02 0.02) = 0.000% HN SER 37 - HB VAL 43 15.32 +/- 0.37 0.003% * 0.0576% (0.10 0.02 0.02) = 0.000% HN LYS+ 33 - HB ILE 89 19.67 +/- 0.38 0.001% * 0.0922% (0.16 0.02 0.02) = 0.000% HN SER 37 - HB ILE 89 24.02 +/- 0.31 0.000% * 0.2637% (0.45 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.01 A, kept. Peak 2964 (5.61, 0.63, 17.89 ppm): 1 chemical-shift based assignment, quality = 0.411, support = 0.02, residual support = 0.02: HA LYS+ 106 - QG2 ILE 89 9.77 +/- 0.38 100.000% *100.0000% (0.41 0.02 0.02) = 100.000% kept Distance limit 3.42 A violated in 20 structures by 6.35 A, eliminated. Peak unassigned. Peak 2965 (7.75, 0.63, 17.89 ppm): 5 chemical-shift based assignments, quality = 0.945, support = 0.02, residual support = 15.3: HD1 TRP 87 - QG2 ILE 89 4.31 +/- 0.07 99.789% * 23.9067% (0.95 0.02 15.34) = 99.895% kept HN TRP 27 - QG2 ILE 89 12.75 +/- 0.61 0.158% * 8.6206% (0.34 0.02 0.02) = 0.057% HN LYS+ 102 - QG2 ILE 89 16.83 +/- 0.63 0.029% * 20.2366% (0.80 0.02 0.02) = 0.025% HN GLU- 36 - QG2 ILE 89 19.42 +/- 0.32 0.012% * 23.9067% (0.95 0.02 0.02) = 0.012% HN THR 39 - QG2 ILE 89 19.62 +/- 0.28 0.011% * 23.3294% (0.92 0.02 0.02) = 0.011% Distance limit 3.47 A violated in 20 structures by 0.85 A, eliminated. Peak unassigned. Peak 2966 (8.63, 0.63, 17.89 ppm): 5 chemical-shift based assignments, quality = 0.607, support = 7.28, residual support = 40.3: HN GLN 90 - QG2 ILE 89 2.74 +/- 0.86 99.730% * 99.1925% (0.61 7.28 40.31) = 99.999% kept HN SER 82 - QG2 ILE 89 8.64 +/- 0.26 0.245% * 0.4147% (0.92 0.02 0.02) = 0.001% HN ILE 103 - QG2 ILE 89 14.47 +/- 0.49 0.015% * 0.1847% (0.41 0.02 0.02) = 0.000% HN SER 117 - QG2 ILE 89 15.93 +/- 0.49 0.008% * 0.0693% (0.15 0.02 0.02) = 0.000% HN GLY 16 - QG2 ILE 89 19.07 +/- 0.81 0.002% * 0.1387% (0.31 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.08 A, kept. Peak 2967 (3.06, 0.63, 17.89 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 0.75, residual support = 3.46: T HB2 PHE 45 - QG2 ILE 89 3.21 +/- 0.36 99.820% * 99.5807% (0.97 10.00 0.75 3.46) = 100.000% kept HB2 CYS 21 - QG2 ILE 89 10.26 +/- 0.74 0.121% * 0.1448% (0.53 1.00 0.02 0.02) = 0.000% QE LYS+ 111 - QG2 ILE 89 11.63 +/- 0.64 0.060% * 0.2745% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 2968 (2.29, 0.63, 17.89 ppm): 11 chemical-shift based assignments, quality = 0.234, support = 4.75, residual support = 34.7: QG GLN 90 - QG2 ILE 89 4.45 +/- 0.72 54.209% * 76.9320% (0.15 5.49 40.31) = 85.978% kept HG2 MET 92 - QG2 ILE 89 5.09 +/- 1.44 43.438% * 15.6246% (0.73 0.24 0.02) = 13.993% kept HB2 ASP- 44 - QG2 ILE 89 8.48 +/- 0.35 0.772% * 0.5050% (0.28 0.02 0.02) = 0.008% HG2 PRO 52 - QG2 ILE 89 8.34 +/- 0.79 0.959% * 0.4044% (0.22 0.02 0.02) = 0.008% HB2 GLU- 79 - QG2 ILE 89 9.72 +/- 0.58 0.365% * 1.0284% (0.57 0.02 0.02) = 0.008% QG GLU- 114 - QG2 ILE 89 10.77 +/- 0.69 0.186% * 1.1751% (0.65 0.02 0.02) = 0.004% HB3 PHE 72 - QG2 ILE 89 13.31 +/- 0.62 0.052% * 0.3595% (0.20 0.02 0.02) = 0.000% QG GLU- 15 - QG2 ILE 89 18.30 +/- 1.29 0.008% * 0.6817% (0.38 0.02 0.02) = 0.000% QG GLU- 14 - QG2 ILE 89 18.53 +/- 1.28 0.007% * 0.4529% (0.25 0.02 0.02) = 0.000% HG3 GLU- 36 - QG2 ILE 89 21.87 +/- 0.51 0.003% * 1.3190% (0.73 0.02 0.02) = 0.000% QB MET 11 - QG2 ILE 89 26.02 +/- 2.35 0.001% * 1.5172% (0.84 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.25 A, kept. Peak 2969 (2.44, 0.63, 17.89 ppm): 8 chemical-shift based assignments, quality = 0.487, support = 0.75, residual support = 3.46: T HB3 PHE 45 - QG2 ILE 89 2.84 +/- 0.38 99.492% * 97.9151% (0.49 10.00 0.75 3.46) = 99.998% kept HB3 ASP- 86 - QG2 ILE 89 7.73 +/- 0.28 0.318% * 0.5364% (1.00 1.00 0.02 0.02) = 0.002% HG3 MET 96 - QG2 ILE 89 9.56 +/- 0.39 0.085% * 0.1830% (0.34 1.00 0.02 0.02) = 0.000% HB VAL 107 - QG2 ILE 89 9.69 +/- 0.39 0.085% * 0.0828% (0.15 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - QG2 ILE 89 13.33 +/- 0.78 0.013% * 0.2611% (0.49 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - QG2 ILE 89 15.98 +/- 0.54 0.004% * 0.4100% (0.76 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - QG2 ILE 89 17.35 +/- 0.52 0.002% * 0.5177% (0.97 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - QG2 ILE 89 21.14 +/- 0.62 0.001% * 0.0939% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 2970 (1.34, 0.63, 17.89 ppm): 12 chemical-shift based assignments, quality = 0.47, support = 2.11, residual support = 12.0: QB ALA 84 - QG2 ILE 89 3.48 +/- 0.14 89.106% * 40.3822% (0.49 1.92 12.64) = 90.471% kept QB ALA 88 - QG2 ILE 89 5.33 +/- 0.14 7.139% * 52.7545% (0.31 3.96 6.46) = 9.468% kept HB3 LEU 80 - QG2 ILE 89 7.44 +/- 1.00 1.399% * 0.8553% (0.99 0.02 0.02) = 0.030% HB3 PRO 93 - QG2 ILE 89 6.89 +/- 0.18 1.518% * 0.3869% (0.45 0.02 0.02) = 0.015% HB3 ASP- 44 - QG2 ILE 89 8.03 +/- 0.45 0.639% * 0.7486% (0.87 0.02 0.02) = 0.012% HG2 LYS+ 111 - QG2 ILE 89 11.48 +/- 0.83 0.077% * 0.8328% (0.97 0.02 0.02) = 0.002% HG LEU 98 - QG2 ILE 89 11.84 +/- 0.29 0.060% * 0.5234% (0.61 0.02 0.02) = 0.001% HB2 LEU 31 - QG2 ILE 89 13.57 +/- 0.39 0.026% * 0.8553% (0.99 0.02 0.02) = 0.001% HB2 LEU 63 - QG2 ILE 89 13.50 +/- 0.31 0.027% * 0.8163% (0.95 0.02 0.02) = 0.001% HG2 LYS+ 99 - QG2 ILE 89 18.88 +/- 0.40 0.004% * 0.6595% (0.76 0.02 0.02) = 0.000% QB ALA 124 - QG2 ILE 89 19.56 +/- 0.41 0.003% * 0.6267% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 38 - QG2 ILE 89 22.25 +/- 0.44 0.001% * 0.5583% (0.65 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.15 A, kept. Peak 2971 (-0.07, 0.63, 17.89 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 5.67, residual support = 214.4: O T HG13 ILE 89 - QG2 ILE 89 2.79 +/- 0.25 100.000% *100.0000% (0.98 10.00 5.67 214.40) = 100.000% kept Distance limit 3.09 A violated in 0 structures by 0.01 A, kept. Peak 2972 (0.10, 0.63, 17.89 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 6.29, residual support = 214.4: T QD1 ILE 89 - QG2 ILE 89 1.79 +/- 0.08 99.556% * 99.2348% (0.92 10.00 6.29 214.40) = 99.997% kept T QG2 VAL 83 - QG2 ILE 89 4.68 +/- 0.48 0.441% * 0.7384% (0.69 10.00 0.02 0.02) = 0.003% QD2 LEU 31 - QG2 ILE 89 9.91 +/- 0.28 0.004% * 0.0268% (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 2973 (0.10, 1.22, 26.04 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 5.62, residual support = 214.4: O T QD1 ILE 89 - HG12 ILE 89 2.16 +/- 0.01 98.275% * 99.4549% (0.92 10.00 5.62 214.40) = 99.999% kept QG2 VAL 83 - HG12 ILE 89 4.72 +/- 0.89 1.712% * 0.0740% (0.69 1.00 0.02 0.02) = 0.001% T QD1 ILE 89 - HG3 LYS+ 99 17.08 +/- 0.45 0.000% * 0.4033% (0.37 10.00 0.02 0.02) = 0.000% QD2 LEU 31 - HG12 ILE 89 11.28 +/- 0.59 0.005% * 0.0269% (0.25 1.00 0.02 0.02) = 0.000% QD2 LEU 31 - HG3 LYS+ 99 10.95 +/- 0.96 0.007% * 0.0109% (0.10 1.00 0.02 0.02) = 0.000% QG2 VAL 83 - HG3 LYS+ 99 16.56 +/- 0.77 0.001% * 0.0300% (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 2974 (-0.07, 1.22, 26.04 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 5.16, residual support = 214.4: O T HG13 ILE 89 - HG12 ILE 89 1.75 +/- 0.00 100.000% * 99.5961% (0.98 10.00 5.16 214.40) = 100.000% kept T HG13 ILE 89 - HG3 LYS+ 99 21.25 +/- 0.54 0.000% * 0.4039% (0.40 10.00 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 2975 (0.08, -0.08, 26.04 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 5.27, residual support = 214.4: O T QD1 ILE 89 - HG13 ILE 89 2.16 +/- 0.01 92.104% * 99.8079% (0.90 10.00 5.27 214.40) = 99.990% kept QG2 VAL 83 - HG13 ILE 89 3.77 +/- 0.81 7.888% * 0.1113% (1.00 1.00 0.02 0.02) = 0.010% QD2 LEU 31 - HG13 ILE 89 10.40 +/- 0.52 0.008% * 0.0808% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.10 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 = 5.67, residual support = 214.4: O T QG2 ILE 89 - HG13 ILE 89 2.79 +/- 0.25 98.874% * 99.9734% (0.84 10.00 5.67 214.40) = 100.000% kept QG1 VAL 83 - HG13 ILE 89 6.18 +/- 0.84 1.126% * 0.0266% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 2977 (1.75, -0.08, 26.04 ppm): 5 chemical-shift based assignments, quality = 0.487, support = 4.97, residual support = 214.4: O T HB ILE 89 - HG13 ILE 89 2.31 +/- 0.10 99.924% * 98.8208% (0.49 10.00 4.97 214.40) = 99.999% kept T HB VAL 43 - HG13 ILE 89 8.18 +/- 0.44 0.054% * 0.9882% (0.49 10.00 0.02 0.02) = 0.001% QD LYS+ 81 - HG13 ILE 89 9.89 +/- 0.94 0.021% * 0.0835% (0.41 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HG13 ILE 89 19.56 +/- 0.55 0.000% * 0.0762% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG13 ILE 89 19.45 +/- 0.56 0.000% * 0.0313% (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 2978 (7.92, -0.08, 26.04 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 5.48, residual support = 214.4: HN ILE 89 - HG13 ILE 89 2.88 +/- 0.47 99.972% * 98.7710% (0.76 5.48 214.40) = 100.000% kept HN CYS 21 - HG13 ILE 89 12.84 +/- 0.95 0.024% * 0.4228% (0.90 0.02 0.02) = 0.000% HN ILE 119 - HG13 ILE 89 19.42 +/- 0.52 0.001% * 0.4460% (0.95 0.02 0.02) = 0.000% HN LYS+ 33 - HG13 ILE 89 18.29 +/- 0.58 0.002% * 0.0933% (0.20 0.02 0.02) = 0.000% HN SER 37 - HG13 ILE 89 22.44 +/- 0.55 0.001% * 0.2669% (0.57 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 2979 (7.92, 1.22, 26.04 ppm): 10 chemical-shift based assignments, quality = 0.764, support = 5.73, residual support = 214.4: HN ILE 89 - HG12 ILE 89 2.07 +/- 0.45 99.979% * 98.2177% (0.76 5.73 214.40) = 100.000% kept HN CYS 21 - HG12 ILE 89 14.17 +/- 0.86 0.004% * 0.4022% (0.90 0.02 0.02) = 0.000% HN SER 37 - HG3 LYS+ 99 10.80 +/- 0.75 0.011% * 0.1030% (0.23 0.02 0.02) = 0.000% HN ILE 119 - HG3 LYS+ 99 15.06 +/- 0.57 0.002% * 0.1721% (0.38 0.02 0.02) = 0.000% HN ILE 119 - HG12 ILE 89 19.83 +/- 0.84 0.001% * 0.4243% (0.95 0.02 0.02) = 0.000% HN LYS+ 33 - HG3 LYS+ 99 13.66 +/- 0.78 0.003% * 0.0360% (0.08 0.02 0.02) = 0.000% HN CYS 21 - HG3 LYS+ 99 20.49 +/- 0.84 0.000% * 0.1631% (0.36 0.02 0.02) = 0.000% HN LYS+ 33 - HG12 ILE 89 19.29 +/- 0.74 0.000% * 0.0888% (0.20 0.02 0.02) = 0.000% HN SER 37 - HG12 ILE 89 23.34 +/- 0.68 0.000% * 0.2539% (0.57 0.02 0.02) = 0.000% HN ILE 89 - HG3 LYS+ 99 23.40 +/- 0.60 0.000% * 0.1390% (0.31 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 2980 (-0.07, 0.09, 50.60 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 5.27, residual support = 214.4: O T HG13 ILE 89 - QD1 ILE 89 2.16 +/- 0.01 100.000% *100.0000% (0.98 10.00 5.27 214.40) = 100.000% kept Distance limit 2.49 A violated in 0 structures by 0.00 A, kept. Peak 2981 (0.64, 0.09, 50.60 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 6.29, residual support = 214.4: T QG2 ILE 89 - QD1 ILE 89 1.79 +/- 0.08 99.914% * 99.7342% (0.84 10.00 6.29 214.40) = 100.000% kept T QG1 VAL 83 - QD1 ILE 89 6.43 +/- 0.93 0.086% * 0.2658% (0.22 10.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 2982 (1.22, 0.09, 50.60 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 5.62, residual support = 214.4: O T HG12 ILE 89 - QD1 ILE 89 2.16 +/- 0.01 99.977% * 99.2664% (1.00 10.00 5.62 214.40) = 100.000% kept HG2 LYS+ 74 - QD1 ILE 89 9.66 +/- 0.91 0.015% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - QD1 ILE 89 11.73 +/- 0.89 0.004% * 0.0975% (0.98 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD1 ILE 89 17.08 +/- 0.45 0.000% * 0.4460% (0.45 10.00 0.02 0.02) = 0.000% HG LEU 71 - QD1 ILE 89 14.83 +/- 1.19 0.001% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - QD1 ILE 89 14.93 +/- 0.76 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD1 ILE 89 16.04 +/- 0.79 0.001% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD1 ILE 89 16.68 +/- 0.81 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.71 A violated in 0 structures by 0.00 A, kept. Peak 2983 (1.75, 0.09, 50.60 ppm): 5 chemical-shift based assignments, quality = 0.487, support = 5.31, residual support = 214.4: O T HB ILE 89 - QD1 ILE 89 3.09 +/- 0.13 98.397% * 98.8208% (0.49 10.00 5.31 214.40) = 99.985% kept T HB VAL 43 - QD1 ILE 89 6.49 +/- 0.67 1.462% * 0.9882% (0.49 10.00 0.02 0.02) = 0.015% QD LYS+ 81 - QD1 ILE 89 9.64 +/- 0.86 0.128% * 0.0835% (0.41 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - QD1 ILE 89 15.56 +/- 0.49 0.006% * 0.0762% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD1 ILE 89 15.47 +/- 0.36 0.006% * 0.0313% (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 2984 (1.95, 0.09, 50.60 ppm): 6 chemical-shift based assignments, quality = 0.525, support = 0.02, residual support = 0.02: T HB3 MET 96 - QD1 ILE 89 5.82 +/- 0.37 98.562% * 63.9859% (0.53 10.00 0.02 0.02) = 99.809% kept HB3 ARG+ 54 - QD1 ILE 89 14.64 +/- 0.82 0.439% * 10.5495% (0.87 1.00 0.02 0.02) = 0.073% HB VAL 18 - QD1 ILE 89 14.20 +/- 1.18 0.565% * 7.3765% (0.61 1.00 0.02 0.02) = 0.066% HB2 LEU 40 - QD1 ILE 89 16.16 +/- 0.56 0.224% * 10.9071% (0.90 1.00 0.02 0.02) = 0.039% HB2 LEU 67 - QD1 ILE 89 17.20 +/- 1.21 0.165% * 4.1485% (0.34 1.00 0.02 0.02) = 0.011% HB3 GLU- 14 - QD1 ILE 89 21.53 +/- 1.91 0.046% * 3.0326% (0.25 1.00 0.02 0.02) = 0.002% Distance limit 3.44 A violated in 20 structures by 2.38 A, eliminated. Peak unassigned. Peak 2985 (2.49, 0.09, 50.60 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 3.42, residual support = 15.3: T HB3 TRP 87 - QD1 ILE 89 1.93 +/- 0.12 99.970% * 99.8369% (0.76 10.00 3.42 15.34) = 100.000% kept HG3 MET 96 - QD1 ILE 89 7.69 +/- 0.46 0.030% * 0.0177% (0.14 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - QD1 ILE 89 17.36 +/- 0.55 0.000% * 0.1091% (0.84 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - QD1 ILE 89 19.92 +/- 0.80 0.000% * 0.0363% (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 2986 (3.90, 0.09, 50.60 ppm): 2 chemical-shift based assignments, quality = 0.493, support = 0.02, residual support = 0.02: HA PHE 60 - QD1 ILE 89 11.98 +/- 0.60 55.549% * 62.4025% (0.57 0.02 0.02) = 67.471% kept HB THR 118 - QD1 ILE 89 12.44 +/- 0.49 44.451% * 37.5975% (0.34 0.02 0.02) = 32.529% kept Distance limit 2.84 A violated in 20 structures by 8.00 A, eliminated. Peak unassigned. Peak 2987 (6.84, 0.09, 50.60 ppm): 4 chemical-shift based assignments, quality = 0.448, support = 0.32, residual support = 3.46: QD PHE 45 - QD1 ILE 89 3.21 +/- 0.68 99.973% * 75.6249% (0.45 0.32 3.46) = 99.997% kept HD2 HIS 122 - QD1 ILE 89 14.32 +/- 0.47 0.020% * 10.4475% (0.99 0.02 0.02) = 0.003% HE22 GLN 116 - QD1 ILE 89 18.73 +/- 0.68 0.004% * 10.3320% (0.98 0.02 0.02) = 0.001% HE22 GLN 17 - QD1 ILE 89 20.47 +/- 1.42 0.002% * 3.5955% (0.34 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.07 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2988 (7.69, 0.09, 50.60 ppm): 4 chemical-shift based assignments, quality = 0.903, support = 2.23, residual support = 15.3: HN TRP 87 - QD1 ILE 89 4.16 +/- 0.25 71.310% * 79.1385% (0.97 2.26 15.34) = 91.006% kept HE3 TRP 87 - QD1 ILE 89 4.85 +/- 0.12 28.672% * 19.4512% (0.28 1.93 15.34) = 8.994% kept HN GLN 17 - QD1 ILE 89 18.05 +/- 0.92 0.011% * 0.7247% (1.00 0.02 0.02) = 0.000% HD21 ASN 69 - QD1 ILE 89 19.48 +/- 1.14 0.007% * 0.6856% (0.95 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.19 A, kept. Peak 2989 (7.92, 0.09, 50.60 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 5.85, residual support = 214.4: HN ILE 89 - QD1 ILE 89 3.36 +/- 0.43 99.894% * 98.8477% (0.76 5.85 214.40) = 100.000% kept HN CYS 21 - QD1 ILE 89 11.54 +/- 0.93 0.075% * 0.3964% (0.90 0.02 0.02) = 0.000% HN ILE 119 - QD1 ILE 89 14.73 +/- 0.44 0.018% * 0.4181% (0.95 0.02 0.02) = 0.000% HN LYS+ 33 - QD1 ILE 89 15.88 +/- 0.71 0.010% * 0.0875% (0.20 0.02 0.02) = 0.000% HN SER 37 - QD1 ILE 89 18.98 +/- 0.70 0.004% * 0.2503% (0.57 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.01 A, kept. Peak 2990 (8.61, 2.27, 34.07 ppm): 3 chemical-shift based assignments, quality = 0.685, support = 6.03, residual support = 95.2: HN GLN 90 - QG GLN 90 2.60 +/- 0.74 99.955% * 99.2728% (0.69 6.03 95.24) = 100.000% kept HN GLY 109 - QG GLN 90 11.15 +/- 1.34 0.044% * 0.3294% (0.69 0.02 0.02) = 0.000% HN ILE 103 - QG GLN 90 19.57 +/- 0.95 0.001% * 0.3978% (0.83 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.01 A, kept. Peak 2991 (8.62, 1.87, 31.73 ppm): 4 chemical-shift based assignments, quality = 0.828, support = 5.59, residual support = 95.2: O HN GLN 90 - HB3 GLN 90 3.48 +/- 0.29 99.827% * 99.4178% (0.83 5.59 95.24) = 100.000% kept HN SER 82 - HB3 GLN 90 11.13 +/- 0.49 0.108% * 0.1608% (0.37 0.02 0.02) = 0.000% HN GLY 109 - HB3 GLN 90 12.01 +/- 0.47 0.064% * 0.0997% (0.23 0.02 0.02) = 0.000% HN ILE 103 - HB3 GLN 90 22.77 +/- 1.02 0.002% * 0.3217% (0.75 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.08 A, kept. Peak 2992 (8.04, 2.15, 31.73 ppm): 8 chemical-shift based assignments, quality = 0.161, support = 3.85, residual support = 54.3: O HN GLU- 79 - HB3 GLU- 79 2.68 +/- 0.12 99.725% * 91.8729% (0.16 3.85 54.28) = 99.995% kept HN SER 85 - HB2 GLN 90 7.82 +/- 0.40 0.177% * 1.8127% (0.61 0.02 0.02) = 0.004% HN SER 85 - HB3 GLU- 79 10.20 +/- 0.36 0.035% * 1.3119% (0.44 0.02 0.02) = 0.001% HN THR 94 - HB2 GLN 90 11.18 +/- 0.57 0.021% * 1.6293% (0.55 0.02 0.02) = 0.000% HN GLU- 79 - HB2 GLN 90 10.59 +/- 0.69 0.030% * 0.6595% (0.22 0.02 0.02) = 0.000% HN THR 94 - HB3 GLU- 79 12.62 +/- 0.65 0.010% * 1.1791% (0.40 0.02 0.02) = 0.000% HN GLN 32 - HB3 GLU- 79 16.63 +/- 0.71 0.002% * 0.6443% (0.22 0.02 0.02) = 0.000% HN GLN 32 - HB2 GLN 90 23.70 +/- 0.46 0.000% * 0.8902% (0.30 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 2993 (4.27, 2.15, 31.73 ppm): 18 chemical-shift based assignments, quality = 0.568, support = 4.14, residual support = 54.3: O T HA GLU- 79 - HB3 GLU- 79 3.00 +/- 0.11 95.549% * 97.1719% (0.57 10.00 4.15 54.28) = 99.995% kept HB THR 77 - HB2 GLN 90 5.42 +/- 0.51 3.381% * 0.1097% (0.64 1.00 0.02 0.02) = 0.004% HA SER 85 - HB2 GLN 90 6.96 +/- 0.49 0.697% * 0.1097% (0.64 1.00 0.02 0.02) = 0.001% T HA GLU- 79 - HB2 GLN 90 12.19 +/- 0.72 0.023% * 1.3427% (0.78 10.00 0.02 0.02) = 0.000% HB THR 77 - HB3 GLU- 79 7.95 +/- 0.17 0.286% * 0.0794% (0.46 1.00 0.02 0.02) = 0.000% HA SER 85 - HB3 GLU- 79 12.73 +/- 0.32 0.017% * 0.0794% (0.46 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB3 GLU- 79 12.64 +/- 0.49 0.018% * 0.0720% (0.42 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 GLN 90 14.37 +/- 1.45 0.010% * 0.1188% (0.69 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB2 GLN 90 14.74 +/- 0.45 0.007% * 0.0995% (0.58 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB3 GLU- 79 15.69 +/- 1.16 0.005% * 0.0561% (0.33 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB3 GLU- 79 17.60 +/- 1.28 0.003% * 0.0860% (0.50 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB2 GLN 90 18.44 +/- 0.93 0.002% * 0.0776% (0.45 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 GLN 90 21.88 +/- 0.57 0.001% * 0.1229% (0.72 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB3 GLU- 79 22.02 +/- 0.66 0.001% * 0.0889% (0.52 1.00 0.02 0.02) = 0.000% HA THR 39 - HB3 GLU- 79 24.15 +/- 0.67 0.000% * 0.0938% (0.55 1.00 0.02 0.02) = 0.000% HA MET 11 - HB3 GLU- 79 29.07 +/- 3.47 0.000% * 0.0681% (0.40 1.00 0.02 0.02) = 0.000% HA THR 39 - HB2 GLN 90 29.78 +/- 0.41 0.000% * 0.1296% (0.76 1.00 0.02 0.02) = 0.000% HA MET 11 - HB2 GLN 90 39.71 +/- 3.31 0.000% * 0.0941% (0.55 1.00 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 2994 (1.30, 2.27, 34.07 ppm): 5 chemical-shift based assignments, quality = 0.738, support = 0.02, residual support = 0.02: QB ALA 88 - QG GLN 90 4.63 +/- 0.52 62.244% * 26.0896% (0.62 0.02 0.02) = 53.642% kept QG2 THR 77 - QG GLN 90 5.14 +/- 0.64 37.661% * 37.2292% (0.88 0.02 0.02) = 46.314% kept QG2 THR 23 - QG GLN 90 14.25 +/- 1.60 0.091% * 14.2548% (0.34 0.02 0.02) = 0.043% HG2 LYS+ 99 - QG GLN 90 25.10 +/- 1.03 0.002% * 9.4707% (0.22 0.02 0.02) = 0.001% HG2 LYS+ 38 - QG GLN 90 28.20 +/- 1.06 0.001% * 12.9557% (0.31 0.02 0.02) = 0.001% Distance limit 3.36 A violated in 16 structures by 0.88 A, eliminated. Peak unassigned. Peak 2995 (1.53, 2.27, 34.07 ppm): 10 chemical-shift based assignments, quality = 0.284, support = 0.0194, residual support = 0.0194: QG LYS+ 81 - QG GLN 90 6.86 +/- 1.24 94.340% * 3.4351% (0.18 0.02 0.02) = 81.662% kept HD3 LYS+ 74 - QG GLN 90 13.95 +/- 1.23 2.026% * 17.3194% (0.89 0.02 0.02) = 8.844% kept HB3 LYS+ 111 - QG GLN 90 16.01 +/- 1.38 1.536% * 17.3580% (0.90 0.02 0.02) = 6.717% kept HG2 LYS+ 106 - QG GLN 90 15.09 +/- 1.04 1.414% * 2.6782% (0.14 0.02 0.02) = 0.954% HG LEU 104 - QG GLN 90 21.77 +/- 0.89 0.147% * 17.0143% (0.88 0.02 0.02) = 0.632% HB3 LYS+ 121 - QG GLN 90 22.50 +/- 1.08 0.140% * 17.0143% (0.88 0.02 0.02) = 0.600% QD LYS+ 66 - QG GLN 90 24.23 +/- 1.21 0.079% * 9.8273% (0.51 0.02 0.02) = 0.196% HG2 LYS+ 33 - QG GLN 90 23.10 +/- 0.98 0.089% * 8.4490% (0.44 0.02 0.02) = 0.190% HD2 LYS+ 121 - QG GLN 90 22.25 +/- 1.21 0.150% * 3.8645% (0.20 0.02 0.02) = 0.146% HG2 LYS+ 65 - QG GLN 90 24.14 +/- 0.94 0.079% * 3.0399% (0.16 0.02 0.02) = 0.060% Distance limit 3.61 A violated in 20 structures by 3.20 A, eliminated. Peak unassigned. Peak 2996 (2.26, 1.89, 34.43 ppm): 11 chemical-shift based assignments, quality = 0.725, support = 2.95, residual support = 63.5: O HG3 MET 92 - HB2 MET 92 2.72 +/- 0.30 97.769% * 80.3653% (0.73 1.00 2.96 63.62) = 99.833% kept T QG GLN 90 - HB2 MET 92 7.41 +/- 2.10 2.192% * 5.9937% (0.80 10.00 0.02 0.10) = 0.167% T HB2 ASP- 105 - HB2 MET 92 15.54 +/- 0.68 0.003% * 2.5533% (0.34 10.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 MET 92 11.90 +/- 0.61 0.017% * 0.4540% (0.61 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB2 MET 92 12.74 +/- 0.87 0.013% * 0.1311% (0.18 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 MET 92 16.59 +/- 0.92 0.002% * 0.7469% (1.00 1.00 0.02 0.02) = 0.000% T QG GLU- 14 - HB2 MET 92 24.33 +/- 1.52 0.000% * 4.8422% (0.65 10.00 0.02 0.02) = 0.000% T QG GLU- 15 - HB2 MET 92 23.86 +/- 1.36 0.000% * 3.6435% (0.49 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 MET 92 17.58 +/- 1.03 0.002% * 0.5435% (0.73 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 MET 92 23.96 +/- 1.26 0.000% * 0.6252% (0.84 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HB2 MET 92 26.72 +/- 1.02 0.000% * 0.1013% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 2997 (8.47, 1.89, 34.43 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 3.94, residual support = 63.6: O HN MET 92 - HB2 MET 92 2.93 +/- 0.37 99.690% * 98.6296% (0.92 3.94 63.62) = 99.998% kept HN THR 46 - HB2 MET 92 8.36 +/- 0.89 0.274% * 0.5415% (1.00 0.02 0.02) = 0.002% HN LYS+ 112 - HB2 MET 92 12.35 +/- 1.40 0.029% * 0.1509% (0.28 0.02 0.02) = 0.000% HN LYS+ 74 - HB2 MET 92 15.53 +/- 0.70 0.006% * 0.4346% (0.80 0.02 0.02) = 0.000% HN MET 11 - HB2 MET 92 37.21 +/- 4.01 0.000% * 0.2433% (0.45 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 2998 (4.89, 1.89, 34.43 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 3.87, residual support = 63.6: O T HA MET 92 - HB2 MET 92 2.99 +/- 0.16 99.998% * 99.8006% (0.61 10.00 3.87 63.62) = 100.000% kept HA HIS 122 - HB2 MET 92 21.53 +/- 0.60 0.001% * 0.1318% (0.80 1.00 0.02 0.02) = 0.000% HA VAL 41 - HB2 MET 92 19.75 +/- 0.64 0.001% * 0.0676% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.79 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 = 3.26, residual support = 63.6: O HG3 MET 92 - HB3 MET 92 2.69 +/- 0.24 99.605% * 95.3672% (0.73 3.26 63.62) = 99.997% kept QG GLN 90 - HB3 MET 92 8.22 +/- 1.71 0.364% * 0.6450% (0.80 0.02 0.10) = 0.002% HB2 ASP- 44 - HB3 MET 92 12.07 +/- 0.49 0.014% * 0.4885% (0.61 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 MET 92 16.18 +/- 0.88 0.003% * 0.8037% (1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 MET 92 13.18 +/- 0.65 0.008% * 0.1411% (0.18 0.02 0.02) = 0.000% HB3 PHE 72 - HB3 MET 92 17.66 +/- 0.88 0.001% * 0.5849% (0.73 0.02 0.02) = 0.000% HB2 ASP- 105 - HB3 MET 92 15.60 +/- 0.72 0.003% * 0.2747% (0.34 0.02 0.02) = 0.000% HB2 GLU- 29 - HB3 MET 92 24.71 +/- 1.00 0.000% * 0.6728% (0.84 0.02 0.02) = 0.000% QG GLU- 14 - HB3 MET 92 24.50 +/- 1.53 0.000% * 0.5211% (0.65 0.02 0.02) = 0.000% QG GLU- 15 - HB3 MET 92 24.00 +/- 1.45 0.000% * 0.3921% (0.49 0.02 0.02) = 0.000% HG2 GLU- 100 - HB3 MET 92 27.22 +/- 1.07 0.000% * 0.1090% (0.14 0.02 0.02) = 0.000% Distance limit 3.54 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 = 4.19, residual support = 63.6: O T HA MET 92 - HB3 MET 92 2.55 +/- 0.20 99.999% * 99.8006% (0.61 10.00 4.19 63.62) = 100.000% kept HA HIS 122 - HB3 MET 92 21.55 +/- 0.61 0.000% * 0.1318% (0.80 1.00 0.02 0.02) = 0.000% HA VAL 41 - HB3 MET 92 20.23 +/- 0.58 0.000% * 0.0676% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.61 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 = 63.6: O T HA MET 92 - HG2 MET 92 3.00 +/- 0.26 99.999% * 99.8006% (0.61 10.00 2.49 63.62) = 100.000% kept HA HIS 122 - HG2 MET 92 23.79 +/- 0.79 0.000% * 0.1318% (0.80 1.00 0.02 0.02) = 0.000% HA VAL 41 - HG2 MET 92 21.80 +/- 0.44 0.001% * 0.0676% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.90 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 = 0.346, support = 0.0199, residual support = 2.93: HB2 SER 37 - QG2 THR 39 4.25 +/- 0.41 90.049% * 10.7941% (0.30 0.02 3.57) = 81.972% kept HA1 GLY 16 - QG2 THR 39 8.05 +/- 1.98 9.517% * 21.7367% (0.60 0.02 0.02) = 17.446% kept HA LYS+ 66 - QG2 THR 39 10.71 +/- 0.41 0.392% * 16.6488% (0.46 0.02 0.02) = 0.551% HA1 GLY 16 - QG2 THR 23 18.82 +/- 0.84 0.013% * 12.1974% (0.33 0.02 0.02) = 0.013% HB2 SER 37 - QG2 THR 23 18.56 +/- 0.76 0.015% * 6.0571% (0.17 0.02 0.02) = 0.008% HA1 GLY 16 - QB ALA 91 22.11 +/- 0.73 0.005% * 10.2645% (0.28 0.02 0.02) = 0.004% HA LYS+ 66 - QG2 THR 23 23.50 +/- 0.50 0.003% * 9.3424% (0.26 0.02 0.02) = 0.003% HA LYS+ 66 - QB ALA 91 22.72 +/- 0.58 0.004% * 7.8619% (0.22 0.02 0.02) = 0.003% HB2 SER 37 - QB ALA 91 25.55 +/- 0.89 0.002% * 5.0972% (0.14 0.02 0.02) = 0.001% Distance limit 3.30 A violated in 14 structures by 0.83 A, eliminated. Peak unassigned. Peak 3003 (8.45, 1.69, 34.43 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 4.26, residual support = 63.6: O HN MET 92 - HB3 MET 92 3.70 +/- 0.31 99.180% * 99.3163% (0.92 4.26 63.62) = 99.997% kept HN THR 46 - HB3 MET 92 8.70 +/- 0.56 0.752% * 0.3857% (0.76 0.02 0.02) = 0.003% HN ASP- 113 - HB3 MET 92 13.19 +/- 0.80 0.050% * 0.1258% (0.25 0.02 0.02) = 0.000% HN LYS+ 74 - HB3 MET 92 15.85 +/- 0.36 0.018% * 0.1722% (0.34 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.02 A, kept. Peak 3004 (4.43, 1.69, 34.43 ppm): 10 chemical-shift based assignments, quality = 0.751, support = 0.0198, residual support = 0.0243: HA THR 46 - HB3 MET 92 6.87 +/- 0.65 75.024% * 16.4223% (0.80 0.02 0.02) = 91.971% kept HA GLN 90 - HB3 MET 92 8.66 +/- 0.39 20.492% * 3.5917% (0.18 0.02 0.10) = 5.494% kept HA PHE 55 - HB3 MET 92 12.15 +/- 1.21 3.296% * 6.3300% (0.31 0.02 0.02) = 1.558% kept HA VAL 42 - HB3 MET 92 16.28 +/- 0.58 0.441% * 18.3930% (0.90 0.02 0.02) = 0.606% HA PRO 58 - HB3 MET 92 15.81 +/- 0.80 0.554% * 5.1139% (0.25 0.02 0.02) = 0.211% HA GLN 17 - HB3 MET 92 21.54 +/- 1.10 0.088% * 17.7900% (0.87 0.02 0.02) = 0.117% HA LEU 40 - HB3 MET 92 22.95 +/- 0.57 0.056% * 3.1644% (0.15 0.02 0.02) = 0.013% HA GLU- 15 - HB3 MET 92 25.42 +/- 0.85 0.030% * 5.7022% (0.28 0.02 0.02) = 0.013% HA SER 37 - HB3 MET 92 30.71 +/- 0.58 0.010% * 17.7900% (0.87 0.02 0.02) = 0.013% HA SER 13 - HB3 MET 92 31.75 +/- 1.37 0.008% * 5.7022% (0.28 0.02 0.02) = 0.004% Distance limit 4.06 A violated in 20 structures by 2.47 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 = 63.6: O T HA MET 92 - HG3 MET 92 3.07 +/- 0.68 99.981% * 99.9198% (0.99 10.00 3.97 63.62) = 100.000% kept HA LYS+ 74 - HG3 MET 92 14.36 +/- 0.89 0.018% * 0.0491% (0.49 1.00 0.02 0.02) = 0.000% HA HIS 122 - HG3 MET 92 23.49 +/- 0.58 0.001% * 0.0311% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 3006 (8.45, 2.24, 33.13 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 4.04, residual support = 63.6: HN MET 92 - HG3 MET 92 3.58 +/- 0.82 99.457% * 99.2793% (0.92 4.04 63.62) = 99.998% kept HN THR 46 - HG3 MET 92 9.64 +/- 0.98 0.498% * 0.4066% (0.76 0.02 0.02) = 0.002% HN ASP- 113 - HG3 MET 92 14.74 +/- 1.27 0.031% * 0.1327% (0.25 0.02 0.02) = 0.000% HN LYS+ 74 - HG3 MET 92 17.10 +/- 0.94 0.014% * 0.1815% (0.34 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.03 A, kept. Peak 3007 (6.88, 2.06, 34.10 ppm): 4 chemical-shift based assignments, quality = 0.408, support = 0.0198, residual support = 0.0198: QD PHE 45 - HB2 PRO 93 7.06 +/- 0.44 94.626% * 67.4545% (0.41 0.02 0.02) = 99.245% kept HN LYS+ 65 - HB2 PRO 93 14.96 +/- 0.65 1.117% * 25.3164% (0.15 0.02 0.02) = 0.440% QD PHE 45 - HG3 GLN 30 12.47 +/- 0.77 3.621% * 5.2564% (0.03 0.02 0.02) = 0.296% HN LYS+ 65 - HG3 GLN 30 16.50 +/- 1.05 0.636% * 1.9728% (0.01 0.02 0.02) = 0.019% Distance limit 4.16 A violated in 20 structures by 2.90 A, eliminated. Peak unassigned. Peak 3008 (8.03, 2.06, 34.10 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 4.34, residual support = 15.4: O HN THR 94 - HB2 PRO 93 4.06 +/- 0.04 99.707% * 99.4516% (1.00 4.34 15.37) = 99.999% kept HN GLU- 79 - HB2 PRO 93 11.95 +/- 0.98 0.174% * 0.3338% (0.73 0.02 0.02) = 0.001% HN SER 85 - HB2 PRO 93 14.93 +/- 0.42 0.041% * 0.1419% (0.31 0.02 0.02) = 0.000% HN GLU- 79 - HG3 GLN 30 15.06 +/- 0.84 0.041% * 0.0260% (0.06 0.02 0.02) = 0.000% HN THR 94 - HG3 GLN 30 17.10 +/- 0.81 0.019% * 0.0357% (0.08 0.02 0.02) = 0.000% HN SER 85 - HG3 GLN 30 17.27 +/- 0.94 0.018% * 0.0111% (0.02 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 3009 (6.88, 1.81, 24.81 ppm): 2 chemical-shift based assignments, quality = 0.408, support = 0.0198, residual support = 0.0198: QD PHE 45 - HG2 PRO 93 8.55 +/- 0.29 97.989% * 72.7108% (0.41 0.02 0.02) = 99.236% kept HN LYS+ 65 - HG2 PRO 93 16.47 +/- 0.93 2.011% * 27.2892% (0.15 0.02 0.02) = 0.764% Distance limit 4.00 A violated in 20 structures by 4.55 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 = 128.2: O HB2 PRO 93 - HG3 PRO 93 2.31 +/- 0.00 99.918% * 95.2291% (0.84 1.00 5.30 128.23) = 100.000% kept HB2 ARG+ 54 - HG3 PRO 93 8.02 +/- 0.41 0.060% * 0.4291% (1.00 1.00 0.02 0.02) = 0.000% HB VAL 108 - HG3 PRO 93 9.76 +/- 0.85 0.020% * 0.4291% (1.00 1.00 0.02 0.02) = 0.000% HB ILE 119 - HG3 PRO 93 15.51 +/- 0.79 0.001% * 0.3857% (0.90 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HG3 PRO 93 21.34 +/- 1.00 0.000% * 2.6085% (0.61 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG3 PRO 93 20.26 +/- 0.74 0.000% * 0.3857% (0.90 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG3 PRO 93 27.97 +/- 0.36 0.000% * 0.3592% (0.84 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG3 PRO 93 23.56 +/- 0.99 0.000% * 0.1072% (0.25 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HG3 PRO 93 33.77 +/- 3.33 0.000% * 0.0664% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 3011 (1.82, 1.68, 24.81 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 3.97, residual support = 128.2: O T HG2 PRO 93 - HG3 PRO 93 1.75 +/- 0.00 96.955% * 96.9677% (0.99 10.00 3.97 128.23) = 99.999% kept HB3 PRO 52 - HG3 PRO 93 3.97 +/- 0.91 3.044% * 0.0367% (0.38 1.00 0.02 0.55) = 0.001% T QB LYS+ 65 - HG3 PRO 93 15.80 +/- 0.67 0.000% * 0.7477% (0.76 10.00 0.02 0.02) = 0.000% T HB VAL 41 - HG3 PRO 93 19.80 +/- 0.53 0.000% * 0.7834% (0.80 10.00 0.02 0.02) = 0.000% T QB LYS+ 102 - HG3 PRO 93 21.97 +/- 0.39 0.000% * 0.8486% (0.87 10.00 0.02 0.02) = 0.000% T HG LEU 123 - HG3 PRO 93 20.84 +/- 0.85 0.000% * 0.3672% (0.38 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 PRO 93 16.97 +/- 0.79 0.000% * 0.0925% (0.95 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 PRO 93 19.69 +/- 0.55 0.000% * 0.0710% (0.73 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 PRO 93 19.42 +/- 0.43 0.000% * 0.0633% (0.65 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 PRO 93 19.77 +/- 1.35 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.00 A, kept. Peak 3012 (1.69, 1.81, 24.81 ppm): 12 chemical-shift based assignments, quality = 0.946, support = 3.97, residual support = 128.2: O T HG3 PRO 93 - HG2 PRO 93 1.75 +/- 0.00 99.547% * 97.0769% (0.95 10.00 3.97 128.23) = 100.000% kept HB3 MET 92 - HG2 PRO 93 4.44 +/- 0.39 0.448% * 0.0947% (0.92 1.00 0.02 1.44) = 0.000% T HD2 LYS+ 111 - HG2 PRO 93 10.01 +/- 0.71 0.003% * 1.0059% (0.98 10.00 0.02 0.02) = 0.000% QD LYS+ 106 - HG2 PRO 93 12.37 +/- 0.61 0.001% * 0.0622% (0.61 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 PRO 93 16.97 +/- 1.16 0.000% * 0.2285% (0.22 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG2 PRO 93 21.88 +/- 1.39 0.000% * 0.8217% (0.80 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 PRO 93 15.35 +/- 0.60 0.000% * 0.0822% (0.80 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 PRO 93 15.27 +/- 0.54 0.000% * 0.0285% (0.28 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 PRO 93 20.84 +/- 1.06 0.000% * 0.0990% (0.97 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 PRO 93 16.23 +/- 0.40 0.000% * 0.0203% (0.20 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG2 PRO 93 27.47 +/- 0.51 0.000% * 0.4219% (0.41 10.00 0.02 0.02) = 0.000% QD LYS+ 99 - HG2 PRO 93 20.84 +/- 0.54 0.000% * 0.0581% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.76 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 = 0.958, support = 3.78, residual support = 121.2: O HD3 PRO 93 - HG3 PRO 93 2.30 +/- 0.00 65.684% * 88.2367% (0.97 3.97 128.23) = 94.547% kept HB3 CYS 53 - HG3 PRO 93 2.98 +/- 1.04 33.127% * 10.0743% (0.84 0.52 0.13) = 5.444% kept QB PHE 55 - HG3 PRO 93 5.79 +/- 0.98 1.159% * 0.4598% (1.00 0.02 0.02) = 0.009% HB2 PHE 59 - HG3 PRO 93 9.24 +/- 0.69 0.017% * 0.4254% (0.92 0.02 0.02) = 0.000% HD2 ARG+ 54 - HG3 PRO 93 9.59 +/- 0.42 0.013% * 0.3522% (0.76 0.02 0.02) = 0.000% HD3 PRO 68 - HG3 PRO 93 21.84 +/- 1.36 0.000% * 0.4517% (0.98 0.02 0.02) = 0.000% Distance limit 3.44 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 = 128.2: O HD2 PRO 93 - HG3 PRO 93 2.87 +/- 0.00 99.972% * 97.2575% (0.25 3.97 128.23) = 100.000% kept HA THR 77 - HG3 PRO 93 11.51 +/- 0.76 0.026% * 1.8147% (0.92 0.02 0.02) = 0.000% HB2 TRP 27 - HG3 PRO 93 18.96 +/- 0.72 0.001% * 0.4902% (0.25 0.02 0.02) = 0.000% HA LEU 31 - HG3 PRO 93 21.03 +/- 0.55 0.001% * 0.4377% (0.22 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 3017 (6.89, 1.68, 24.81 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 0.02, residual support = 0.02: HN LYS+ 65 - HG3 PRO 93 16.51 +/- 0.83 100.000% *100.0000% (0.57 0.02 0.02) = 100.000% kept Distance limit 4.05 A violated in 20 structures by 12.46 A, eliminated. Peak unassigned. Peak 3018 (8.75, 3.58, 50.24 ppm): 4 chemical-shift based assignments, quality = 0.712, support = 2.0, residual support = 5.32: HN ALA 110 - HD2 PRO 93 4.00 +/- 0.30 98.260% * 98.8257% (0.71 2.00 5.32) = 99.986% kept HN PHE 45 - HD2 PRO 93 8.07 +/- 0.29 1.616% * 0.8421% (0.61 0.02 0.02) = 0.014% HN ASP- 44 - HD2 PRO 93 12.40 +/- 0.32 0.121% * 0.1556% (0.11 0.02 0.02) = 0.000% HN GLU- 25 - HD2 PRO 93 22.80 +/- 0.41 0.003% * 0.1766% (0.13 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.06 A, kept. Peak 3019 (4.60, 3.58, 50.24 ppm): 6 chemical-shift based assignments, quality = 0.372, support = 0.02, residual support = 0.02: HA1 GLY 109 - HD2 PRO 93 5.95 +/- 0.51 52.369% * 14.0670% (0.38 0.02 0.02) = 53.868% kept HA CYS 50 - HD2 PRO 93 6.20 +/- 0.86 45.328% * 13.0143% (0.35 0.02 0.02) = 43.136% kept HA TRP 49 - HD2 PRO 93 10.21 +/- 1.07 2.111% * 18.3659% (0.50 0.02 0.02) = 2.835% kept HA CYS 21 - HD2 PRO 93 18.88 +/- 0.52 0.051% * 23.1925% (0.63 0.02 0.02) = 0.086% HA ALA 20 - HD2 PRO 93 16.27 +/- 0.54 0.124% * 4.6825% (0.13 0.02 0.02) = 0.043% HA LYS+ 102 - HD2 PRO 93 22.69 +/- 0.26 0.017% * 26.6778% (0.72 0.02 0.02) = 0.032% Distance limit 4.06 A violated in 19 structures by 1.20 A, eliminated. Peak unassigned. Peak 3020 (1.43, 3.58, 50.24 ppm): 13 chemical-shift based assignments, quality = 0.687, support = 2.0, residual support = 5.32: QB ALA 110 - HD2 PRO 93 3.31 +/- 0.48 99.779% * 92.9394% (0.69 2.00 5.32) = 99.999% kept QB ALA 61 - HD2 PRO 93 12.79 +/- 0.68 0.037% * 0.9803% (0.72 0.02 0.02) = 0.000% HB3 LEU 115 - HD2 PRO 93 10.48 +/- 0.91 0.110% * 0.1721% (0.13 0.02 0.02) = 0.000% HG LEU 80 - HD2 PRO 93 16.03 +/- 0.81 0.010% * 0.9482% (0.70 0.02 0.02) = 0.000% HB2 LEU 80 - HD2 PRO 93 14.57 +/- 1.09 0.019% * 0.4782% (0.35 0.02 0.02) = 0.000% HB3 LYS+ 74 - HD2 PRO 93 14.08 +/- 0.53 0.022% * 0.3032% (0.22 0.02 0.02) = 0.000% QG LYS+ 66 - HD2 PRO 93 17.91 +/- 0.94 0.005% * 0.7867% (0.58 0.02 0.02) = 0.000% HG LEU 73 - HD2 PRO 93 17.55 +/- 0.44 0.006% * 0.5959% (0.44 0.02 0.02) = 0.000% HD3 LYS+ 121 - HD2 PRO 93 17.67 +/- 1.06 0.006% * 0.3351% (0.25 0.02 0.02) = 0.000% HG12 ILE 19 - HD2 PRO 93 21.26 +/- 0.49 0.002% * 0.8811% (0.65 0.02 0.02) = 0.000% HB3 LEU 67 - HD2 PRO 93 21.92 +/- 1.56 0.002% * 0.9294% (0.69 0.02 0.02) = 0.000% HG LEU 40 - HD2 PRO 93 20.42 +/- 0.63 0.002% * 0.1721% (0.13 0.02 0.02) = 0.000% HG2 LYS+ 102 - HD2 PRO 93 24.62 +/- 1.47 0.001% * 0.4782% (0.35 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.05 A, kept. Peak 3021 (1.42, 3.34, 50.24 ppm): 24 chemical-shift based assignments, quality = 0.627, support = 1.28, residual support = 7.79: QB ALA 110 - HD3 PRO 93 4.10 +/- 0.34 52.149% * 56.5882% (0.78 0.75 5.32) = 78.450% kept HB3 LEU 67 - HD3 PRO 68 4.54 +/- 0.21 28.744% * 25.7938% (0.08 3.42 18.31) = 19.710% kept QG LYS+ 66 - HD3 PRO 68 5.44 +/- 1.09 18.415% * 3.7388% (0.05 0.78 0.02) = 1.830% kept QB ALA 61 - HD3 PRO 93 12.48 +/- 0.63 0.062% * 1.1254% (0.58 0.02 0.02) = 0.002% HB2 LEU 80 - HD3 PRO 93 13.85 +/- 1.15 0.039% * 1.6456% (0.85 0.02 0.02) = 0.002% HB3 LYS+ 74 - HD3 PRO 93 13.28 +/- 0.53 0.045% * 1.3930% (0.72 0.02 0.02) = 0.002% QB ALA 61 - HD3 PRO 68 9.81 +/- 0.60 0.274% * 0.2003% (0.10 0.02 0.02) = 0.001% HG LEU 80 - HD3 PRO 93 15.36 +/- 0.84 0.019% * 1.4531% (0.75 0.02 0.02) = 0.001% HD3 LYS+ 121 - HD3 PRO 68 14.33 +/- 2.42 0.053% * 0.2586% (0.13 0.02 0.02) = 0.000% HG12 ILE 19 - HD3 PRO 68 13.82 +/- 0.58 0.035% * 0.2858% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 121 - HD3 PRO 93 18.89 +/- 1.13 0.005% * 1.4531% (0.75 0.02 0.02) = 0.000% QB LEU 98 - HD3 PRO 93 18.31 +/- 0.14 0.006% * 0.9153% (0.47 0.02 0.02) = 0.000% HG12 ILE 19 - HD3 PRO 93 20.73 +/- 0.53 0.003% * 1.6059% (0.83 0.02 0.02) = 0.000% QB LEU 98 - HD3 PRO 68 14.54 +/- 0.96 0.027% * 0.1629% (0.08 0.02 0.02) = 0.000% QG LYS+ 66 - HD3 PRO 93 18.19 +/- 0.86 0.007% * 0.5369% (0.28 0.02 0.02) = 0.000% QB ALA 12 - HD3 PRO 68 14.47 +/- 1.96 0.042% * 0.0861% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 74 - HD3 PRO 68 16.70 +/- 0.87 0.011% * 0.2479% (0.13 0.02 0.02) = 0.000% HG LEU 73 - HD3 PRO 93 17.45 +/- 0.42 0.008% * 0.3047% (0.16 0.02 0.02) = 0.000% HG LEU 73 - HD3 PRO 68 13.42 +/- 0.94 0.042% * 0.0542% (0.03 0.02 0.02) = 0.000% QB ALA 110 - HD3 PRO 68 17.90 +/- 1.16 0.008% * 0.2686% (0.14 0.02 0.02) = 0.000% HB3 LEU 67 - HD3 PRO 93 22.18 +/- 1.40 0.002% * 0.8468% (0.44 0.02 0.02) = 0.000% HG LEU 80 - HD3 PRO 68 23.36 +/- 1.19 0.001% * 0.2586% (0.13 0.02 0.02) = 0.000% HB2 LEU 80 - HD3 PRO 68 23.89 +/- 0.92 0.001% * 0.2929% (0.15 0.02 0.02) = 0.000% QB ALA 12 - HD3 PRO 93 27.05 +/- 1.76 0.001% * 0.4837% (0.25 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.09 A, kept. Peak 3022 (0.65, 3.95, 72.97 ppm): 1 chemical-shift based assignment, quality = 0.285, support = 2.0, residual support = 5.5: QG2 ILE 89 - HB THR 94 3.28 +/- 0.24 100.000% *100.0000% (0.28 2.00 5.50) = 100.000% kept Distance limit 3.21 A violated in 0 structures by 0.15 A, kept. Peak 3023 (0.10, 3.95, 72.97 ppm): 3 chemical-shift based assignments, quality = 0.771, support = 2.0, residual support = 5.5: QD1 ILE 89 - HB THR 94 3.23 +/- 0.33 98.868% * 98.9959% (0.77 2.00 5.50) = 99.992% kept QG2 VAL 83 - HB THR 94 6.96 +/- 0.45 1.066% * 0.7366% (0.57 0.02 0.02) = 0.008% QD2 LEU 31 - HB THR 94 11.09 +/- 0.35 0.067% * 0.2674% (0.21 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.02 A, kept. Peak 3024 (3.06, 3.95, 72.97 ppm): 3 chemical-shift based assignments, quality = 0.806, support = 2.96, residual support = 27.2: T HB2 PHE 45 - HB THR 94 2.74 +/- 0.42 99.967% * 99.8423% (0.81 10.00 2.96 27.16) = 100.000% kept QE LYS+ 111 - HB THR 94 11.78 +/- 0.43 0.022% * 0.1032% (0.83 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - HB THR 94 12.85 +/- 0.83 0.011% * 0.0544% (0.44 1.00 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 3025 (5.59, 3.95, 72.97 ppm): 1 chemical-shift based assignment, quality = 0.146, support = 0.02, residual support = 0.02: HA LEU 73 - HB THR 94 12.94 +/- 0.47 100.000% *100.0000% (0.15 0.02 0.02) = 100.000% kept Distance limit 2.88 A violated in 20 structures by 10.07 A, eliminated. Peak unassigned. Peak 3026 (8.03, 3.95, 72.97 ppm): 3 chemical-shift based assignments, quality = 0.833, support = 3.08, residual support = 25.3: O HN THR 94 - HB THR 94 2.58 +/- 0.16 99.971% * 99.3309% (0.83 3.08 25.30) = 100.000% kept HN GLU- 79 - HB THR 94 12.11 +/- 0.59 0.010% * 0.4695% (0.61 0.02 0.02) = 0.000% HN SER 85 - HB THR 94 10.99 +/- 0.56 0.019% * 0.1996% (0.26 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 3027 (8.74, 3.95, 72.97 ppm): 2 chemical-shift based assignments, quality = 0.806, support = 3.3, residual support = 27.2: HN PHE 45 - HB THR 94 4.10 +/- 0.27 93.371% * 99.4994% (0.81 3.30 27.16) = 99.964% kept HN ALA 110 - HB THR 94 6.50 +/- 0.44 6.629% * 0.5006% (0.67 0.02 0.02) = 0.036% Distance limit 4.07 A violated in 0 structures by 0.12 A, kept. Peak 3028 (5.61, 1.19, 21.81 ppm): 1 chemical-shift based assignment, quality = 0.411, support = 0.02, residual support = 0.02: HA LYS+ 106 - QG2 THR 94 4.85 +/- 0.28 100.000% *100.0000% (0.41 0.02 0.02) = 100.000% kept Distance limit 3.36 A violated in 20 structures by 1.49 A, eliminated. Peak unassigned. Peak 3030 (9.88, 1.19, 21.81 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 3.97, residual support = 14.2: HN PHE 95 - QG2 THR 94 2.16 +/- 0.18 100.000% *100.0000% (0.97 3.97 14.21) = 100.000% kept Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 3031 (4.33, 5.96, 55.53 ppm): 6 chemical-shift based assignments, quality = 0.568, support = 0.0198, residual support = 0.0198: HA PHE 59 - HA PHE 95 9.71 +/- 0.59 63.249% * 8.2742% (0.25 0.02 0.02) = 37.038% kept HA TRP 87 - HA PHE 95 12.08 +/- 0.28 17.259% * 25.3593% (0.76 0.02 0.02) = 30.976% kept HA LEU 104 - HA PHE 95 12.55 +/- 0.18 13.606% * 27.7167% (0.84 0.02 0.02) = 26.690% kept HA ASP- 86 - HA PHE 95 14.87 +/- 0.29 4.979% * 12.4539% (0.38 0.02 0.02) = 4.389% kept HA GLU- 14 - HA PHE 95 20.76 +/- 1.34 0.721% * 14.8769% (0.45 0.02 0.02) = 0.759% HA ALA 12 - HA PHE 95 26.35 +/- 1.92 0.186% * 11.3190% (0.34 0.02 0.02) = 0.149% Distance limit 3.40 A violated in 20 structures by 5.58 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 2.54 +/- 0.48 99.968% * 99.8140% (0.87 3.44 73.54) = 100.000% kept HN ALA 47 - HA PHE 95 10.52 +/- 0.34 0.032% * 0.1860% (0.28 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 3033 (9.33, 5.96, 55.53 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 4.0, residual support = 12.0: O HN MET 96 - HA PHE 95 2.32 +/- 0.02 99.992% * 99.8765% (0.80 4.00 11.99) = 100.000% kept HN PHE 72 - HA PHE 95 11.10 +/- 0.27 0.008% * 0.1235% (0.20 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 3034 (9.89, 5.96, 55.53 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 4.33, residual support = 73.5: O HN PHE 95 - HA PHE 95 2.93 +/- 0.00 100.000% *100.0000% (0.53 4.33 73.54) = 100.000% kept Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 3035 (7.03, 3.20, 40.96 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 3.0, residual support = 73.5: O QD PHE 95 - HB2 PHE 95 2.38 +/- 0.13 99.993% * 99.7868% (0.87 3.00 73.54) = 100.000% kept HN ALA 47 - HB2 PHE 95 12.01 +/- 0.51 0.007% * 0.2132% (0.28 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 3036 (7.03, 2.54, 40.96 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 3.31, residual support = 73.5: O QD PHE 95 - HB3 PHE 95 2.55 +/- 0.17 99.992% * 99.8068% (0.87 3.31 73.54) = 100.000% kept HN ALA 47 - HB3 PHE 95 12.37 +/- 0.45 0.008% * 0.1932% (0.28 0.02 0.02) = 0.000% Distance limit 3.15 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 3.60 +/- 0.10 100.000% *100.0000% (0.53 4.20 73.54) = 100.000% kept Distance limit 3.68 A violated in 0 structures by 0.01 A, kept. Peak 3038 (9.89, 3.20, 40.96 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 3.87, residual support = 73.5: O HN PHE 95 - HB2 PHE 95 2.44 +/- 0.15 100.000% *100.0000% (0.53 3.87 73.54) = 100.000% kept Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 3039 (1.14, 2.54, 40.96 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 1.74, residual support = 45.6: QG2 VAL 107 - HB3 PHE 95 4.23 +/- 0.25 95.883% * 95.9779% (0.84 1.74 45.57) = 99.972% kept HG13 ILE 119 - HB3 PHE 95 8.22 +/- 0.95 2.330% * 0.5441% (0.41 0.02 0.02) = 0.014% HG2 LYS+ 121 - HB3 PHE 95 10.57 +/- 0.65 0.448% * 1.2974% (0.98 0.02 0.02) = 0.006% HG13 ILE 103 - HB3 PHE 95 9.06 +/- 0.52 1.128% * 0.4968% (0.38 0.02 0.02) = 0.006% QB ALA 20 - HB3 PHE 95 12.98 +/- 0.52 0.124% * 1.1870% (0.90 0.02 0.02) = 0.002% HB3 LEU 31 - HB3 PHE 95 13.79 +/- 0.53 0.086% * 0.4968% (0.38 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 6 structures by 0.44 A, kept. Peak 3040 (0.60, 2.54, 40.96 ppm): 7 chemical-shift based assignments, quality = 0.566, support = 1.68, residual support = 4.32: QD1 LEU 63 - HB3 PHE 95 3.72 +/- 0.33 96.301% * 91.7942% (0.57 1.69 4.33) = 99.937% kept QD2 LEU 115 - HB3 PHE 95 7.43 +/- 0.64 2.396% * 1.7249% (0.90 0.02 0.67) = 0.047% QD1 LEU 104 - HB3 PHE 95 9.65 +/- 0.54 0.379% * 1.9233% (1.00 0.02 0.02) = 0.008% QD1 LEU 73 - HB3 PHE 95 9.98 +/- 0.73 0.308% * 1.0889% (0.57 0.02 0.02) = 0.004% QG2 ILE 89 - HB3 PHE 95 9.14 +/- 0.20 0.474% * 0.2968% (0.15 0.02 0.02) = 0.002% QG1 VAL 83 - HB3 PHE 95 12.03 +/- 0.39 0.094% * 1.3966% (0.73 0.02 0.02) = 0.001% QD2 LEU 80 - HB3 PHE 95 13.50 +/- 0.50 0.046% * 1.7754% (0.92 0.02 0.02) = 0.001% Distance limit 3.57 A violated in 2 structures by 0.22 A, kept. Peak 3041 (0.38, 2.54, 40.96 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 0.75, residual support = 1.49: QG1 VAL 42 - HB3 PHE 95 4.03 +/- 0.21 98.545% * 93.8162% (0.65 0.75 1.49) = 99.968% kept QB ALA 64 - HB3 PHE 95 8.87 +/- 0.68 1.043% * 2.0347% (0.53 0.02 0.02) = 0.023% QB ALA 47 - HB3 PHE 95 11.68 +/- 0.39 0.180% * 2.9555% (0.76 0.02 0.02) = 0.006% HG2 LYS+ 112 - HB3 PHE 95 11.20 +/- 0.72 0.232% * 1.1936% (0.31 0.02 0.02) = 0.003% Distance limit 3.58 A violated in 3 structures by 0.46 A, kept. Peak 3042 (1.13, 3.20, 40.96 ppm): 7 chemical-shift based assignments, quality = 0.341, support = 3.6, residual support = 45.6: QG2 VAL 107 - HB2 PHE 95 3.05 +/- 0.33 99.614% * 94.2681% (0.34 3.60 45.57) = 99.995% kept HG13 ILE 119 - HB2 PHE 95 8.71 +/- 1.06 0.267% * 1.3784% (0.90 0.02 0.02) = 0.004% HG2 LYS+ 121 - HB2 PHE 95 10.90 +/- 0.55 0.062% * 0.8701% (0.57 0.02 0.02) = 0.001% QB ALA 20 - HB2 PHE 95 13.80 +/- 0.51 0.013% * 1.4188% (0.92 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB2 PHE 95 12.13 +/- 0.99 0.031% * 0.4273% (0.28 0.02 0.02) = 0.000% HB3 LEU 31 - HB2 PHE 95 15.04 +/- 0.55 0.008% * 1.3332% (0.87 0.02 0.02) = 0.000% QG1 VAL 24 - HB2 PHE 95 16.34 +/- 0.99 0.005% * 0.3042% (0.20 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 3043 (2.40, 3.20, 40.96 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 4.31, residual support = 45.6: T HB VAL 107 - HB2 PHE 95 1.83 +/- 0.10 99.988% * 99.6841% (0.80 10.00 4.31 45.57) = 100.000% kept HB3 PHE 45 - HB2 PHE 95 9.11 +/- 0.44 0.007% * 0.0467% (0.38 1.00 0.02 1.89) = 0.000% QE LYS+ 112 - HB2 PHE 95 9.87 +/- 0.67 0.005% * 0.0467% (0.38 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HB2 PHE 95 17.43 +/- 0.48 0.000% * 0.0855% (0.69 1.00 0.02 0.02) = 0.000% QG GLN 32 - HB2 PHE 95 19.06 +/- 0.67 0.000% * 0.1178% (0.95 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HB2 PHE 95 18.48 +/- 0.64 0.000% * 0.0192% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 3044 (0.10, 1.19, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 0.75, residual support = 5.5: QD1 ILE 89 - QG2 THR 94 2.95 +/- 0.37 98.491% * 97.3666% (0.92 0.75 5.50) = 99.972% kept QG2 VAL 83 - QG2 THR 94 6.12 +/- 0.46 1.342% * 1.9321% (0.69 0.02 0.02) = 0.027% QD2 LEU 31 - QG2 THR 94 8.75 +/- 0.34 0.167% * 0.7014% (0.25 0.02 0.02) = 0.001% Distance limit 3.00 A violated in 0 structures by 0.13 A, kept. Peak 3045 (5.63, 5.31, 54.03 ppm): 1 chemical-shift based assignment, quality = 0.972, support = 1.08, residual support = 2.15: T HA LYS+ 106 - HA MET 96 2.70 +/- 0.41 100.000% *100.0000% (0.97 10.00 1.08 2.15) = 100.000% kept Distance limit 3.22 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 = 45.9: O HN PHE 97 - HA MET 96 2.24 +/- 0.03 99.991% * 99.5705% (0.88 6.07 45.86) = 100.000% kept HN LEU 115 - HA MET 96 10.95 +/- 0.46 0.008% * 0.3278% (0.88 0.02 0.02) = 0.000% HN ASP- 113 - HA MET 96 14.68 +/- 0.37 0.001% * 0.1016% (0.27 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 3047 (9.31, 5.31, 54.03 ppm): 1 chemical-shift based assignment, quality = 0.634, support = 4.09, residual support = 115.5: O HN MET 96 - HA MET 96 2.91 +/- 0.01 100.000% *100.0000% (0.63 4.09 115.54) = 100.000% kept Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 3048 (6.70, 2.21, 36.87 ppm): 3 chemical-shift based assignments, quality = 0.487, support = 1.98, residual support = 9.87: T QE PHE 45 - HB2 MET 96 3.36 +/- 0.30 99.369% * 98.3001% (0.49 10.00 1.98 9.87) = 99.997% kept T HZ PHE 72 - HB2 MET 96 11.02 +/- 1.39 0.120% * 1.5597% (0.76 10.00 0.02 0.02) = 0.002% QD PHE 72 - HB2 MET 96 8.40 +/- 0.80 0.512% * 0.1402% (0.69 1.00 0.02 0.02) = 0.001% Distance limit 3.67 A violated in 0 structures by 0.02 A, kept. Peak 3049 (8.39, 2.21, 36.87 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 6.07, residual support = 45.9: HN PHE 97 - HB2 MET 96 4.06 +/- 0.08 99.802% * 99.4519% (0.92 6.07 45.86) = 100.000% kept HN LEU 115 - HB2 MET 96 13.34 +/- 0.38 0.081% * 0.3274% (0.92 0.02 0.02) = 0.000% HN ASN 35 - HB2 MET 96 12.58 +/- 0.32 0.115% * 0.0480% (0.14 0.02 0.02) = 0.000% HN ALA 12 - HB2 MET 96 27.18 +/- 2.17 0.001% * 0.1727% (0.49 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.25 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 2.82 +/- 0.07 100.000% *100.0000% (0.65 4.06 115.54) = 100.000% kept Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 3051 (6.72, 1.93, 36.87 ppm): 2 chemical-shift based assignments, quality = 0.621, support = 0.02, residual support = 0.02: HZ PHE 72 - HB3 MET 96 12.15 +/- 1.45 19.479% * 81.6578% (0.99 0.02 0.02) = 51.853% kept QD PHE 72 - HB3 MET 96 9.44 +/- 0.77 80.521% * 18.3422% (0.22 0.02 0.02) = 48.147% kept Distance limit 3.53 A violated in 20 structures by 5.57 A, eliminated. Peak unassigned. Peak 3052 (9.31, 1.93, 36.87 ppm): 1 chemical-shift based assignment, quality = 0.647, support = 3.97, residual support = 115.5: O HN MET 96 - HB3 MET 96 2.96 +/- 0.09 100.000% *100.0000% (0.65 3.97 115.54) = 100.000% kept Distance limit 3.52 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 2.37 +/- 0.37 99.724% * 94.5898% (0.73 2.00 16.41) = 99.998% kept QG1 VAL 41 - HB2 MET 96 7.17 +/- 0.24 0.188% * 0.6853% (0.53 0.02 0.02) = 0.001% QD2 LEU 104 - HB2 MET 96 9.06 +/- 0.30 0.047% * 1.0431% (0.80 0.02 0.02) = 0.001% QG2 THR 46 - HB2 MET 96 10.58 +/- 0.49 0.018% * 1.2768% (0.98 0.02 0.02) = 0.000% QG2 VAL 18 - HB2 MET 96 10.70 +/- 0.61 0.016% * 1.2025% (0.92 0.02 0.02) = 0.000% QD1 ILE 19 - HB2 MET 96 12.35 +/- 0.45 0.007% * 1.2025% (0.92 0.02 0.02) = 0.000% Distance limit 3.82 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 = 0.874, support = 0.02, residual support = 0.02: QD2 LEU 31 - HB2 MET 96 6.18 +/- 0.45 52.391% * 36.4416% (0.92 0.02 0.02) = 56.134% kept QG2 VAL 83 - HB2 MET 96 7.19 +/- 0.42 21.550% * 36.4416% (0.92 0.02 0.02) = 23.089% kept QD1 ILE 89 - HB2 MET 96 7.03 +/- 0.47 26.060% * 27.1168% (0.69 0.02 0.02) = 20.777% kept Distance limit 3.77 A violated in 20 structures by 1.73 A, eliminated. Peak unassigned. Peak 3055 (0.10, 1.93, 36.87 ppm): 2 chemical-shift based assignments, quality = 0.681, support = 0.02, residual support = 0.02: T QD1 ILE 89 - HB3 MET 96 5.82 +/- 0.37 72.186% * 94.3530% (0.69 10.00 0.02 0.02) = 97.746% kept QG2 VAL 83 - HB3 MET 96 6.92 +/- 0.41 27.814% * 5.6470% (0.41 1.00 0.02 0.02) = 2.254% kept Distance limit 3.77 A violated in 20 structures by 1.72 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 = 45.9: HN PHE 97 - HG2 MET 96 3.18 +/- 0.61 99.809% * 99.1286% (0.92 5.60 45.86) = 100.000% kept HN LEU 115 - HB2 PRO 52 10.96 +/- 0.87 0.126% * 0.1041% (0.27 0.02 0.02) = 0.000% HN LEU 115 - HG2 MET 96 13.40 +/- 0.87 0.026% * 0.3543% (0.92 0.02 0.02) = 0.000% HN ASN 35 - HG2 MET 96 13.49 +/- 0.90 0.034% * 0.0519% (0.14 0.02 0.02) = 0.000% HN PHE 97 - HB2 PRO 52 17.89 +/- 0.67 0.005% * 0.1041% (0.27 0.02 0.02) = 0.000% HN ALA 12 - HG2 MET 96 29.41 +/- 2.20 0.000% * 0.1868% (0.49 0.02 0.02) = 0.000% HN ALA 12 - HB2 PRO 52 35.20 +/- 2.43 0.000% * 0.0549% (0.14 0.02 0.02) = 0.000% HN ASN 35 - HB2 PRO 52 28.91 +/- 1.05 0.000% * 0.0153% (0.04 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.01 A, kept. Peak 3057 (8.40, 2.47, 32.67 ppm): 3 chemical-shift based assignments, quality = 0.544, support = 6.04, residual support = 45.9: HN PHE 97 - HG3 MET 96 3.06 +/- 0.46 99.982% * 99.5682% (0.54 6.04 45.86) = 100.000% kept HN LEU 115 - HG3 MET 96 13.81 +/- 0.61 0.015% * 0.3296% (0.54 0.02 0.02) = 0.000% HN ASP- 113 - HG3 MET 96 17.54 +/- 0.57 0.004% * 0.1022% (0.17 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.01 A, kept. Peak 3058 (1.19, 2.61, 32.67 ppm): 12 chemical-shift based assignments, quality = 0.316, support = 2.23, residual support = 8.71: HG13 ILE 103 - HG2 MET 96 3.33 +/- 0.48 89.072% * 48.0322% (0.25 2.39 9.43) = 91.047% kept QG2 THR 94 - HG2 MET 96 5.32 +/- 0.51 9.228% * 45.5477% (0.99 0.57 1.32) = 8.945% kept HG3 LYS+ 111 - HB2 PRO 52 7.58 +/- 1.05 1.145% * 0.0729% (0.05 0.02 0.02) = 0.002% HB3 LYS+ 112 - HB2 PRO 52 10.44 +/- 1.47 0.168% * 0.4633% (0.29 0.02 0.02) = 0.002% QG2 THR 94 - HB2 PRO 52 10.14 +/- 0.76 0.153% * 0.4684% (0.29 0.02 0.02) = 0.002% HD2 LYS+ 112 - HB2 PRO 52 10.52 +/- 1.64 0.164% * 0.4100% (0.25 0.02 0.02) = 0.001% HB3 LEU 71 - HG2 MET 96 12.02 +/- 1.01 0.050% * 1.2883% (0.80 0.02 0.02) = 0.001% HB3 LYS+ 112 - HG2 MET 96 18.55 +/- 0.83 0.004% * 1.5770% (0.98 0.02 0.02) = 0.000% HD2 LYS+ 112 - HG2 MET 96 19.86 +/- 0.62 0.002% * 1.3956% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG2 MET 96 15.67 +/- 0.91 0.010% * 0.2482% (0.15 0.02 0.02) = 0.000% HB3 LEU 71 - HB2 PRO 52 24.36 +/- 1.10 0.001% * 0.3784% (0.24 0.02 0.02) = 0.000% HG13 ILE 103 - HB2 PRO 52 20.53 +/- 0.60 0.002% * 0.1179% (0.07 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.01 A, kept. Peak 3059 (0.98, 2.61, 32.67 ppm): 16 chemical-shift based assignments, quality = 0.78, support = 2.54, residual support = 9.43: QG2 ILE 103 - HG2 MET 96 4.12 +/- 0.67 31.928% * 71.6871% (1.00 2.88 9.43) = 57.358% kept QD1 ILE 103 - HG2 MET 96 3.56 +/- 0.54 67.012% * 25.3863% (0.49 2.09 9.43) = 42.631% kept QD2 LEU 40 - HG2 MET 96 7.76 +/- 0.67 0.707% * 0.4724% (0.95 0.02 0.02) = 0.008% QD1 LEU 67 - HG2 MET 96 12.32 +/- 1.92 0.064% * 0.4819% (0.97 0.02 0.02) = 0.001% HB VAL 75 - HG2 MET 96 10.34 +/- 0.79 0.127% * 0.1874% (0.38 0.02 0.02) = 0.001% QD2 LEU 71 - HG2 MET 96 11.85 +/- 0.93 0.057% * 0.3029% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG2 MET 96 14.74 +/- 0.45 0.014% * 0.4950% (0.99 0.02 0.02) = 0.000% QG2 ILE 119 - HG2 MET 96 13.17 +/- 0.66 0.025% * 0.1541% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB2 PRO 52 14.43 +/- 1.12 0.019% * 0.1454% (0.29 0.02 0.02) = 0.000% QG2 ILE 103 - HB2 PRO 52 17.11 +/- 0.52 0.005% * 0.1464% (0.29 0.02 0.02) = 0.000% HB VAL 75 - HB2 PRO 52 15.41 +/- 1.62 0.014% * 0.0551% (0.11 0.02 0.02) = 0.000% QD1 LEU 67 - HB2 PRO 52 18.38 +/- 1.75 0.005% * 0.1416% (0.28 0.02 0.02) = 0.000% QG2 ILE 119 - HB2 PRO 52 14.97 +/- 0.82 0.013% * 0.0453% (0.09 0.02 0.02) = 0.000% QD2 LEU 40 - HB2 PRO 52 19.64 +/- 0.81 0.003% * 0.1388% (0.28 0.02 0.02) = 0.000% QD1 ILE 103 - HB2 PRO 52 17.59 +/- 0.71 0.005% * 0.0714% (0.14 0.02 0.02) = 0.000% QD2 LEU 71 - HB2 PRO 52 20.94 +/- 0.83 0.002% * 0.0890% (0.18 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 3060 (1.37, 2.47, 32.67 ppm): 14 chemical-shift based assignments, quality = 0.238, support = 0.368, residual support = 0.42: HG LEU 98 - HG3 MET 96 3.43 +/- 0.68 72.011% * 20.8676% (0.25 0.24 0.36) = 74.971% kept QB LEU 98 - HG3 MET 96 4.76 +/- 0.38 10.043% * 42.4237% (0.14 0.89 0.36) = 21.257% kept HG3 LYS+ 106 - HG3 MET 96 5.00 +/- 0.95 17.011% * 4.2709% (0.61 0.02 2.15) = 3.625% kept HB VAL 42 - HG3 MET 96 7.82 +/- 0.48 0.508% * 3.8388% (0.54 0.02 0.02) = 0.097% HG3 LYS+ 102 - HG3 MET 96 10.74 +/- 0.76 0.087% * 4.1309% (0.59 0.02 0.02) = 0.018% HB3 LEU 73 - HG3 MET 96 11.56 +/- 0.87 0.051% * 4.0491% (0.57 0.02 0.02) = 0.010% HB3 ASP- 44 - HG3 MET 96 9.54 +/- 0.31 0.182% * 0.8471% (0.12 0.02 0.02) = 0.008% QB ALA 84 - HG3 MET 96 12.03 +/- 0.46 0.049% * 2.2520% (0.32 0.02 0.02) = 0.006% HB3 PRO 93 - HG3 MET 96 12.95 +/- 0.40 0.031% * 2.4234% (0.34 0.02 0.02) = 0.004% HG3 LYS+ 33 - HG3 MET 96 14.81 +/- 0.75 0.012% * 3.5753% (0.51 0.02 0.02) = 0.002% HB2 LYS+ 112 - HG3 MET 96 18.99 +/- 0.67 0.003% * 4.2425% (0.60 0.02 0.02) = 0.001% QB ALA 124 - HG3 MET 96 15.72 +/- 0.68 0.009% * 1.3211% (0.19 0.02 0.02) = 0.001% HG3 LYS+ 65 - HG3 MET 96 19.46 +/- 0.65 0.002% * 3.8388% (0.54 0.02 0.02) = 0.000% QB ALA 12 - HG3 MET 96 23.22 +/- 1.48 0.001% * 1.9190% (0.27 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.02 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 3061 (1.19, 2.47, 32.67 ppm): 6 chemical-shift based assignments, quality = 0.174, support = 2.33, residual support = 9.02: HG13 ILE 103 - HG3 MET 96 3.11 +/- 0.54 96.687% * 33.8498% (0.15 1.00 2.40 9.43) = 94.934% kept QG2 THR 94 - HG3 MET 96 5.83 +/- 0.37 3.224% * 54.1436% (0.60 1.00 0.97 1.32) = 5.064% kept HB3 LEU 71 - HG3 MET 96 11.21 +/- 0.63 0.079% * 0.9062% (0.49 1.00 0.02 0.02) = 0.002% T HD2 LYS+ 112 - HG3 MET 96 20.18 +/- 0.79 0.002% * 9.8166% (0.53 10.00 0.02 0.02) = 0.000% HB3 LYS+ 112 - HG3 MET 96 18.93 +/- 0.69 0.003% * 1.1093% (0.59 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG3 MET 96 16.31 +/- 0.70 0.006% * 0.1746% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.01 A, kept. Peak 3062 (0.98, 2.47, 32.67 ppm): 8 chemical-shift based assignments, quality = 0.479, support = 2.56, residual support = 9.43: QG2 ILE 103 - HG3 MET 96 4.26 +/- 0.62 33.121% * 72.4844% (0.61 2.89 9.43) = 59.374% kept QD1 ILE 103 - HG3 MET 96 3.77 +/- 0.63 64.618% * 25.4060% (0.30 2.07 9.43) = 40.601% kept QD2 LEU 40 - HG3 MET 96 7.19 +/- 0.53 1.746% * 0.4760% (0.57 0.02 0.02) = 0.021% QD1 LEU 67 - HG3 MET 96 11.81 +/- 1.61 0.113% * 0.4856% (0.59 0.02 0.02) = 0.001% HB VAL 75 - HG3 MET 96 10.33 +/- 0.80 0.216% * 0.1889% (0.23 0.02 0.02) = 0.001% QD2 LEU 71 - HG3 MET 96 11.23 +/- 0.58 0.121% * 0.3052% (0.37 0.02 0.02) = 0.001% HG3 LYS+ 74 - HG3 MET 96 14.60 +/- 0.41 0.023% * 0.4987% (0.60 0.02 0.02) = 0.000% QG2 ILE 119 - HG3 MET 96 13.08 +/- 0.57 0.042% * 0.1553% (0.19 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.09 A, kept. Peak 3063 (9.70, 5.36, 56.63 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 3.47, residual support = 11.0: O HN LEU 98 - HA PHE 97 2.20 +/- 0.00 100.000% *100.0000% (0.80 3.47 11.01) = 100.000% kept Distance limit 2.65 A violated in 0 structures by 0.00 A, kept. Peak 3064 (8.40, 5.36, 56.63 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 4.73, residual support = 62.6: O HN PHE 97 - HA PHE 97 2.93 +/- 0.01 99.981% * 99.4495% (0.90 4.73 62.61) = 100.000% kept HN LEU 115 - HA PHE 97 12.69 +/- 0.42 0.016% * 0.4202% (0.90 0.02 0.02) = 0.000% HN ASP- 113 - HA PHE 97 16.68 +/- 0.31 0.003% * 0.1303% (0.28 0.02 0.02) = 0.000% Distance limit 3.71 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 2.30 +/- 0.03 99.994% * 99.9164% (0.45 10.00 2.44 62.61) = 100.000% kept HZ3 TRP 87 - HB2 PHE 97 11.56 +/- 0.43 0.006% * 0.0836% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 3066 (7.80, 2.99, 40.60 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 7.36, residual support = 57.6: HN ASP- 105 - HB2 PHE 97 2.05 +/- 0.19 100.000% * 99.8924% (0.95 7.36 57.56) = 100.000% kept HN ALA 88 - HB2 PHE 97 17.51 +/- 0.43 0.000% * 0.1076% (0.38 0.02 0.02) = 0.000% Distance limit 3.36 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 2.45 +/- 0.28 99.984% * 99.4617% (0.90 4.84 62.61) = 100.000% kept HN LEU 115 - HB2 PHE 97 11.00 +/- 0.48 0.014% * 0.4109% (0.90 0.02 0.02) = 0.000% HN ASP- 113 - HB2 PHE 97 14.86 +/- 0.40 0.002% * 0.1274% (0.28 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 3068 (1.86, 2.99, 40.60 ppm): 13 chemical-shift based assignments, quality = 0.991, support = 3.76, residual support = 57.5: T HB3 ASP- 105 - HB2 PHE 97 3.11 +/- 0.38 93.094% * 98.4773% (0.99 10.00 3.76 57.56) = 99.956% kept T QB LYS+ 106 - HB2 PHE 97 5.19 +/- 0.41 4.905% * 0.7956% (0.80 10.00 0.02 10.40) = 0.043% HB ILE 103 - HB2 PHE 97 7.27 +/- 0.40 0.755% * 0.0994% (1.00 1.00 0.02 1.22) = 0.001% HG12 ILE 103 - HB2 PHE 97 6.86 +/- 0.55 1.152% * 0.0197% (0.20 1.00 0.02 1.22) = 0.000% HG3 PRO 68 - HB2 PHE 97 14.82 +/- 2.59 0.019% * 0.0991% (1.00 1.00 0.02 0.02) = 0.000% HG LEU 123 - HB2 PHE 97 11.75 +/- 0.64 0.038% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 PHE 97 14.70 +/- 0.42 0.010% * 0.0940% (0.95 1.00 0.02 0.02) = 0.000% HB ILE 56 - HB2 PHE 97 14.41 +/- 0.69 0.012% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB2 PHE 97 14.96 +/- 0.54 0.010% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 PHE 97 18.21 +/- 1.05 0.003% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 PHE 97 21.08 +/- 0.75 0.001% * 0.0891% (0.90 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 PHE 97 20.77 +/- 0.45 0.001% * 0.0830% (0.84 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 PHE 97 21.58 +/- 0.92 0.001% * 0.0991% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 3069 (1.01, 2.99, 40.60 ppm): 8 chemical-shift based assignments, quality = 0.308, support = 4.7, residual support = 18.5: T HB2 LEU 104 - HB2 PHE 97 3.14 +/- 0.43 80.239% * 88.7261% (0.31 10.00 4.73 18.80) = 98.154% kept QG2 ILE 103 - HB2 PHE 97 4.39 +/- 0.40 12.659% * 10.5144% (0.25 1.00 2.93 1.22) = 1.835% kept QD2 LEU 40 - HB2 PHE 97 4.92 +/- 0.48 6.264% * 0.1079% (0.38 1.00 0.02 0.75) = 0.009% QD1 ILE 119 - HB2 PHE 97 9.53 +/- 0.51 0.152% * 0.1744% (0.61 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HB2 PHE 97 9.41 +/- 2.31 0.269% * 0.0981% (0.34 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HB2 PHE 97 8.05 +/- 0.32 0.397% * 0.0569% (0.20 1.00 0.02 0.02) = 0.000% HB VAL 75 - HB2 PHE 97 13.82 +/- 0.81 0.015% * 0.2719% (0.95 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB2 PHE 97 16.18 +/- 0.59 0.006% * 0.0503% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.04 A, kept. Peak 3070 (1.01, 2.36, 40.60 ppm): 8 chemical-shift based assignments, quality = 0.318, support = 2.24, residual support = 11.3: HB2 LEU 104 - HB3 PHE 97 2.65 +/- 0.63 77.797% * 26.2001% (0.29 1.00 3.30 18.80) = 58.714% kept T QD2 LEU 40 - HB3 PHE 97 3.67 +/- 0.45 19.763% * 72.5038% (0.36 10.00 0.75 0.75) = 41.276% kept QG2 ILE 103 - HB3 PHE 97 5.16 +/- 0.45 1.622% * 0.1285% (0.24 1.00 0.02 1.22) = 0.006% QD1 LEU 67 - HB3 PHE 97 8.54 +/- 2.48 0.679% * 0.1757% (0.32 1.00 0.02 0.02) = 0.003% QD1 ILE 119 - HB3 PHE 97 9.64 +/- 0.45 0.064% * 0.3125% (0.57 1.00 0.02 0.02) = 0.001% QG2 VAL 108 - HB3 PHE 97 9.27 +/- 0.24 0.066% * 0.1019% (0.19 1.00 0.02 0.02) = 0.000% HB VAL 75 - HB3 PHE 97 14.27 +/- 0.81 0.006% * 0.4873% (0.89 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB3 PHE 97 16.35 +/- 0.76 0.003% * 0.0902% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.01 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 2.66 +/- 0.08 99.989% * 99.8821% (0.87 10.00 2.74 62.61) = 100.000% kept HZ3 TRP 87 - HB3 PHE 97 12.25 +/- 0.42 0.011% * 0.0939% (0.82 1.00 0.02 0.02) = 0.000% HE3 TRP 49 - HB3 PHE 97 24.91 +/- 1.23 0.000% * 0.0241% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 3072 (7.82, 2.36, 40.60 ppm): 3 chemical-shift based assignments, quality = 0.46, support = 5.22, residual support = 57.6: HN ASP- 105 - HB3 PHE 97 2.79 +/- 0.59 99.996% * 99.0313% (0.46 5.22 57.56) = 100.000% kept HN ALA 88 - HB3 PHE 97 18.51 +/- 0.30 0.002% * 0.6762% (0.82 0.02 0.02) = 0.000% HN PHE 55 - HB3 PHE 97 19.35 +/- 0.83 0.002% * 0.2926% (0.36 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.01 A, kept. Peak 3073 (8.40, 2.36, 40.60 ppm): 3 chemical-shift based assignments, quality = 0.848, support = 5.19, residual support = 62.6: O HN PHE 97 - HB3 PHE 97 3.50 +/- 0.20 99.917% * 99.4980% (0.85 5.19 62.61) = 100.000% kept HN LEU 115 - HB3 PHE 97 11.94 +/- 0.43 0.070% * 0.3832% (0.85 0.02 0.02) = 0.000% HN ASP- 113 - HB3 PHE 97 15.84 +/- 0.36 0.013% * 0.1188% (0.26 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.07 A, kept. Peak 3074 (1.87, 2.36, 40.60 ppm): 13 chemical-shift based assignments, quality = 0.726, support = 2.27, residual support = 56.8: HB3 ASP- 105 - HB3 PHE 97 3.89 +/- 0.41 93.513% * 70.0867% (0.72 1.00 2.30 57.56) = 98.427% kept QB LYS+ 106 - HB3 PHE 97 6.51 +/- 0.40 4.649% * 22.3059% (0.93 1.00 0.57 10.40) = 1.557% kept HB ILE 103 - HB3 PHE 97 7.83 +/- 0.48 1.505% * 0.5479% (0.65 1.00 0.02 1.22) = 0.012% HG3 PRO 68 - HB3 PHE 97 13.61 +/- 2.49 0.108% * 0.5160% (0.61 1.00 0.02 0.02) = 0.001% QB LYS+ 33 - HB3 PHE 97 13.86 +/- 0.45 0.055% * 0.6919% (0.82 1.00 0.02 0.02) = 0.001% HB3 LYS+ 38 - HB3 PHE 97 13.66 +/- 0.37 0.058% * 0.5792% (0.69 1.00 0.02 0.02) = 0.001% T HB3 PRO 58 - HB3 PHE 97 17.22 +/- 0.63 0.015% * 1.7759% (0.21 10.00 0.02 0.02) = 0.000% HB ILE 56 - HB3 PHE 97 15.27 +/- 0.76 0.033% * 0.6919% (0.82 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HB3 PHE 97 14.64 +/- 0.60 0.040% * 0.4197% (0.50 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HB3 PHE 97 17.23 +/- 0.45 0.015% * 0.2994% (0.36 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB3 PHE 97 21.39 +/- 0.31 0.004% * 0.7698% (0.91 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB3 PHE 97 22.24 +/- 0.66 0.003% * 0.7363% (0.87 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB3 PHE 97 22.24 +/- 1.03 0.003% * 0.5792% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 1 structures by 0.16 A, kept. Peak 3075 (1.80, 5.51, 53.84 ppm): 8 chemical-shift based assignments, quality = 0.34, support = 2.84, residual support = 22.9: HG12 ILE 103 - HA LEU 98 4.00 +/- 0.30 58.128% * 45.0044% (0.25 3.53 23.46) = 70.542% kept HB VAL 41 - HA LEU 98 4.66 +/- 0.64 26.462% * 28.7611% (0.38 1.50 30.66) = 20.523% kept QB LYS+ 102 - HA LEU 98 5.20 +/- 0.53 14.945% * 22.1416% (0.98 0.44 0.99) = 8.923% kept HB2 LEU 71 - HA LEU 98 9.19 +/- 0.44 0.417% * 1.0195% (1.00 0.02 0.02) = 0.011% QB LYS+ 66 - HA LEU 98 14.05 +/- 0.38 0.031% * 0.5785% (0.57 0.02 0.02) = 0.000% QB LYS+ 65 - HA LEU 98 17.16 +/- 0.31 0.009% * 1.0218% (1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA LEU 98 18.93 +/- 0.23 0.005% * 0.8535% (0.84 0.02 0.02) = 0.000% HB3 GLN 17 - HA LEU 98 20.16 +/- 0.74 0.004% * 0.6197% (0.61 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.01 A, kept. Peak 3076 (4.29, 5.51, 53.84 ppm): 12 chemical-shift based assignments, quality = 0.726, support = 2.96, residual support = 23.5: HA ILE 103 - HA LEU 98 2.25 +/- 0.13 99.126% * 94.1073% (0.73 2.96 23.46) = 99.998% kept HA LEU 104 - HA LEU 98 5.00 +/- 0.27 0.855% * 0.2437% (0.28 0.02 6.74) = 0.002% HA ASP- 44 - HA LEU 98 11.43 +/- 0.29 0.006% * 0.7861% (0.90 0.02 0.02) = 0.000% HA THR 39 - HA LEU 98 10.29 +/- 0.32 0.012% * 0.2437% (0.28 0.02 0.02) = 0.000% HA ASP- 86 - HA LEU 98 17.06 +/- 0.33 0.001% * 0.6365% (0.73 0.02 0.02) = 0.000% HA SER 85 - HA LEU 98 19.91 +/- 0.32 0.000% * 0.7321% (0.84 0.02 0.02) = 0.000% HB THR 77 - HA LEU 98 20.35 +/- 0.41 0.000% * 0.7321% (0.84 0.02 0.02) = 0.000% HA GLU- 14 - HA LEU 98 22.68 +/- 1.62 0.000% * 0.5670% (0.65 0.02 0.02) = 0.000% HA ALA 12 - HA LEU 98 26.98 +/- 2.18 0.000% * 0.6699% (0.76 0.02 0.02) = 0.000% HA MET 11 - HA LEU 98 29.26 +/- 2.42 0.000% * 0.8091% (0.92 0.02 0.02) = 0.000% HA GLU- 79 - HA LEU 98 24.03 +/- 0.34 0.000% * 0.2990% (0.34 0.02 0.02) = 0.000% HA1 GLY 51 - HA LEU 98 26.64 +/- 0.34 0.000% * 0.1735% (0.20 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 3077 (7.80, 5.51, 53.84 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 0.02, residual support = 1.52: HN ASP- 105 - HA LEU 98 4.72 +/- 0.29 99.958% * 71.5947% (0.95 0.02 1.52) = 99.983% kept HN ALA 88 - HA LEU 98 17.49 +/- 0.37 0.042% * 28.4053% (0.38 0.02 0.02) = 0.017% Distance limit 3.80 A violated in 17 structures by 0.92 A, eliminated. Peak unassigned. Peak 3078 (8.34, 5.51, 53.84 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 3.96, residual support = 15.7: O HN LYS+ 99 - HA LEU 98 2.28 +/- 0.03 99.831% * 98.9815% (0.80 3.96 15.71) = 99.999% kept HE1 HIS 122 - HA LEU 98 11.10 +/- 3.10 0.159% * 0.4528% (0.73 0.02 0.02) = 0.001% HN ASN 35 - HA LEU 98 10.75 +/- 0.44 0.009% * 0.2127% (0.34 0.02 0.02) = 0.000% HN GLU- 14 - HA LEU 98 22.95 +/- 1.67 0.000% * 0.3530% (0.57 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 3079 (9.38, 5.51, 53.84 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 2.8, residual support = 6.74: HN LEU 104 - HA LEU 98 2.61 +/- 0.37 99.988% * 99.5329% (0.92 2.80 6.74) = 100.000% kept HN PHE 72 - HA LEU 98 12.35 +/- 0.26 0.012% * 0.4671% (0.61 0.02 0.02) = 0.000% Distance limit 3.29 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 = 5.19, residual support = 81.0: O HN LEU 98 - HA LEU 98 2.93 +/- 0.00 100.000% *100.0000% (0.98 5.19 81.02) = 100.000% kept Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 3081 (1.84, 1.41, 47.50 ppm): 13 chemical-shift based assignments, quality = 0.427, support = 3.62, residual support = 30.4: T HB VAL 41 - QB LEU 98 2.13 +/- 0.61 85.951% * 81.0093% (0.42 10.00 3.63 30.66) = 96.859% kept HG12 ILE 103 - QB LEU 98 3.22 +/- 0.46 13.478% * 16.7480% (0.56 1.00 3.11 23.46) = 3.140% kept HB ILE 103 - QB LEU 98 5.05 +/- 0.33 0.507% * 0.1143% (0.60 1.00 0.02 23.46) = 0.001% T QB LYS+ 106 - QB LEU 98 7.60 +/- 0.42 0.035% * 0.5137% (0.27 10.00 0.02 0.02) = 0.000% T QB LYS+ 33 - QB LEU 98 9.56 +/- 0.58 0.008% * 0.8101% (0.42 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QB LEU 98 8.42 +/- 0.23 0.019% * 0.1009% (0.53 1.00 0.02 1.52) = 0.000% HG3 PRO 68 - QB LEU 98 14.72 +/- 1.80 0.001% * 0.1209% (0.63 1.00 0.02 0.02) = 0.000% HG LEU 123 - QB LEU 98 14.73 +/- 0.61 0.001% * 0.1493% (0.78 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QB LEU 98 13.33 +/- 0.36 0.001% * 0.0514% (0.27 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QB LEU 98 20.38 +/- 0.78 0.000% * 0.1493% (0.78 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QB LEU 98 17.58 +/- 0.37 0.000% * 0.0568% (0.30 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QB LEU 98 19.81 +/- 0.78 0.000% * 0.0684% (0.36 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QB LEU 98 22.95 +/- 0.94 0.000% * 0.1077% (0.56 1.00 0.02 0.02) = 0.000% Distance limit 2.80 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 = 3.59, residual support = 15.7: HN LYS+ 99 - QB LEU 98 2.97 +/- 0.08 99.430% * 97.1727% (0.27 3.60 15.71) = 99.994% kept HN ASN 35 - QB LEU 98 7.67 +/- 0.44 0.355% * 1.4630% (0.72 0.02 0.02) = 0.005% HE1 HIS 122 - QB LEU 98 11.16 +/- 2.58 0.213% * 0.4367% (0.22 0.02 0.02) = 0.001% HN GLU- 14 - QB LEU 98 19.55 +/- 1.74 0.001% * 0.2702% (0.13 0.02 0.02) = 0.000% HN ALA 12 - QB LEU 98 24.06 +/- 2.25 0.000% * 0.6574% (0.33 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 3083 (9.02, 1.41, 47.50 ppm): 1 chemical-shift based assignment, quality = 0.85, support = 2.96, residual support = 30.7: HN VAL 41 - QB LEU 98 3.39 +/- 0.50 100.000% *100.0000% (0.85 2.96 30.66) = 100.000% kept Distance limit 3.86 A violated in 0 structures by 0.03 A, kept. Peak 3084 (9.69, 1.41, 47.50 ppm): 1 chemical-shift based assignment, quality = 0.85, support = 5.04, residual support = 81.0: O HN LEU 98 - QB LEU 98 2.93 +/- 0.13 100.000% *100.0000% (0.85 5.04 81.02) = 100.000% kept Distance limit 3.20 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 = 81.0: O HA LEU 98 - HG LEU 98 3.48 +/- 0.29 100.000% *100.0000% (0.69 4.04 81.02) = 100.000% kept Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 3086 (9.69, 1.35, 27.95 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 4.02, residual support = 81.0: HN LEU 98 - HG LEU 98 2.54 +/- 0.43 100.000% *100.0000% (0.98 4.02 81.02) = 100.000% kept Distance limit 3.62 A violated in 0 structures by 0.02 A, kept. Peak 3087 (4.31, 0.71, 25.69 ppm): 9 chemical-shift based assignments, quality = 0.249, support = 4.15, residual support = 23.5: T HA ILE 103 - QD1 LEU 98 2.22 +/- 0.42 99.270% * 95.3462% (0.25 10.00 4.15 23.46) = 99.985% kept T HA LEU 104 - QD1 LEU 98 5.67 +/- 0.32 0.462% * 2.9222% (0.76 10.00 0.02 6.74) = 0.014% HA ASP- 44 - QD1 LEU 98 7.43 +/- 0.50 0.252% * 0.1572% (0.41 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QD1 LEU 98 11.65 +/- 0.27 0.009% * 0.3815% (1.00 1.00 0.02 0.02) = 0.000% HB THR 77 - QD1 LEU 98 14.27 +/- 0.45 0.003% * 0.1304% (0.34 1.00 0.02 0.02) = 0.000% HA SER 85 - QD1 LEU 98 13.86 +/- 0.26 0.003% * 0.1304% (0.34 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QD1 LEU 98 18.79 +/- 1.29 0.001% * 0.3815% (1.00 1.00 0.02 0.02) = 0.000% HA ALA 12 - QD1 LEU 98 22.77 +/- 1.65 0.000% * 0.3790% (0.99 1.00 0.02 0.02) = 0.000% HA MET 11 - QD1 LEU 98 24.81 +/- 1.88 0.000% * 0.1714% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.02 A, kept. Peak 3088 (7.20, 0.71, 25.69 ppm): 4 chemical-shift based assignments, quality = 0.777, support = 0.0199, residual support = 0.0199: QD PHE 59 - QD1 LEU 98 9.71 +/- 0.59 48.521% * 33.8723% (0.84 0.02 0.02) = 54.348% kept HD1 TRP 27 - QD1 LEU 98 10.75 +/- 0.52 26.366% * 33.8723% (0.84 0.02 0.02) = 29.532% kept HE21 GLN 30 - QD1 LEU 98 11.07 +/- 1.04 23.972% * 19.7390% (0.49 0.02 0.02) = 15.647% kept HH2 TRP 49 - QD1 LEU 98 18.49 +/- 1.18 1.141% * 12.5164% (0.31 0.02 0.02) = 0.472% Distance limit 3.45 A violated in 20 structures by 5.15 A, eliminated. Peak unassigned. Peak 3089 (0.61, 1.77, 37.34 ppm): 7 chemical-shift based assignments, quality = 0.687, support = 3.27, residual support = 18.7: T QD1 LEU 104 - HB2 LYS+ 99 2.15 +/- 0.28 99.984% * 98.4796% (0.69 10.00 3.27 18.75) = 100.000% kept T QD1 LEU 63 - HB2 LYS+ 99 10.48 +/- 0.91 0.009% * 0.2212% (0.15 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HB2 LYS+ 99 11.97 +/- 0.89 0.004% * 0.2212% (0.15 10.00 0.02 0.02) = 0.000% T QG2 ILE 89 - HB2 LYS+ 99 17.36 +/- 0.44 0.000% * 0.8117% (0.57 10.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 LYS+ 99 16.26 +/- 0.57 0.001% * 0.1430% (1.00 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 LYS+ 99 15.30 +/- 0.85 0.001% * 0.0589% (0.41 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LYS+ 99 18.26 +/- 0.65 0.000% * 0.0643% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 3090 (0.98, 1.77, 37.34 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 2.53, residual support = 13.1: T QD2 LEU 40 - HB2 LYS+ 99 2.88 +/- 0.74 98.651% * 99.5023% (0.95 10.00 2.53 13.15) = 99.999% kept QG2 ILE 103 - HB2 LYS+ 99 7.15 +/- 0.12 0.810% * 0.1050% (1.00 1.00 0.02 0.02) = 0.001% QD1 LEU 67 - HB2 LYS+ 99 10.17 +/- 2.11 0.174% * 0.1015% (0.97 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HB2 LYS+ 99 8.59 +/- 0.19 0.283% * 0.0512% (0.49 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HB2 LYS+ 99 10.89 +/- 0.67 0.055% * 0.0638% (0.61 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HB2 LYS+ 99 12.47 +/- 0.73 0.023% * 0.0325% (0.31 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB2 LYS+ 99 20.79 +/- 0.66 0.001% * 0.1043% (0.99 1.00 0.02 0.02) = 0.000% HB VAL 75 - HB2 LYS+ 99 18.32 +/- 0.83 0.003% * 0.0395% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.04 A, kept. Peak 3091 (8.35, 1.77, 37.34 ppm): 5 chemical-shift based assignments, quality = 0.309, support = 4.75, residual support = 174.5: O HN LYS+ 99 - HB2 LYS+ 99 2.95 +/- 0.15 98.392% * 97.8435% (0.31 4.75 174.51) = 99.994% kept HE1 HIS 122 - HB2 LYS+ 99 10.75 +/- 2.63 1.572% * 0.3331% (0.25 0.02 0.02) = 0.005% HN ASN 35 - HB2 LYS+ 99 11.18 +/- 0.47 0.036% * 1.1159% (0.84 0.02 0.02) = 0.000% HN GLU- 14 - HB2 LYS+ 99 22.59 +/- 1.62 0.001% * 0.2061% (0.15 0.02 0.02) = 0.000% HN ALA 12 - HB2 LYS+ 99 27.02 +/- 2.53 0.000% * 0.5014% (0.38 0.02 0.02) = 0.000% Distance limit 3.79 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 = 5.13, residual support = 174.5: O HN LYS+ 99 - HA LYS+ 99 2.93 +/- 0.01 99.409% * 99.2112% (0.80 5.13 174.51) = 99.998% kept HE1 HIS 122 - HA LYS+ 99 11.23 +/- 2.50 0.419% * 0.3507% (0.73 0.02 0.02) = 0.001% HN ASN 35 - HA LYS+ 99 8.55 +/- 0.48 0.171% * 0.1647% (0.34 0.02 0.02) = 0.000% HN GLU- 14 - HA LYS+ 99 20.68 +/- 1.81 0.001% * 0.2734% (0.57 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 3093 (10.12, 4.38, 58.15 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 6.83, residual support = 40.4: O HN GLU- 100 - HA LYS+ 99 2.18 +/- 0.02 100.000% *100.0000% (0.84 6.83 40.41) = 100.000% kept Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 3095 (3.01, 1.33, 26.01 ppm): 10 chemical-shift based assignments, quality = 0.815, support = 5.12, residual support = 183.7: O QE LYS+ 99 - HG2 LYS+ 99 2.71 +/- 0.53 41.496% * 80.8292% (0.99 5.29 174.51) = 75.926% kept O QE LYS+ 38 - HG2 LYS+ 38 2.49 +/- 0.38 58.384% * 18.2144% (0.26 4.58 212.83) = 24.073% kept QE LYS+ 38 - HG2 LYS+ 99 9.05 +/- 0.74 0.035% * 0.2918% (0.95 0.02 0.02) = 0.000% QE LYS+ 102 - HG2 LYS+ 99 9.13 +/- 1.31 0.031% * 0.2358% (0.76 0.02 1.23) = 0.000% QE LYS+ 99 - HG2 LYS+ 38 9.10 +/- 1.01 0.029% * 0.0833% (0.27 0.02 0.02) = 0.000% HB2 PHE 97 - HG2 LYS+ 99 9.41 +/- 0.57 0.020% * 0.1052% (0.34 0.02 0.02) = 0.000% QE LYS+ 102 - HG2 LYS+ 38 13.23 +/- 1.61 0.004% * 0.0642% (0.21 0.02 0.02) = 0.000% HB3 TRP 27 - HG2 LYS+ 99 19.68 +/- 0.65 0.000% * 0.1158% (0.38 0.02 0.02) = 0.000% HB2 PHE 97 - HG2 LYS+ 38 16.77 +/- 0.56 0.001% * 0.0287% (0.09 0.02 0.02) = 0.000% HB3 TRP 27 - HG2 LYS+ 38 19.39 +/- 0.33 0.000% * 0.0316% (0.10 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 3096 (4.38, 1.33, 26.01 ppm): 18 chemical-shift based assignments, quality = 0.835, support = 7.08, residual support = 174.5: O T HA LYS+ 99 - HG2 LYS+ 99 2.71 +/- 0.39 86.631% * 98.9579% (0.84 10.00 7.08 174.51) = 99.992% kept HA LEU 40 - HG2 LYS+ 99 4.17 +/- 0.62 6.915% * 0.0671% (0.57 1.00 0.02 13.15) = 0.005% HA ASN 35 - HG2 LYS+ 38 4.41 +/- 0.44 6.116% * 0.0305% (0.26 1.00 0.02 0.02) = 0.002% T HA LYS+ 99 - HG2 LYS+ 38 9.09 +/- 0.48 0.081% * 0.2697% (0.23 10.00 0.02 0.02) = 0.000% HA ASN 35 - HG2 LYS+ 99 8.30 +/- 0.65 0.133% * 0.1121% (0.95 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG2 LYS+ 99 11.46 +/- 0.68 0.019% * 0.1182% (1.00 1.00 0.02 0.02) = 0.000% HA LEU 40 - HG2 LYS+ 38 8.70 +/- 0.22 0.098% * 0.0183% (0.15 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG2 LYS+ 99 17.87 +/- 1.82 0.001% * 0.0445% (0.38 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG2 LYS+ 38 18.16 +/- 0.77 0.001% * 0.0322% (0.27 1.00 0.02 0.02) = 0.000% HA ILE 56 - HG2 LYS+ 99 22.49 +/- 1.15 0.000% * 0.1143% (0.97 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG2 LYS+ 38 17.12 +/- 2.14 0.002% * 0.0121% (0.10 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HG2 LYS+ 99 22.79 +/- 0.51 0.000% * 0.0577% (0.49 1.00 0.02 0.02) = 0.000% HA PRO 58 - HG2 LYS+ 99 22.28 +/- 0.85 0.000% * 0.0487% (0.41 1.00 0.02 0.02) = 0.000% HA SER 13 - HG2 LYS+ 99 23.03 +/- 1.87 0.000% * 0.0445% (0.38 1.00 0.02 0.02) = 0.000% HA SER 13 - HG2 LYS+ 38 20.42 +/- 2.63 0.001% * 0.0121% (0.10 1.00 0.02 0.02) = 0.000% HA ILE 56 - HG2 LYS+ 38 28.44 +/- 0.97 0.000% * 0.0312% (0.26 1.00 0.02 0.02) = 0.000% HA PRO 58 - HG2 LYS+ 38 27.32 +/- 0.73 0.000% * 0.0133% (0.11 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HG2 LYS+ 38 30.67 +/- 0.51 0.000% * 0.0157% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 3.50 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 = 0.714, support = 0.0198, residual support = 0.7: HA LEU 40 - HA GLU- 100 5.65 +/- 0.77 31.136% * 5.0872% (0.80 1.00 0.02 0.02) = 84.885% kept HA SER 37 - HA LYS+ 38 5.06 +/- 0.02 50.722% * 0.2934% (0.05 1.00 0.02 8.54) = 7.975% kept HA SER 37 - HA GLU- 100 9.32 +/- 0.96 1.455% * 4.8552% (0.76 1.00 0.02 0.02) = 3.786% kept HA LEU 40 - HA LYS+ 38 6.17 +/- 0.03 15.512% * 0.3074% (0.05 1.00 0.02 0.02) = 2.555% kept HA VAL 42 - HA GLU- 100 10.64 +/- 0.48 0.584% * 1.4144% (0.22 1.00 0.02 0.02) = 0.443% T HA PRO 58 - HA GLU- 100 24.82 +/- 0.85 0.004% * 58.6465% (0.92 10.00 0.02 0.02) = 0.114% HA GLU- 15 - HA GLU- 100 18.38 +/- 1.98 0.028% * 6.0098% (0.95 1.00 0.02 0.02) = 0.091% HA LEU 123 - HA GLU- 100 15.78 +/- 0.77 0.056% * 1.2573% (0.20 1.00 0.02 0.02) = 0.038% HA GLN 17 - HA GLU- 100 20.28 +/- 1.07 0.013% * 4.8552% (0.76 1.00 0.02 0.02) = 0.033% HA SER 13 - HA GLU- 100 23.23 +/- 2.34 0.006% * 6.0098% (0.95 1.00 0.02 0.02) = 0.020% HA GLU- 15 - HA LYS+ 38 15.89 +/- 2.06 0.083% * 0.3631% (0.06 1.00 0.02 0.02) = 0.016% HA VAL 42 - HA LYS+ 38 11.97 +/- 0.19 0.292% * 0.0855% (0.01 1.00 0.02 0.02) = 0.013% HA THR 46 - HA GLU- 100 23.78 +/- 0.49 0.005% * 5.3066% (0.84 1.00 0.02 0.02) = 0.013% T HA PRO 58 - HA LYS+ 38 25.02 +/- 0.70 0.004% * 3.5438% (0.06 10.00 0.02 0.02) = 0.007% HA SER 13 - HA LYS+ 38 19.96 +/- 2.35 0.018% * 0.3631% (0.06 1.00 0.02 0.02) = 0.004% HA GLN 17 - HA LYS+ 38 18.79 +/- 1.24 0.022% * 0.2934% (0.05 1.00 0.02 0.02) = 0.003% HA LEU 123 - HA LYS+ 38 16.19 +/- 0.76 0.051% * 0.0760% (0.01 1.00 0.02 0.02) = 0.002% HA ILE 56 - HA GLU- 100 24.82 +/- 1.15 0.004% * 0.8598% (0.14 1.00 0.02 0.02) = 0.002% HA THR 46 - HA LYS+ 38 24.86 +/- 0.36 0.004% * 0.3207% (0.05 1.00 0.02 0.02) = 0.001% HA ILE 56 - HA LYS+ 38 25.94 +/- 0.95 0.003% * 0.0520% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 20 structures by 1.01 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 2.87 +/- 0.34 98.881% * 99.9687% (1.00 3.86 14.95) = 100.000% kept HN GLY 101 - HA LYS+ 38 6.84 +/- 0.88 1.119% * 0.0313% (0.06 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 3099 (10.12, 3.81, 57.72 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 6.39, residual support = 75.9: O HN GLU- 100 - HA GLU- 100 2.26 +/- 0.10 98.931% * 99.9811% (0.84 6.39 75.94) = 100.000% kept HN GLU- 100 - HA LYS+ 38 4.85 +/- 0.34 1.069% * 0.0189% (0.05 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 3100 (4.00, 2.37, 29.04 ppm): 11 chemical-shift based assignments, quality = 0.758, support = 0.0199, residual support = 0.0199: T HA LYS+ 33 - HB2 GLU- 100 12.83 +/- 0.88 13.943% * 28.3278% (1.00 10.00 0.02 0.02) = 49.385% kept T HA GLN 32 - HB2 GLU- 100 11.55 +/- 0.79 26.866% * 8.7627% (0.31 10.00 0.02 0.02) = 29.435% kept T HA GLU- 29 - HB2 GLU- 100 16.81 +/- 0.82 2.781% * 27.8286% (0.98 10.00 0.02 0.02) = 9.677% kept HA VAL 70 - HB2 GLU- 100 11.59 +/- 0.60 25.890% * 2.3714% (0.84 1.00 0.02 0.02) = 7.677% kept HB2 SER 37 - HB2 GLU- 100 11.46 +/- 1.03 28.432% * 0.5618% (0.20 1.00 0.02 0.02) = 1.997% kept T HA GLN 116 - HB2 GLU- 100 22.92 +/- 0.50 0.457% * 23.7140% (0.84 10.00 0.02 0.02) = 1.355% kept HA VAL 18 - HB2 GLU- 100 19.94 +/- 0.78 1.003% * 2.7399% (0.97 1.00 0.02 0.02) = 0.344% HB2 SER 82 - HB2 GLU- 100 25.08 +/- 0.98 0.258% * 2.6208% (0.92 1.00 0.02 0.02) = 0.085% HA ALA 88 - HB2 GLU- 100 25.75 +/- 0.77 0.234% * 0.9684% (0.34 1.00 0.02 0.02) = 0.028% HA SER 48 - HB2 GLU- 100 31.68 +/- 0.58 0.064% * 1.6074% (0.57 1.00 0.02 0.02) = 0.013% HD2 PRO 52 - HB2 GLU- 100 31.18 +/- 0.62 0.072% * 0.4972% (0.18 1.00 0.02 0.02) = 0.004% Distance limit 3.29 A violated in 20 structures by 5.96 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 3.39 +/- 0.04 96.475% * 97.5131% (0.45 5.32 40.41) = 99.983% kept HG2 LYS+ 38 - HG2 GLU- 100 6.08 +/- 0.63 3.482% * 0.4633% (0.57 0.02 0.02) = 0.017% HB2 LEU 31 - HG2 GLU- 100 12.99 +/- 1.37 0.038% * 0.1433% (0.18 0.02 0.02) = 0.000% QG2 THR 77 - HG2 GLU- 100 21.01 +/- 0.94 0.002% * 0.8022% (0.98 0.02 0.02) = 0.000% QB ALA 88 - HG2 GLU- 100 22.02 +/- 0.69 0.001% * 0.7339% (0.90 0.02 0.02) = 0.000% QG2 THR 23 - HG2 GLU- 100 22.05 +/- 1.08 0.001% * 0.1620% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG2 GLU- 100 26.37 +/- 0.68 0.000% * 0.1822% (0.22 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.15 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 2.23 +/- 0.28 99.884% * 96.8141% (0.45 4.12 40.41) = 99.999% kept HG2 LYS+ 38 - HG3 GLU- 100 7.17 +/- 0.52 0.113% * 0.5936% (0.57 0.02 0.02) = 0.001% HB2 LEU 31 - HG3 GLU- 100 13.18 +/- 0.61 0.003% * 0.1836% (0.18 0.02 0.02) = 0.000% QG2 THR 77 - HG3 GLU- 100 20.56 +/- 0.34 0.000% * 1.0276% (0.98 0.02 0.02) = 0.000% QB ALA 88 - HG3 GLU- 100 21.47 +/- 0.49 0.000% * 0.9402% (0.90 0.02 0.02) = 0.000% QG2 THR 23 - HG3 GLU- 100 22.23 +/- 0.47 0.000% * 0.2075% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG3 GLU- 100 25.26 +/- 0.55 0.000% * 0.2334% (0.22 0.02 0.02) = 0.000% Distance limit 3.23 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 3.21 +/- 0.37 93.597% * 98.8312% (1.00 4.47 75.94) = 99.994% kept HA LYS+ 38 - HG3 GLU- 100 5.34 +/- 0.50 6.401% * 0.0877% (0.20 0.02 0.02) = 0.006% HA VAL 83 - HG3 GLU- 100 21.49 +/- 0.38 0.001% * 0.4432% (1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HG3 GLU- 100 25.85 +/- 0.73 0.000% * 0.4393% (0.99 0.02 0.02) = 0.000% HB2 CYS 53 - HG3 GLU- 100 27.83 +/- 0.89 0.000% * 0.1987% (0.45 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.10 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 2.47 +/- 0.17 100.000% *100.0000% (0.97 4.33 75.94) = 100.000% kept Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 3107 (10.12, 2.23, 38.95 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 6.52, residual support = 75.9: HN GLU- 100 - HG2 GLU- 100 2.92 +/- 0.78 100.000% *100.0000% (0.84 6.52 75.94) = 100.000% kept Distance limit 4.01 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 = 4.66, residual support = 159.8: O HN LYS+ 102 - QB LYS+ 102 2.54 +/- 0.10 99.421% * 98.4478% (1.00 4.66 159.83) = 99.999% kept HN LYS+ 102 - HB VAL 41 6.90 +/- 1.18 0.405% * 0.1899% (0.45 0.02 0.02) = 0.001% HN THR 39 - HB VAL 41 8.13 +/- 0.45 0.099% * 0.1155% (0.27 0.02 0.02) = 0.000% HN GLU- 36 - HB VAL 41 9.12 +/- 0.61 0.051% * 0.1837% (0.43 0.02 0.02) = 0.000% HN THR 39 - QB LYS+ 102 11.87 +/- 1.50 0.012% * 0.2570% (0.61 0.02 0.02) = 0.000% HN GLU- 36 - QB LYS+ 102 13.18 +/- 1.29 0.006% * 0.4089% (0.97 0.02 0.02) = 0.000% HD1 TRP 87 - HB VAL 41 13.30 +/- 0.38 0.005% * 0.1231% (0.29 0.02 0.02) = 0.000% HD1 TRP 87 - QB LYS+ 102 15.95 +/- 0.67 0.002% * 0.2741% (0.65 0.02 0.02) = 0.000% Distance limit 3.11 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 = 22.6: HN ILE 103 - QB LYS+ 102 3.11 +/- 0.45 99.496% * 98.9487% (1.00 5.47 22.60) = 99.999% kept HN ILE 103 - HB VAL 41 7.92 +/- 0.47 0.489% * 0.1626% (0.45 0.02 0.02) = 0.001% HN GLY 109 - QB LYS+ 102 18.14 +/- 0.69 0.003% * 0.1904% (0.53 0.02 0.02) = 0.000% HN GLN 90 - QB LYS+ 102 20.79 +/- 0.71 0.001% * 0.3423% (0.95 0.02 0.02) = 0.000% HN GLN 90 - HB VAL 41 19.21 +/- 0.96 0.003% * 0.1538% (0.43 0.02 0.02) = 0.000% HN GLY 109 - HB VAL 41 17.52 +/- 0.49 0.004% * 0.0855% (0.24 0.02 0.02) = 0.000% HN SER 82 - HB VAL 41 18.46 +/- 0.53 0.003% * 0.0362% (0.10 0.02 0.02) = 0.000% HN SER 82 - QB LYS+ 102 21.93 +/- 0.69 0.001% * 0.0806% (0.22 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.03 A, kept. Peak 3110 (7.78, 1.45, 25.01 ppm): 5 chemical-shift based assignments, quality = 0.726, support = 4.41, residual support = 159.8: HN LYS+ 102 - HG2 LYS+ 102 3.65 +/- 0.34 98.691% * 99.2102% (0.73 4.41 159.83) = 99.997% kept HN ASP- 105 - HG2 LYS+ 102 9.45 +/- 1.57 1.211% * 0.2326% (0.38 0.02 0.02) = 0.003% HN GLU- 36 - HG2 LYS+ 102 14.52 +/- 1.69 0.032% * 0.3260% (0.53 0.02 0.02) = 0.000% HN THR 39 - HG2 LYS+ 102 13.38 +/- 1.64 0.058% * 0.1085% (0.18 0.02 0.02) = 0.000% HD1 TRP 87 - HG2 LYS+ 102 18.40 +/- 1.10 0.008% * 0.1226% (0.20 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.08 A, kept. Peak 3111 (3.95, 4.28, 62.30 ppm): 20 chemical-shift based assignments, quality = 0.553, support = 0.0192, residual support = 0.0192: T QB SER 117 - HA ILE 103 13.38 +/- 0.55 12.426% * 7.5887% (0.34 10.00 0.02 0.02) = 36.126% kept T QB SER 85 - HA ILE 103 17.93 +/- 0.45 2.202% * 19.9520% (0.90 10.00 0.02 0.02) = 16.829% kept HA LYS+ 121 - HA ILE 103 11.78 +/- 0.59 27.059% * 1.5282% (0.69 1.00 0.02 0.02) = 15.843% kept HB THR 94 - HA ILE 103 13.40 +/- 0.27 12.418% * 1.7002% (0.76 1.00 0.02 0.02) = 8.089% kept HA ALA 120 - HA ILE 103 15.24 +/- 0.36 5.715% * 2.2050% (0.99 1.00 0.02 0.02) = 4.828% kept HA2 GLY 16 - HA THR 39 13.66 +/- 2.62 18.378% * 0.6592% (0.30 1.00 0.02 0.02) = 4.641% kept T QB SER 48 - HA ILE 103 23.37 +/- 0.37 0.445% * 19.2979% (0.87 10.00 0.02 0.02) = 3.287% kept T QB SER 117 - HA THR 39 18.82 +/- 0.50 1.607% * 2.5072% (0.11 10.00 0.02 0.02) = 1.544% kept HA LYS+ 65 - HA THR 39 15.31 +/- 0.86 5.644% * 0.6139% (0.28 1.00 0.02 0.02) = 1.328% kept HA ALA 120 - HA THR 39 15.93 +/- 0.67 4.436% * 0.7285% (0.33 1.00 0.02 0.02) = 1.238% kept HA LYS+ 121 - HA THR 39 15.29 +/- 0.71 5.643% * 0.5049% (0.23 1.00 0.02 0.02) = 1.092% kept T HA2 GLY 51 - HA ILE 103 26.54 +/- 0.43 0.207% * 13.4936% (0.61 10.00 0.02 0.02) = 1.072% kept T HD2 PRO 52 - HA ILE 103 23.24 +/- 0.39 0.461% * 5.5474% (0.25 10.00 0.02 0.02) = 0.980% T QB SER 85 - HA THR 39 24.18 +/- 0.23 0.361% * 6.5917% (0.30 10.00 0.02 0.02) = 0.911% HA LYS+ 65 - HA ILE 103 20.36 +/- 0.64 1.024% * 1.8582% (0.84 1.00 0.02 0.02) = 0.729% HA2 GLY 16 - HA ILE 103 21.34 +/- 1.77 0.738% * 1.9952% (0.90 1.00 0.02 0.02) = 0.564% T QB SER 48 - HA THR 39 26.63 +/- 0.53 0.203% * 6.3756% (0.29 10.00 0.02 0.02) = 0.497% HB THR 94 - HA THR 39 21.07 +/- 0.35 0.828% * 0.5617% (0.25 1.00 0.02 0.02) = 0.178% T HA2 GLY 51 - HA THR 39 31.17 +/- 0.57 0.079% * 4.4580% (0.20 10.00 0.02 0.02) = 0.136% T HD2 PRO 52 - HA THR 39 28.88 +/- 0.43 0.126% * 1.8327% (0.08 10.00 0.02 0.02) = 0.088% Distance limit 3.05 A violated in 20 structures by 6.39 A, eliminated. Peak unassigned. Peak 3113 (9.38, 4.28, 62.30 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 6.67, residual support = 39.0: O HN LEU 104 - HA ILE 103 2.22 +/- 0.05 99.976% * 99.6399% (0.92 6.67 39.03) = 100.000% kept HN PHE 72 - HA THR 39 9.37 +/- 0.47 0.019% * 0.0649% (0.20 0.02 0.02) = 0.000% HN LEU 104 - HA THR 39 12.19 +/- 0.47 0.004% * 0.0988% (0.30 0.02 0.02) = 0.000% HN PHE 72 - HA ILE 103 14.14 +/- 0.27 0.002% * 0.1964% (0.61 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.00 A, kept. Peak 3114 (7.75, 4.28, 62.30 ppm): 14 chemical-shift based assignments, quality = 0.351, support = 3.73, residual support = 35.9: O HN THR 39 - HA THR 39 2.86 +/- 0.02 95.864% * 32.7475% (0.33 3.73 36.97) = 92.721% kept HN LYS+ 102 - HA ILE 103 4.92 +/- 0.16 3.808% * 64.6985% (0.65 3.73 22.60) = 7.277% kept HN GLU- 36 - HA THR 39 7.74 +/- 0.09 0.246% * 0.1481% (0.28 0.02 0.02) = 0.001% HN THR 39 - HA ILE 103 13.02 +/- 0.30 0.011% * 0.5318% (0.99 0.02 0.02) = 0.000% HN LYS+ 102 - HA THR 39 10.61 +/- 1.32 0.050% * 0.1147% (0.21 0.02 0.02) = 0.000% HD1 TRP 87 - HA ILE 103 13.74 +/- 0.41 0.008% * 0.5354% (1.00 0.02 0.02) = 0.000% HN GLU- 36 - HA ILE 103 14.49 +/- 0.44 0.006% * 0.4482% (0.84 0.02 0.02) = 0.000% HN TRP 27 - HA ILE 103 18.42 +/- 0.50 0.001% * 0.2612% (0.49 0.02 0.02) = 0.000% HN TRP 27 - HA THR 39 18.05 +/- 0.30 0.002% * 0.0863% (0.16 0.02 0.02) = 0.000% HN ALA 61 - HA ILE 103 18.51 +/- 0.61 0.001% * 0.0828% (0.15 0.02 0.02) = 0.000% HD1 TRP 87 - HA THR 39 21.17 +/- 0.30 0.001% * 0.1769% (0.33 0.02 0.02) = 0.000% HN ALA 91 - HA ILE 103 19.87 +/- 1.22 0.001% * 0.1062% (0.20 0.02 0.02) = 0.000% HN ALA 61 - HA THR 39 18.49 +/- 0.77 0.001% * 0.0274% (0.05 0.02 0.02) = 0.000% HN ALA 91 - HA THR 39 27.58 +/- 1.10 0.000% * 0.0351% (0.07 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 3115 (0.69, 4.28, 62.30 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 4.15, residual support = 23.5: T QD1 LEU 98 - HA ILE 103 2.22 +/- 0.42 99.966% * 99.6453% (0.41 10.00 4.15 23.46) = 100.000% kept QD1 LEU 98 - HA THR 39 10.20 +/- 0.33 0.024% * 0.0329% (0.14 1.00 0.02 0.02) = 0.000% QG2 ILE 19 - HA ILE 103 14.61 +/- 0.45 0.003% * 0.2418% (1.00 1.00 0.02 0.02) = 0.000% QG2 ILE 19 - HA THR 39 11.95 +/- 0.41 0.008% * 0.0799% (0.33 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.02 A, kept. Peak 3116 (7.78, 0.98, 18.17 ppm): 5 chemical-shift based assignments, quality = 0.39, support = 2.84, residual support = 4.52: HN ASP- 105 - QG2 ILE 103 3.27 +/- 0.29 98.037% * 29.5653% (0.38 2.81 3.72) = 95.747% kept HN LYS+ 102 - QG2 ILE 103 6.43 +/- 0.11 1.841% * 69.9309% (0.73 3.44 22.60) = 4.252% kept HD1 TRP 87 - QG2 ILE 103 10.90 +/- 0.59 0.086% * 0.1109% (0.20 0.02 0.02) = 0.000% HN GLU- 36 - QG2 ILE 103 14.67 +/- 0.38 0.014% * 0.2948% (0.53 0.02 0.02) = 0.000% HN THR 39 - QG2 ILE 103 13.47 +/- 0.27 0.022% * 0.0981% (0.18 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.04 A, kept. Peak 3117 (9.39, 0.98, 18.17 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 6.6, residual support = 39.0: HN LEU 104 - QG2 ILE 103 2.79 +/- 0.38 99.989% * 99.9408% (0.90 6.60 39.03) = 100.000% kept HN PHE 72 - QG2 ILE 103 13.42 +/- 0.45 0.011% * 0.0592% (0.18 0.02 0.02) = 0.000% Distance limit 3.35 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 = 6.75, residual support = 138.4: O HN ILE 103 - HB ILE 103 2.11 +/- 0.05 99.999% * 99.5003% (1.00 6.75 138.42) = 100.000% kept HN GLY 109 - HB ILE 103 15.63 +/- 0.67 0.001% * 0.1551% (0.53 0.02 0.02) = 0.000% HN GLN 90 - HB ILE 103 18.43 +/- 0.57 0.000% * 0.2789% (0.95 0.02 0.02) = 0.000% HN SER 82 - HB ILE 103 20.86 +/- 0.75 0.000% * 0.0656% (0.22 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 3119 (4.31, 1.82, 28.60 ppm): 9 chemical-shift based assignments, quality = 0.2, support = 5.98, residual support = 138.4: O T HA ILE 103 - HG12 ILE 103 2.45 +/- 0.20 99.705% * 97.9216% (0.20 10.00 5.98 138.42) = 99.999% kept HA LEU 104 - HG12 ILE 103 6.58 +/- 0.13 0.279% * 0.3001% (0.61 1.00 0.02 39.03) = 0.001% HA ASP- 44 - HG12 ILE 103 11.49 +/- 0.51 0.010% * 0.1614% (0.33 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HG12 ILE 103 13.87 +/- 0.57 0.004% * 0.3918% (0.80 1.00 0.02 0.02) = 0.000% HA SER 85 - HG12 ILE 103 16.91 +/- 0.48 0.001% * 0.1340% (0.27 1.00 0.02 0.02) = 0.000% HB THR 77 - HG12 ILE 103 18.53 +/- 0.58 0.001% * 0.1340% (0.27 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HG12 ILE 103 25.09 +/- 1.59 0.000% * 0.3918% (0.80 1.00 0.02 0.02) = 0.000% HA ALA 12 - HG12 ILE 103 29.69 +/- 2.09 0.000% * 0.3892% (0.79 1.00 0.02 0.02) = 0.000% HA MET 11 - HG12 ILE 103 32.07 +/- 2.30 0.000% * 0.1761% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 3.68 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 = 6.93, residual support = 138.4: HN ILE 103 - HG12 ILE 103 2.88 +/- 0.12 99.992% * 99.5135% (0.80 6.93 138.42) = 100.000% kept HN GLY 109 - HG12 ILE 103 15.42 +/- 0.56 0.005% * 0.1510% (0.42 0.02 0.02) = 0.000% HN GLN 90 - HG12 ILE 103 17.46 +/- 0.54 0.002% * 0.2716% (0.76 0.02 0.02) = 0.000% HN SER 82 - HG12 ILE 103 18.97 +/- 0.63 0.001% * 0.0639% (0.18 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 3121 (1.18, 1.82, 28.60 ppm): 6 chemical-shift based assignments, quality = 0.581, support = 4.3, residual support = 138.4: O T HG13 ILE 103 - HG12 ILE 103 1.75 +/- 0.00 99.991% * 99.2748% (0.58 10.00 4.30 138.42) = 100.000% kept QG2 THR 94 - HG12 ILE 103 8.74 +/- 0.34 0.007% * 0.1045% (0.61 1.00 0.02 0.02) = 0.000% T HB3 LEU 71 - HG12 ILE 103 12.71 +/- 0.68 0.001% * 0.4220% (0.25 10.00 0.02 0.02) = 0.000% QG2 VAL 107 - HG12 ILE 103 11.84 +/- 0.40 0.001% * 0.0380% (0.22 1.00 0.02 0.02) = 0.000% HB3 LYS+ 112 - HG12 ILE 103 22.00 +/- 0.67 0.000% * 0.1095% (0.64 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HG12 ILE 103 23.44 +/- 0.70 0.000% * 0.0513% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 0 structures by 0.00 A, kept. Peak 3122 (0.98, 1.82, 28.60 ppm): 8 chemical-shift based assignments, quality = 0.454, support = 4.73, residual support = 138.4: O T QD1 ILE 103 - HG12 ILE 103 2.13 +/- 0.01 91.621% * 32.5765% (0.39 10.00 4.62 138.42) = 84.320% kept O T QG2 ILE 103 - HG12 ILE 103 3.19 +/- 0.08 8.312% * 66.7776% (0.80 10.00 5.35 138.42) = 15.680% kept QD2 LEU 40 - HG12 ILE 103 7.31 +/- 0.45 0.061% * 0.0633% (0.76 1.00 0.02 0.02) = 0.000% T QD2 LEU 71 - HG12 ILE 103 12.69 +/- 0.57 0.002% * 0.4059% (0.49 10.00 0.02 0.02) = 0.000% QD1 LEU 67 - HG12 ILE 103 13.60 +/- 2.00 0.002% * 0.0646% (0.77 1.00 0.02 0.02) = 0.000% HB VAL 75 - HG12 ILE 103 13.94 +/- 0.63 0.001% * 0.0251% (0.30 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HG12 ILE 103 15.04 +/- 0.45 0.001% * 0.0207% (0.25 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG12 ILE 103 18.60 +/- 0.54 0.000% * 0.0663% (0.79 1.00 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.00 A, kept. Peak 3123 (0.70, 1.82, 28.60 ppm): 2 chemical-shift based assignments, quality = 0.718, support = 4.62, residual support = 23.5: QD1 LEU 98 - HG12 ILE 103 2.21 +/- 0.52 99.996% * 99.6886% (0.72 4.62 23.46) = 100.000% kept QG2 ILE 19 - HG12 ILE 103 14.34 +/- 0.59 0.004% * 0.3114% (0.52 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 3124 (0.95, 1.16, 28.60 ppm): 5 chemical-shift based assignments, quality = 0.757, support = 4.05, residual support = 138.4: O QD1 ILE 103 - HG13 ILE 103 2.13 +/- 0.02 64.722% * 79.4816% (0.84 3.97 138.42) = 88.159% kept O QG2 ILE 103 - HG13 ILE 103 2.37 +/- 0.15 35.275% * 19.5877% (0.18 4.66 138.42) = 11.841% kept QD2 LEU 71 - HG13 ILE 103 12.64 +/- 0.49 0.002% * 0.3483% (0.73 0.02 0.02) = 0.000% QG2 ILE 119 - HG13 ILE 103 14.01 +/- 0.49 0.001% * 0.4628% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG13 ILE 103 17.55 +/- 0.50 0.000% * 0.1196% (0.25 0.02 0.02) = 0.000% Distance limit 2.51 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 = 2.24, residual support = 23.5: QD1 LEU 98 - HG13 ILE 103 1.89 +/- 0.23 99.999% * 99.3603% (0.90 2.24 23.46) = 100.000% kept QG2 ILE 19 - HG13 ILE 103 14.02 +/- 0.60 0.001% * 0.6397% (0.65 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 3126 (7.17, 0.96, 13.94 ppm): 4 chemical-shift based assignments, quality = 0.549, support = 0.02, residual support = 0.02: QD PHE 59 - QD1 ILE 103 11.62 +/- 0.62 41.611% * 17.5479% (0.45 0.02 0.02) = 36.418% kept HD1 TRP 27 - QD1 ILE 103 11.74 +/- 0.72 39.632% * 17.5479% (0.45 0.02 0.02) = 34.686% kept HE21 GLN 30 - QD1 ILE 103 13.83 +/- 1.14 15.644% * 30.1124% (0.77 0.02 0.02) = 23.495% kept HH2 TRP 49 - QD1 ILE 103 18.29 +/- 1.51 3.112% * 34.7918% (0.89 0.02 0.02) = 5.400% kept Distance limit 3.89 A violated in 20 structures by 6.13 A, eliminated. Peak unassigned. Peak 3127 (7.70, 0.96, 13.94 ppm): 6 chemical-shift based assignments, quality = 0.526, support = 0.0199, residual support = 0.0199: HE3 TRP 87 - QD1 ILE 103 5.46 +/- 0.50 95.598% * 16.9137% (0.52 0.02 0.02) = 94.837% kept HN TRP 87 - QD1 ILE 103 9.45 +/- 0.56 3.592% * 21.6935% (0.67 0.02 0.02) = 4.571% kept HD21 ASN 69 - QD1 ILE 103 15.47 +/- 1.23 0.219% * 20.5212% (0.63 0.02 0.02) = 0.263% HN ALA 91 - QD1 ILE 103 14.21 +/- 1.18 0.379% * 6.6512% (0.21 0.02 0.02) = 0.148% HN GLN 17 - QD1 ILE 103 18.28 +/- 0.83 0.075% * 25.9142% (0.80 0.02 0.02) = 0.115% HN ALA 61 - QD1 ILE 103 16.46 +/- 0.73 0.137% * 8.3063% (0.26 0.02 0.02) = 0.067% Distance limit 3.55 A violated in 20 structures by 1.88 A, eliminated. Peak unassigned. Peak 3128 (8.62, 0.96, 13.94 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 5.7, residual support = 138.4: HN ILE 103 - QD1 ILE 103 3.42 +/- 0.48 99.855% * 99.4086% (0.92 5.70 138.42) = 100.000% kept HN GLY 109 - QD1 ILE 103 11.78 +/- 0.74 0.087% * 0.1836% (0.49 0.02 0.02) = 0.000% HN GLN 90 - QD1 ILE 103 13.23 +/- 0.62 0.041% * 0.3301% (0.87 0.02 0.02) = 0.000% HN SER 82 - QD1 ILE 103 15.14 +/- 0.67 0.018% * 0.0777% (0.21 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.04 A, kept. Peak 3129 (4.29, 1.16, 28.60 ppm): 12 chemical-shift based assignments, quality = 0.726, support = 5.4, residual support = 138.4: O HA ILE 103 - HG13 ILE 103 2.57 +/- 0.26 99.464% * 96.6837% (0.73 5.40 138.42) = 99.999% kept HA LEU 104 - HG13 ILE 103 6.32 +/- 0.23 0.490% * 0.1372% (0.28 0.02 39.03) = 0.001% HA ASP- 44 - HG13 ILE 103 10.20 +/- 0.47 0.033% * 0.4424% (0.90 0.02 0.02) = 0.000% HA ASP- 86 - HG13 ILE 103 13.84 +/- 0.53 0.005% * 0.3582% (0.73 0.02 0.02) = 0.000% HA SER 85 - HG13 ILE 103 16.46 +/- 0.45 0.002% * 0.4120% (0.84 0.02 0.02) = 0.000% HA THR 39 - HG13 ILE 103 14.03 +/- 0.27 0.004% * 0.1372% (0.28 0.02 0.02) = 0.000% HB THR 77 - HG13 ILE 103 17.57 +/- 0.53 0.001% * 0.4120% (0.84 0.02 0.02) = 0.000% HA GLU- 79 - HG13 ILE 103 22.11 +/- 0.55 0.000% * 0.1683% (0.34 0.02 0.02) = 0.000% HA GLU- 14 - HG13 ILE 103 24.74 +/- 1.60 0.000% * 0.3191% (0.65 0.02 0.02) = 0.000% HA ALA 12 - HG13 ILE 103 29.51 +/- 2.11 0.000% * 0.3770% (0.76 0.02 0.02) = 0.000% HA1 GLY 51 - HG13 ILE 103 24.54 +/- 0.48 0.000% * 0.0976% (0.20 0.02 0.02) = 0.000% HA MET 11 - HG13 ILE 103 31.95 +/- 2.40 0.000% * 0.4554% (0.92 0.02 0.02) = 0.000% Distance limit 3.52 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 = 6.24, residual support = 138.4: HN ILE 103 - HG13 ILE 103 4.02 +/- 0.08 99.905% * 99.4601% (1.00 6.24 138.42) = 100.000% kept HN GLY 109 - HG13 ILE 103 13.82 +/- 0.52 0.063% * 0.1676% (0.53 0.02 0.02) = 0.000% HN GLN 90 - HG13 ILE 103 16.48 +/- 0.50 0.021% * 0.3014% (0.95 0.02 0.02) = 0.000% HN SER 82 - HG13 ILE 103 18.65 +/- 0.60 0.010% * 0.0709% (0.22 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.18 A, kept. Peak 3131 (8.60, 0.98, 18.17 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 6.32, residual support = 138.4: HN ILE 103 - QG2 ILE 103 3.54 +/- 0.05 99.880% * 99.2345% (0.69 6.32 138.42) = 100.000% kept HN GLY 109 - QG2 ILE 103 11.34 +/- 0.50 0.097% * 0.4412% (0.97 0.02 0.02) = 0.000% HN GLN 90 - QG2 ILE 103 14.59 +/- 0.45 0.021% * 0.2225% (0.49 0.02 0.02) = 0.000% HE1 HIS 22 - QG2 ILE 103 21.89 +/- 0.66 0.002% * 0.1018% (0.22 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.08 A, kept. Peak 3132 (4.62, 1.86, 38.31 ppm): 3 chemical-shift based assignments, quality = 0.375, support = 4.74, residual support = 22.6: HA LYS+ 102 - HB ILE 103 4.38 +/- 0.16 99.952% * 98.7541% (0.38 4.74 22.60) = 100.000% kept HA ALA 20 - HB ILE 103 21.00 +/- 0.49 0.009% * 1.0259% (0.92 0.02 0.02) = 0.000% HA LEU 71 - HB ILE 103 16.29 +/- 0.37 0.040% * 0.2199% (0.20 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 3 structures by 0.42 A, kept. Peak 3133 (2.98, 1.04, 43.48 ppm): 5 chemical-shift based assignments, quality = 0.821, support = 4.73, residual support = 18.8: T HB2 PHE 97 - HB2 LEU 104 3.14 +/- 0.43 95.827% * 99.7054% (0.82 10.00 4.73 18.80) = 99.998% kept QE LYS+ 99 - HB2 LEU 104 6.24 +/- 0.83 3.577% * 0.0263% (0.22 1.00 0.02 18.75) = 0.001% QE LYS+ 106 - HB2 LEU 104 8.23 +/- 1.05 0.582% * 0.0945% (0.78 1.00 0.02 0.02) = 0.001% HB3 PHE 60 - HB2 LEU 104 15.39 +/- 1.10 0.010% * 0.0765% (0.63 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HB2 LEU 104 18.84 +/- 0.41 0.003% * 0.0973% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.03 A, kept. Peak 3134 (7.80, 1.04, 43.48 ppm): 2 chemical-shift based assignments, quality = 0.821, support = 6.35, residual support = 38.0: HN ASP- 105 - HB2 LEU 104 2.28 +/- 0.22 100.000% * 99.8753% (0.82 6.35 38.00) = 100.000% kept HN ALA 88 - HB2 LEU 104 19.59 +/- 0.56 0.000% * 0.1247% (0.33 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 3135 (9.36, 1.04, 43.48 ppm): 2 chemical-shift based assignments, quality = 0.357, support = 7.38, residual support = 216.2: O HN LEU 104 - HB2 LEU 104 2.46 +/- 0.09 99.996% * 99.3469% (0.36 7.38 216.21) = 100.000% kept HN PHE 72 - HB2 LEU 104 13.35 +/- 0.34 0.004% * 0.6531% (0.87 0.02 0.02) = 0.000% Distance limit 3.40 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 = 6.88, residual support = 216.2: O HN LEU 104 - HB3 LEU 104 3.61 +/- 0.06 99.979% * 99.8094% (0.71 6.88 216.21) = 100.000% kept HN PHE 72 - HB3 LEU 104 14.78 +/- 0.39 0.021% * 0.1906% (0.46 0.02 0.02) = 0.000% Distance limit 3.80 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 = 7.44, residual support = 216.2: HN LEU 104 - HG LEU 104 2.81 +/- 0.27 99.990% * 99.8238% (0.92 7.44 216.21) = 100.000% kept HN PHE 72 - HG LEU 104 13.33 +/- 0.50 0.010% * 0.1762% (0.61 0.02 0.02) = 0.000% Distance limit 3.33 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 = 18.7: HN LYS+ 99 - HG LEU 104 2.94 +/- 0.31 95.079% * 96.3289% (0.98 1.50 18.75) = 99.930% kept HE1 HIS 122 - HG LEU 104 9.98 +/- 2.91 4.917% * 1.3074% (1.00 0.02 0.02) = 0.070% HN GLN 30 - HG LEU 104 17.33 +/- 0.49 0.002% * 0.5875% (0.45 0.02 0.02) = 0.000% HN GLU- 14 - HG LEU 104 23.55 +/- 1.31 0.000% * 1.2844% (0.98 0.02 0.02) = 0.000% HN ASP- 86 - HG LEU 104 20.36 +/- 0.47 0.001% * 0.4918% (0.38 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 3140 (9.36, 0.60, 26.08 ppm): 6 chemical-shift based assignments, quality = 0.383, support = 6.71, residual support = 204.8: HN LEU 104 - QD1 LEU 104 4.07 +/- 0.25 77.266% * 77.7035% (0.40 6.88 216.21) = 93.536% kept HN PHE 72 - QD1 LEU 73 5.19 +/- 0.28 19.224% * 21.5641% (0.18 4.27 40.05) = 6.458% kept HN PHE 72 - QD1 LEU 63 7.45 +/- 0.64 2.489% * 0.1010% (0.18 0.02 19.16) = 0.004% HN PHE 72 - QD1 LEU 104 11.48 +/- 0.45 0.155% * 0.5482% (0.96 0.02 0.02) = 0.001% HN LEU 104 - QD1 LEU 63 9.05 +/- 0.48 0.707% * 0.0416% (0.07 0.02 0.02) = 0.000% HN LEU 104 - QD1 LEU 73 11.63 +/- 0.74 0.158% * 0.0416% (0.07 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.16 A, kept. Peak 3141 (1.75, 0.60, 26.08 ppm): 12 chemical-shift based assignments, quality = 0.397, support = 3.27, residual support = 18.7: T HB2 LYS+ 99 - QD1 LEU 104 2.15 +/- 0.28 99.613% * 97.1108% (0.40 10.00 3.27 18.75) = 100.000% kept T HB VAL 43 - QD1 LEU 104 10.52 +/- 0.54 0.009% * 1.2428% (0.51 10.00 0.02 0.02) = 0.000% HB VAL 43 - QD1 LEU 73 6.15 +/- 0.83 0.296% * 0.0229% (0.09 1.00 0.02 7.61) = 0.000% T HB2 LYS+ 99 - QD1 LEU 63 10.48 +/- 0.91 0.009% * 0.1789% (0.07 10.00 0.02 0.02) = 0.000% HB VAL 43 - QD1 LEU 63 7.82 +/- 0.22 0.058% * 0.0229% (0.09 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 99 - QD1 LEU 73 11.97 +/- 0.89 0.004% * 0.1789% (0.07 10.00 0.02 0.02) = 0.000% T HB ILE 89 - QD1 LEU 104 17.92 +/- 0.54 0.000% * 1.0590% (0.43 10.00 0.02 0.02) = 0.000% HB ILE 89 - QD1 LEU 73 11.94 +/- 0.54 0.004% * 0.0195% (0.08 1.00 0.02 0.02) = 0.000% HB ILE 89 - QD1 LEU 63 13.46 +/- 0.42 0.002% * 0.0195% (0.08 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QD1 LEU 73 13.48 +/- 0.39 0.002% * 0.0195% (0.08 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QD1 LEU 104 22.06 +/- 0.68 0.000% * 0.1059% (0.43 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QD1 LEU 63 17.16 +/- 0.79 0.001% * 0.0195% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.00 A, kept. Peak 3142 (1.76, 0.73, 22.45 ppm): 12 chemical-shift based assignments, quality = 0.897, support = 2.0, residual support = 18.7: HB2 LYS+ 99 - QD2 LEU 104 2.68 +/- 0.29 94.664% * 87.1245% (0.90 1.00 2.00 18.75) = 99.992% kept T HB VAL 43 - QD2 LEU 104 10.46 +/- 0.37 0.032% * 9.3754% (0.97 10.00 0.02 0.02) = 0.004% T HB VAL 43 - QG1 VAL 41 7.59 +/- 0.29 0.226% * 0.5036% (0.05 10.00 0.02 1.84) = 0.001% HB3 GLN 17 - QG2 VAL 18 5.12 +/- 0.55 2.902% * 0.0372% (0.04 1.00 0.02 51.13) = 0.001% HB2 LYS+ 99 - QG1 VAL 41 5.30 +/- 0.38 2.122% * 0.0468% (0.05 1.00 0.02 0.02) = 0.001% T HB VAL 43 - QG2 VAL 18 10.24 +/- 0.65 0.040% * 1.4406% (0.15 10.00 0.02 0.02) = 0.001% QD LYS+ 81 - QG2 VAL 18 15.41 +/- 0.92 0.003% * 0.1378% (0.14 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - QG2 VAL 18 15.36 +/- 0.75 0.003% * 0.1339% (0.14 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QD2 LEU 104 21.78 +/- 0.76 0.000% * 0.8968% (0.92 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QD2 LEU 104 19.19 +/- 0.79 0.001% * 0.2422% (0.25 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QG1 VAL 41 14.68 +/- 0.98 0.004% * 0.0130% (0.01 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QG1 VAL 41 18.39 +/- 0.44 0.001% * 0.0482% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.09 A, kept. Peak 3144 (1.87, 2.23, 47.73 ppm): 13 chemical-shift based assignments, quality = 0.723, support = 3.11, residual support = 40.9: O T HB3 ASP- 105 - HB2 ASP- 105 1.75 +/- 0.00 99.817% * 98.4679% (0.72 10.00 3.11 40.93) = 100.000% kept QB LYS+ 106 - HB2 ASP- 105 5.08 +/- 0.26 0.175% * 0.1263% (0.93 1.00 0.02 19.58) = 0.000% HB ILE 103 - HB2 ASP- 105 8.88 +/- 0.31 0.006% * 0.0885% (0.65 1.00 0.02 3.72) = 0.000% T HB2 MET 92 - HB2 ASP- 105 15.54 +/- 0.68 0.000% * 0.4836% (0.36 10.00 0.02 0.02) = 0.000% HB ILE 56 - HB2 ASP- 105 13.44 +/- 0.72 0.001% * 0.1118% (0.82 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 ASP- 105 16.63 +/- 2.85 0.000% * 0.0834% (0.61 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 ASP- 105 18.09 +/- 0.47 0.000% * 0.1118% (0.82 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB2 ASP- 105 18.21 +/- 0.45 0.000% * 0.0936% (0.69 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 ASP- 105 18.64 +/- 0.56 0.000% * 0.0678% (0.50 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HB2 ASP- 105 16.35 +/- 0.58 0.000% * 0.0287% (0.21 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 ASP- 105 21.39 +/- 0.80 0.000% * 0.1189% (0.87 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 ASP- 105 21.13 +/- 0.74 0.000% * 0.0936% (0.69 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 ASP- 105 22.28 +/- 0.53 0.000% * 0.1243% (0.91 1.00 0.02 0.02) = 0.000% Distance limit 2.44 A violated in 0 structures by 0.00 A, kept. Peak 3145 (0.25, 2.23, 47.73 ppm): 1 chemical-shift based assignment, quality = 0.536, support = 1.5, residual support = 5.08: T QG2 THR 118 - HB2 ASP- 105 2.78 +/- 0.45 100.000% *100.0000% (0.54 10.00 1.50 5.08) = 100.000% kept Distance limit 3.19 A violated in 0 structures by 0.03 A, kept. Peak 3146 (0.25, 1.86, 47.73 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 1.5, residual support = 5.08: T QG2 THR 118 - HB3 ASP- 105 3.11 +/- 0.48 100.000% *100.0000% (0.57 10.00 1.50 5.08) = 100.000% kept Distance limit 3.40 A violated in 0 structures by 0.05 A, kept. Peak 3147 (2.98, 2.23, 47.73 ppm): 5 chemical-shift based assignments, quality = 0.89, support = 4.49, residual support = 53.5: HB2 PHE 97 - HB2 ASP- 105 3.91 +/- 0.32 85.696% * 57.3613% (0.89 4.60 57.56) = 89.328% kept QE LYS+ 106 - HB2 ASP- 105 6.02 +/- 1.12 13.936% * 42.1383% (0.85 3.57 19.58) = 10.672% kept QE LYS+ 99 - HB2 ASP- 105 10.25 +/- 0.90 0.308% * 0.0657% (0.24 0.02 0.02) = 0.000% HB3 PHE 60 - HB2 ASP- 105 13.57 +/- 0.95 0.055% * 0.1914% (0.69 0.02 0.02) = 0.000% HB3 TRP 27 - HB2 ASP- 105 19.95 +/- 0.40 0.005% * 0.2433% (0.87 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.09 A, kept. Peak 3148 (3.00, 1.86, 47.73 ppm): 7 chemical-shift based assignments, quality = 0.86, support = 3.75, residual support = 56.9: T HB2 PHE 97 - HB3 ASP- 105 3.11 +/- 0.38 96.203% * 67.7091% (0.87 10.00 3.76 57.56) = 98.326% kept T QE LYS+ 106 - HB3 ASP- 105 6.85 +/- 1.15 3.455% * 32.0903% (0.41 10.00 3.45 19.58) = 1.674% kept QE LYS+ 99 - HB3 ASP- 105 8.90 +/- 0.84 0.267% * 0.0567% (0.73 1.00 0.02 0.02) = 0.000% QE LYS+ 102 - HB3 ASP- 105 11.34 +/- 0.83 0.055% * 0.0195% (0.25 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HB3 ASP- 105 13.84 +/- 0.97 0.015% * 0.0195% (0.25 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HB3 ASP- 105 19.80 +/- 0.48 0.002% * 0.0700% (0.90 1.00 0.02 0.02) = 0.000% QE LYS+ 38 - HB3 ASP- 105 18.32 +/- 0.73 0.003% * 0.0350% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 3149 (4.79, 1.86, 47.73 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 3.1, residual support = 40.9: O T HA ASP- 105 - HB3 ASP- 105 2.97 +/- 0.05 99.999% * 99.8608% (0.87 10.00 3.10 40.93) = 100.000% kept HA LEU 80 - HB3 ASP- 105 23.21 +/- 0.62 0.000% * 0.0516% (0.45 1.00 0.02 0.02) = 0.000% HB THR 23 - HB3 ASP- 105 26.03 +/- 0.57 0.000% * 0.0698% (0.61 1.00 0.02 0.02) = 0.000% HA THR 23 - HB3 ASP- 105 25.18 +/- 0.49 0.000% * 0.0178% (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 3150 (7.80, 1.86, 47.73 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 4.49, residual support = 40.9: O HN ASP- 105 - HB3 ASP- 105 2.73 +/- 0.25 99.999% * 99.8234% (0.95 4.49 40.93) = 100.000% kept HN ALA 88 - HB3 ASP- 105 19.32 +/- 0.53 0.001% * 0.1766% (0.38 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 3151 (8.99, 1.86, 47.73 ppm): 2 chemical-shift based assignments, quality = 0.175, support = 3.73, residual support = 19.6: HN LYS+ 106 - HB3 ASP- 105 3.82 +/- 0.34 99.652% * 99.5293% (0.18 3.73 19.58) = 99.998% kept HN VAL 41 - HB3 ASP- 105 9.96 +/- 0.37 0.348% * 0.4707% (0.15 0.02 0.02) = 0.002% Distance limit 3.76 A violated in 0 structures by 0.15 A, kept. Peak 3152 (7.13, 2.23, 47.73 ppm): 3 chemical-shift based assignments, quality = 0.873, support = 3.39, residual support = 57.6: QD PHE 97 - HB2 ASP- 105 2.98 +/- 0.69 99.979% * 99.3078% (0.87 3.39 57.56) = 100.000% kept HZ3 TRP 87 - HB2 ASP- 105 13.72 +/- 0.67 0.020% * 0.5508% (0.82 0.02 0.02) = 0.000% HE3 TRP 49 - HB2 ASP- 105 23.47 +/- 1.18 0.001% * 0.1414% (0.21 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.01 A, kept. Peak 3153 (7.80, 2.23, 47.73 ppm): 2 chemical-shift based assignments, quality = 0.895, support = 4.6, residual support = 40.9: O HN ASP- 105 - HB2 ASP- 105 3.61 +/- 0.12 99.995% * 99.8280% (0.89 4.60 40.93) = 100.000% kept HN ALA 88 - HB2 ASP- 105 18.70 +/- 0.62 0.005% * 0.1720% (0.36 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 3154 (8.99, 2.23, 47.73 ppm): 2 chemical-shift based assignments, quality = 0.166, support = 3.73, residual support = 19.6: HN LYS+ 106 - HB2 ASP- 105 2.61 +/- 0.19 99.980% * 99.5299% (0.17 3.73 19.58) = 100.000% kept HN VAL 41 - HB2 ASP- 105 11.13 +/- 0.38 0.020% * 0.4701% (0.15 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 3155 (5.30, 5.63, 56.31 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 1.08, residual support = 2.15: T HA MET 96 - HA LYS+ 106 2.70 +/- 0.41 99.973% * 99.9197% (0.87 10.00 1.08 2.15) = 100.000% kept HA PHE 72 - HA LYS+ 106 11.15 +/- 0.32 0.027% * 0.0803% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 3156 (7.15, 5.63, 56.31 ppm): 2 chemical-shift based assignments, quality = 0.448, support = 3.93, residual support = 10.4: QD PHE 97 - HA LYS+ 106 3.66 +/- 0.29 99.789% * 99.5754% (0.45 3.93 10.40) = 99.999% kept HZ3 TRP 87 - HA LYS+ 106 10.56 +/- 0.57 0.211% * 0.4246% (0.38 0.02 0.02) = 0.001% Distance limit 3.73 A violated in 0 structures by 0.09 A, kept. Peak 3157 (8.40, 5.63, 56.31 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 2.99, residual support = 10.4: HN PHE 97 - HA LYS+ 106 3.29 +/- 0.28 99.666% * 99.1300% (0.90 2.99 10.40) = 99.998% kept HN LEU 115 - HA LYS+ 106 8.82 +/- 0.24 0.296% * 0.6641% (0.90 0.02 0.02) = 0.002% HN ASP- 113 - HA LYS+ 106 12.47 +/- 0.27 0.038% * 0.2059% (0.28 0.02 0.02) = 0.000% Distance limit 3.60 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 = 135.7: O HN LYS+ 106 - HA LYS+ 106 2.89 +/- 0.02 100.000% *100.0000% (0.61 5.19 135.72) = 100.000% kept Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 3159 (9.57, 5.63, 56.31 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 4.28, residual support = 25.4: O HN VAL 107 - HA LYS+ 106 2.20 +/- 0.02 100.000% * 99.5304% (0.99 4.28 25.38) = 100.000% kept HN GLY 51 - HA LYS+ 106 18.75 +/- 0.45 0.000% * 0.4696% (1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 3160 (8.99, 1.87, 37.27 ppm): 2 chemical-shift based assignments, quality = 0.175, support = 5.41, residual support = 135.7: O HN LYS+ 106 - QB LYS+ 106 3.11 +/- 0.26 99.918% * 99.6753% (0.18 5.41 135.72) = 100.000% kept HN VAL 41 - QB LYS+ 106 10.56 +/- 0.50 0.082% * 0.3247% (0.15 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 3161 (9.57, 1.87, 37.27 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 4.88, residual support = 25.4: HN VAL 107 - QB LYS+ 106 3.29 +/- 0.08 99.994% * 99.5881% (0.99 4.88 25.38) = 100.000% kept HN GLY 51 - QB LYS+ 106 16.75 +/- 0.47 0.006% * 0.4119% (1.00 0.02 0.02) = 0.000% Distance limit 3.64 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 = 5.95, residual support = 135.7: O T HG3 LYS+ 106 - QB LYS+ 106 2.44 +/- 0.04 99.724% * 94.0497% (0.61 10.00 5.95 135.72) = 99.998% kept T QB LEU 98 - QB LYS+ 106 7.60 +/- 0.42 0.115% * 1.1260% (0.73 10.00 0.02 0.02) = 0.001% T HG3 LYS+ 102 - QB LYS+ 106 11.52 +/- 1.08 0.011% * 1.2416% (0.80 10.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QB LYS+ 106 8.46 +/- 1.26 0.085% * 0.0637% (0.41 1.00 0.02 0.02) = 0.000% HB VAL 42 - QB LYS+ 106 9.81 +/- 0.48 0.025% * 0.1391% (0.90 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QB LYS+ 106 17.53 +/- 0.73 0.001% * 1.4668% (0.95 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QB LYS+ 106 18.13 +/- 0.75 0.001% * 1.3906% (0.90 10.00 0.02 0.02) = 0.000% HB3 PRO 93 - QB LYS+ 106 9.68 +/- 0.43 0.027% * 0.0210% (0.14 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QB LYS+ 106 13.56 +/- 0.69 0.004% * 0.1295% (0.84 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QB LYS+ 106 13.61 +/- 0.34 0.003% * 0.1126% (0.73 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QB LYS+ 106 14.51 +/- 0.59 0.002% * 0.0695% (0.45 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QB LYS+ 106 14.48 +/- 0.77 0.002% * 0.0431% (0.28 1.00 0.02 0.02) = 0.000% QB ALA 12 - QB LYS+ 106 23.33 +/- 1.21 0.000% * 0.1467% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 3163 (1.03, 1.87, 37.27 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 0.568, residual support = 0.564: QG2 VAL 108 - QB LYS+ 106 2.94 +/- 0.14 99.448% * 93.1495% (1.00 0.57 0.56) = 99.982% kept HB2 LEU 104 - QB LYS+ 106 7.19 +/- 0.12 0.477% * 3.2197% (0.98 0.02 0.02) = 0.017% QD1 ILE 119 - QB LYS+ 106 10.01 +/- 0.27 0.066% * 2.5103% (0.76 0.02 0.02) = 0.002% HG3 LYS+ 112 - QB LYS+ 106 14.04 +/- 0.54 0.009% * 1.1205% (0.34 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 3164 (1.16, 1.87, 37.27 ppm): 6 chemical-shift based assignments, quality = 0.759, support = 4.25, residual support = 24.6: QG2 VAL 107 - QB LYS+ 106 5.54 +/- 0.08 7.007% * 98.6427% (0.76 4.39 25.38) = 96.818% kept QG2 THR 94 - QB LYS+ 106 3.72 +/- 0.38 74.984% * 0.1635% (0.28 0.02 0.02) = 1.717% kept HG13 ILE 103 - QB LYS+ 106 5.03 +/- 0.58 17.664% * 0.5867% (1.00 0.02 0.02) = 1.452% kept HG2 LYS+ 121 - QB LYS+ 106 9.50 +/- 0.37 0.296% * 0.3093% (0.53 0.02 0.02) = 0.013% HB3 LYS+ 112 - QB LYS+ 106 13.73 +/- 0.41 0.031% * 0.1815% (0.31 0.02 0.02) = 0.001% QB ALA 20 - QB LYS+ 106 14.97 +/- 0.60 0.018% * 0.1164% (0.20 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.13 A, kept. Peak 3165 (7.32, 1.55, 25.23 ppm): 18 chemical-shift based assignments, quality = 0.133, support = 5.43, residual support = 105.0: HN LYS+ 81 - QG LYS+ 81 2.03 +/- 0.15 99.961% * 83.4843% (0.13 5.43 105.05) = 99.999% kept HE3 TRP 27 - HG2 LYS+ 33 9.05 +/- 0.38 0.015% * 2.2630% (0.98 0.02 0.02) = 0.000% QE PHE 95 - HG2 LYS+ 106 10.27 +/- 0.91 0.007% * 0.7927% (0.34 0.02 0.02) = 0.000% HN THR 23 - QG LYS+ 81 9.85 +/- 0.57 0.009% * 0.5816% (0.25 0.02 0.02) = 0.000% HE3 TRP 27 - QG LYS+ 81 12.16 +/- 0.36 0.002% * 1.0835% (0.47 0.02 0.02) = 0.000% HN THR 23 - HG2 LYS+ 33 12.88 +/- 0.97 0.002% * 1.2147% (0.53 0.02 0.02) = 0.000% HE3 TRP 27 - HG2 LYS+ 106 15.45 +/- 1.30 0.001% * 1.3725% (0.59 0.02 0.02) = 0.000% QE PHE 95 - HG2 LYS+ 33 16.24 +/- 1.12 0.001% * 1.3071% (0.57 0.02 0.02) = 0.000% QD PHE 55 - HG2 LYS+ 106 15.97 +/- 0.82 0.001% * 1.3245% (0.57 0.02 0.02) = 0.000% QE PHE 95 - QG LYS+ 81 14.56 +/- 0.46 0.001% * 0.6258% (0.27 0.02 0.02) = 0.000% HN LEU 67 - HG2 LYS+ 33 14.93 +/- 1.46 0.001% * 0.4569% (0.20 0.02 0.02) = 0.000% QD PHE 55 - QG LYS+ 81 18.60 +/- 0.88 0.000% * 1.0456% (0.45 0.02 0.02) = 0.000% QD PHE 55 - HG2 LYS+ 33 24.98 +/- 1.36 0.000% * 2.1840% (0.95 0.02 0.02) = 0.000% HN LYS+ 81 - HG2 LYS+ 33 20.21 +/- 0.63 0.000% * 0.6419% (0.28 0.02 0.02) = 0.000% HN LEU 67 - HG2 LYS+ 106 17.76 +/- 1.09 0.000% * 0.2771% (0.12 0.02 0.02) = 0.000% HN THR 23 - HG2 LYS+ 106 21.18 +/- 1.44 0.000% * 0.7367% (0.32 0.02 0.02) = 0.000% HN LYS+ 81 - HG2 LYS+ 106 20.11 +/- 1.27 0.000% * 0.3893% (0.17 0.02 0.02) = 0.000% HN LEU 67 - QG LYS+ 81 23.90 +/- 0.33 0.000% * 0.2188% (0.09 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 3166 (8.00, 1.55, 25.23 ppm): 9 chemical-shift based assignments, quality = 0.271, support = 0.768, residual support = 1.54: HN GLU- 79 - QG LYS+ 81 3.84 +/- 0.07 99.245% * 81.6687% (0.27 0.77 1.54) = 99.981% kept HN VAL 70 - HG2 LYS+ 33 10.88 +/- 1.53 0.287% * 3.8178% (0.49 0.02 0.02) = 0.014% HN THR 94 - HG2 LYS+ 106 10.45 +/- 1.08 0.336% * 0.9414% (0.12 0.02 0.02) = 0.004% HN THR 94 - QG LYS+ 81 12.18 +/- 0.43 0.101% * 0.7432% (0.09 0.02 0.02) = 0.001% HN VAL 70 - HG2 LYS+ 106 17.34 +/- 0.92 0.013% * 2.3154% (0.30 0.02 0.02) = 0.000% HN GLU- 79 - HG2 LYS+ 33 20.04 +/- 0.55 0.005% * 4.4405% (0.57 0.02 0.02) = 0.000% HN GLU- 79 - HG2 LYS+ 106 19.92 +/- 1.45 0.006% * 2.6931% (0.34 0.02 0.02) = 0.000% HN THR 94 - HG2 LYS+ 33 19.65 +/- 0.77 0.006% * 1.5522% (0.20 0.02 0.02) = 0.000% HN VAL 70 - QG LYS+ 81 23.84 +/- 0.38 0.002% * 1.8279% (0.23 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.04 A, kept. Peak 3167 (5.66, 1.37, 25.37 ppm): 4 chemical-shift based assignments, quality = 0.175, support = 5.66, residual support = 135.7: O HA LYS+ 106 - HG3 LYS+ 106 3.08 +/- 0.31 99.972% * 99.5648% (0.18 5.66 135.72) = 100.000% kept HA LYS+ 106 - HG3 LYS+ 102 13.20 +/- 1.03 0.023% * 0.0641% (0.03 0.02 0.02) = 0.000% HA LYS+ 106 - HG3 LYS+ 33 18.70 +/- 0.48 0.002% * 0.2235% (0.11 0.02 0.02) = 0.000% HA LYS+ 106 - HG3 LYS+ 65 18.17 +/- 0.69 0.003% * 0.1476% (0.07 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 3168 (3.19, 2.40, 36.05 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 4.31, residual support = 45.6: T HB2 PHE 95 - HB VAL 107 1.83 +/- 0.10 100.000% *100.0000% (0.69 10.00 4.31 45.57) = 100.000% kept Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 3169 (1.15, 2.40, 36.05 ppm): 6 chemical-shift based assignments, quality = 0.72, support = 3.2, residual support = 55.1: O T QG2 VAL 107 - HB VAL 107 2.13 +/- 0.02 99.922% * 99.7352% (0.72 10.00 3.20 55.05) = 100.000% kept HG13 ILE 119 - HB VAL 107 7.81 +/- 1.02 0.060% * 0.0199% (0.14 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - HB VAL 107 10.10 +/- 0.36 0.009% * 0.0971% (0.70 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HB VAL 107 10.37 +/- 0.48 0.008% * 0.0651% (0.47 1.00 0.02 0.02) = 0.000% QB ALA 20 - HB VAL 107 14.89 +/- 0.48 0.001% * 0.0651% (0.47 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HB VAL 107 16.52 +/- 0.59 0.000% * 0.0176% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 2.79 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 = 55.1: O T QG1 VAL 107 - HB VAL 107 2.12 +/- 0.01 99.934% * 99.7552% (0.71 10.00 3.31 55.05) = 100.000% kept HG13 ILE 119 - HB VAL 107 7.81 +/- 1.02 0.058% * 0.0227% (0.16 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB VAL 107 10.82 +/- 0.89 0.007% * 0.0850% (0.61 1.00 0.02 0.02) = 0.000% QG1 VAL 24 - HB VAL 107 17.78 +/- 0.95 0.000% * 0.0939% (0.67 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HB VAL 107 16.52 +/- 0.59 0.000% * 0.0254% (0.18 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HB VAL 107 17.22 +/- 0.50 0.000% * 0.0178% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 3172 (0.59, 2.40, 36.05 ppm): 7 chemical-shift based assignments, quality = 0.703, support = 0.618, residual support = 0.147: QD1 LEU 63 - HB VAL 107 4.70 +/- 0.48 66.597% * 87.9795% (0.71 0.62 0.15) = 98.820% kept QD2 LEU 115 - HB VAL 107 5.96 +/- 0.40 19.232% * 2.6516% (0.67 0.02 5.50) = 0.860% QD2 LEU 63 - HB VAL 107 6.19 +/- 0.61 13.251% * 1.2878% (0.33 0.02 0.15) = 0.288% QD1 LEU 104 - HB VAL 107 10.43 +/- 0.36 0.552% * 1.9731% (0.50 0.02 0.02) = 0.018% QD1 LEU 73 - HB VAL 107 12.43 +/- 0.61 0.219% * 2.8156% (0.71 0.02 0.02) = 0.010% QD2 LEU 80 - HB VAL 107 15.48 +/- 0.52 0.051% * 2.5761% (0.65 0.02 0.02) = 0.002% QG1 VAL 83 - HB VAL 107 13.93 +/- 0.40 0.099% * 0.7163% (0.18 0.02 0.02) = 0.001% Distance limit 3.84 A violated in 13 structures by 0.86 A, eliminated. Peak unassigned. Peak 3173 (7.03, 2.40, 36.05 ppm): 2 chemical-shift based assignments, quality = 0.63, support = 3.86, residual support = 45.6: QD PHE 95 - HB VAL 107 2.27 +/- 0.43 99.995% * 99.8340% (0.63 3.86 45.57) = 100.000% kept HN ALA 47 - HB VAL 107 12.93 +/- 0.58 0.005% * 0.1660% (0.20 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 3174 (7.15, 2.40, 36.05 ppm): 2 chemical-shift based assignments, quality = 0.325, support = 0.02, residual support = 2.48: QD PHE 97 - HB VAL 107 5.08 +/- 0.23 99.747% * 54.4328% (0.33 0.02 2.48) = 99.788% kept HZ3 TRP 87 - HB VAL 107 13.86 +/- 0.49 0.253% * 45.5672% (0.27 0.02 0.02) = 0.212% Distance limit 3.67 A violated in 20 structures by 1.41 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 = 55.1: O HN VAL 107 - HB VAL 107 2.32 +/- 0.07 99.999% * 99.3983% (0.72 3.33 55.05) = 100.000% kept HN GLY 51 - HB VAL 107 15.66 +/- 0.54 0.001% * 0.6017% (0.73 0.02 0.02) = 0.000% Distance limit 3.23 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 3.64 +/- 0.35 100.000% *100.0000% (0.47 3.24 45.57) = 100.000% kept Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 3177 (1.15, 1.09, 63.87 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 3.52, residual support = 55.0: O QG2 VAL 107 - QG1 VAL 107 2.06 +/- 0.05 99.610% * 96.6823% (0.99 1.00 3.52 55.05) = 99.996% kept T HG13 ILE 119 - QG1 VAL 107 5.85 +/- 0.87 0.309% * 1.0963% (0.20 10.00 0.02 0.02) = 0.004% HG2 LYS+ 121 - QG1 VAL 107 7.04 +/- 0.20 0.065% * 0.5346% (0.97 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - QG1 VAL 107 9.06 +/- 0.48 0.015% * 0.3584% (0.65 1.00 0.02 0.02) = 0.000% T HB3 LEU 31 - QG1 VAL 107 14.96 +/- 0.48 0.001% * 0.9701% (0.18 10.00 0.02 0.02) = 0.000% QB ALA 20 - QG1 VAL 107 13.87 +/- 0.41 0.001% * 0.3584% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 3178 (2.39, 1.09, 63.87 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 3.31, residual support = 55.1: O T HB VAL 107 - QG1 VAL 107 2.12 +/- 0.01 99.743% * 99.5757% (0.65 10.00 3.31 55.05) = 100.000% kept HB2 GLN 116 - QG1 VAL 107 6.17 +/- 0.13 0.167% * 0.0270% (0.18 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - QG1 VAL 107 7.17 +/- 0.62 0.082% * 0.0384% (0.25 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - QG1 VAL 107 10.82 +/- 0.39 0.006% * 0.0384% (0.25 1.00 0.02 0.02) = 0.000% QG GLN 32 - QG1 VAL 107 17.94 +/- 0.51 0.000% * 0.1536% (1.00 1.00 0.02 0.02) = 0.000% QG GLU- 79 - QG1 VAL 107 17.46 +/- 0.43 0.000% * 0.1286% (0.84 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - QG1 VAL 107 15.88 +/- 0.48 0.001% * 0.0384% (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 3179 (2.39, 1.15, 62.58 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 3.2, residual support = 55.1: O T HB VAL 107 - QG2 VAL 107 2.13 +/- 0.02 99.621% * 99.2330% (0.65 10.00 3.20 55.05) = 99.999% kept T QE LYS+ 112 - QG2 VAL 107 6.18 +/- 0.62 0.238% * 0.3825% (0.25 10.00 0.02 0.02) = 0.001% HB2 GLN 116 - QG2 VAL 107 6.51 +/- 0.24 0.124% * 0.0269% (0.18 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - QG2 VAL 107 9.17 +/- 0.45 0.016% * 0.0382% (0.25 1.00 0.02 0.02) = 0.000% QG GLU- 79 - QG2 VAL 107 16.15 +/- 0.48 0.001% * 0.1281% (0.84 1.00 0.02 0.02) = 0.000% QG GLN 32 - QG2 VAL 107 18.60 +/- 0.53 0.000% * 0.1531% (1.00 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - QG2 VAL 107 17.88 +/- 0.49 0.000% * 0.0382% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 3180 (2.01, 1.15, 62.58 ppm): 12 chemical-shift based assignments, quality = 0.647, support = 1.74, residual support = 5.43: T QB GLU- 114 - QG2 VAL 107 3.06 +/- 0.41 89.844% * 98.5355% (0.65 10.00 1.74 5.43) = 99.979% kept HB2 LYS+ 111 - QG2 VAL 107 4.60 +/- 0.23 9.079% * 0.1738% (0.99 1.00 0.02 0.02) = 0.018% T HB ILE 119 - QG2 VAL 107 6.93 +/- 0.58 1.032% * 0.3071% (0.18 10.00 0.02 0.02) = 0.004% HB2 GLN 17 - QG2 VAL 107 15.27 +/- 0.93 0.007% * 0.1754% (1.00 1.00 0.02 0.02) = 0.000% HB ILE 19 - QG2 VAL 107 14.60 +/- 0.39 0.009% * 0.0993% (0.57 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QG2 VAL 107 15.97 +/- 0.89 0.005% * 0.1404% (0.80 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QG2 VAL 107 16.58 +/- 0.65 0.004% * 0.1754% (1.00 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QG2 VAL 107 15.31 +/- 1.75 0.008% * 0.0854% (0.49 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - QG2 VAL 107 17.57 +/- 0.64 0.003% * 0.0721% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QG2 VAL 107 15.99 +/- 0.46 0.005% * 0.0307% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QG2 VAL 107 22.11 +/- 0.22 0.001% * 0.1659% (0.95 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QG2 VAL 107 18.48 +/- 0.18 0.002% * 0.0390% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 3 structures by 0.30 A, kept. Peak 3181 (0.59, 1.09, 63.87 ppm): 7 chemical-shift based assignments, quality = 0.89, support = 0.0198, residual support = 0.503: T QD1 LEU 63 - QG1 VAL 107 4.28 +/- 0.57 43.052% * 27.7914% (0.98 10.00 0.02 0.15) = 78.018% kept T QD2 LEU 63 - QG1 VAL 107 5.01 +/- 0.68 17.083% * 12.7115% (0.45 10.00 0.02 0.15) = 14.160% kept QD2 LEU 115 - QG1 VAL 107 4.35 +/- 0.27 38.931% * 2.6173% (0.92 1.00 0.02 5.50) = 6.644% kept T QD1 LEU 104 - QG1 VAL 107 8.20 +/- 0.30 0.760% * 19.4758% (0.69 10.00 0.02 0.02) = 0.966% T QD1 LEU 73 - QG1 VAL 107 11.61 +/- 0.52 0.103% * 27.7914% (0.98 10.00 0.02 0.02) = 0.187% T QG1 VAL 83 - QG1 VAL 107 13.13 +/- 0.35 0.046% * 7.0698% (0.25 10.00 0.02 0.02) = 0.021% QD2 LEU 80 - QG1 VAL 107 14.51 +/- 0.46 0.025% * 2.5428% (0.90 1.00 0.02 0.02) = 0.004% Distance limit 2.78 A violated in 18 structures by 0.84 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 = 5.5: QD1 LEU 115 - QG2 VAL 107 3.35 +/- 0.47 99.740% * 97.7652% (0.38 1.32 5.50) = 99.994% kept QG1 VAL 75 - QG2 VAL 107 9.69 +/- 0.66 0.260% * 2.2348% (0.57 0.02 0.02) = 0.006% Distance limit 3.51 A violated in 0 structures by 0.10 A, kept. Peak 3183 (0.70, 1.15, 62.58 ppm): 2 chemical-shift based assignments, quality = 0.88, support = 0.02, residual support = 0.02: QD1 LEU 98 - QG2 VAL 107 8.59 +/- 0.27 90.944% * 58.0948% (0.90 0.02 0.02) = 93.298% kept QG2 ILE 19 - QG2 VAL 107 12.65 +/- 0.33 9.056% * 41.9052% (0.65 0.02 0.02) = 6.702% kept Distance limit 3.20 A violated in 20 structures by 5.25 A, eliminated. Peak unassigned. Peak 3184 (4.50, 1.15, 62.58 ppm): 5 chemical-shift based assignments, quality = 0.448, support = 3.63, residual support = 55.1: O T HA VAL 107 - QG2 VAL 107 2.57 +/- 0.09 98.058% * 99.4123% (0.45 10.00 3.63 55.05) = 99.998% kept HA LYS+ 111 - QG2 VAL 107 5.00 +/- 0.14 1.877% * 0.0756% (0.34 1.00 0.02 0.02) = 0.001% HA PRO 52 - QG2 VAL 107 9.16 +/- 0.43 0.051% * 0.1923% (0.87 1.00 0.02 0.02) = 0.000% HA ALA 91 - QG2 VAL 107 11.54 +/- 0.27 0.012% * 0.1345% (0.61 1.00 0.02 0.02) = 0.000% HA TRP 27 - QG2 VAL 107 16.28 +/- 0.32 0.002% * 0.1852% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 3185 (2.07, 1.09, 63.87 ppm): 10 chemical-shift based assignments, quality = 0.29, support = 0.0199, residual support = 0.976: T HB ILE 119 - QG1 VAL 107 5.76 +/- 0.49 52.812% * 33.0939% (0.25 10.00 0.02 0.02) = 84.601% kept HB VAL 108 - QG1 VAL 107 6.13 +/- 0.17 35.562% * 5.9502% (0.45 1.00 0.02 9.35) = 10.243% kept HG2 PRO 58 - QG1 VAL 107 8.31 +/- 0.67 6.916% * 8.5857% (0.65 1.00 0.02 0.02) = 2.874% kept HB2 PRO 93 - QG1 VAL 107 9.09 +/- 0.33 3.353% * 11.0857% (0.84 1.00 0.02 0.02) = 1.799% kept HG3 PRO 52 - QG1 VAL 107 11.70 +/- 0.77 0.785% * 8.5857% (0.65 1.00 0.02 0.02) = 0.326% HB2 ARG+ 54 - QG1 VAL 107 13.44 +/- 0.52 0.330% * 6.9827% (0.53 1.00 0.02 0.02) = 0.112% HB2 GLN 30 - QG1 VAL 107 15.82 +/- 0.41 0.121% * 3.3094% (0.25 1.00 0.02 0.02) = 0.019% HB2 GLU- 14 - QG1 VAL 107 20.75 +/- 1.48 0.025% * 9.6374% (0.73 1.00 0.02 0.02) = 0.012% HB3 GLU- 100 - QG1 VAL 107 16.58 +/- 0.16 0.090% * 2.6265% (0.20 1.00 0.02 0.02) = 0.012% HG2 MET 11 - QG1 VAL 107 26.76 +/- 2.24 0.006% * 10.1428% (0.76 1.00 0.02 0.02) = 0.003% Distance limit 3.21 A violated in 20 structures by 1.94 A, eliminated. Peak unassigned. Peak 3186 (4.14, 1.09, 63.87 ppm): 8 chemical-shift based assignments, quality = 0.898, support = 0.547, residual support = 5.5: HA LEU 115 - QG1 VAL 107 1.87 +/- 0.13 98.455% * 32.6351% (0.90 0.53 5.50) = 97.117% kept HA GLU- 114 - QG1 VAL 107 3.86 +/- 0.30 1.542% * 61.8651% (0.92 0.98 5.43) = 2.883% kept HA1 GLY 101 - QG1 VAL 107 14.80 +/- 0.85 0.000% * 1.3507% (0.99 0.02 0.02) = 0.000% HA ARG+ 54 - QG1 VAL 107 12.42 +/- 0.53 0.001% * 0.4648% (0.34 0.02 0.02) = 0.000% HA ALA 34 - QG1 VAL 107 15.82 +/- 0.30 0.000% * 1.3358% (0.98 0.02 0.02) = 0.000% HA ALA 124 - QG1 VAL 107 12.90 +/- 0.54 0.001% * 0.3398% (0.25 0.02 0.02) = 0.000% HA ASN 28 - QG1 VAL 107 16.78 +/- 0.27 0.000% * 1.1821% (0.87 0.02 0.02) = 0.000% HA THR 26 - QG1 VAL 107 20.46 +/- 0.29 0.000% * 0.8266% (0.61 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 3187 (4.50, 1.09, 63.87 ppm): 5 chemical-shift based assignments, quality = 0.448, support = 3.63, residual support = 55.1: O T HA VAL 107 - QG1 VAL 107 2.26 +/- 0.13 99.828% * 99.4123% (0.45 10.00 3.63 55.05) = 100.000% kept HA LYS+ 111 - QG1 VAL 107 6.62 +/- 0.27 0.164% * 0.0756% (0.34 1.00 0.02 0.02) = 0.000% HA PRO 52 - QG1 VAL 107 11.62 +/- 0.49 0.006% * 0.1923% (0.87 1.00 0.02 0.02) = 0.000% HA ALA 91 - QG1 VAL 107 13.74 +/- 0.30 0.002% * 0.1345% (0.61 1.00 0.02 0.02) = 0.000% HA TRP 27 - QG1 VAL 107 16.64 +/- 0.30 0.001% * 0.1852% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 3188 (7.17, 1.09, 63.87 ppm): 4 chemical-shift based assignments, quality = 0.486, support = 0.02, residual support = 1.79: QD PHE 59 - QG1 VAL 107 3.61 +/- 0.30 99.951% * 17.5479% (0.49 0.02 1.79) = 99.919% kept HH2 TRP 49 - QG1 VAL 107 15.53 +/- 0.84 0.020% * 34.7918% (0.97 0.02 0.02) = 0.039% HE21 GLN 30 - QG1 VAL 107 15.58 +/- 0.66 0.018% * 30.1124% (0.84 0.02 0.02) = 0.030% HD1 TRP 27 - QG1 VAL 107 16.65 +/- 0.31 0.011% * 17.5479% (0.49 0.02 0.02) = 0.011% Distance limit 3.06 A violated in 9 structures by 0.55 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 2.02 +/- 0.37 99.932% * 99.4885% (0.95 3.86 45.57) = 100.000% kept QE PHE 72 - QG2 VAL 107 8.64 +/- 0.96 0.056% * 0.0954% (0.18 0.02 0.02) = 0.000% HN ALA 47 - QG2 VAL 107 10.30 +/- 0.47 0.012% * 0.4162% (0.76 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 3190 (8.40, 1.15, 62.58 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 1.84, residual support = 5.5: HN LEU 115 - QG2 VAL 107 2.80 +/- 0.21 98.346% * 98.5947% (0.90 1.84 5.50) = 99.992% kept HN ASP- 113 - QG2 VAL 107 5.74 +/- 0.21 1.394% * 0.3326% (0.28 0.02 0.02) = 0.005% HN PHE 97 - QG2 VAL 107 7.71 +/- 0.24 0.260% * 1.0728% (0.90 0.02 2.48) = 0.003% Distance limit 3.72 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 3.27 +/- 0.11 99.695% * 99.1884% (0.57 2.97 9.35) = 99.997% kept HN VAL 43 - QG2 VAL 107 8.66 +/- 0.29 0.305% * 0.8116% (0.69 0.02 0.02) = 0.003% Distance limit 3.30 A violated in 0 structures by 0.02 A, kept. Peak 3192 (9.57, 1.09, 63.87 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 3.52, residual support = 55.1: HN VAL 107 - QG1 VAL 107 2.91 +/- 0.17 99.993% * 99.4307% (0.99 3.52 55.05) = 100.000% kept HN GLY 51 - QG1 VAL 107 14.39 +/- 0.54 0.007% * 0.5693% (1.00 0.02 0.02) = 0.000% Distance limit 3.23 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 8.12 +/- 0.25 100.000% *100.0000% (0.69 0.02 0.02) = 100.000% kept Distance limit 3.37 A violated in 20 structures by 4.75 A, eliminated. Peak unassigned. Peak 3194 (8.75, 3.67, 43.34 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 2.37, residual support = 6.2: O HN ALA 110 - HA2 GLY 109 3.00 +/- 0.12 99.926% * 99.1848% (0.99 2.37 6.20) = 99.999% kept HN PHE 45 - HA2 GLY 109 10.04 +/- 0.45 0.074% * 0.8152% (0.97 0.02 0.02) = 0.001% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 3195 (8.62, 3.67, 43.34 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 2.2, residual support = 8.94: O HN GLY 109 - HA2 GLY 109 2.35 +/- 0.03 99.988% * 96.3960% (0.53 2.20 8.94) = 100.000% kept HN GLN 90 - HA2 GLY 109 11.04 +/- 0.93 0.011% * 1.5721% (0.95 0.02 0.02) = 0.000% HN ILE 103 - HA2 GLY 109 19.38 +/- 0.57 0.000% * 1.6619% (1.00 0.02 0.02) = 0.000% HN SER 82 - HA2 GLY 109 19.64 +/- 0.75 0.000% * 0.3700% (0.22 0.02 0.02) = 0.000% Distance limit 3.35 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 2.89 +/- 0.47 99.922% * 99.3590% (0.57 3.76 60.31) = 99.999% kept HN VAL 43 - HB VAL 108 10.68 +/- 0.70 0.078% * 0.6410% (0.69 0.02 0.02) = 0.001% Distance limit 3.09 A violated in 0 structures by 0.14 A, kept. Peak 3197 (8.63, 0.89, 21.81 ppm): 5 chemical-shift based assignments, quality = 0.135, support = 3.09, residual support = 8.19: HN GLY 109 - QG1 VAL 108 2.43 +/- 0.22 99.892% * 89.7984% (0.14 3.09 8.19) = 99.996% kept HN GLN 90 - QG1 VAL 108 8.01 +/- 0.74 0.101% * 3.7235% (0.87 0.02 0.02) = 0.004% HN ILE 103 - QG1 VAL 108 13.10 +/- 0.52 0.005% * 2.9486% (0.69 0.02 0.02) = 0.000% HN SER 82 - QG1 VAL 108 14.78 +/- 0.71 0.002% * 2.9486% (0.69 0.02 0.02) = 0.000% HN GLY 16 - QG1 VAL 108 20.58 +/- 0.66 0.000% * 0.5809% (0.14 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 3198 (9.15, 0.89, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.566, support = 4.2, residual support = 60.3: HN VAL 108 - QG1 VAL 108 3.62 +/- 0.06 99.807% * 99.4251% (0.57 4.20 60.31) = 99.999% kept HN VAL 43 - QG1 VAL 108 10.33 +/- 0.33 0.193% * 0.5749% (0.69 0.02 0.02) = 0.001% Distance limit 3.98 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 2.64 +/- 0.60 99.734% * 99.3590% (0.57 3.76 60.31) = 99.998% kept HN VAL 43 - QG2 VAL 108 8.40 +/- 0.74 0.266% * 0.6410% (0.69 0.02 0.02) = 0.002% Distance limit 3.16 A violated in 0 structures by 0.02 A, kept. Peak 3200 (8.65, 1.03, 20.80 ppm): 3 chemical-shift based assignments, quality = 0.794, support = 0.02, residual support = 0.02: HN SER 117 - QG2 VAL 108 10.34 +/- 0.43 86.059% * 32.6470% (0.80 0.02 0.02) = 87.056% kept HN SER 82 - QG2 VAL 108 14.82 +/- 1.06 11.533% * 28.0060% (0.69 0.02 0.02) = 10.008% kept HN GLY 16 - QG2 VAL 108 19.04 +/- 0.99 2.408% * 39.3470% (0.97 0.02 0.02) = 2.936% kept Distance limit 4.16 A violated in 20 structures by 5.91 A, eliminated. Peak unassigned. Peak 3201 (5.58, 0.89, 21.81 ppm): 1 chemical-shift based assignment, quality = 0.764, support = 0.02, residual support = 0.02: HA LEU 73 - QG1 VAL 108 14.83 +/- 0.46 100.000% *100.0000% (0.76 0.02 0.02) = 100.000% kept Distance limit 3.73 A violated in 20 structures by 11.09 A, eliminated. Peak unassigned. Peak 3202 (5.60, 1.03, 20.80 ppm): 1 chemical-shift based assignment, quality = 0.278, support = 0.02, residual support = 0.564: HA LYS+ 106 - QG2 VAL 108 4.61 +/- 0.10 100.000% *100.0000% (0.28 0.02 0.56) = 100.000% kept Distance limit 3.89 A violated in 18 structures by 0.73 A, eliminated. Peak unassigned. Peak 3203 (1.35, 1.53, 33.52 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 6.46, residual support = 315.4: O HG2 LYS+ 111 - HB3 LYS+ 111 2.29 +/- 0.01 99.762% * 94.9048% (0.69 1.00 6.46 315.41) = 100.000% kept HB3 PRO 93 - HB3 LYS+ 111 8.42 +/- 0.76 0.048% * 0.3427% (0.80 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HB3 LYS+ 111 6.61 +/- 0.21 0.174% * 0.0750% (0.18 1.00 0.02 26.58) = 0.000% T HG3 LYS+ 106 - HB3 LYS+ 111 11.29 +/- 0.43 0.007% * 1.0672% (0.25 10.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HB3 LYS+ 111 12.63 +/- 0.79 0.004% * 0.4270% (1.00 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HB3 LYS+ 111 13.39 +/- 0.91 0.003% * 0.4130% (0.97 1.00 0.02 0.02) = 0.000% QB ALA 84 - HB3 LYS+ 111 15.66 +/- 0.73 0.001% * 0.3575% (0.84 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB3 LYS+ 111 16.89 +/- 0.44 0.001% * 0.3951% (0.92 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB3 LYS+ 111 18.21 +/- 0.50 0.000% * 0.4195% (0.98 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HB3 LYS+ 111 21.82 +/- 1.33 0.000% * 0.5792% (0.14 10.00 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 LYS+ 111 21.03 +/- 0.64 0.000% * 0.3838% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HB3 LYS+ 111 23.71 +/- 0.55 0.000% * 0.3271% (0.76 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB3 LYS+ 111 21.86 +/- 0.46 0.000% * 0.1760% (0.41 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB3 LYS+ 111 29.20 +/- 0.42 0.000% * 0.1321% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.87 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 = 0.546, support = 1.62, residual support = 12.6: QG2 VAL 107 - HB3 LYS+ 111 3.51 +/- 0.17 97.929% * 1.2729% (0.76 1.00 0.02 0.02) = 52.327% kept HB3 LYS+ 112 - HB3 LYS+ 111 7.27 +/- 0.17 1.291% * 87.5096% (0.31 1.00 3.40 26.58) = 47.410% kept QG2 THR 94 - HB3 LYS+ 111 8.08 +/- 0.48 0.732% * 0.4631% (0.28 1.00 0.02 0.02) = 0.142% T HG2 LYS+ 121 - HB3 LYS+ 111 13.63 +/- 0.57 0.030% * 8.7630% (0.53 10.00 0.02 0.02) = 0.110% HG13 ILE 103 - HB3 LYS+ 111 15.36 +/- 0.54 0.015% * 1.6619% (1.00 1.00 0.02 0.02) = 0.010% QB ALA 20 - HB3 LYS+ 111 18.78 +/- 0.59 0.004% * 0.3296% (0.20 1.00 0.02 0.02) = 0.001% Distance limit 3.02 A violated in 4 structures by 0.48 A, kept. Peak 3205 (4.53, 1.53, 33.52 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 6.86, residual support = 315.4: O HA LYS+ 111 - HB3 LYS+ 111 3.00 +/- 0.01 98.143% * 99.8067% (0.97 6.86 315.41) = 99.999% kept HA VAL 108 - HB3 LYS+ 111 5.90 +/- 0.32 1.799% * 0.0465% (0.15 0.02 0.02) = 0.001% HA PRO 52 - HB3 LYS+ 111 10.46 +/- 0.54 0.057% * 0.1467% (0.49 0.02 0.02) = 0.000% Distance limit 3.55 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 = 5.4, residual support = 315.4: O HN LYS+ 111 - HB3 LYS+ 111 2.32 +/- 0.13 99.972% * 98.8343% (0.73 5.40 315.41) = 100.000% kept HN ILE 56 - HB3 LYS+ 111 9.38 +/- 0.51 0.025% * 0.1718% (0.34 0.02 2.30) = 0.000% HN LEU 63 - HB3 LYS+ 111 13.69 +/- 0.61 0.003% * 0.1256% (0.25 0.02 0.02) = 0.000% HN ALA 84 - HB3 LYS+ 111 20.08 +/- 0.74 0.000% * 0.3657% (0.73 0.02 0.02) = 0.000% HE21 GLN 32 - HB3 LYS+ 111 30.92 +/- 0.92 0.000% * 0.5025% (1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 3207 (7.58, 2.02, 33.52 ppm): 12 chemical-shift based assignments, quality = 0.998, support = 7.06, residual support = 315.4: O HN LYS+ 111 - HB2 LYS+ 111 3.52 +/- 0.09 98.867% * 98.7851% (1.00 7.06 315.41) = 99.999% kept HN ILE 56 - HB2 LYS+ 111 9.89 +/- 0.50 0.214% * 0.2343% (0.84 0.02 2.30) = 0.001% HE21 GLN 32 - HG3 GLN 30 9.77 +/- 1.14 0.290% * 0.0409% (0.15 0.02 1.69) = 0.000% HD21 ASN 28 - HG3 GLN 30 8.76 +/- 0.87 0.574% * 0.0087% (0.03 0.02 8.36) = 0.000% HN LEU 63 - HB2 LYS+ 111 14.19 +/- 0.63 0.024% * 0.2037% (0.73 0.02 0.02) = 0.000% HN ALA 84 - HG3 GLN 30 15.08 +/- 0.93 0.019% * 0.0563% (0.20 0.02 0.02) = 0.000% HN ALA 84 - HB2 LYS+ 111 21.75 +/- 0.73 0.002% * 0.2799% (1.00 0.02 0.02) = 0.000% HN LEU 63 - HG3 GLN 30 17.47 +/- 1.00 0.007% * 0.0409% (0.15 0.02 0.02) = 0.000% HN ILE 56 - HG3 GLN 30 22.30 +/- 1.13 0.002% * 0.0471% (0.17 0.02 0.02) = 0.000% HN LYS+ 111 - HG3 GLN 30 23.86 +/- 0.77 0.001% * 0.0563% (0.20 0.02 0.02) = 0.000% HE21 GLN 32 - HB2 LYS+ 111 32.36 +/- 0.90 0.000% * 0.2037% (0.73 0.02 0.02) = 0.000% HD21 ASN 28 - HB2 LYS+ 111 25.91 +/- 0.44 0.001% * 0.0433% (0.15 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 3208 (7.61, 1.33, 24.92 ppm): 7 chemical-shift based assignments, quality = 0.175, support = 6.52, residual support = 315.4: HN LYS+ 111 - HG2 LYS+ 111 3.82 +/- 0.22 99.653% * 94.2759% (0.18 6.52 315.41) = 99.997% kept HN ILE 56 - HG2 LYS+ 111 10.47 +/- 0.54 0.257% * 0.8041% (0.49 0.02 2.30) = 0.002% QE PHE 60 - HG2 LYS+ 111 14.21 +/- 2.07 0.057% * 0.5099% (0.31 0.02 0.02) = 0.000% HN LEU 63 - HG2 LYS+ 111 15.81 +/- 0.66 0.022% * 1.0020% (0.61 0.02 0.02) = 0.000% HZ2 TRP 87 - HG2 LYS+ 111 19.80 +/- 0.98 0.005% * 1.4815% (0.90 0.02 0.02) = 0.000% HD21 ASN 28 - HG2 LYS+ 111 25.27 +/- 0.57 0.001% * 1.6373% (0.99 0.02 0.02) = 0.000% HN ALA 84 - HG2 LYS+ 111 20.50 +/- 0.89 0.004% * 0.2893% (0.18 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.09 A, kept. Peak 3209 (7.59, 1.22, 24.92 ppm): 14 chemical-shift based assignments, quality = 0.647, support = 6.55, residual support = 315.4: HN LYS+ 111 - HG3 LYS+ 111 3.31 +/- 0.24 99.398% * 98.0227% (0.65 6.55 315.41) = 99.999% kept HN ILE 56 - HG3 LYS+ 111 9.11 +/- 0.58 0.265% * 0.4463% (0.97 0.02 2.30) = 0.001% HN LEU 63 - HG3 LYS+ 111 15.34 +/- 0.74 0.013% * 0.4614% (1.00 0.02 0.02) = 0.000% HN LEU 63 - HG2 LYS+ 74 11.49 +/- 1.17 0.087% * 0.0493% (0.11 0.02 0.02) = 0.000% HN ILE 56 - HG2 LYS+ 74 11.32 +/- 1.16 0.075% * 0.0477% (0.10 0.02 0.02) = 0.000% HN ALA 84 - HG2 LYS+ 74 11.57 +/- 0.92 0.071% * 0.0320% (0.07 0.02 0.02) = 0.000% HD21 ASN 28 - HG2 LYS+ 74 13.24 +/- 0.56 0.029% * 0.0280% (0.06 0.02 0.02) = 0.000% HZ2 TRP 87 - HG2 LYS+ 74 12.45 +/- 0.49 0.040% * 0.0185% (0.04 0.02 0.02) = 0.000% HN ALA 84 - HG3 LYS+ 111 20.54 +/- 0.88 0.002% * 0.2992% (0.65 0.02 0.02) = 0.000% HN LYS+ 111 - HG2 LYS+ 74 14.61 +/- 0.77 0.015% * 0.0320% (0.07 0.02 0.02) = 0.000% HZ2 TRP 87 - HG3 LYS+ 111 20.30 +/- 0.89 0.002% * 0.1736% (0.38 0.02 0.02) = 0.000% HD21 ASN 28 - HG3 LYS+ 111 25.51 +/- 0.55 0.001% * 0.2618% (0.57 0.02 0.02) = 0.000% HE21 GLN 32 - HG2 LYS+ 74 20.45 +/- 1.13 0.002% * 0.0123% (0.03 0.02 0.02) = 0.000% HE21 GLN 32 - HG3 LYS+ 111 32.77 +/- 0.96 0.000% * 0.1153% (0.25 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 3210 (8.52, 1.22, 24.92 ppm): 4 chemical-shift based assignments, quality = 0.0856, support = 5.54, residual support = 27.2: HN VAL 75 - HG2 LYS+ 74 2.87 +/- 0.63 99.811% * 92.5838% (0.09 5.54 27.23) = 99.999% kept HN ASP- 78 - HG2 LYS+ 74 8.60 +/- 1.15 0.182% * 0.4139% (0.11 0.02 0.02) = 0.001% HN VAL 75 - HG3 LYS+ 111 17.12 +/- 0.53 0.005% * 3.1291% (0.80 0.02 0.02) = 0.000% HN ASP- 78 - HG3 LYS+ 111 19.36 +/- 0.99 0.002% * 3.8732% (0.99 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.03 A, kept. Peak 3211 (1.99, 3.46, 61.33 ppm): 11 chemical-shift based assignments, quality = 0.754, support = 0.864, residual support = 2.64: T HB2 LEU 115 - HA LYS+ 112 3.14 +/- 0.73 86.572% * 80.4298% (0.76 10.00 0.75 2.23) = 98.277% kept HB2 LYS+ 111 - HA LYS+ 112 5.17 +/- 0.25 6.594% * 18.2887% (0.18 1.00 7.44 26.58) = 1.702% kept QB GLU- 114 - HA LYS+ 112 5.72 +/- 0.46 3.942% * 0.2038% (0.73 1.00 0.02 0.02) = 0.011% HG3 PRO 58 - HA LYS+ 112 6.72 +/- 1.02 2.863% * 0.2247% (0.80 1.00 0.02 0.02) = 0.009% HG2 PRO 68 - HA LYS+ 112 19.01 +/- 2.14 0.005% * 0.2434% (0.87 1.00 0.02 0.02) = 0.000% HB2 LEU 67 - HA LYS+ 112 16.49 +/- 1.42 0.009% * 0.1053% (0.38 1.00 0.02 0.02) = 0.000% HB VAL 18 - HA LYS+ 112 16.15 +/- 1.08 0.009% * 0.0492% (0.18 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA LYS+ 112 20.58 +/- 0.49 0.002% * 0.2247% (0.80 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA LYS+ 112 19.51 +/- 1.11 0.003% * 0.0625% (0.22 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA LYS+ 112 21.52 +/- 0.88 0.002% * 0.0625% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA LYS+ 112 31.13 +/- 0.43 0.000% * 0.1053% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 4 structures by 0.18 A, kept. Peak 3212 (0.80, 3.46, 61.33 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 1.22, residual support = 5.52: T QD1 ILE 56 - HA LYS+ 112 3.17 +/- 0.39 99.934% * 99.5757% (0.84 10.00 1.22 5.52) = 100.000% kept HG3 LYS+ 121 - HA LYS+ 112 12.98 +/- 0.52 0.026% * 0.1798% (0.92 1.00 0.02 0.02) = 0.000% QD2 LEU 123 - HA LYS+ 112 12.61 +/- 0.57 0.033% * 0.0542% (0.28 1.00 0.02 0.02) = 0.000% QD2 LEU 73 - HA LYS+ 112 16.33 +/- 0.97 0.006% * 0.1103% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 31 - HA LYS+ 112 23.00 +/- 0.70 0.001% * 0.0801% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 1 structures by 0.17 A, kept. Peak 3213 (7.32, 3.46, 61.33 ppm): 6 chemical-shift based assignments, quality = 0.922, support = 0.02, residual support = 0.649: QD PHE 55 - HA LYS+ 112 4.22 +/- 0.40 89.919% * 27.0710% (0.95 0.02 0.69) = 93.728% kept QE PHE 95 - HA LYS+ 112 6.38 +/- 0.57 10.027% * 16.2019% (0.57 0.02 0.02) = 6.255% kept HN LEU 67 - HA LYS+ 112 15.49 +/- 0.67 0.045% * 5.6634% (0.20 0.02 0.02) = 0.010% HE3 TRP 27 - HA LYS+ 112 21.71 +/- 0.43 0.005% * 28.0508% (0.98 0.02 0.02) = 0.006% HN THR 23 - HA LYS+ 112 25.84 +/- 0.66 0.002% * 15.0563% (0.53 0.02 0.02) = 0.001% HN LYS+ 81 - HA LYS+ 112 24.82 +/- 0.53 0.002% * 7.9567% (0.28 0.02 0.02) = 0.001% Distance limit 3.57 A violated in 12 structures by 0.58 A, eliminated. Peak unassigned. Peak 3214 (8.48, 3.46, 61.33 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 5.72, residual support = 235.3: O HN LYS+ 112 - HA LYS+ 112 2.78 +/- 0.04 99.991% * 99.0280% (0.92 5.72 235.31) = 100.000% kept HN THR 46 - HA LYS+ 112 15.58 +/- 0.52 0.003% * 0.1681% (0.45 0.02 0.02) = 0.000% HN MET 92 - HA LYS+ 112 14.98 +/- 0.59 0.004% * 0.1043% (0.28 0.02 0.02) = 0.000% HN LYS+ 74 - HA LYS+ 112 18.36 +/- 0.69 0.001% * 0.3253% (0.87 0.02 0.02) = 0.000% HN MET 11 - HA LYS+ 112 34.13 +/- 3.59 0.000% * 0.3742% (1.00 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 3215 (8.51, 0.36, 25.56 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 6.23, residual support = 235.3: HN LYS+ 112 - HG2 LYS+ 112 3.57 +/- 0.40 99.986% * 98.9784% (0.41 6.23 235.31) = 100.000% kept HN VAL 75 - HG2 LYS+ 112 16.72 +/- 1.24 0.011% * 0.2385% (0.31 0.02 0.02) = 0.000% HN ASP- 78 - HG2 LYS+ 112 20.59 +/- 1.35 0.003% * 0.5905% (0.76 0.02 0.02) = 0.000% HN MET 11 - HG2 LYS+ 112 33.91 +/- 3.79 0.000% * 0.1927% (0.25 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.07 A, kept. Peak 3216 (7.27, 0.36, 25.56 ppm): 5 chemical-shift based assignments, quality = 0.614, support = 0.0199, residual support = 0.0199: HN PHE 59 - HG2 LYS+ 112 5.78 +/- 1.00 80.019% * 17.7173% (0.53 0.02 0.02) = 71.785% kept QE PHE 59 - HG2 LYS+ 112 7.79 +/- 0.64 16.492% * 30.2011% (0.90 0.02 0.02) = 25.219% kept QD PHE 60 - HG2 LYS+ 112 10.14 +/- 1.10 3.063% * 15.0977% (0.45 0.02 0.02) = 2.342% kept HN LYS+ 66 - HG2 LYS+ 112 14.19 +/- 0.73 0.413% * 31.0863% (0.92 0.02 0.02) = 0.650% HN LYS+ 81 - HG2 LYS+ 112 25.22 +/- 1.21 0.014% * 5.8976% (0.18 0.02 0.02) = 0.004% Distance limit 3.95 A violated in 18 structures by 1.58 A, eliminated. Peak unassigned. Peak 3217 (2.45, 0.36, 25.56 ppm): 7 chemical-shift based assignments, quality = 0.198, support = 4.61, residual support = 235.3: O T QE LYS+ 112 - HG2 LYS+ 112 2.22 +/- 0.18 99.966% * 93.9398% (0.20 10.00 4.61 235.31) = 99.998% kept T HB3 ASP- 62 - HG2 LYS+ 112 8.98 +/- 0.91 0.032% * 4.7049% (0.99 10.00 0.02 0.02) = 0.002% HG3 MET 96 - HG2 LYS+ 112 17.76 +/- 0.67 0.000% * 0.3261% (0.69 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HG2 LYS+ 112 16.13 +/- 1.18 0.001% * 0.0939% (0.20 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HG2 LYS+ 112 24.68 +/- 1.17 0.000% * 0.3965% (0.84 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HG2 LYS+ 112 30.55 +/- 1.12 0.000% * 0.3261% (0.69 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HG2 LYS+ 112 30.83 +/- 1.61 0.000% * 0.2128% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 3218 (2.45, 1.05, 25.56 ppm): 7 chemical-shift based assignments, quality = 0.198, support = 4.34, residual support = 235.3: O T QE LYS+ 112 - HG3 LYS+ 112 2.84 +/- 0.33 99.941% * 93.9398% (0.20 10.00 4.34 235.31) = 99.997% kept T HB3 ASP- 62 - HG3 LYS+ 112 10.20 +/- 0.99 0.055% * 4.7049% (0.99 10.00 0.02 0.02) = 0.003% HG3 MET 96 - HG3 LYS+ 112 19.10 +/- 0.81 0.001% * 0.3261% (0.69 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HG3 LYS+ 112 16.90 +/- 1.12 0.002% * 0.0939% (0.20 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HG3 LYS+ 112 25.62 +/- 1.16 0.000% * 0.3965% (0.84 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HG3 LYS+ 112 31.81 +/- 1.22 0.000% * 0.3261% (0.69 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HG3 LYS+ 112 32.32 +/- 1.77 0.000% * 0.2128% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 3219 (7.36, 1.05, 25.56 ppm): 6 chemical-shift based assignments, quality = 0.31, support = 0.0199, residual support = 0.0199: QE PHE 95 - HG3 LYS+ 112 8.13 +/- 1.15 97.452% * 6.9459% (0.28 0.02 0.02) = 93.101% kept HN LEU 67 - HG3 LYS+ 112 17.12 +/- 0.82 1.416% * 17.1603% (0.69 0.02 0.02) = 3.343% kept HD1 TRP 49 - HG3 LYS+ 112 18.80 +/- 2.42 0.885% * 24.1093% (0.97 0.02 0.02) = 2.935% kept HD2 HIS 22 - HG3 LYS+ 112 25.55 +/- 1.74 0.125% * 24.9820% (1.00 0.02 0.02) = 0.429% HD21 ASN 35 - HG3 LYS+ 112 30.83 +/- 1.13 0.041% * 19.0919% (0.76 0.02 0.02) = 0.107% HN THR 23 - HG3 LYS+ 112 27.09 +/- 1.33 0.081% * 7.7106% (0.31 0.02 0.02) = 0.086% Distance limit 4.09 A violated in 20 structures by 4.01 A, eliminated. Peak unassigned. Peak 3220 (8.51, 1.05, 25.56 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 5.93, residual support = 235.3: HN LYS+ 112 - HG3 LYS+ 112 3.49 +/- 0.33 99.990% * 98.9273% (0.41 5.93 235.31) = 100.000% kept HN VAL 75 - HG3 LYS+ 112 17.66 +/- 1.24 0.007% * 0.2504% (0.31 0.02 0.02) = 0.000% HN ASP- 78 - HG3 LYS+ 112 21.01 +/- 1.22 0.002% * 0.6200% (0.76 0.02 0.02) = 0.000% HN MET 11 - HG3 LYS+ 112 35.02 +/- 3.81 0.000% * 0.2023% (0.25 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.15 A, kept. Peak 3221 (2.45, 1.20, 29.98 ppm): 7 chemical-shift based assignments, quality = 0.198, support = 3.64, residual support = 235.3: O QE LYS+ 112 - HD2 LYS+ 112 2.40 +/- 0.16 99.969% * 78.2042% (0.20 1.00 3.64 235.31) = 99.999% kept HB3 ASP- 62 - HD2 LYS+ 112 9.69 +/- 0.96 0.030% * 2.1541% (0.99 1.00 0.02 0.02) = 0.001% T HG3 MET 96 - HD2 LYS+ 112 20.18 +/- 0.79 0.000% * 14.9290% (0.69 10.00 0.02 0.02) = 0.000% HB3 PHE 45 - HD2 LYS+ 112 18.24 +/- 1.08 0.001% * 0.4301% (0.20 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HD2 LYS+ 112 27.03 +/- 1.14 0.000% * 1.8153% (0.84 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HD2 LYS+ 112 32.52 +/- 1.09 0.000% * 1.4929% (0.69 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HD2 LYS+ 112 32.75 +/- 1.57 0.000% * 0.9744% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 3222 (0.36, 1.11, 29.98 ppm): 3 chemical-shift based assignments, quality = 0.848, support = 5.7, residual support = 235.3: O HG2 LYS+ 112 - HD3 LYS+ 112 2.69 +/- 0.18 99.988% * 99.2484% (0.85 5.70 235.31) = 100.000% kept QG1 VAL 42 - HD3 LYS+ 112 13.28 +/- 0.93 0.008% * 0.3846% (0.94 0.02 0.02) = 0.000% QB ALA 47 - HD3 LYS+ 112 15.11 +/- 1.11 0.004% * 0.3670% (0.89 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 3223 (2.45, 1.11, 29.98 ppm): 7 chemical-shift based assignments, quality = 0.187, support = 3.3, residual support = 235.3: O QE LYS+ 112 - HD3 LYS+ 112 2.37 +/- 0.16 99.957% * 89.4571% (0.19 3.30 235.31) = 99.999% kept HB3 ASP- 62 - HD3 LYS+ 112 9.14 +/- 1.17 0.042% * 2.7167% (0.94 0.02 0.02) = 0.001% HG3 MET 96 - HD3 LYS+ 112 19.38 +/- 1.15 0.000% * 1.8828% (0.65 0.02 0.02) = 0.000% HB3 PHE 45 - HD3 LYS+ 112 18.15 +/- 1.28 0.001% * 0.5424% (0.19 0.02 0.02) = 0.000% HB3 ASP- 86 - HD3 LYS+ 112 26.67 +/- 1.31 0.000% * 2.2894% (0.79 0.02 0.02) = 0.000% HG2 GLU- 29 - HD3 LYS+ 112 32.06 +/- 1.14 0.000% * 1.8828% (0.65 0.02 0.02) = 0.000% HG2 GLU- 36 - HD3 LYS+ 112 31.96 +/- 1.62 0.000% * 1.2288% (0.42 0.02 0.02) = 0.000% Distance limit 3.80 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 = 4.61, residual support = 235.3: O T HG2 LYS+ 112 - QE LYS+ 112 2.22 +/- 0.18 99.916% * 99.5374% (0.75 10.00 4.61 235.31) = 100.000% kept T HG2 LYS+ 112 - HB3 ASP- 62 8.98 +/- 0.91 0.032% * 0.2037% (0.15 10.00 0.02 0.02) = 0.000% QG1 VAL 42 - QE LYS+ 112 10.76 +/- 0.50 0.009% * 0.1100% (0.83 1.00 0.02 0.02) = 0.000% QG1 VAL 42 - HB3 ASP- 62 8.69 +/- 0.71 0.037% * 0.0225% (0.17 1.00 0.02 0.02) = 0.000% QB ALA 47 - QE LYS+ 112 12.24 +/- 0.99 0.004% * 0.1050% (0.79 1.00 0.02 0.02) = 0.000% QB ALA 47 - HB3 ASP- 62 15.50 +/- 0.89 0.001% * 0.0215% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 3.32 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 = 5.52: QD1 ILE 56 - QE LYS+ 112 3.55 +/- 0.63 94.554% * 87.9240% (0.44 1.34 5.52) = 99.980% kept QD1 ILE 56 - HB3 ASP- 62 6.95 +/- 0.70 3.259% * 0.2688% (0.09 0.02 0.02) = 0.011% QG2 VAL 18 - HB3 ASP- 62 7.43 +/- 0.58 1.603% * 0.2100% (0.07 0.02 0.02) = 0.004% QG2 VAL 18 - QE LYS+ 112 10.34 +/- 0.62 0.214% * 1.0265% (0.34 0.02 0.02) = 0.003% QG2 THR 46 - QE LYS+ 112 11.59 +/- 0.93 0.098% * 0.7706% (0.26 0.02 0.02) = 0.001% QD2 LEU 73 - QE LYS+ 112 14.50 +/- 1.08 0.025% * 1.9993% (0.67 0.02 0.02) = 0.001% QG1 VAL 43 - QE LYS+ 112 14.46 +/- 0.60 0.026% * 1.6152% (0.54 0.02 0.02) = 0.001% QD2 LEU 73 - HB3 ASP- 62 12.16 +/- 0.88 0.082% * 0.4090% (0.14 0.02 0.02) = 0.000% QG1 VAL 41 - QE LYS+ 112 17.14 +/- 0.53 0.010% * 2.0855% (0.70 0.02 0.02) = 0.000% QG1 VAL 43 - HB3 ASP- 62 13.71 +/- 0.57 0.040% * 0.3305% (0.11 0.02 0.02) = 0.000% QG2 THR 46 - HB3 ASP- 62 12.57 +/- 0.78 0.063% * 0.1577% (0.05 0.02 0.02) = 0.000% QG1 VAL 41 - HB3 ASP- 62 15.54 +/- 0.73 0.019% * 0.4267% (0.14 0.02 0.02) = 0.000% HG LEU 31 - QE LYS+ 112 21.27 +/- 0.91 0.003% * 2.3048% (0.77 0.02 0.02) = 0.000% HG LEU 31 - HB3 ASP- 62 20.15 +/- 0.88 0.004% * 0.4716% (0.16 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.21 A, kept. Peak 3226 (1.06, 2.43, 41.54 ppm): 10 chemical-shift based assignments, quality = 0.803, support = 4.32, residual support = 234.5: O T HG3 LYS+ 112 - QE LYS+ 112 2.84 +/- 0.33 92.761% * 95.4331% (0.81 10.00 4.34 235.31) = 99.676% kept HG LEU 63 - HB3 ASP- 62 4.87 +/- 1.08 6.936% * 4.1438% (0.15 1.00 4.57 42.55) = 0.324% HG LEU 63 - QE LYS+ 112 8.62 +/- 1.32 0.182% * 0.0887% (0.75 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 112 - HB3 ASP- 62 10.20 +/- 0.99 0.050% * 0.1953% (0.16 10.00 0.02 0.02) = 0.000% QG2 VAL 108 - QE LYS+ 112 10.77 +/- 0.72 0.052% * 0.0247% (0.21 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - QE LYS+ 112 20.77 +/- 0.95 0.001% * 0.0756% (0.64 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - QE LYS+ 112 16.19 +/- 0.70 0.004% * 0.0153% (0.13 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HB3 ASP- 62 13.65 +/- 0.71 0.009% * 0.0050% (0.04 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HB3 ASP- 62 15.51 +/- 0.94 0.005% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HB3 ASP- 62 21.44 +/- 0.60 0.001% * 0.0155% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 3.19 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 = 0.478, support = 0.0199, residual support = 0.0199: T QG2 VAL 107 - QE LYS+ 112 6.18 +/- 0.62 19.587% * 59.7816% (0.51 10.00 0.02 0.02) = 88.995% kept HG13 ILE 119 - HB3 ASP- 62 4.69 +/- 1.14 70.246% * 1.3045% (0.11 1.00 0.02 0.02) = 6.965% kept HG13 ILE 119 - QE LYS+ 112 7.35 +/- 0.87 7.560% * 6.3761% (0.54 1.00 0.02 0.02) = 3.664% kept QG2 VAL 107 - HB3 ASP- 62 8.65 +/- 0.65 2.077% * 1.2231% (0.10 1.00 0.02 0.02) = 0.193% HG2 LYS+ 121 - QE LYS+ 112 14.13 +/- 1.03 0.111% * 8.2327% (0.70 1.00 0.02 0.02) = 0.070% QB ALA 20 - QE LYS+ 112 14.92 +/- 0.90 0.089% * 9.8344% (0.83 1.00 0.02 0.02) = 0.067% QB ALA 20 - HB3 ASP- 62 13.73 +/- 0.62 0.139% * 2.0121% (0.17 1.00 0.02 0.02) = 0.021% HG2 LYS+ 121 - HB3 ASP- 62 13.94 +/- 1.06 0.123% * 1.6844% (0.14 1.00 0.02 0.02) = 0.016% HG13 ILE 103 - QE LYS+ 112 17.99 +/- 0.83 0.027% * 1.9506% (0.17 1.00 0.02 0.02) = 0.004% HB3 LEU 31 - QE LYS+ 112 22.04 +/- 0.97 0.008% * 5.9782% (0.51 1.00 0.02 0.02) = 0.004% HB3 LEU 31 - HB3 ASP- 62 20.75 +/- 1.06 0.012% * 1.2231% (0.10 1.00 0.02 0.02) = 0.001% HG13 ILE 103 - HB3 ASP- 62 18.48 +/- 0.84 0.022% * 0.3991% (0.03 1.00 0.02 0.02) = 0.001% Distance limit 3.04 A violated in 16 structures by 1.30 A, eliminated. Peak unassigned. Peak 3228 (7.33, 2.43, 41.54 ppm): 14 chemical-shift based assignments, quality = 0.724, support = 0.555, residual support = 0.69: QD PHE 55 - QE LYS+ 112 3.23 +/- 0.66 94.878% * 83.1675% (0.72 0.56 0.69) = 99.870% kept QE PHE 95 - QE LYS+ 112 6.49 +/- 0.66 2.572% * 3.3846% (0.82 0.02 0.02) = 0.110% QE PHE 95 - HB3 ASP- 62 7.30 +/- 0.72 1.186% * 0.6925% (0.17 0.02 0.02) = 0.010% HN LEU 67 - HB3 ASP- 62 7.42 +/- 0.61 1.136% * 0.4570% (0.11 0.02 0.02) = 0.007% QD PHE 55 - HB3 ASP- 62 9.84 +/- 0.97 0.165% * 0.6128% (0.15 0.02 0.02) = 0.001% HN LEU 67 - QE LYS+ 112 12.96 +/- 0.93 0.038% * 2.2338% (0.54 0.02 0.02) = 0.001% HD1 TRP 49 - QE LYS+ 112 16.97 +/- 2.21 0.011% * 1.0658% (0.26 0.02 0.02) = 0.000% HE3 TRP 27 - QE LYS+ 112 19.72 +/- 0.77 0.003% * 2.7649% (0.67 0.02 0.02) = 0.000% HN THR 23 - QE LYS+ 112 22.95 +/- 0.99 0.001% * 3.3324% (0.81 0.02 0.02) = 0.000% HE3 TRP 27 - HB3 ASP- 62 18.56 +/- 0.64 0.004% * 0.5657% (0.14 0.02 0.02) = 0.000% HD2 HIS 22 - QE LYS+ 112 21.36 +/- 1.36 0.002% * 0.6833% (0.17 0.02 0.02) = 0.000% HN THR 23 - HB3 ASP- 62 22.60 +/- 0.66 0.001% * 0.6818% (0.16 0.02 0.02) = 0.000% HD1 TRP 49 - HB3 ASP- 62 21.45 +/- 2.24 0.002% * 0.2181% (0.05 0.02 0.02) = 0.000% HD2 HIS 22 - HB3 ASP- 62 20.44 +/- 1.00 0.002% * 0.1398% (0.03 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.05 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 3230 (8.17, 2.68, 39.79 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 3.19, residual support = 19.8: HN GLU- 114 - QB ASP- 113 2.54 +/- 0.23 97.907% * 97.9476% (0.84 3.19 19.85) = 99.985% kept HN GLN 116 - QB ASP- 113 5.04 +/- 0.19 1.778% * 0.7197% (0.98 0.02 1.50) = 0.013% HN THR 118 - QB ASP- 113 6.79 +/- 0.29 0.305% * 0.5879% (0.80 0.02 0.02) = 0.002% HN PHE 60 - QB ASP- 113 12.21 +/- 0.44 0.009% * 0.4157% (0.57 0.02 0.02) = 0.000% HN LEU 71 - QB ASP- 113 20.14 +/- 0.58 0.000% * 0.3292% (0.45 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 3231 (8.43, 2.68, 39.79 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 3.19, residual support = 13.6: O HN ASP- 113 - QB ASP- 113 2.10 +/- 0.06 99.999% * 99.8883% (0.98 3.19 13.58) = 100.000% kept HN MET 92 - QB ASP- 113 15.46 +/- 1.01 0.001% * 0.1117% (0.18 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 3232 (1.74, 4.37, 57.38 ppm): 4 chemical-shift based assignments, quality = 0.407, support = 0.0198, residual support = 0.0198: T QG1 ILE 56 - HA ASP- 113 8.86 +/- 0.52 97.900% * 39.4133% (0.41 10.00 0.02 0.02) = 99.020% kept T HB3 LYS+ 99 - HA ASP- 113 20.65 +/- 0.62 0.653% * 50.4393% (0.53 10.00 0.02 0.02) = 0.845% HB ILE 89 - HA ASP- 113 21.92 +/- 0.67 0.450% * 8.8499% (0.92 1.00 0.02 0.02) = 0.102% HB VAL 43 - HA ASP- 113 19.17 +/- 0.35 0.997% * 1.2975% (0.14 1.00 0.02 0.02) = 0.033% Distance limit 3.55 A violated in 20 structures by 5.31 A, eliminated. Peak unassigned. Peak 3233 (8.17, 4.14, 59.59 ppm): 10 chemical-shift based assignments, quality = 0.76, support = 4.24, residual support = 46.9: O HN GLU- 114 - HA GLU- 114 2.83 +/- 0.04 51.686% * 25.2605% (0.84 3.61 38.25) = 70.359% kept O HN GLN 116 - HA LEU 115 3.60 +/- 0.03 12.261% * 28.6709% (0.45 7.59 104.14) = 18.944% kept HN GLN 116 - HA GLU- 114 4.36 +/- 0.31 4.305% * 25.2283% (0.98 3.08 0.61) = 5.853% kept HN THR 118 - HA GLU- 114 3.80 +/- 0.39 10.952% * 5.2730% (0.80 0.79 0.42) = 3.112% kept HN GLU- 114 - HA LEU 115 5.10 +/- 0.12 1.537% * 14.8308% (0.38 4.61 16.09) = 1.229% kept HN THR 118 - HA LEU 115 3.39 +/- 0.25 19.095% * 0.4885% (0.37 0.16 0.02) = 0.503% HN PHE 60 - HA LEU 115 7.61 +/- 0.54 0.152% * 0.0436% (0.26 0.02 0.02) = 0.000% HN PHE 60 - HA GLU- 114 12.15 +/- 0.46 0.008% * 0.0948% (0.57 0.02 0.02) = 0.000% HN LEU 71 - HA LEU 115 14.98 +/- 0.60 0.002% * 0.0345% (0.21 0.02 0.02) = 0.000% HN LEU 71 - HA GLU- 114 18.79 +/- 0.68 0.001% * 0.0750% (0.45 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 3234 (8.40, 4.14, 59.59 ppm): 6 chemical-shift based assignments, quality = 0.518, support = 7.15, residual support = 184.7: O HN LEU 115 - HA LEU 115 2.78 +/- 0.03 80.744% * 42.4185% (0.41 7.80 231.84) = 78.166% kept O HN LEU 115 - HA GLU- 114 3.61 +/- 0.03 16.744% * 57.1295% (0.90 4.84 16.09) = 21.830% kept HN ASP- 113 - HA GLU- 114 5.15 +/- 0.15 2.040% * 0.0733% (0.28 0.02 19.85) = 0.003% HN ASP- 113 - HA LEU 115 6.72 +/- 0.17 0.407% * 0.0337% (0.13 0.02 0.02) = 0.000% HN PHE 97 - HA LEU 115 9.53 +/- 0.39 0.051% * 0.1087% (0.41 0.02 0.02) = 0.000% HN PHE 97 - HA GLU- 114 11.74 +/- 0.50 0.015% * 0.2363% (0.90 0.02 0.02) = 0.000% Distance limit 3.20 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 = 0.809, support = 3.62, residual support = 36.9: O HN GLU- 114 - QB GLU- 114 2.48 +/- 0.28 93.813% * 38.2314% (0.81 3.64 38.25) = 96.326% kept HN GLN 116 - QB GLU- 114 4.94 +/- 0.31 1.802% * 51.3846% (0.95 4.17 0.61) = 2.487% kept HN THR 118 - QB GLU- 114 4.48 +/- 0.43 4.360% * 10.1287% (0.77 1.01 0.42) = 1.186% kept HN PHE 60 - QB GLU- 114 10.35 +/- 0.74 0.023% * 0.1425% (0.55 0.02 0.02) = 0.000% HN LEU 71 - QB GLU- 114 16.43 +/- 0.86 0.001% * 0.1128% (0.43 0.02 0.02) = 0.000% Distance limit 2.96 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 = 4.72, residual support = 16.2: HN LEU 115 - QB GLU- 114 3.07 +/- 0.39 91.086% * 82.4243% (0.87 4.75 16.09) = 98.024% kept HN ASP- 113 - QB GLU- 114 4.77 +/- 0.43 8.782% * 17.2286% (0.27 3.20 19.85) = 1.975% kept HN PHE 97 - QB GLU- 114 9.45 +/- 0.72 0.132% * 0.3471% (0.87 0.02 0.02) = 0.001% Distance limit 3.22 A violated in 0 structures by 0.04 A, kept. Peak 3237 (8.17, 2.31, 37.32 ppm): 5 chemical-shift based assignments, quality = 0.837, support = 4.41, residual support = 37.4: HN GLU- 114 - QG GLU- 114 2.22 +/- 0.49 95.496% * 51.2268% (0.83 4.44 38.25) = 97.638% kept HN GLN 116 - QG GLU- 114 4.70 +/- 0.63 2.442% * 48.2712% (0.98 3.56 0.61) = 2.353% kept HN THR 118 - QG GLU- 114 5.04 +/- 0.54 2.033% * 0.2215% (0.80 0.02 0.42) = 0.009% HN PHE 60 - QG GLU- 114 9.76 +/- 1.08 0.028% * 0.1566% (0.56 0.02 0.02) = 0.000% HN LEU 71 - QG GLU- 114 16.67 +/- 0.95 0.001% * 0.1240% (0.45 0.02 0.02) = 0.000% Distance limit 3.35 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 = 5.4, residual support = 16.1: HN LEU 115 - QG GLU- 114 2.55 +/- 0.94 99.893% * 98.4378% (0.45 5.40 16.09) = 100.000% kept HN PHE 97 - QG GLU- 114 9.96 +/- 0.61 0.106% * 0.3647% (0.45 0.02 0.02) = 0.000% HN ASN 35 - QG GLU- 114 21.92 +/- 0.66 0.001% * 0.4280% (0.52 0.02 0.02) = 0.000% HN ALA 12 - QG GLU- 114 30.46 +/- 2.07 0.000% * 0.7695% (0.94 0.02 0.02) = 0.000% Distance limit 3.88 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 = 0.526, residual support = 5.43: QG1 VAL 107 - QG GLU- 114 2.76 +/- 0.71 99.510% * 91.4726% (0.98 0.53 5.43) = 99.988% kept HD3 LYS+ 112 - QG GLU- 114 7.77 +/- 0.87 0.335% * 2.9610% (0.83 0.02 0.02) = 0.011% HG13 ILE 119 - QG GLU- 114 8.81 +/- 1.16 0.150% * 0.7892% (0.22 0.02 0.02) = 0.001% QG1 VAL 24 - QG GLU- 114 19.30 +/- 1.13 0.002% * 3.2724% (0.92 0.02 0.02) = 0.000% HB3 LEU 31 - QG GLU- 114 19.34 +/- 0.78 0.002% * 0.8839% (0.25 0.02 0.02) = 0.000% QG2 VAL 24 - QG GLU- 114 18.87 +/- 0.84 0.002% * 0.6208% (0.17 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 1 structures by 0.18 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 3.06 +/- 0.41 99.555% * 99.3804% (0.59 10.00 1.74 5.43) = 99.999% kept HG13 ILE 119 - QB GLU- 114 8.86 +/- 1.07 0.233% * 0.1220% (0.62 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - QB GLU- 114 9.21 +/- 0.83 0.174% * 0.1576% (0.81 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - QB GLU- 114 11.97 +/- 0.74 0.032% * 0.0373% (0.19 1.00 0.02 0.02) = 0.000% QB ALA 20 - QB GLU- 114 17.19 +/- 0.62 0.004% * 0.1882% (0.96 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - QB GLU- 114 19.11 +/- 0.84 0.002% * 0.1144% (0.59 1.00 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 2 structures by 0.24 A, kept. Peak 3243 (4.12, 1.46, 42.01 ppm): 20 chemical-shift based assignments, quality = 0.923, support = 6.37, residual support = 231.8: O T HA LEU 115 - HB3 LEU 115 2.28 +/- 0.10 99.622% * 97.8960% (0.92 10.00 6.37 231.84) = 99.999% kept T HA GLU- 114 - HB3 LEU 115 6.45 +/- 0.20 0.202% * 0.4755% (0.45 10.00 0.02 16.09) = 0.001% T HA ARG+ 54 - HB3 LEU 115 11.46 +/- 0.76 0.007% * 0.8858% (0.84 10.00 0.02 0.02) = 0.000% HA ALA 34 - HB3 LEU 40 6.97 +/- 0.35 0.131% * 0.0100% (0.09 1.00 0.02 0.02) = 0.000% T HA LEU 115 - HB3 LEU 40 14.49 +/- 0.66 0.002% * 0.1149% (0.11 10.00 0.02 0.02) = 0.000% HA1 GLY 101 - HB3 LEU 40 10.36 +/- 1.45 0.018% * 0.0075% (0.07 1.00 0.02 0.02) = 0.000% HA ALA 124 - HB3 LEU 40 10.74 +/- 1.28 0.012% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% HA ALA 124 - HB3 LEU 115 16.63 +/- 0.66 0.001% * 0.0770% (0.73 1.00 0.02 0.02) = 0.000% T HA GLU- 114 - HB3 LEU 40 17.63 +/- 0.63 0.000% * 0.0558% (0.05 10.00 0.02 0.02) = 0.000% HA ALA 34 - HB3 LEU 115 20.33 +/- 0.58 0.000% * 0.0849% (0.80 1.00 0.02 0.02) = 0.000% HA ASN 28 - HB3 LEU 40 14.67 +/- 0.51 0.001% * 0.0118% (0.11 1.00 0.02 0.02) = 0.000% HA ASN 28 - HB3 LEU 115 21.43 +/- 0.63 0.000% * 0.1003% (0.95 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HB3 LEU 115 20.87 +/- 1.37 0.000% * 0.0643% (0.61 1.00 0.02 0.02) = 0.000% T HA ARG+ 54 - HB3 LEU 40 23.12 +/- 1.28 0.000% * 0.1039% (0.10 10.00 0.02 0.02) = 0.000% HA GLU- 36 - HB3 LEU 40 12.80 +/- 0.19 0.003% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% T HA THR 26 - HB3 LEU 40 18.30 +/- 0.75 0.000% * 0.0218% (0.02 10.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB3 LEU 115 21.23 +/- 0.62 0.000% * 0.0327% (0.31 1.00 0.02 0.02) = 0.000% HA THR 26 - HB3 LEU 115 24.96 +/- 0.52 0.000% * 0.0186% (0.18 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HB3 LEU 115 26.67 +/- 0.61 0.000% * 0.0236% (0.22 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB3 LEU 40 24.21 +/- 0.62 0.000% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 3244 (0.44, 1.46, 42.01 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 6.15, residual support = 231.8: O T QD1 LEU 115 - HB3 LEU 115 2.40 +/- 0.24 99.990% * 99.7570% (0.87 10.00 6.15 231.84) = 100.000% kept QG1 VAL 75 - HB3 LEU 115 13.02 +/- 0.95 0.005% * 0.1127% (0.98 1.00 0.02 0.02) = 0.000% T QD1 LEU 115 - HB3 LEU 40 14.50 +/- 1.13 0.003% * 0.1170% (0.10 10.00 0.02 0.02) = 0.000% QG1 VAL 75 - HB3 LEU 40 14.65 +/- 0.58 0.002% * 0.0132% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 3245 (0.57, 1.46, 42.01 ppm): 18 chemical-shift based assignments, quality = 0.448, support = 7.35, residual support = 231.8: O T QD2 LEU 115 - HB3 LEU 115 2.68 +/- 0.48 89.152% * 98.9032% (0.45 10.00 7.35 231.84) = 99.985% kept QD1 LEU 63 - HB3 LEU 115 4.79 +/- 0.69 5.119% * 0.1766% (0.80 1.00 0.02 0.02) = 0.010% QD2 LEU 63 - HB3 LEU 115 5.88 +/- 0.96 1.853% * 0.2036% (0.92 1.00 0.02 0.02) = 0.004% QD1 LEU 104 - HB3 LEU 40 5.59 +/- 0.93 2.290% * 0.0058% (0.03 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HB3 LEU 40 7.38 +/- 1.15 0.416% * 0.0239% (0.11 1.00 0.02 0.02) = 0.000% QG2 VAL 41 - HB3 LEU 40 6.39 +/- 0.32 0.683% * 0.0097% (0.04 1.00 0.02 13.91) = 0.000% QD1 LEU 63 - HB3 LEU 40 8.20 +/- 0.78 0.179% * 0.0207% (0.09 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HB3 LEU 40 9.15 +/- 0.81 0.089% * 0.0207% (0.09 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HB3 LEU 115 14.36 +/- 0.68 0.006% * 0.1766% (0.80 1.00 0.02 0.02) = 0.000% QD2 LEU 98 - HB3 LEU 40 8.03 +/- 0.39 0.173% * 0.0058% (0.03 1.00 0.02 9.19) = 0.000% QD1 LEU 104 - HB3 LEU 115 12.36 +/- 0.50 0.014% * 0.0491% (0.22 1.00 0.02 0.02) = 0.000% T QD2 LEU 115 - HB3 LEU 40 13.95 +/- 0.96 0.006% * 0.1160% (0.05 10.00 0.02 0.02) = 0.000% QG2 VAL 41 - HB3 LEU 115 14.24 +/- 0.43 0.006% * 0.0828% (0.38 1.00 0.02 0.02) = 0.000% QD2 LEU 98 - HB3 LEU 115 13.53 +/- 0.47 0.008% * 0.0491% (0.22 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LEU 115 17.57 +/- 0.67 0.002% * 0.0907% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - HB3 LEU 115 17.51 +/- 1.18 0.002% * 0.0491% (0.22 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LEU 40 16.44 +/- 0.90 0.003% * 0.0106% (0.05 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - HB3 LEU 40 17.11 +/- 1.11 0.002% * 0.0058% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.01 A, kept. Peak 3246 (8.17, 1.46, 42.01 ppm): 10 chemical-shift based assignments, quality = 0.95, support = 7.76, residual support = 95.5: HN GLN 116 - HB3 LEU 115 4.09 +/- 0.23 28.022% * 65.0864% (0.98 8.28 104.14) = 91.047% kept HN GLU- 114 - HB3 LEU 115 5.77 +/- 0.28 3.596% * 22.7422% (0.84 3.39 16.09) = 4.083% kept HN THR 118 - HB3 LEU 115 5.46 +/- 0.28 5.030% * 11.2610% (0.80 1.75 0.02) = 2.828% kept HN LEU 71 - HB3 LEU 40 3.69 +/- 1.22 58.922% * 0.6877% (0.05 1.63 0.12) = 2.023% kept HN PHE 60 - HB3 LEU 115 5.86 +/- 0.58 4.387% * 0.0908% (0.57 0.02 0.02) = 0.020% HN LEU 71 - HB3 LEU 115 15.28 +/- 0.73 0.010% * 0.0719% (0.45 0.02 0.02) = 0.000% HN THR 118 - HB3 LEU 40 14.33 +/- 0.46 0.014% * 0.0151% (0.09 0.02 0.02) = 0.000% HN PHE 60 - HB3 LEU 40 14.67 +/- 1.16 0.011% * 0.0107% (0.07 0.02 0.02) = 0.000% HN GLN 116 - HB3 LEU 40 17.15 +/- 0.59 0.005% * 0.0185% (0.12 0.02 0.02) = 0.000% HN GLU- 114 - HB3 LEU 40 19.21 +/- 0.56 0.003% * 0.0157% (0.10 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.01 A, kept. Peak 3247 (8.40, 1.46, 42.01 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 7.5, residual support = 231.8: O HN LEU 115 - HB3 LEU 115 3.29 +/- 0.24 98.236% * 99.5802% (0.90 7.50 231.84) = 99.998% kept HN ASP- 113 - HB3 LEU 115 6.69 +/- 0.34 1.459% * 0.0823% (0.28 0.02 0.02) = 0.001% HN PHE 97 - HB3 LEU 115 10.64 +/- 0.48 0.095% * 0.2655% (0.90 0.02 0.02) = 0.000% HN PHE 97 - HB3 LEU 40 9.44 +/- 0.41 0.203% * 0.0312% (0.11 0.02 0.75) = 0.000% HN LEU 115 - HB3 LEU 40 17.18 +/- 0.63 0.005% * 0.0312% (0.11 0.02 0.02) = 0.000% HN ASP- 113 - HB3 LEU 40 21.07 +/- 0.59 0.002% * 0.0097% (0.03 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.21 A, kept. Peak 3248 (3.47, 1.98, 42.01 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 0.75, residual support = 2.23: T HA LYS+ 112 - HB2 LEU 115 3.14 +/- 0.73 99.852% * 99.6055% (0.69 10.00 0.75 2.23) = 100.000% kept HB2 HIS 122 - HB2 LEU 115 12.32 +/- 0.86 0.082% * 0.1590% (0.41 1.00 0.02 0.02) = 0.000% HB THR 46 - HB2 LEU 115 12.15 +/- 0.92 0.066% * 0.0765% (0.20 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - HB2 LEU 115 25.06 +/- 0.86 0.001% * 0.1590% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.14 A, kept. Peak 3249 (7.33, 1.98, 42.01 ppm): 7 chemical-shift based assignments, quality = 0.964, support = 0.02, residual support = 0.582: QE PHE 95 - HB2 LEU 115 4.29 +/- 0.54 84.710% * 20.5627% (0.98 0.02 0.67) = 86.256% kept QD PHE 55 - HB2 LEU 115 6.13 +/- 0.86 15.163% * 18.1970% (0.87 0.02 0.02) = 13.663% kept HN LEU 67 - HB2 LEU 115 13.75 +/- 1.11 0.095% * 13.5708% (0.65 0.02 0.02) = 0.064% HE3 TRP 27 - HB2 LEU 115 19.02 +/- 0.56 0.011% * 16.7979% (0.80 0.02 0.02) = 0.009% HD1 TRP 49 - HB2 LEU 115 18.53 +/- 1.95 0.015% * 6.4748% (0.31 0.02 0.02) = 0.005% HN THR 23 - HB2 LEU 115 23.51 +/- 0.68 0.003% * 20.2453% (0.97 0.02 0.02) = 0.003% HD2 HIS 22 - HB2 LEU 115 22.60 +/- 1.28 0.004% * 4.1515% (0.20 0.02 0.02) = 0.001% Distance limit 3.54 A violated in 9 structures by 0.56 A, eliminated. Peak unassigned. Peak 3250 (8.18, 1.98, 42.01 ppm): 5 chemical-shift based assignments, quality = 0.77, support = 7.36, residual support = 98.7: HN GLN 116 - HB2 LEU 115 3.61 +/- 0.29 72.687% * 76.1455% (0.80 7.61 104.14) = 93.920% kept HN GLU- 114 - HB2 LEU 115 4.64 +/- 0.62 18.719% * 16.8988% (0.34 3.96 16.09) = 5.368% kept HN THR 118 - HB2 LEU 115 5.56 +/- 0.27 6.259% * 6.6169% (0.98 0.54 0.02) = 0.703% HN PHE 60 - HB2 LEU 115 6.87 +/- 0.76 2.334% * 0.2450% (0.98 0.02 0.02) = 0.010% HN GLU- 15 - HB2 LEU 115 22.94 +/- 1.21 0.001% * 0.0938% (0.38 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 3 structures by 0.29 A, kept. Peak 3251 (8.40, 1.98, 42.01 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 7.37, residual support = 231.8: O HN LEU 115 - HB2 LEU 115 2.29 +/- 0.46 99.356% * 99.6458% (0.90 7.37 231.84) = 99.999% kept HN ASP- 113 - HB2 LEU 115 5.45 +/- 0.65 0.626% * 0.0838% (0.28 0.02 0.02) = 0.001% HN PHE 97 - HB2 LEU 115 11.32 +/- 0.67 0.018% * 0.2703% (0.90 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.05 A, kept. Peak 3252 (8.17, 4.12, 59.41 ppm): 15 chemical-shift based assignments, quality = 0.608, support = 6.01, residual support = 76.1: O HN GLN 116 - HA LEU 115 3.60 +/- 0.03 12.253% * 55.9238% (0.82 7.59 104.14) = 61.780% kept O HN GLU- 114 - HA GLU- 114 2.83 +/- 0.04 51.650% * 6.2041% (0.19 3.61 38.25) = 28.891% kept HN GLU- 114 - HA LEU 115 5.10 +/- 0.12 1.536% * 28.9280% (0.70 4.61 16.09) = 4.007% kept HN GLN 116 - HA GLU- 114 4.36 +/- 0.31 4.302% * 6.1962% (0.22 3.08 0.61) = 2.403% kept HN THR 118 - HA LEU 115 3.39 +/- 0.25 19.082% * 0.9527% (0.67 0.16 0.02) = 1.639% kept HN THR 118 - HA GLU- 114 3.80 +/- 0.39 10.944% * 1.2951% (0.18 0.79 0.42) = 1.278% kept HN PHE 60 - HA LEU 115 7.61 +/- 0.54 0.152% * 0.0851% (0.47 0.02 0.02) = 0.001% HN PHE 60 - HA ARG+ 54 8.76 +/- 0.53 0.062% * 0.0477% (0.27 0.02 0.02) = 0.000% HN GLN 116 - HA ARG+ 54 13.91 +/- 0.68 0.004% * 0.0826% (0.46 0.02 0.02) = 0.000% HN GLU- 114 - HA ARG+ 54 14.56 +/- 0.59 0.003% * 0.0704% (0.39 0.02 0.02) = 0.000% HN PHE 60 - HA GLU- 114 12.15 +/- 0.46 0.008% * 0.0233% (0.13 0.02 0.02) = 0.000% HN LEU 71 - HA LEU 115 14.98 +/- 0.60 0.002% * 0.0674% (0.37 0.02 0.02) = 0.000% HN THR 118 - HA ARG+ 54 16.77 +/- 0.65 0.001% * 0.0675% (0.37 0.02 0.02) = 0.000% HN LEU 71 - HA GLU- 114 18.79 +/- 0.68 0.001% * 0.0184% (0.10 0.02 0.02) = 0.000% HN LEU 71 - HA ARG+ 54 21.44 +/- 1.13 0.000% * 0.0378% (0.21 0.02 0.02) = 0.000% Distance limit 3.32 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 = 0.731, support = 7.7, residual support = 224.5: O HN LEU 115 - HA LEU 115 2.78 +/- 0.03 80.732% * 84.9486% (0.75 7.80 231.84) = 96.602% kept O HN LEU 115 - HA GLU- 114 3.61 +/- 0.03 16.741% * 14.4060% (0.20 4.84 16.09) = 3.397% kept HN ASP- 113 - HA GLU- 114 5.15 +/- 0.15 2.039% * 0.0185% (0.06 0.02 19.85) = 0.001% HN ASP- 113 - HA LEU 115 6.72 +/- 0.17 0.407% * 0.0675% (0.23 0.02 0.02) = 0.000% HN PHE 97 - HA LEU 115 9.53 +/- 0.39 0.051% * 0.2178% (0.75 0.02 0.02) = 0.000% HN LEU 115 - HA ARG+ 54 13.20 +/- 0.57 0.007% * 0.1221% (0.42 0.02 0.02) = 0.000% HN PHE 97 - HA GLU- 114 11.74 +/- 0.50 0.015% * 0.0596% (0.20 0.02 0.02) = 0.000% HN ASP- 113 - HA ARG+ 54 13.63 +/- 0.50 0.006% * 0.0379% (0.13 0.02 0.02) = 0.000% HN PHE 97 - HA ARG+ 54 19.30 +/- 0.91 0.001% * 0.1221% (0.42 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 3254 (8.40, 1.48, 26.92 ppm): 6 chemical-shift based assignments, quality = 0.778, support = 7.59, residual support = 231.8: HN LEU 115 - HG LEU 115 3.19 +/- 0.88 93.448% * 99.4515% (0.78 7.60 231.84) = 99.994% kept HN ASP- 113 - HG LEU 115 5.28 +/- 1.28 4.876% * 0.0812% (0.24 0.02 0.02) = 0.004% HN PHE 97 - HG LEU 40 7.63 +/- 0.69 1.596% * 0.0889% (0.26 0.02 0.75) = 0.002% HN PHE 97 - HG LEU 115 12.75 +/- 0.64 0.063% * 0.2619% (0.78 0.02 0.02) = 0.000% HN LEU 115 - HG LEU 40 15.66 +/- 0.52 0.014% * 0.0889% (0.26 0.02 0.02) = 0.000% HN ASP- 113 - HG LEU 40 19.58 +/- 0.55 0.004% * 0.0276% (0.08 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 2 structures by 0.17 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 9.72 +/- 0.96 100.000% *100.0000% (0.87 0.02 0.02) = 100.000% kept Distance limit 3.71 A violated in 20 structures by 6.01 A, eliminated. Peak unassigned. Peak 3256 (7.32, 0.43, 25.13 ppm): 6 chemical-shift based assignments, quality = 0.596, support = 0.328, residual support = 0.621: QE PHE 95 - QD1 LEU 115 3.52 +/- 0.57 52.865% * 77.4015% (0.57 0.35 0.67) = 92.250% kept QD PHE 55 - QD1 LEU 115 3.63 +/- 1.07 47.066% * 7.3005% (0.95 0.02 0.02) = 7.746% kept HN LEU 67 - QD1 LEU 115 11.20 +/- 0.91 0.061% * 1.5273% (0.20 0.02 0.02) = 0.002% HE3 TRP 27 - QD1 LEU 115 16.20 +/- 0.61 0.005% * 7.5647% (0.98 0.02 0.02) = 0.001% HN THR 23 - QD1 LEU 115 19.58 +/- 0.71 0.001% * 4.0604% (0.53 0.02 0.02) = 0.000% HN LYS+ 81 - QD1 LEU 115 19.17 +/- 0.45 0.002% * 2.1458% (0.28 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 1 structures by 0.13 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 3257 (7.19, 0.43, 25.13 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 3.85, residual support = 24.4: QD PHE 59 - QD1 LEU 115 2.91 +/- 0.54 99.978% * 98.5149% (0.95 3.85 24.42) = 100.000% kept HH2 TRP 49 - QD1 LEU 115 14.33 +/- 1.58 0.016% * 0.4517% (0.84 0.02 0.02) = 0.000% HE21 GLN 30 - QD1 LEU 115 16.73 +/- 0.96 0.004% * 0.5219% (0.97 0.02 0.02) = 0.000% HD1 TRP 27 - QD1 LEU 115 18.62 +/- 0.63 0.002% * 0.5115% (0.95 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.05 A, kept. Peak 3258 (7.03, 0.59, 23.43 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 0.0199, residual support = 0.67: QD PHE 95 - QD2 LEU 115 5.60 +/- 0.63 99.133% * 75.7271% (0.84 0.02 0.67) = 99.720% kept HN ALA 47 - QD2 LEU 115 12.68 +/- 0.55 0.867% * 24.2729% (0.27 0.02 0.02) = 0.280% Distance limit 3.33 A violated in 19 structures by 2.27 A, eliminated. Peak unassigned. Peak 3259 (7.25, 0.59, 23.43 ppm): 5 chemical-shift based assignments, quality = 0.901, support = 2.22, residual support = 24.4: QE PHE 59 - QD2 LEU 115 4.10 +/- 0.73 34.644% * 84.4010% (0.89 2.80 24.42) = 75.344% kept HN PHE 59 - QD2 LEU 115 3.58 +/- 0.62 64.783% * 14.7677% (0.93 0.47 24.42) = 24.652% kept HN HIS 122 - QD2 LEU 115 8.43 +/- 0.64 0.384% * 0.2930% (0.43 0.02 0.02) = 0.003% HN LYS+ 66 - QD2 LEU 115 9.40 +/- 0.80 0.183% * 0.2930% (0.43 0.02 0.02) = 0.001% HH2 TRP 87 - QD2 LEU 115 17.54 +/- 0.61 0.005% * 0.2453% (0.36 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 7 structures by 0.46 A, kept. Peak 3260 (1.01, 4.01, 60.31 ppm): 8 chemical-shift based assignments, quality = 0.607, support = 3.99, residual support = 14.5: T QD1 ILE 119 - HA GLN 116 2.59 +/- 0.42 99.894% * 99.5742% (0.61 10.00 3.99 14.48) = 100.000% kept QD1 LEU 67 - HA GLN 116 10.77 +/- 2.53 0.060% * 0.0560% (0.34 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HA GLN 116 12.69 +/- 0.26 0.011% * 0.0616% (0.38 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HA GLN 116 11.56 +/- 0.33 0.019% * 0.0325% (0.20 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HA GLN 116 13.71 +/- 0.35 0.007% * 0.0507% (0.31 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HA GLN 116 13.63 +/- 0.49 0.007% * 0.0409% (0.25 1.00 0.02 0.02) = 0.000% HB VAL 75 - HA GLN 116 19.26 +/- 1.10 0.001% * 0.1553% (0.95 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA GLN 116 17.66 +/- 1.24 0.002% * 0.0288% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.02 A, kept. Peak 3261 (0.59, 4.01, 60.31 ppm): 7 chemical-shift based assignments, quality = 0.923, support = 6.31, residual support = 104.1: QD2 LEU 115 - HA GLN 116 2.45 +/- 0.39 99.087% * 98.5636% (0.92 6.31 104.14) = 99.998% kept QD1 LEU 63 - HA GLN 116 6.88 +/- 0.53 0.314% * 0.3319% (0.98 0.02 0.02) = 0.001% QD2 LEU 63 - HA GLN 116 6.36 +/- 0.77 0.589% * 0.1518% (0.45 0.02 0.02) = 0.001% QD1 LEU 104 - HA GLN 116 12.60 +/- 0.42 0.008% * 0.2326% (0.69 0.02 0.02) = 0.000% QD1 LEU 73 - HA GLN 116 17.14 +/- 0.67 0.001% * 0.3319% (0.98 0.02 0.02) = 0.000% QD2 LEU 80 - HA GLN 116 21.33 +/- 0.76 0.000% * 0.3037% (0.90 0.02 0.02) = 0.000% QG1 VAL 83 - HA GLN 116 20.32 +/- 0.56 0.000% * 0.0844% (0.25 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 3262 (7.93, 4.01, 60.31 ppm): 5 chemical-shift based assignments, quality = 0.566, support = 2.5, residual support = 14.5: HN ILE 119 - HA GLN 116 3.55 +/- 0.16 99.995% * 97.1586% (0.57 2.50 14.48) = 100.000% kept HN CYS 21 - HA GLN 116 21.53 +/- 0.84 0.002% * 1.3246% (0.97 0.02 0.02) = 0.000% HN ILE 89 - HA GLN 116 22.89 +/- 0.59 0.001% * 0.4682% (0.34 0.02 0.02) = 0.000% HN LYS+ 33 - HA GLN 116 25.16 +/- 0.62 0.001% * 0.7771% (0.57 0.02 0.02) = 0.000% HN SER 37 - HA GLN 116 25.36 +/- 0.51 0.001% * 0.2716% (0.20 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.14 A, kept. Peak 3263 (8.17, 4.01, 60.31 ppm): 5 chemical-shift based assignments, quality = 0.977, support = 6.95, residual support = 121.7: O HN GLN 116 - HA GLN 116 2.75 +/- 0.05 95.020% * 74.2604% (0.98 7.02 123.60) = 98.439% kept HN THR 118 - HA GLN 116 4.61 +/- 0.19 4.412% * 25.3403% (0.80 2.93 0.02) = 1.560% kept HN GLU- 114 - HA GLN 116 6.68 +/- 0.17 0.472% * 0.1803% (0.84 0.02 0.61) = 0.001% HN PHE 60 - HA GLN 116 8.85 +/- 0.54 0.093% * 0.1222% (0.57 0.02 0.02) = 0.000% HN LEU 71 - HA GLN 116 16.78 +/- 0.66 0.002% * 0.0968% (0.45 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 3264 (4.38, 2.37, 29.51 ppm): 9 chemical-shift based assignments, quality = 0.487, support = 0.75, residual support = 1.5: HA ASP- 113 - HB2 GLN 116 2.93 +/- 0.40 99.717% * 66.5564% (0.49 1.00 0.75 1.50) = 99.974% kept T HA PRO 58 - HB2 GLN 116 11.17 +/- 0.88 0.063% * 14.9903% (0.41 10.00 0.02 0.02) = 0.014% HA ILE 56 - HB2 GLN 116 9.04 +/- 0.59 0.201% * 3.5189% (0.97 1.00 0.02 0.02) = 0.011% HA LEU 123 - HB2 GLN 116 13.41 +/- 0.40 0.015% * 3.6382% (1.00 1.00 0.02 0.02) = 0.001% HA LYS+ 99 - HB2 GLN 116 20.30 +/- 0.30 0.001% * 3.0456% (0.84 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB2 GLN 116 20.09 +/- 0.41 0.001% * 2.0644% (0.57 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB2 GLN 116 26.72 +/- 0.49 0.000% * 3.4492% (0.95 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB2 GLN 116 23.90 +/- 0.83 0.000% * 1.3685% (0.38 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 GLN 116 29.86 +/- 0.91 0.000% * 1.3685% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 3265 (0.57, 2.37, 29.51 ppm): 9 chemical-shift based assignments, quality = 0.448, support = 7.03, residual support = 104.1: QD2 LEU 115 - HB2 GLN 116 3.34 +/- 0.53 99.022% * 97.5364% (0.45 7.03 104.14) = 99.995% kept QD2 LEU 63 - HB2 GLN 116 8.54 +/- 0.76 0.523% * 0.5716% (0.92 0.02 0.02) = 0.003% QD1 LEU 63 - HB2 GLN 116 8.77 +/- 0.50 0.412% * 0.4958% (0.80 0.02 0.02) = 0.002% QD1 LEU 104 - HB2 GLN 116 13.94 +/- 0.37 0.025% * 0.1378% (0.22 0.02 0.02) = 0.000% QD1 LEU 73 - HB2 GLN 116 18.89 +/- 0.65 0.004% * 0.4958% (0.80 0.02 0.02) = 0.000% QG2 VAL 41 - HB2 GLN 116 18.17 +/- 0.35 0.005% * 0.2324% (0.38 0.02 0.02) = 0.000% QD2 LEU 98 - HB2 GLN 116 17.31 +/- 0.25 0.007% * 0.1378% (0.22 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 GLN 116 22.55 +/- 0.64 0.001% * 0.2545% (0.41 0.02 0.02) = 0.000% QD1 LEU 80 - HB2 GLN 116 22.49 +/- 1.10 0.002% * 0.1378% (0.22 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.03 A, kept. Peak 3266 (0.59, 2.54, 34.75 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 7.0, residual support = 104.1: QD2 LEU 115 - HG2 GLN 116 2.46 +/- 0.54 99.705% * 98.7967% (1.00 7.00 104.14) = 100.000% kept QD1 LEU 63 - HG2 GLN 116 8.18 +/- 0.56 0.120% * 0.2358% (0.84 0.02 0.02) = 0.000% QD2 LEU 63 - HG2 GLN 116 7.88 +/- 0.75 0.167% * 0.0704% (0.25 0.02 0.02) = 0.000% QD1 LEU 104 - HG2 GLN 116 14.34 +/- 0.52 0.006% * 0.2532% (0.90 0.02 0.02) = 0.000% QD1 LEU 73 - HG2 GLN 116 18.37 +/- 0.66 0.001% * 0.2358% (0.84 0.02 0.02) = 0.000% QD2 LEU 80 - HG2 GLN 116 22.20 +/- 0.90 0.000% * 0.2817% (1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HG2 GLN 116 21.30 +/- 0.61 0.000% * 0.1266% (0.45 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.01 A, kept. Peak 3267 (7.40, 2.54, 34.75 ppm): 5 chemical-shift based assignments, quality = 0.647, support = 4.43, residual support = 123.6: O HE21 GLN 116 - HG2 GLN 116 2.49 +/- 0.41 99.417% * 98.5139% (0.65 4.43 123.60) = 99.999% kept HN ALA 120 - HG2 GLN 116 6.78 +/- 0.57 0.532% * 0.1913% (0.28 0.02 0.02) = 0.001% HN ALA 57 - HG2 GLN 116 10.02 +/- 0.92 0.051% * 0.4997% (0.73 0.02 0.02) = 0.000% HE21 GLN 90 - HG2 GLN 116 26.58 +/- 2.21 0.000% * 0.6745% (0.98 0.02 0.02) = 0.000% HD21 ASN 35 - HG2 GLN 116 28.60 +/- 0.75 0.000% * 0.1205% (0.18 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 3268 (8.18, 2.54, 34.75 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 7.35, residual support = 123.6: HN GLN 116 - HG2 GLN 116 3.20 +/- 0.40 96.205% * 99.0988% (0.80 7.35 123.60) = 99.990% kept HN THR 118 - HG2 GLN 116 6.31 +/- 0.50 2.200% * 0.3300% (0.98 0.02 0.02) = 0.008% HN GLU- 114 - HG2 GLN 116 6.67 +/- 0.80 1.402% * 0.1148% (0.34 0.02 0.61) = 0.002% HN PHE 60 - HG2 GLN 116 9.38 +/- 0.73 0.192% * 0.3300% (0.98 0.02 0.02) = 0.001% HN GLU- 15 - HG2 GLN 116 24.01 +/- 1.14 0.001% * 0.1264% (0.38 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.01 A, kept. Peak 3269 (7.34, 2.37, 29.51 ppm): 8 chemical-shift based assignments, quality = 0.576, support = 0.0199, residual support = 0.0199: QE PHE 95 - HB2 GLN 116 9.20 +/- 0.59 32.474% * 15.3326% (0.76 0.02 0.02) = 50.601% kept QD PHE 55 - HB2 GLN 116 8.11 +/- 0.64 65.496% * 6.8436% (0.34 0.02 0.02) = 45.552% kept HN LEU 67 - HB2 GLN 116 15.09 +/- 0.69 1.677% * 20.0629% (1.00 0.02 0.02) = 3.420% kept HD1 TRP 49 - HB2 GLN 116 23.43 +/- 1.96 0.134% * 16.7579% (0.84 0.02 0.02) = 0.229% HD2 HIS 22 - HB2 GLN 116 27.44 +/- 1.31 0.045% * 13.7814% (0.69 0.02 0.02) = 0.063% HE3 TRP 27 - HB2 GLN 116 23.81 +/- 0.53 0.104% * 5.5782% (0.28 0.02 0.02) = 0.059% HN THR 23 - HB2 GLN 116 28.59 +/- 0.77 0.035% * 16.0651% (0.80 0.02 0.02) = 0.057% HD21 ASN 35 - HB2 GLN 116 28.58 +/- 0.77 0.035% * 5.5782% (0.28 0.02 0.02) = 0.020% Distance limit 3.65 A violated in 20 structures by 3.88 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 = 123.6: O HN GLN 116 - HB2 GLN 116 2.12 +/- 0.07 98.770% * 99.2960% (0.98 7.63 123.60) = 99.997% kept HN GLU- 114 - HB2 GLN 116 4.89 +/- 0.26 0.712% * 0.2219% (0.84 0.02 0.61) = 0.002% HN THR 118 - HB2 GLN 116 5.15 +/- 0.22 0.511% * 0.2127% (0.80 0.02 0.02) = 0.001% HN PHE 60 - HB2 GLN 116 10.72 +/- 0.63 0.007% * 0.1504% (0.57 0.02 0.02) = 0.000% HN LEU 71 - HB2 GLN 116 19.28 +/- 0.63 0.000% * 0.1191% (0.45 0.02 0.02) = 0.000% Distance limit 3.18 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 = 4.9, residual support = 27.7: HN SER 117 - HB2 GLN 116 2.92 +/- 0.23 99.999% * 99.5618% (0.98 4.90 27.66) = 100.000% kept HN GLY 16 - HB2 GLN 116 21.78 +/- 0.89 0.001% * 0.3460% (0.84 0.02 0.02) = 0.000% HN SER 82 - HB2 GLN 116 28.93 +/- 0.58 0.000% * 0.0922% (0.22 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.01 A, kept. Peak 3272 (8.67, 4.01, 60.31 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 4.9, residual support = 27.7: O HN SER 117 - HA GLN 116 3.63 +/- 0.01 99.995% * 99.5618% (0.98 4.90 27.66) = 100.000% kept HN GLY 16 - HA GLN 116 19.00 +/- 0.85 0.005% * 0.3460% (0.84 0.02 0.02) = 0.000% HN SER 82 - HA GLN 116 27.95 +/- 0.60 0.000% * 0.0922% (0.22 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 3273 (1.48, 4.24, 61.69 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 1.85, residual support = 5.54: T QB ALA 120 - HA SER 117 3.18 +/- 0.12 90.049% * 99.2020% (0.92 10.00 1.85 5.54) = 99.997% kept HD2 LYS+ 121 - HA SER 117 5.72 +/- 1.67 9.011% * 0.0204% (0.18 1.00 0.02 0.02) = 0.002% HG LEU 115 - HA SER 117 7.45 +/- 0.40 0.578% * 0.1073% (0.92 1.00 0.02 2.27) = 0.001% HB3 LEU 115 - HA SER 117 8.19 +/- 0.27 0.319% * 0.0436% (0.38 1.00 0.02 2.27) = 0.000% HG LEU 67 - HA SER 117 14.84 +/- 3.35 0.020% * 0.0566% (0.49 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HA SER 117 15.88 +/- 0.49 0.006% * 0.1162% (1.00 1.00 0.02 0.02) = 0.000% HG LEU 40 - HA SER 117 14.60 +/- 0.91 0.011% * 0.0436% (0.38 1.00 0.02 0.02) = 0.000% T QG2 THR 26 - HA SER 117 24.10 +/- 0.50 0.000% * 0.3232% (0.28 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA SER 117 16.80 +/- 1.23 0.005% * 0.0259% (0.22 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA SER 117 20.67 +/- 0.94 0.001% * 0.0612% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.11 A, kept. Peak 3274 (7.40, 4.24, 61.69 ppm): 5 chemical-shift based assignments, quality = 0.436, support = 1.49, residual support = 15.0: HN ALA 120 - HA SER 117 3.51 +/- 0.13 86.266% * 17.1171% (0.28 1.04 5.54) = 57.169% kept HE21 GLN 116 - HA SER 117 5.53 +/- 1.29 13.718% * 80.6480% (0.65 2.10 27.66) = 42.831% kept HN ALA 57 - HA SER 117 14.80 +/- 0.68 0.016% * 0.8626% (0.73 0.02 0.02) = 0.001% HE21 GLN 90 - HA SER 117 27.88 +/- 1.90 0.000% * 1.1643% (0.98 0.02 0.02) = 0.000% HD21 ASN 35 - HA SER 117 26.31 +/- 0.67 0.000% * 0.2080% (0.18 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.01 A, kept. Peak 3275 (8.68, 4.24, 61.69 ppm): 3 chemical-shift based assignments, quality = 0.566, support = 3.55, residual support = 16.9: O HN SER 117 - HA SER 117 2.79 +/- 0.03 99.999% * 99.4663% (0.57 3.55 16.88) = 100.000% kept HN GLY 16 - HA SER 117 21.25 +/- 0.93 0.001% * 0.3378% (0.34 0.02 0.02) = 0.000% HN ALA 20 - HA SER 117 24.86 +/- 0.55 0.000% * 0.1960% (0.20 0.02 0.02) = 0.000% Distance limit 3.21 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 = 0.193, support = 0.0194, residual support = 0.0194: HN LYS+ 81 - QB SER 85 6.65 +/- 0.32 69.671% * 3.4992% (0.12 0.02 0.02) = 55.947% kept QD PHE 55 - QB SER 117 10.67 +/- 0.66 4.335% * 14.4446% (0.49 0.02 0.02) = 14.370% kept HN LYS+ 81 - QB SER 48 9.54 +/- 0.58 8.475% * 5.8981% (0.20 0.02 0.02) = 11.471% kept QE PHE 95 - QB SER 117 9.63 +/- 0.51 8.226% * 4.5788% (0.15 0.02 0.02) = 8.644% kept QD PHE 60 - QB SER 117 12.50 +/- 0.70 1.677% * 12.2000% (0.41 0.02 0.02) = 4.695% kept QD PHE 60 - QB SER 48 11.85 +/- 0.92 2.418% * 3.1728% (0.11 0.02 0.02) = 1.760% kept QD PHE 55 - QB SER 48 13.84 +/- 0.69 0.919% * 3.7566% (0.13 0.02 0.02) = 0.792% HE3 TRP 27 - QB SER 85 12.91 +/- 0.29 1.302% * 2.5923% (0.09 0.02 0.02) = 0.775% HE3 TRP 27 - QB SER 48 15.39 +/- 0.71 0.473% * 4.3694% (0.15 0.02 0.02) = 0.474% QE PHE 95 - QB SER 48 12.52 +/- 0.44 1.613% * 1.1908% (0.04 0.02 0.02) = 0.441% HE3 TRP 27 - QB SER 117 21.01 +/- 0.54 0.072% * 16.8009% (0.57 0.02 0.02) = 0.276% QD PHE 60 - QB SER 85 16.28 +/- 0.44 0.323% * 1.8824% (0.06 0.02 0.02) = 0.140% HN LYS+ 81 - QB SER 117 25.74 +/- 0.74 0.021% * 22.6789% (0.76 0.02 0.02) = 0.109% QE PHE 95 - QB SER 85 15.77 +/- 0.40 0.391% * 0.7065% (0.02 0.02 0.02) = 0.063% QD PHE 55 - QB SER 85 20.44 +/- 0.94 0.085% * 2.2287% (0.08 0.02 0.02) = 0.043% Distance limit 3.73 A violated in 20 structures by 2.58 A, eliminated. Peak unassigned. Peak 3280 (0.23, 3.88, 26.66 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 3.7, residual support = 35.0: O T QG2 THR 118 - HB THR 118 2.16 +/- 0.01 100.000% *100.0000% (0.98 10.00 3.70 34.96) = 100.000% kept Distance limit 3.01 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 = 5.84: QG1 VAL 107 - HB THR 118 1.90 +/- 0.17 99.303% * 96.8315% (0.98 1.50 5.84) = 99.998% kept HG13 ILE 119 - HB THR 118 5.69 +/- 1.20 0.689% * 0.2932% (0.22 0.02 37.42) = 0.002% HD3 LYS+ 112 - HB THR 118 9.74 +/- 0.88 0.008% * 1.1002% (0.84 0.02 0.02) = 0.000% QG1 VAL 24 - HB THR 118 20.87 +/- 0.96 0.000% * 1.2159% (0.92 0.02 0.02) = 0.000% HB3 LEU 31 - HB THR 118 18.64 +/- 0.71 0.000% * 0.3284% (0.25 0.02 0.02) = 0.000% QG2 VAL 24 - HB THR 118 20.18 +/- 0.56 0.000% * 0.2307% (0.18 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 3282 (7.24, 3.88, 26.66 ppm): 4 chemical-shift based assignments, quality = 0.459, support = 1.82, residual support = 5.71: QE PHE 59 - HB THR 118 2.94 +/- 0.65 98.222% * 40.3149% (0.45 1.83 5.75) = 97.806% kept HN HIS 122 - HB THR 118 6.38 +/- 0.28 1.528% * 58.0107% (0.92 1.28 4.25) = 2.189% kept HN PHE 59 - HB THR 118 8.62 +/- 0.63 0.246% * 0.8214% (0.84 0.02 5.75) = 0.005% HH2 TRP 87 - HB THR 118 17.14 +/- 0.71 0.004% * 0.8530% (0.87 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.03 A, kept. Peak 3283 (8.18, 3.88, 26.66 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 3.81, residual support = 35.0: O HN THR 118 - HB THR 118 2.16 +/- 0.16 98.901% * 98.6802% (0.98 3.81 34.96) = 99.996% kept HN GLN 116 - HB THR 118 4.83 +/- 0.23 0.877% * 0.4232% (0.80 0.02 0.02) = 0.004% HN GLU- 114 - HB THR 118 6.17 +/- 0.35 0.199% * 0.1803% (0.34 0.02 0.42) = 0.000% HN PHE 60 - HB THR 118 9.07 +/- 0.55 0.023% * 0.5180% (0.98 0.02 0.02) = 0.000% HN GLU- 15 - HB THR 118 22.53 +/- 1.03 0.000% * 0.1983% (0.38 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 3284 (0.26, 3.69, 26.01 ppm): 1 chemical-shift based assignment, quality = 0.138, support = 3.62, residual support = 35.0: O T QG2 THR 118 - HA THR 118 2.64 +/- 0.14 100.000% *100.0000% (0.14 10.00 3.62 34.96) = 100.000% kept Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 3285 (0.95, 3.69, 26.01 ppm): 5 chemical-shift based assignments, quality = 0.862, support = 0.0199, residual support = 37.3: T QG2 ILE 119 - HA THR 118 5.87 +/- 0.19 87.919% * 82.9340% (0.87 10.00 0.02 37.42) = 99.576% kept QG2 ILE 103 - HA THR 118 8.57 +/- 0.50 9.671% * 1.5050% (0.16 1.00 0.02 0.02) = 0.199% QD1 ILE 103 - HA THR 118 11.13 +/- 0.54 1.993% * 7.1780% (0.75 1.00 0.02 0.02) = 0.195% QD2 LEU 71 - HA THR 118 15.01 +/- 0.43 0.322% * 6.2402% (0.65 1.00 0.02 0.02) = 0.027% HG3 LYS+ 74 - HA THR 118 18.46 +/- 0.83 0.095% * 2.1428% (0.22 1.00 0.02 0.02) = 0.003% Distance limit 3.08 A violated in 20 structures by 2.79 A, eliminated. Peak unassigned. Peak 3286 (1.10, 3.69, 26.01 ppm): 6 chemical-shift based assignments, quality = 0.77, support = 1.99, residual support = 10.9: QG1 VAL 107 - HA THR 118 3.96 +/- 0.14 93.936% * 24.6419% (0.88 1.00 1.50 5.84) = 84.015% kept T HG13 ILE 119 - HA THR 118 6.70 +/- 0.85 5.901% * 74.6264% (0.20 10.00 4.59 37.42) = 15.983% kept HD3 LYS+ 112 - HA THR 118 11.91 +/- 0.91 0.147% * 0.2800% (0.75 1.00 0.02 0.02) = 0.001% QG1 VAL 24 - HA THR 118 22.06 +/- 0.90 0.003% * 0.3094% (0.83 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HA THR 118 18.76 +/- 0.59 0.009% * 0.0836% (0.22 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HA THR 118 21.17 +/- 0.49 0.004% * 0.0587% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 7 structures by 0.57 A, kept. Peak 3287 (1.50, 3.69, 26.01 ppm): 10 chemical-shift based assignments, quality = 0.517, support = 2.41, residual support = 9.7: T HB3 LYS+ 121 - HA THR 118 3.04 +/- 0.33 39.577% * 65.1979% (0.22 10.00 2.26 9.70) = 55.948% kept HD2 LYS+ 121 - HA THR 118 2.73 +/- 0.79 60.352% * 33.6637% (0.89 1.00 2.60 9.70) = 44.052% kept QD LYS+ 66 - HA THR 118 11.55 +/- 0.74 0.010% * 0.1899% (0.65 1.00 0.02 0.02) = 0.000% HG LEU 104 - HA THR 118 9.63 +/- 0.42 0.028% * 0.0652% (0.22 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA THR 118 9.84 +/- 0.31 0.024% * 0.0458% (0.16 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HA THR 118 12.13 +/- 0.48 0.007% * 0.0582% (0.20 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA THR 118 16.05 +/- 0.93 0.001% * 0.2615% (0.90 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA THR 118 17.83 +/- 0.84 0.001% * 0.2184% (0.75 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA THR 118 20.91 +/- 0.45 0.000% * 0.2592% (0.89 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HA THR 118 17.07 +/- 0.85 0.001% * 0.0403% (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 3288 (2.05, 3.69, 26.01 ppm): 12 chemical-shift based assignments, quality = 0.684, support = 0.0199, residual support = 37.3: T HB ILE 119 - HA THR 118 5.58 +/- 0.12 96.983% * 57.0728% (0.69 10.00 0.02 37.42) = 99.749% kept HB VAL 108 - HA THR 118 11.42 +/- 0.39 1.357% * 7.0645% (0.85 1.00 0.02 0.02) = 0.173% HB2 PRO 93 - HA THR 118 15.28 +/- 0.38 0.233% * 7.0645% (0.85 1.00 0.02 0.02) = 0.030% HG2 PRO 58 - HA THR 118 12.40 +/- 0.64 0.886% * 1.3079% (0.16 1.00 0.02 0.02) = 0.021% HB3 GLU- 100 - HA THR 118 18.07 +/- 0.33 0.085% * 5.1298% (0.62 1.00 0.02 0.02) = 0.008% HB2 ARG+ 54 - HA THR 118 19.81 +/- 0.66 0.050% * 7.3202% (0.88 1.00 0.02 0.02) = 0.007% HB3 PRO 68 - HA THR 118 16.15 +/- 2.05 0.247% * 1.1523% (0.14 1.00 0.02 0.02) = 0.005% HB2 GLN 30 - HA THR 118 20.08 +/- 0.60 0.046% * 5.7073% (0.69 1.00 0.02 0.02) = 0.005% HG3 PRO 52 - HA THR 118 18.58 +/- 0.97 0.074% * 1.3079% (0.16 1.00 0.02 0.02) = 0.002% HG3 GLN 30 - HA THR 118 22.42 +/- 0.83 0.024% * 3.3482% (0.40 1.00 0.02 0.02) = 0.001% HB2 GLU- 14 - HA THR 118 25.23 +/- 1.58 0.012% * 1.6626% (0.20 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HA THR 118 31.54 +/- 2.79 0.004% * 1.8622% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 20 structures by 1.87 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 = 37.3: T HG12 ILE 119 - HA THR 118 5.97 +/- 0.27 98.372% * 44.9828% (0.40 10.00 0.02 37.42) = 99.668% kept HB2 ASP- 44 - HA THR 118 13.64 +/- 0.58 0.740% * 9.4912% (0.85 1.00 0.02 0.02) = 0.158% HB3 PHE 72 - HA THR 118 14.12 +/- 0.87 0.656% * 8.7032% (0.78 1.00 0.02 0.02) = 0.129% QG GLU- 15 - HA THR 118 18.96 +/- 1.43 0.112% * 9.9446% (0.89 1.00 0.02 0.02) = 0.025% QG GLN 90 - HA THR 118 21.10 +/- 1.10 0.054% * 8.0341% (0.72 1.00 0.02 0.02) = 0.010% QG GLU- 14 - HA THR 118 22.38 +/- 0.98 0.038% * 9.2620% (0.83 1.00 0.02 0.02) = 0.008% QB MET 11 - HA THR 118 28.15 +/- 2.68 0.012% * 8.0341% (0.72 1.00 0.02 0.02) = 0.002% HB2 GLU- 29 - HA THR 118 25.76 +/- 0.68 0.016% * 1.5481% (0.14 1.00 0.02 0.02) = 0.001% Distance limit 3.72 A violated in 20 structures by 2.25 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 = 35.0: O T HB THR 118 - HA THR 118 3.02 +/- 0.04 99.948% * 99.8099% (0.72 10.00 3.11 34.96) = 100.000% kept HA PHE 60 - HA THR 118 10.93 +/- 0.57 0.047% * 0.0218% (0.16 1.00 0.02 0.02) = 0.000% HB THR 39 - HA THR 118 17.58 +/- 0.47 0.003% * 0.0347% (0.25 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA THR 118 19.36 +/- 0.58 0.001% * 0.0512% (0.37 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HA THR 118 20.77 +/- 0.49 0.001% * 0.0512% (0.37 1.00 0.02 0.02) = 0.000% QB SER 13 - HA THR 118 24.14 +/- 1.47 0.000% * 0.0311% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.17 A, kept. Peak 3291 (7.19, 3.69, 26.01 ppm): 4 chemical-shift based assignments, quality = 0.846, support = 0.0199, residual support = 5.73: QD PHE 59 - HA THR 118 6.70 +/- 0.32 99.716% * 25.6201% (0.85 0.02 5.75) = 99.720% kept HE21 GLN 30 - HA THR 118 20.08 +/- 0.75 0.150% * 26.1376% (0.87 0.02 0.02) = 0.153% HD1 TRP 27 - HA THR 118 22.44 +/- 0.41 0.073% * 25.6201% (0.85 0.02 0.02) = 0.073% HH2 TRP 49 - HA THR 118 23.27 +/- 1.07 0.061% * 22.6222% (0.75 0.02 0.02) = 0.054% Distance limit 3.37 A violated in 20 structures by 3.33 A, eliminated. Peak unassigned. Peak 3292 (7.48, 3.69, 26.01 ppm): 3 chemical-shift based assignments, quality = 0.472, support = 0.02, residual support = 0.02: HN LEU 123 - HA THR 118 6.34 +/- 0.11 99.892% * 43.4534% (0.47 0.02 0.02) = 99.934% kept HZ2 TRP 49 - HA THR 118 23.34 +/- 1.88 0.046% * 40.2018% (0.44 0.02 0.02) = 0.043% HE21 GLN 17 - HA THR 118 22.02 +/- 1.21 0.061% * 16.3448% (0.18 0.02 0.02) = 0.023% Distance limit 3.75 A violated in 20 structures by 2.59 A, eliminated. Peak unassigned. Peak 3293 (7.93, 3.69, 26.01 ppm): 5 chemical-shift based assignments, quality = 0.508, support = 5.97, residual support = 37.4: O HN ILE 119 - HA THR 118 3.54 +/- 0.02 99.991% * 98.7889% (0.51 5.97 37.42) = 100.000% kept HN CYS 21 - HA THR 118 20.87 +/- 0.50 0.002% * 0.5646% (0.87 0.02 0.02) = 0.000% HN LYS+ 33 - HA THR 118 21.68 +/- 0.42 0.002% * 0.3312% (0.51 0.02 0.02) = 0.000% HN ILE 89 - HA THR 118 20.53 +/- 0.61 0.003% * 0.1995% (0.31 0.02 0.02) = 0.000% HN SER 37 - HA THR 118 21.41 +/- 0.45 0.002% * 0.1158% (0.18 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.13 A, kept. Peak 3294 (8.20, 3.69, 26.01 ppm): 4 chemical-shift based assignments, quality = 0.508, support = 3.71, residual support = 35.0: O HN THR 118 - HA THR 118 2.81 +/- 0.03 99.470% * 98.1517% (0.51 3.71 34.96) = 99.998% kept HN GLN 116 - HA THR 118 6.78 +/- 0.17 0.507% * 0.2886% (0.28 0.02 0.02) = 0.001% HN PHE 60 - HA THR 118 11.43 +/- 0.42 0.022% * 0.7487% (0.72 0.02 0.02) = 0.000% HN GLU- 15 - HA THR 118 23.07 +/- 1.17 0.000% * 0.8110% (0.78 0.02 0.02) = 0.000% Distance limit 3.65 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 = 3.16, residual support = 35.0: O T HA THR 118 - HB THR 118 3.02 +/- 0.04 93.072% * 73.8323% (0.38 10.00 3.11 34.96) = 97.506% kept HA ILE 119 - HB THR 118 4.72 +/- 0.23 6.827% * 25.7483% (0.53 1.00 4.98 37.42) = 2.494% kept HD3 PRO 58 - HB THR 118 10.24 +/- 0.68 0.069% * 0.0958% (0.49 1.00 0.02 0.02) = 0.000% HA2 GLY 109 - HB THR 118 11.64 +/- 0.28 0.029% * 0.0304% (0.15 1.00 0.02 0.02) = 0.000% HA VAL 75 - HB THR 118 17.91 +/- 0.51 0.002% * 0.1503% (0.76 1.00 0.02 0.02) = 0.000% HA ALA 84 - HB THR 118 18.85 +/- 0.68 0.002% * 0.0547% (0.28 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - HB THR 118 22.16 +/- 0.65 0.001% * 0.0882% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.24 A, kept. Peak 3296 (1.11, 0.24, 62.25 ppm): 6 chemical-shift based assignments, quality = 0.509, support = 2.99, residual support = 6.3: QG1 VAL 107 - QG2 THR 118 1.78 +/- 0.08 99.343% * 30.5123% (0.51 2.96 5.84) = 98.551% kept HG13 ILE 119 - QG2 THR 118 4.77 +/- 0.79 0.651% * 68.4632% (0.62 5.47 37.42) = 1.449% kept HD3 LYS+ 112 - QG2 THR 118 9.68 +/- 0.75 0.005% * 0.3518% (0.87 0.02 0.02) = 0.000% HB3 LEU 31 - QG2 THR 118 13.68 +/- 0.55 0.001% * 0.2647% (0.65 0.02 0.02) = 0.000% QG1 VAL 24 - QG2 THR 118 16.28 +/- 0.76 0.000% * 0.3269% (0.80 0.02 0.02) = 0.000% QB ALA 20 - QG2 THR 118 13.52 +/- 0.45 0.001% * 0.0812% (0.20 0.02 0.02) = 0.000% Distance limit 3.10 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 = 0.252, support = 1.5, residual support = 5.05: T HB3 ASP- 105 - QG2 THR 118 3.11 +/- 0.48 94.909% * 80.0969% (0.25 10.00 1.50 5.08) = 98.978% kept QB LYS+ 106 - QG2 THR 118 5.31 +/- 0.33 4.500% * 17.4130% (0.51 1.00 1.60 2.40) = 1.020% kept HB ILE 56 - QG2 THR 118 8.97 +/- 0.39 0.225% * 0.3633% (0.85 1.00 0.02 0.02) = 0.001% HB3 PRO 58 - QG2 THR 118 10.62 +/- 0.29 0.079% * 0.2638% (0.62 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QG2 THR 118 12.23 +/- 0.46 0.036% * 0.3332% (0.78 1.00 0.02 0.02) = 0.000% HB ILE 103 - QG2 THR 118 9.61 +/- 0.37 0.131% * 0.0855% (0.20 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QG2 THR 118 12.01 +/- 2.11 0.073% * 0.0760% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QG2 THR 118 14.72 +/- 0.51 0.011% * 0.3707% (0.87 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG2 THR 118 15.59 +/- 0.32 0.008% * 0.3833% (0.89 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QG2 THR 118 14.49 +/- 0.38 0.012% * 0.1442% (0.34 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG2 THR 118 15.21 +/- 0.56 0.009% * 0.0958% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QG2 THR 118 17.52 +/- 0.38 0.004% * 0.1722% (0.40 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QG2 THR 118 18.14 +/- 0.47 0.003% * 0.2021% (0.47 1.00 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.06 A, kept. Peak 3298 (2.25, 0.24, 62.25 ppm): 11 chemical-shift based assignments, quality = 0.537, support = 1.84, residual support = 8.27: T HB2 ASP- 105 - QG2 THR 118 2.78 +/- 0.45 82.601% * 65.0258% (0.51 10.00 1.50 5.08) = 90.134% kept HG12 ILE 119 - QG2 THR 118 4.13 +/- 0.71 17.158% * 34.2636% (0.80 1.00 4.99 37.42) = 9.865% kept HB2 ASP- 44 - QG2 THR 118 8.72 +/- 0.56 0.123% * 0.0575% (0.34 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - QG2 THR 118 9.59 +/- 0.77 0.086% * 0.0745% (0.44 1.00 0.02 0.02) = 0.000% HG3 MET 92 - QG2 THR 118 13.80 +/- 0.46 0.007% * 0.1414% (0.83 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - QG2 THR 118 13.44 +/- 0.57 0.009% * 0.0426% (0.25 1.00 0.02 0.02) = 0.000% QG GLU- 15 - QG2 THR 118 14.39 +/- 1.23 0.008% * 0.0426% (0.25 1.00 0.02 0.02) = 0.000% QG GLN 90 - QG2 THR 118 15.63 +/- 0.88 0.003% * 0.0867% (0.51 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - QG2 THR 118 19.21 +/- 0.58 0.001% * 0.1501% (0.88 1.00 0.02 0.02) = 0.000% QG GLU- 14 - QG2 THR 118 16.93 +/- 0.86 0.002% * 0.0630% (0.37 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - QG2 THR 118 16.85 +/- 0.48 0.002% * 0.0522% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.01 A, kept. Peak 3299 (3.70, 0.24, 62.25 ppm): 7 chemical-shift based assignments, quality = 0.374, support = 3.97, residual support = 35.6: O T HA THR 118 - QG2 THR 118 2.64 +/- 0.14 78.394% * 41.5367% (0.34 10.00 3.62 34.96) = 72.201% kept T HA ILE 119 - QG2 THR 118 3.42 +/- 0.36 21.532% * 58.2274% (0.47 10.00 4.89 37.42) = 27.799% kept HD3 PRO 58 - QG2 THR 118 9.13 +/- 0.23 0.045% * 0.0539% (0.44 1.00 0.02 0.02) = 0.000% HA2 GLY 109 - QG2 THR 118 10.33 +/- 0.19 0.022% * 0.0171% (0.14 1.00 0.02 0.02) = 0.000% HA VAL 75 - QG2 THR 118 13.84 +/- 0.35 0.004% * 0.0846% (0.69 1.00 0.02 0.02) = 0.000% HA ALA 84 - QG2 THR 118 14.84 +/- 0.58 0.003% * 0.0308% (0.25 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - QG2 THR 118 18.78 +/- 0.60 0.001% * 0.0496% (0.40 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 3300 (3.89, 0.24, 62.25 ppm): 6 chemical-shift based assignments, quality = 0.718, support = 3.7, residual support = 35.0: O T HB THR 118 - QG2 THR 118 2.16 +/- 0.01 99.877% * 99.8099% (0.72 10.00 3.70 34.96) = 100.000% kept HA PHE 60 - QG2 THR 118 6.84 +/- 0.62 0.119% * 0.0218% (0.16 1.00 0.02 0.02) = 0.000% HA ILE 89 - QG2 THR 118 13.96 +/- 0.50 0.001% * 0.0512% (0.37 1.00 0.02 0.02) = 0.000% HB THR 39 - QG2 THR 118 13.31 +/- 0.32 0.002% * 0.0347% (0.25 1.00 0.02 0.02) = 0.000% HB3 SER 37 - QG2 THR 118 16.03 +/- 0.32 0.001% * 0.0512% (0.37 1.00 0.02 0.02) = 0.000% QB SER 13 - QG2 THR 118 18.73 +/- 1.21 0.000% * 0.0311% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 3301 (6.83, 0.24, 62.25 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 1.24, residual support = 4.25: HD2 HIS 122 - QG2 THR 118 3.15 +/- 0.15 99.476% * 97.2110% (0.90 1.24 4.25) = 99.994% kept HE22 GLN 116 - QG2 THR 118 8.64 +/- 0.53 0.264% * 1.5597% (0.89 0.02 0.02) = 0.004% QD PHE 45 - QG2 THR 118 8.63 +/- 0.41 0.255% * 0.5867% (0.34 0.02 0.02) = 0.002% HE22 GLN 17 - QG2 THR 118 17.46 +/- 1.42 0.005% * 0.6426% (0.37 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.23 A, kept. Peak 3302 (7.19, 0.24, 62.25 ppm): 4 chemical-shift based assignments, quality = 0.848, support = 0.02, residual support = 5.74: QD PHE 59 - QG2 THR 118 3.97 +/- 0.17 99.916% * 25.6201% (0.85 0.02 5.75) = 99.917% kept HE21 GLN 30 - QG2 THR 118 14.43 +/- 0.61 0.047% * 26.1376% (0.87 0.02 0.02) = 0.048% HD1 TRP 27 - QG2 THR 118 16.26 +/- 0.35 0.022% * 25.6201% (0.85 0.02 0.02) = 0.022% HH2 TRP 49 - QG2 THR 118 17.41 +/- 0.87 0.015% * 22.6222% (0.75 0.02 0.02) = 0.013% Distance limit 3.34 A violated in 12 structures by 0.63 A, eliminated. Peak unassigned. Peak 3303 (0.25, 3.69, 66.88 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 4.89, residual support = 37.4: T QG2 THR 118 - HA ILE 119 3.42 +/- 0.36 100.000% *100.0000% (0.57 10.00 4.89 37.42) = 100.000% kept Distance limit 3.61 A violated in 0 structures by 0.08 A, kept. Peak 3304 (1.49, 3.69, 66.88 ppm): 8 chemical-shift based assignments, quality = 0.512, support = 0.0197, residual support = 21.0: HD2 LYS+ 121 - HA ILE 119 5.27 +/- 0.77 38.720% * 12.4912% (0.61 0.02 0.37) = 46.691% kept QB ALA 120 - HA ILE 119 5.00 +/- 0.01 45.956% * 9.2332% (0.45 0.02 49.08) = 40.962% kept HG LEU 115 - HA ILE 119 7.00 +/- 1.05 9.822% * 9.2332% (0.45 0.02 8.36) = 8.755% kept QD LYS+ 66 - HA ILE 119 7.57 +/- 0.77 4.550% * 5.1353% (0.25 0.02 0.02) = 2.256% kept HB3 LEU 40 - HA ILE 119 10.76 +/- 0.72 0.502% * 14.1465% (0.69 0.02 0.02) = 0.685% HG2 LYS+ 65 - HA ILE 119 11.43 +/- 0.96 0.372% * 14.1465% (0.69 0.02 0.02) = 0.508% HB2 LYS+ 74 - HA ILE 119 15.18 +/- 0.94 0.063% * 19.8751% (0.97 0.02 0.02) = 0.121% QG2 THR 26 - HA ILE 119 19.22 +/- 0.51 0.015% * 15.7389% (0.76 0.02 0.02) = 0.022% Distance limit 3.73 A violated in 10 structures by 0.62 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 = 17.0: QD PHE 59 - HA ILE 119 4.02 +/- 0.20 99.980% * 25.6201% (0.95 0.02 17.04) = 99.980% kept HE21 GLN 30 - HA ILE 119 17.91 +/- 0.90 0.014% * 26.1376% (0.97 0.02 0.02) = 0.014% HD1 TRP 27 - HA ILE 119 21.88 +/- 0.47 0.004% * 25.6201% (0.95 0.02 0.02) = 0.004% HH2 TRP 49 - HA ILE 119 23.48 +/- 1.20 0.003% * 22.6222% (0.84 0.02 0.02) = 0.002% Distance limit 3.16 A violated in 19 structures by 0.85 A, eliminated. Peak unassigned. Peak 3306 (7.92, 3.69, 66.88 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 8.27, residual support = 250.6: O HN ILE 119 - HA ILE 119 2.78 +/- 0.04 99.997% * 99.3940% (0.98 8.27 250.57) = 100.000% kept HN CYS 21 - HA ILE 119 18.61 +/- 0.53 0.001% * 0.2048% (0.84 0.02 0.02) = 0.000% HN SER 37 - HA ILE 119 20.08 +/- 0.50 0.001% * 0.1586% (0.65 0.02 0.02) = 0.000% HN ILE 89 - HA ILE 119 21.52 +/- 0.54 0.000% * 0.2048% (0.84 0.02 0.02) = 0.000% HN LYS+ 33 - HA ILE 119 20.29 +/- 0.53 0.001% * 0.0378% (0.15 0.02 0.02) = 0.000% Distance limit 3.29 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 = 0.279, support = 4.53, residual support = 41.0: O HN ALA 120 - HA ILE 119 3.62 +/- 0.02 87.769% * 39.7321% (0.18 5.10 49.08) = 83.425% kept HN LEU 123 - HA ILE 119 5.19 +/- 0.49 11.836% * 58.5071% (0.80 1.64 0.27) = 16.567% kept HN ALA 124 - HA ILE 119 9.00 +/- 0.47 0.388% * 0.8716% (0.98 0.02 0.02) = 0.008% HE21 GLN 17 - HA ILE 119 17.78 +/- 1.25 0.007% * 0.8892% (1.00 0.02 0.02) = 0.000% Distance limit 3.87 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 = 14.5: HA GLN 116 - HB ILE 119 2.81 +/- 0.39 99.978% * 96.3960% (0.84 2.41 14.48) = 100.000% kept HA VAL 70 - HB ILE 119 13.85 +/- 0.80 0.011% * 0.8011% (0.84 0.02 0.02) = 0.000% HA VAL 18 - HB ILE 119 15.07 +/- 0.50 0.005% * 0.4367% (0.46 0.02 0.02) = 0.000% HA1 GLY 16 - HB ILE 119 15.54 +/- 0.93 0.005% * 0.2562% (0.27 0.02 0.02) = 0.000% HB2 SER 37 - HB ILE 119 22.19 +/- 0.54 0.001% * 0.5370% (0.56 0.02 0.02) = 0.000% HA LYS+ 33 - HB ILE 119 24.07 +/- 0.53 0.000% * 0.6028% (0.63 0.02 0.02) = 0.000% HA GLU- 29 - HB ILE 119 26.46 +/- 0.59 0.000% * 0.4700% (0.49 0.02 0.02) = 0.000% HA SER 48 - HB ILE 119 22.84 +/- 1.08 0.000% * 0.1281% (0.13 0.02 0.02) = 0.000% HB2 SER 82 - HB ILE 119 28.43 +/- 0.94 0.000% * 0.3722% (0.39 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.01 A, kept. Peak 3309 (7.44, 2.03, 38.31 ppm): 6 chemical-shift based assignments, quality = 0.523, support = 5.08, residual support = 48.7: HN ALA 120 - HB ILE 119 2.87 +/- 0.28 80.898% * 94.5865% (0.53 5.13 49.08) = 98.993% kept HE21 GLN 116 - HB ILE 119 4.09 +/- 1.04 18.494% * 4.2007% (0.22 0.55 14.48) = 1.005% kept HN LEU 123 - HB ILE 119 6.71 +/- 0.50 0.543% * 0.1877% (0.27 0.02 0.27) = 0.001% HN ALA 124 - HB ILE 119 10.25 +/- 0.58 0.041% * 0.4870% (0.69 0.02 0.02) = 0.000% HN ALA 57 - HB ILE 119 11.49 +/- 0.61 0.023% * 0.1204% (0.17 0.02 0.02) = 0.000% HE21 GLN 17 - HB ILE 119 19.08 +/- 1.50 0.001% * 0.4177% (0.60 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 3310 (7.92, 2.03, 38.31 ppm): 5 chemical-shift based assignments, quality = 0.85, support = 7.53, residual support = 250.6: O HN ILE 119 - HB ILE 119 2.17 +/- 0.21 100.000% * 99.3351% (0.85 7.53 250.57) = 100.000% kept HN CYS 21 - HB ILE 119 20.56 +/- 0.65 0.000% * 0.2247% (0.72 0.02 0.02) = 0.000% HN ILE 89 - HB ILE 119 22.92 +/- 0.77 0.000% * 0.2247% (0.72 0.02 0.02) = 0.000% HN SER 37 - HB ILE 119 22.95 +/- 0.52 0.000% * 0.1740% (0.56 0.02 0.02) = 0.000% HN LYS+ 33 - HB ILE 119 23.11 +/- 0.55 0.000% * 0.0415% (0.13 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 3311 (3.97, 0.96, 17.56 ppm): 12 chemical-shift based assignments, quality = 0.566, support = 3.84, residual support = 49.1: HA ALA 120 - QG2 ILE 119 3.19 +/- 0.27 98.235% * 94.8965% (0.57 3.84 49.08) = 99.994% kept HA LYS+ 65 - QG2 ILE 119 8.84 +/- 0.71 0.313% * 0.8256% (0.95 0.02 0.02) = 0.003% HA LYS+ 121 - QG2 ILE 119 6.51 +/- 0.24 1.390% * 0.1727% (0.20 0.02 0.37) = 0.003% HA2 GLY 16 - QG2 ILE 119 12.60 +/- 0.77 0.031% * 0.7827% (0.90 0.02 0.02) = 0.000% HD2 PRO 52 - QG2 ILE 119 16.67 +/- 0.48 0.005% * 0.6670% (0.76 0.02 0.02) = 0.000% HB THR 94 - QG2 ILE 119 14.32 +/- 0.41 0.014% * 0.2176% (0.25 0.02 0.02) = 0.000% HA GLN 32 - QG2 ILE 119 19.98 +/- 0.79 0.002% * 0.4941% (0.57 0.02 0.02) = 0.000% QB SER 85 - QG2 ILE 119 21.82 +/- 0.42 0.001% * 0.7827% (0.90 0.02 0.02) = 0.000% QB SER 48 - QG2 ILE 119 19.13 +/- 0.51 0.002% * 0.2977% (0.34 0.02 0.02) = 0.000% HA SER 48 - QG2 ILE 119 19.64 +/- 0.61 0.002% * 0.2694% (0.31 0.02 0.02) = 0.000% HA2 GLY 51 - QG2 ILE 119 17.82 +/- 0.43 0.004% * 0.1347% (0.15 0.02 0.02) = 0.000% HA ALA 88 - QG2 ILE 119 22.48 +/- 0.40 0.001% * 0.4592% (0.53 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.04 A, kept. Peak 3312 (7.44, 0.96, 17.56 ppm): 6 chemical-shift based assignments, quality = 0.606, support = 5.77, residual support = 49.1: HN ALA 120 - QG2 ILE 119 2.79 +/- 0.49 78.640% * 98.7356% (0.61 5.78 49.08) = 99.958% kept HE21 GLN 116 - QG2 ILE 119 4.13 +/- 1.31 16.285% * 0.1405% (0.25 0.02 14.48) = 0.029% HN LEU 123 - QG2 ILE 119 4.86 +/- 0.40 4.571% * 0.1740% (0.31 0.02 0.27) = 0.010% HN ALA 124 - QG2 ILE 119 7.20 +/- 0.43 0.439% * 0.4513% (0.80 0.02 0.02) = 0.003% HN ALA 57 - QG2 ILE 119 10.17 +/- 0.58 0.058% * 0.1115% (0.20 0.02 0.02) = 0.000% HE21 GLN 17 - QG2 ILE 119 14.79 +/- 1.45 0.008% * 0.3871% (0.69 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.02 A, kept. Peak 3313 (7.91, 0.96, 17.56 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 7.87, residual support = 250.6: HN ILE 119 - QG2 ILE 119 3.49 +/- 0.18 99.983% * 99.2738% (0.80 7.87 250.57) = 100.000% kept HN SER 37 - QG2 ILE 119 18.39 +/- 0.78 0.005% * 0.3145% (1.00 0.02 0.02) = 0.000% HN CYS 21 - QG2 ILE 119 17.05 +/- 0.71 0.008% * 0.1075% (0.34 0.02 0.02) = 0.000% HN ILE 89 - QG2 ILE 119 20.21 +/- 0.47 0.003% * 0.3042% (0.97 0.02 0.02) = 0.000% Distance limit 3.74 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 = 0.853, support = 1.84, residual support = 7.3: QD2 LEU 115 - HG12 ILE 119 3.59 +/- 0.82 55.316% * 81.4594% (0.90 2.03 8.36) = 86.684% kept QD1 LEU 63 - HG12 ILE 119 4.04 +/- 0.96 44.581% * 15.5245% (0.57 0.61 0.35) = 13.314% kept QD1 LEU 104 - HG12 ILE 119 10.67 +/- 0.52 0.072% * 0.8951% (1.00 0.02 0.02) = 0.001% QD1 LEU 73 - HG12 ILE 119 14.20 +/- 0.95 0.015% * 0.5067% (0.57 0.02 0.02) = 0.000% QG1 VAL 83 - HG12 ILE 119 17.96 +/- 0.78 0.003% * 0.6499% (0.73 0.02 0.02) = 0.000% QD2 LEU 80 - HG12 ILE 119 18.88 +/- 0.92 0.002% * 0.8262% (0.92 0.02 0.02) = 0.000% QG2 ILE 89 - HG12 ILE 119 14.83 +/- 0.61 0.010% * 0.1381% (0.15 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.02 A, kept. Peak 3315 (0.60, 1.12, 30.83 ppm): 7 chemical-shift based assignments, quality = 0.841, support = 1.8, residual support = 7.01: QD2 LEU 115 - HG13 ILE 119 4.28 +/- 0.85 45.153% * 83.0416% (0.90 2.06 8.36) = 83.133% kept QD1 LEU 63 - HG13 ILE 119 4.17 +/- 0.56 54.618% * 13.9252% (0.57 0.55 0.35) = 16.863% kept QD1 LEU 104 - HG13 ILE 119 10.74 +/- 0.57 0.165% * 0.9001% (1.00 0.02 0.02) = 0.003% QD1 LEU 73 - HG13 ILE 119 14.06 +/- 0.66 0.034% * 0.5096% (0.57 0.02 0.02) = 0.000% QD2 LEU 80 - HG13 ILE 119 18.98 +/- 0.65 0.005% * 0.8309% (0.92 0.02 0.02) = 0.000% QG1 VAL 83 - HG13 ILE 119 18.18 +/- 0.52 0.007% * 0.6536% (0.73 0.02 0.02) = 0.000% QG2 ILE 89 - HG13 ILE 119 15.40 +/- 0.67 0.018% * 0.1389% (0.15 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.10 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 8.07 +/- 0.49 100.000% *100.0000% (0.69 0.02 0.02) = 100.000% kept Distance limit 3.50 A violated in 20 structures by 4.56 A, eliminated. Peak unassigned. Peak 3317 (7.19, 1.12, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 2.55, residual support = 17.0: QD PHE 59 - HG13 ILE 119 2.88 +/- 0.59 99.996% * 97.7733% (0.95 2.55 17.04) = 100.000% kept HE21 GLN 30 - HG13 ILE 119 18.11 +/- 1.13 0.003% * 0.7825% (0.97 0.02 0.02) = 0.000% HD1 TRP 27 - HG13 ILE 119 22.33 +/- 0.71 0.001% * 0.7670% (0.95 0.02 0.02) = 0.000% HH2 TRP 49 - HG13 ILE 119 22.73 +/- 1.40 0.001% * 0.6772% (0.84 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.02 A, kept. Peak 3318 (7.91, 1.12, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 6.95, residual support = 250.6: HN ILE 119 - HG13 ILE 119 3.74 +/- 0.81 99.980% * 99.1786% (0.80 6.95 250.57) = 100.000% kept HN SER 37 - HG13 ILE 119 21.36 +/- 0.53 0.004% * 0.3557% (1.00 0.02 0.02) = 0.000% HN CYS 21 - HG13 ILE 119 18.24 +/- 0.61 0.012% * 0.1216% (0.34 0.02 0.02) = 0.000% HN ILE 89 - HG13 ILE 119 21.84 +/- 0.86 0.004% * 0.3441% (0.97 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.19 A, kept. Peak 3319 (7.20, 2.26, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 2.96, residual support = 17.0: QD PHE 59 - HG12 ILE 119 2.47 +/- 0.71 99.998% * 98.6966% (0.84 2.96 17.04) = 100.000% kept HE21 GLN 30 - HG12 ILE 119 18.42 +/- 1.28 0.001% * 0.3891% (0.49 0.02 0.02) = 0.000% HD1 TRP 27 - HG12 ILE 119 22.18 +/- 0.88 0.000% * 0.6676% (0.84 0.02 0.02) = 0.000% HH2 TRP 49 - HG12 ILE 119 21.94 +/- 1.39 0.001% * 0.2467% (0.31 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 1 structures by 0.09 A, kept. Peak 3320 (7.91, 2.26, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 7.49, residual support = 250.6: HN ILE 119 - HG12 ILE 119 2.95 +/- 0.43 99.995% * 99.2375% (0.80 7.49 250.57) = 100.000% kept HN ILE 89 - HG12 ILE 119 21.15 +/- 0.77 0.001% * 0.3194% (0.97 0.02 0.02) = 0.000% HN CYS 21 - HG12 ILE 119 18.38 +/- 1.02 0.003% * 0.1129% (0.34 0.02 0.02) = 0.000% HN SER 37 - HG12 ILE 119 21.81 +/- 0.88 0.001% * 0.3302% (1.00 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.02 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 7.90 +/- 0.68 100.000% *100.0000% (0.66 0.02 0.02) = 100.000% kept Distance limit 2.98 A violated in 20 structures by 4.92 A, eliminated. Peak unassigned. Peak 3322 (0.61, 1.02, 16.06 ppm): 7 chemical-shift based assignments, quality = 0.376, support = 4.21, residual support = 7.69: QD2 LEU 115 - QD1 ILE 119 2.25 +/- 0.62 91.324% * 48.0141% (0.40 1.00 4.49 8.36) = 91.596% kept T QD1 LEU 63 - QD1 ILE 119 4.02 +/- 0.38 8.640% * 46.5588% (0.15 10.00 1.16 0.35) = 8.403% kept T QD1 LEU 104 - QD1 ILE 119 10.16 +/- 0.38 0.022% * 3.5762% (0.66 10.00 0.02 0.02) = 0.002% T QD1 LEU 73 - QD1 ILE 119 12.46 +/- 0.63 0.007% * 0.8033% (0.15 10.00 0.02 0.02) = 0.000% QG2 ILE 89 - QD1 ILE 119 12.78 +/- 0.34 0.005% * 0.2948% (0.55 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - QD1 ILE 119 15.60 +/- 0.44 0.001% * 0.5195% (0.96 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - QD1 ILE 119 16.18 +/- 0.60 0.001% * 0.2334% (0.43 1.00 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 1 structures by 0.10 A, kept. Peak 3323 (4.03, 1.02, 16.06 ppm): 7 chemical-shift based assignments, quality = 0.508, support = 3.99, residual support = 14.5: T HA GLN 116 - QD1 ILE 119 2.59 +/- 0.42 99.926% * 99.4587% (0.51 10.00 3.99 14.48) = 100.000% kept HA VAL 70 - QD1 ILE 119 11.62 +/- 0.83 0.027% * 0.0995% (0.51 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - QD1 ILE 119 11.90 +/- 0.73 0.017% * 0.1514% (0.77 1.00 0.02 0.02) = 0.000% HA VAL 18 - QD1 ILE 119 11.03 +/- 0.47 0.028% * 0.0256% (0.13 1.00 0.02 0.02) = 0.000% HB2 SER 37 - QD1 ILE 119 18.55 +/- 0.73 0.001% * 0.1886% (0.96 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QD1 ILE 119 19.82 +/- 0.69 0.001% * 0.0471% (0.24 1.00 0.02 0.02) = 0.000% HA GLU- 29 - QD1 ILE 119 21.46 +/- 0.69 0.001% * 0.0292% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.02 A, kept. Peak 3324 (6.72, 1.02, 16.06 ppm): 2 chemical-shift based assignments, quality = 0.846, support = 0.02, residual support = 0.02: T HZ PHE 72 - QD1 ILE 119 7.33 +/- 0.78 56.313% * 81.6578% (0.96 10.00 0.02 0.02) = 85.160% kept T QD PHE 72 - QD1 ILE 119 7.66 +/- 0.60 43.687% * 18.3422% (0.21 10.00 0.02 0.02) = 14.840% kept Distance limit 3.21 A violated in 20 structures by 3.37 A, eliminated. Peak unassigned. Peak 3325 (7.00, 1.02, 16.06 ppm): 3 chemical-shift based assignments, quality = 0.518, support = 0.0198, residual support = 0.0198: QD PHE 95 - QD1 ILE 119 6.10 +/- 0.43 59.197% * 23.3518% (0.47 0.02 0.02) = 53.618% kept QE PHE 72 - QD1 ILE 119 6.56 +/- 0.48 40.343% * 29.0981% (0.59 0.02 0.02) = 45.534% kept HN ALA 47 - QD1 ILE 119 13.79 +/- 0.48 0.460% * 47.5501% (0.96 0.02 0.02) = 0.848% Distance limit 3.26 A violated in 20 structures by 2.30 A, eliminated. Peak unassigned. Peak 3326 (7.23, 1.02, 16.06 ppm): 3 chemical-shift based assignments, quality = 0.802, support = 1.16, residual support = 8.67: HN HIS 122 - QD1 ILE 119 6.65 +/- 0.22 4.130% * 97.8582% (0.87 1.31 7.54) = 88.131% kept HN PHE 59 - QD1 ILE 119 3.91 +/- 0.15 95.857% * 0.5676% (0.33 0.02 17.04) = 11.864% kept HH2 TRP 87 - QD1 ILE 119 17.36 +/- 0.56 0.013% * 1.5742% (0.91 0.02 0.02) = 0.004% Distance limit 3.40 A violated in 4 structures by 0.49 A, kept. Peak 3327 (7.92, 1.02, 16.06 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 6.95, residual support = 250.6: HN ILE 119 - QD1 ILE 119 3.50 +/- 0.26 99.971% * 99.2794% (0.95 6.95 250.57) = 100.000% kept HN CYS 21 - QD1 ILE 119 15.59 +/- 0.69 0.015% * 0.2435% (0.81 0.02 0.02) = 0.000% HN ILE 89 - QD1 ILE 119 18.34 +/- 0.40 0.005% * 0.2435% (0.81 0.02 0.02) = 0.000% HN SER 37 - QD1 ILE 119 19.23 +/- 0.71 0.004% * 0.1886% (0.62 0.02 0.02) = 0.000% HN LYS+ 33 - QD1 ILE 119 18.89 +/- 0.70 0.005% * 0.0450% (0.15 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.10 A, kept. Peak 3328 (0.88, 3.95, 55.35 ppm): 7 chemical-shift based assignments, quality = 0.448, support = 5.28, residual support = 26.9: T QD1 LEU 123 - HA ALA 120 2.30 +/- 0.62 99.661% * 99.1996% (0.45 10.00 5.28 26.93) = 99.999% kept HB3 LEU 63 - HA ALA 120 9.10 +/- 1.04 0.127% * 0.2169% (0.98 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - HA ALA 120 8.06 +/- 0.97 0.174% * 0.1520% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HA ALA 120 10.49 +/- 0.39 0.029% * 0.0388% (0.18 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HA ALA 120 14.81 +/- 0.70 0.004% * 0.1772% (0.80 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HA ALA 120 15.07 +/- 0.85 0.004% * 0.0992% (0.45 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HA ALA 120 15.97 +/- 0.18 0.002% * 0.1164% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 3329 (7.45, 3.95, 55.35 ppm): 4 chemical-shift based assignments, quality = 0.671, support = 4.03, residual support = 23.7: HN LEU 123 - HA ALA 120 3.02 +/- 0.19 41.572% * 83.2809% (0.80 4.15 26.93) = 79.231% kept O HN ALA 120 - HA ALA 120 2.85 +/- 0.02 57.687% * 15.7260% (0.18 3.58 11.43) = 20.761% kept HN ALA 124 - HA ALA 120 5.91 +/- 0.30 0.741% * 0.4916% (0.98 0.02 0.02) = 0.008% HE21 GLN 17 - HA ALA 120 20.32 +/- 1.37 0.000% * 0.5015% (1.00 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 3331 (7.49, 3.94, 58.66 ppm): 4 chemical-shift based assignments, quality = 0.448, support = 6.38, residual support = 321.7: O HN LYS+ 121 - HA LYS+ 121 2.76 +/- 0.02 99.995% * 99.2829% (0.45 6.38 321.68) = 100.000% kept HN LYS+ 121 - HA LYS+ 65 14.75 +/- 0.67 0.004% * 0.0195% (0.03 0.02 0.02) = 0.000% HZ2 TRP 49 - HA LYS+ 121 27.54 +/- 1.76 0.000% * 0.6564% (0.95 0.02 0.02) = 0.000% HZ2 TRP 49 - HA LYS+ 65 26.25 +/- 1.76 0.000% * 0.0412% (0.06 0.02 0.02) = 0.000% Distance limit 3.04 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 = 3.01, residual support = 9.7: HA THR 118 - HB2 LYS+ 121 1.81 +/- 0.11 99.665% * 97.3897% (0.87 3.01 9.70) = 99.998% kept HA ILE 119 - HB2 LYS+ 121 4.72 +/- 0.08 0.335% * 0.7204% (0.97 0.02 0.37) = 0.002% HA2 GLY 109 - HB2 LYS+ 121 15.79 +/- 0.21 0.000% * 0.4226% (0.57 0.02 0.02) = 0.000% HA ALA 84 - HB2 LYS+ 121 21.49 +/- 0.72 0.000% * 0.5705% (0.76 0.02 0.02) = 0.000% HA VAL 75 - HB2 LYS+ 121 20.25 +/- 0.56 0.000% * 0.2076% (0.28 0.02 0.02) = 0.000% HB2 TRP 49 - HB2 LYS+ 121 26.40 +/- 0.62 0.000% * 0.6891% (0.92 0.02 0.02) = 0.000% Distance limit 3.67 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 = 0.722, support = 2.26, residual support = 9.67: T HA THR 118 - HB3 LYS+ 121 3.04 +/- 0.33 97.955% * 86.5337% (0.72 10.00 2.26 9.70) = 99.683% kept HA ILE 119 - HB3 LYS+ 121 6.06 +/- 0.29 2.038% * 13.2138% (0.81 1.00 2.75 0.37) = 0.317% HA2 GLY 109 - HB3 LYS+ 121 16.60 +/- 0.25 0.004% * 0.0565% (0.47 1.00 0.02 0.02) = 0.000% HA ALA 84 - HB3 LYS+ 121 21.81 +/- 1.06 0.001% * 0.0762% (0.64 1.00 0.02 0.02) = 0.000% HA VAL 75 - HB3 LYS+ 121 20.80 +/- 1.08 0.001% * 0.0277% (0.23 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - HB3 LYS+ 121 27.41 +/- 0.72 0.000% * 0.0921% (0.77 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 3334 (7.51, 1.52, 32.89 ppm): 2 chemical-shift based assignments, quality = 0.749, support = 6.44, residual support = 321.7: O HN LYS+ 121 - HB3 LYS+ 121 3.16 +/- 0.19 100.000% * 99.8702% (0.75 6.44 321.68) = 100.000% kept HZ2 TRP 49 - HB3 LYS+ 121 25.42 +/- 1.58 0.000% * 0.1298% (0.31 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.09 A, kept. Peak 3335 (7.23, 1.52, 32.89 ppm): 3 chemical-shift based assignments, quality = 0.749, support = 6.43, residual support = 55.0: HN HIS 122 - HB3 LYS+ 121 3.62 +/- 0.50 99.942% * 99.5557% (0.75 6.43 55.00) = 100.000% kept HN PHE 59 - HB3 LYS+ 121 13.37 +/- 0.33 0.049% * 0.1178% (0.28 0.02 0.02) = 0.000% HH2 TRP 87 - HB3 LYS+ 121 17.56 +/- 1.29 0.009% * 0.3266% (0.79 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.21 A, kept. Peak 3336 (7.21, 1.66, 32.89 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 7.63, residual support = 55.0: HN HIS 122 - HB2 LYS+ 121 3.07 +/- 0.15 99.495% * 99.2599% (0.41 7.63 55.00) = 99.999% kept QD PHE 59 - HB2 LYS+ 121 7.46 +/- 0.23 0.501% * 0.2160% (0.34 0.02 0.02) = 0.001% HH2 TRP 87 - HB2 LYS+ 121 17.80 +/- 0.79 0.003% * 0.3082% (0.49 0.02 0.02) = 0.000% HD1 TRP 27 - HB2 LYS+ 121 22.56 +/- 0.57 0.001% * 0.2160% (0.34 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 3337 (7.50, 1.66, 32.89 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 6.9, residual support = 321.7: O HN LYS+ 121 - HB2 LYS+ 121 2.06 +/- 0.04 100.000% * 99.7282% (0.92 6.90 321.68) = 100.000% kept HZ2 TRP 49 - HB2 LYS+ 121 24.65 +/- 1.77 0.000% * 0.2718% (0.87 0.02 0.02) = 0.000% Distance limit 3.16 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 = 0.217, support = 1.87, residual support = 4.58: QD1 LEU 40 - HB2 HIS 122 3.19 +/- 0.74 84.252% * 60.4388% (0.20 2.00 5.04) = 90.736% kept QD2 LEU 67 - HB2 HIS 122 6.32 +/- 2.74 14.320% * 36.1511% (0.41 0.58 0.02) = 9.225% kept QG2 ILE 119 - HB2 HIS 122 6.52 +/- 0.38 1.281% * 1.6068% (0.53 0.02 7.54) = 0.037% QD2 LEU 71 - HB2 HIS 122 9.96 +/- 0.66 0.105% * 0.7615% (0.25 0.02 0.02) = 0.001% QD1 ILE 103 - HB2 HIS 122 11.51 +/- 0.39 0.042% * 1.0418% (0.34 0.02 0.02) = 0.001% Distance limit 3.41 A violated in 0 structures by 0.05 A, kept. Peak 3341 (0.61, 3.45, 31.73 ppm): 7 chemical-shift based assignments, quality = 0.624, support = 0.0197, residual support = 0.0197: QD1 LEU 104 - HB2 HIS 122 5.05 +/- 0.55 65.266% * 20.0916% (0.69 0.02 0.02) = 88.651% kept QD1 LEU 63 - HB2 HIS 122 5.83 +/- 0.64 32.921% * 4.5130% (0.15 0.02 0.02) = 10.044% kept QD2 LEU 115 - HB2 HIS 122 10.21 +/- 0.78 1.180% * 12.0248% (0.41 0.02 0.02) = 0.959% QD1 LEU 73 - HB2 HIS 122 11.74 +/- 0.67 0.490% * 4.5130% (0.15 0.02 0.02) = 0.150% QG1 VAL 83 - HB2 HIS 122 16.96 +/- 0.50 0.051% * 29.1845% (1.00 0.02 0.02) = 0.101% QG2 ILE 89 - HB2 HIS 122 16.54 +/- 0.41 0.058% * 16.5597% (0.57 0.02 0.02) = 0.065% QD2 LEU 80 - HB2 HIS 122 18.25 +/- 0.76 0.034% * 13.1134% (0.45 0.02 0.02) = 0.030% Distance limit 3.96 A violated in 14 structures by 0.75 A, eliminated. Peak unassigned. Peak 3342 (6.83, 3.45, 31.73 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.92, residual support = 74.1: O HD2 HIS 122 - HB2 HIS 122 3.76 +/- 0.40 99.869% * 99.0990% (1.00 3.92 74.11) = 100.000% kept HE22 GLN 116 - HB2 HIS 122 13.01 +/- 0.95 0.074% * 0.5039% (1.00 0.02 0.02) = 0.000% QD PHE 45 - HB2 HIS 122 13.70 +/- 0.54 0.050% * 0.1895% (0.38 0.02 0.02) = 0.000% HE22 GLN 17 - HB2 HIS 122 18.97 +/- 1.23 0.007% * 0.2076% (0.41 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 3343 (7.21, 3.45, 31.73 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 6.0, residual support = 74.1: O HN HIS 122 - HB2 HIS 122 3.48 +/- 0.26 99.454% * 99.0604% (0.41 6.00 74.11) = 99.998% kept QD PHE 59 - HB2 HIS 122 8.53 +/- 0.56 0.534% * 0.2742% (0.34 0.02 0.02) = 0.001% HH2 TRP 87 - HB2 HIS 122 16.64 +/- 0.49 0.009% * 0.3912% (0.49 0.02 0.02) = 0.000% HD1 TRP 27 - HB2 HIS 122 20.18 +/- 0.62 0.003% * 0.2742% (0.34 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 3344 (6.83, 2.76, 31.73 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.14, residual support = 74.1: O HD2 HIS 122 - HB3 HIS 122 3.03 +/- 0.38 99.954% * 99.1458% (1.00 4.14 74.11) = 100.000% kept HE22 GLN 116 - HB3 HIS 122 12.23 +/- 1.30 0.027% * 0.4777% (1.00 0.02 0.02) = 0.000% QD PHE 45 - HB3 HIS 122 13.35 +/- 0.77 0.016% * 0.1797% (0.38 0.02 0.02) = 0.000% HE22 GLN 17 - HB3 HIS 122 19.15 +/- 1.57 0.003% * 0.1968% (0.41 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.01 A, kept. Peak 3345 (7.23, 2.76, 31.73 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 6.19, residual support = 74.1: O HN HIS 122 - HB3 HIS 122 2.81 +/- 0.37 99.980% * 99.5382% (0.90 6.19 74.11) = 100.000% kept HN PHE 59 - HB3 HIS 122 12.19 +/- 0.83 0.017% * 0.1224% (0.34 0.02 0.02) = 0.000% HH2 TRP 87 - HB3 HIS 122 16.66 +/- 1.08 0.003% * 0.3394% (0.95 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.03 A, kept. Peak 3346 (0.94, 2.76, 31.73 ppm): 5 chemical-shift based assignments, quality = 0.203, support = 0.749, residual support = 5.08: T QD1 LEU 40 - HB3 HIS 122 3.78 +/- 0.60 72.368% * 78.1647% (0.20 10.00 0.75 5.04) = 98.170% kept QG2 ILE 119 - HB3 HIS 122 5.97 +/- 0.41 4.596% * 20.7804% (0.53 1.00 0.75 7.54) = 1.658% kept QD2 LEU 67 - HB3 HIS 122 6.64 +/- 3.13 22.775% * 0.4330% (0.41 1.00 0.02 0.02) = 0.171% QD1 ILE 103 - HB3 HIS 122 11.43 +/- 0.89 0.111% * 0.3593% (0.34 1.00 0.02 0.02) = 0.001% QD2 LEU 71 - HB3 HIS 122 10.47 +/- 0.70 0.149% * 0.2626% (0.25 1.00 0.02 0.02) = 0.001% Distance limit 3.48 A violated in 2 structures by 0.32 A, kept. Peak 3347 (3.95, 1.85, 26.16 ppm): 10 chemical-shift based assignments, quality = 0.681, support = 3.15, residual support = 26.9: HA ALA 120 - HG LEU 123 2.75 +/- 0.88 99.003% * 94.8956% (0.68 1.00 3.15 26.93) = 99.996% kept HA LYS+ 121 - HG LEU 123 6.84 +/- 0.50 0.806% * 0.4180% (0.47 1.00 0.02 2.58) = 0.004% HA LYS+ 65 - HG LEU 123 11.35 +/- 0.71 0.072% * 0.5083% (0.57 1.00 0.02 0.02) = 0.000% QB SER 117 - HG LEU 123 9.48 +/- 0.86 0.101% * 0.2076% (0.23 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG LEU 123 14.92 +/- 1.11 0.014% * 0.5457% (0.62 1.00 0.02 0.02) = 0.000% T HD2 PRO 52 - HG LEU 123 24.14 +/- 1.01 0.001% * 1.5173% (0.17 10.00 0.02 0.02) = 0.000% HB THR 94 - HG LEU 123 20.05 +/- 0.80 0.002% * 0.4650% (0.52 1.00 0.02 0.02) = 0.000% QB SER 48 - HG LEU 123 26.08 +/- 0.91 0.000% * 0.5278% (0.60 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HG LEU 123 25.68 +/- 0.83 0.000% * 0.3691% (0.42 1.00 0.02 0.02) = 0.000% QB SER 85 - HG LEU 123 28.10 +/- 0.75 0.000% * 0.5457% (0.62 1.00 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 3348 (7.48, 1.85, 26.16 ppm): 3 chemical-shift based assignments, quality = 0.361, support = 5.82, residual support = 195.3: HN LEU 123 - HG LEU 123 3.69 +/- 0.16 99.993% * 99.5544% (0.36 5.82 195.28) = 100.000% kept HE21 GLN 17 - HG LEU 123 18.69 +/- 1.38 0.007% * 0.1288% (0.14 0.02 0.02) = 0.000% HZ2 TRP 49 - HG LEU 123 28.76 +/- 1.98 0.000% * 0.3168% (0.33 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.09 A, kept. Peak 3349 (3.95, 1.63, 43.16 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 3.15, residual support = 26.9: HA ALA 120 - HB3 LEU 123 2.67 +/- 0.79 98.684% * 96.2094% (0.99 3.15 26.93) = 99.994% kept HA LYS+ 121 - HB3 LEU 123 5.87 +/- 0.81 1.196% * 0.4238% (0.69 0.02 2.58) = 0.005% QB SER 117 - HB3 LEU 123 9.26 +/- 0.79 0.089% * 0.2104% (0.34 0.02 0.02) = 0.000% HA LYS+ 65 - HB3 LEU 123 12.81 +/- 1.38 0.024% * 0.5153% (0.84 0.02 0.02) = 0.000% HA2 GLY 16 - HB3 LEU 123 16.14 +/- 1.75 0.006% * 0.5533% (0.90 0.02 0.02) = 0.000% HB THR 94 - HB3 LEU 123 20.60 +/- 1.06 0.001% * 0.4715% (0.76 0.02 0.02) = 0.000% QB SER 48 - HB3 LEU 123 27.05 +/- 1.12 0.000% * 0.5351% (0.87 0.02 0.02) = 0.000% QB SER 85 - HB3 LEU 123 28.52 +/- 0.88 0.000% * 0.5533% (0.90 0.02 0.02) = 0.000% HA2 GLY 51 - HB3 LEU 123 26.80 +/- 1.36 0.000% * 0.3742% (0.61 0.02 0.02) = 0.000% HD2 PRO 52 - HB3 LEU 123 25.13 +/- 1.20 0.000% * 0.1538% (0.25 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 3350 (7.46, 1.63, 43.16 ppm): 3 chemical-shift based assignments, quality = 0.892, support = 5.54, residual support = 156.5: O HN LEU 123 - HB3 LEU 123 2.81 +/- 0.76 62.489% * 68.8556% (0.98 5.82 195.28) = 78.736% kept HN ALA 124 - HB3 LEU 123 3.73 +/- 0.76 37.511% * 30.9784% (0.57 4.53 12.95) = 21.264% kept HE21 GLN 17 - HB3 LEU 123 20.04 +/- 1.91 0.000% * 0.1660% (0.69 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 3351 (3.95, 1.68, 43.16 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 3.14, residual support = 26.9: HA ALA 120 - HB2 LEU 123 2.65 +/- 0.82 98.539% * 88.7119% (0.99 1.00 3.15 26.93) = 99.939% kept T HA LYS+ 121 - HB2 LEU 123 5.74 +/- 1.03 1.213% * 3.9074% (0.69 10.00 0.02 2.58) = 0.054% T HA LYS+ 65 - HB2 LEU 123 12.92 +/- 1.72 0.124% * 4.7513% (0.84 10.00 0.02 0.02) = 0.007% QB SER 117 - HB2 LEU 123 9.21 +/- 0.77 0.098% * 0.1940% (0.34 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 LEU 123 16.25 +/- 2.11 0.024% * 0.5102% (0.90 1.00 0.02 0.02) = 0.000% HB THR 94 - HB2 LEU 123 20.65 +/- 0.83 0.001% * 0.4347% (0.76 1.00 0.02 0.02) = 0.000% QB SER 48 - HB2 LEU 123 27.15 +/- 1.17 0.000% * 0.4934% (0.87 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 LEU 123 26.89 +/- 0.93 0.000% * 0.3450% (0.61 1.00 0.02 0.02) = 0.000% QB SER 85 - HB2 LEU 123 28.54 +/- 0.80 0.000% * 0.5102% (0.90 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 LEU 123 25.21 +/- 1.09 0.000% * 0.1418% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.01 A, kept. Peak 3352 (7.46, 1.68, 43.16 ppm): 3 chemical-shift based assignments, quality = 0.94, support = 5.98, residual support = 177.6: O HN LEU 123 - HB2 LEU 123 2.81 +/- 0.48 78.919% * 71.1827% (0.98 6.16 195.28) = 90.291% kept HN ALA 124 - HB2 LEU 123 3.84 +/- 0.34 21.080% * 28.6553% (0.57 4.29 12.95) = 9.709% kept HE21 GLN 17 - HB2 LEU 123 20.18 +/- 2.23 0.001% * 0.1620% (0.69 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 3353 (3.97, 0.86, 26.01 ppm): 12 chemical-shift based assignments, quality = 0.566, support = 5.28, residual support = 26.9: T HA ALA 120 - QD1 LEU 123 2.30 +/- 0.62 98.318% * 98.4994% (0.57 10.00 5.28 26.93) = 99.999% kept HA LYS+ 121 - QD1 LEU 123 5.43 +/- 0.30 1.565% * 0.0344% (0.20 1.00 0.02 2.58) = 0.001% HA LYS+ 65 - QD1 LEU 123 9.12 +/- 0.89 0.093% * 0.1646% (0.95 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QD1 LEU 123 12.09 +/- 1.27 0.018% * 0.1560% (0.90 1.00 0.02 0.02) = 0.000% T HA SER 48 - QD1 LEU 123 21.90 +/- 0.81 0.000% * 0.5370% (0.31 10.00 0.02 0.02) = 0.000% HA GLN 32 - QD1 LEU 123 18.88 +/- 1.37 0.001% * 0.0985% (0.57 1.00 0.02 0.02) = 0.000% HB THR 94 - QD1 LEU 123 15.98 +/- 0.63 0.003% * 0.0434% (0.25 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QD1 LEU 123 19.45 +/- 0.71 0.001% * 0.1330% (0.76 1.00 0.02 0.02) = 0.000% QB SER 85 - QD1 LEU 123 22.79 +/- 0.81 0.000% * 0.1560% (0.90 1.00 0.02 0.02) = 0.000% QB SER 48 - QD1 LEU 123 21.10 +/- 0.78 0.000% * 0.0593% (0.34 1.00 0.02 0.02) = 0.000% HA ALA 88 - QD1 LEU 123 23.78 +/- 0.73 0.000% * 0.0915% (0.53 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD1 LEU 123 20.77 +/- 0.66 0.000% * 0.0268% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 3354 (7.46, 1.35, 61.60 ppm): 3 chemical-shift based assignments, quality = 0.581, support = 1.87, residual support = 9.4: O HN ALA 124 - QB ALA 124 2.35 +/- 0.32 98.588% * 28.1194% (0.57 1.84 9.27) = 96.486% kept HN LEU 123 - QB ALA 124 5.38 +/- 0.40 1.412% * 71.5102% (0.98 2.71 12.95) = 3.514% kept HE21 GLN 17 - QB ALA 124 18.57 +/- 1.69 0.001% * 0.3703% (0.69 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 3355 (7.45, 4.11, 54.16 ppm): 8 chemical-shift based assignments, quality = 0.976, support = 1.86, residual support = 9.35: O HN ALA 124 - HA ALA 124 2.67 +/- 0.27 98.170% * 45.0955% (0.98 1.84 9.27) = 97.910% kept HN LEU 123 - HA ALA 124 5.55 +/- 0.41 1.745% * 54.1467% (0.80 2.71 12.95) = 2.089% kept HN ALA 120 - HA ALA 124 9.59 +/- 0.87 0.077% * 0.0875% (0.18 0.02 0.02) = 0.000% HE21 GLN 17 - HA ALA 124 22.31 +/- 1.70 0.000% * 0.4994% (1.00 0.02 0.02) = 0.000% HN ALA 124 - HA ALA 34 16.32 +/- 1.01 0.002% * 0.0567% (0.11 0.02 0.02) = 0.000% HE21 GLN 17 - HA ALA 34 17.13 +/- 2.20 0.002% * 0.0578% (0.12 0.02 0.02) = 0.000% HN LEU 123 - HA ALA 34 16.16 +/- 0.67 0.002% * 0.0463% (0.09 0.02 0.02) = 0.000% HN ALA 120 - HA ALA 34 19.53 +/- 0.57 0.001% * 0.0101% (0.02 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 3356 (7.45, 4.38, 55.67 ppm): 4 chemical-shift based assignments, quality = 0.939, support = 4.58, residual support = 54.6: O HN ALA 124 - HA LEU 123 2.26 +/- 0.05 80.737% * 44.3661% (0.98 4.09 12.95) = 77.146% kept O HN LEU 123 - HA LEU 123 2.87 +/- 0.06 19.163% * 55.3736% (0.80 6.24 195.28) = 22.854% kept HN ALA 120 - HA LEU 123 6.93 +/- 0.24 0.100% * 0.0388% (0.18 0.02 26.93) = 0.000% HE21 GLN 17 - HA LEU 123 18.89 +/- 1.52 0.000% * 0.2215% (1.00 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 3357 (9.01, 4.38, 55.67 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 0.02, residual support = 0.02: HN VAL 41 - HA LEU 123 12.24 +/- 0.82 100.000% *100.0000% (0.57 0.02 0.02) = 100.000% kept Distance limit 3.18 A violated in 20 structures by 9.06 A, eliminated. Peak unassigned. Peak 3358 (8.63, 4.60, 54.68 ppm): 5 chemical-shift based assignments, quality = 0.687, support = 5.99, residual support = 22.6: O HN ILE 103 - HA LYS+ 102 2.30 +/- 0.12 99.999% * 99.1202% (0.69 5.99 22.60) = 100.000% kept HN GLN 90 - HA LYS+ 102 21.68 +/- 0.58 0.000% * 0.4182% (0.87 0.02 0.02) = 0.000% HN SER 82 - HA LYS+ 102 22.47 +/- 0.68 0.000% * 0.3311% (0.69 0.02 0.02) = 0.000% HN GLY 109 - HA LYS+ 102 19.54 +/- 0.45 0.000% * 0.0652% (0.14 0.02 0.02) = 0.000% HN GLY 16 - HA LYS+ 102 21.77 +/- 1.70 0.000% * 0.0652% (0.14 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 0 structures by 0.00 A, kept. Peak 3359 (9.88, 4.95, 63.38 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 3.16, residual support = 14.2: O HN PHE 95 - HA THR 94 2.31 +/- 0.07 100.000% *100.0000% (0.73 3.16 14.21) = 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 = 5.93, residual support = 84.3: O HN LEU 80 - HB2 LEU 80 2.75 +/- 0.56 99.980% * 99.2650% (1.00 5.93 84.31) = 100.000% kept HN ALA 34 - HB2 LEU 80 16.16 +/- 0.28 0.004% * 0.3241% (0.97 0.02 0.02) = 0.000% HN GLN 32 - HB2 LEU 80 13.82 +/- 0.43 0.012% * 0.0934% (0.28 0.02 0.02) = 0.000% HN CYS 53 - HB2 LEU 80 15.85 +/- 1.43 0.004% * 0.3176% (0.95 0.02 0.02) = 0.000% Distance limit 3.49 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 = 6.32, residual support = 84.3: O HN LEU 80 - HB3 LEU 80 2.72 +/- 0.55 99.981% * 99.3106% (1.00 6.32 84.31) = 100.000% kept HN CYS 53 - HB3 LEU 80 15.95 +/- 0.69 0.004% * 0.2979% (0.95 0.02 0.02) = 0.000% HN ALA 34 - HB3 LEU 80 16.14 +/- 0.28 0.004% * 0.3039% (0.97 0.02 0.02) = 0.000% HN GLN 32 - HB3 LEU 80 13.81 +/- 0.31 0.011% * 0.0876% (0.28 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.07 A, kept. Peak 3362 (4.81, 1.34, 40.36 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 5.02, residual support = 84.3: O HA LEU 80 - HB3 LEU 80 2.78 +/- 0.14 98.532% * 98.7777% (0.98 5.02 84.31) = 99.995% kept HA THR 23 - HB3 LEU 80 6.26 +/- 0.60 1.063% * 0.3597% (0.90 0.02 4.05) = 0.004% HA ASP- 78 - HB3 LEU 80 7.63 +/- 0.26 0.258% * 0.2433% (0.61 0.02 0.27) = 0.001% HB THR 23 - HB3 LEU 80 8.47 +/- 0.52 0.146% * 0.3597% (0.90 0.02 4.05) = 0.001% HA ASP- 105 - HB3 LEU 80 20.67 +/- 0.73 0.001% * 0.2595% (0.65 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 3363 (1.34, 1.34, 40.36 ppm): 1 diagonal assignment: * HB3 LEU 80 - HB3 LEU 80 (1.00) kept Peak 3364 (0.58, 1.34, 40.36 ppm): 9 chemical-shift based assignments, quality = 0.523, support = 4.1, residual support = 84.3: O QD2 LEU 80 - HB3 LEU 80 2.43 +/- 0.33 72.822% * 63.6056% (0.57 1.00 4.00 84.31) = 89.960% kept O QD1 LEU 80 - HB3 LEU 80 3.00 +/- 0.38 27.130% * 19.0459% (0.14 1.00 5.01 84.31) = 10.036% kept T QD1 LEU 73 - HB3 LEU 80 8.52 +/- 0.40 0.035% * 5.1874% (0.92 10.00 0.02 0.02) = 0.003% T QD1 LEU 63 - HB3 LEU 80 14.17 +/- 0.42 0.002% * 5.1874% (0.92 10.00 0.02 0.02) = 0.000% T QD2 LEU 63 - HB3 LEU 80 16.30 +/- 0.41 0.001% * 4.4997% (0.80 10.00 0.02 0.02) = 0.000% QG2 VAL 41 - HB3 LEU 80 11.83 +/- 0.39 0.005% * 0.1401% (0.25 1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HB3 LEU 80 19.00 +/- 0.77 0.000% * 1.9168% (0.34 10.00 0.02 0.02) = 0.000% QD2 LEU 98 - HB3 LEU 80 11.89 +/- 0.63 0.005% * 0.0761% (0.14 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 LEU 80 18.27 +/- 0.75 0.000% * 0.3408% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 3365 (4.81, 1.44, 26.98 ppm): 20 chemical-shift based assignments, quality = 0.628, support = 4.83, residual support = 83.5: O HA LEU 80 - HG LEU 80 3.37 +/- 0.45 86.686% * 90.7568% (0.63 4.87 84.31) = 99.091% kept HA THR 23 - HG LEU 80 5.21 +/- 1.18 11.671% * 6.1461% (0.58 0.36 4.05) = 0.903% HB THR 23 - HG LEU 80 7.15 +/- 0.94 1.033% * 0.3408% (0.58 0.02 4.05) = 0.004% HA ASP- 78 - HG LEU 80 9.17 +/- 0.54 0.272% * 0.2305% (0.39 0.02 0.27) = 0.001% HA ASP- 105 - HG LEU 40 10.30 +/- 0.52 0.145% * 0.1850% (0.31 0.02 0.02) = 0.000% HA THR 23 - HG LEU 73 12.93 +/- 0.53 0.034% * 0.1353% (0.23 0.02 0.02) = 0.000% HB THR 23 - HG LEU 73 13.21 +/- 0.62 0.031% * 0.1353% (0.23 0.02 0.02) = 0.000% HA LEU 80 - HG LEU 73 13.51 +/- 0.41 0.027% * 0.1478% (0.25 0.02 0.02) = 0.000% HB THR 23 - HG12 ILE 19 13.23 +/- 0.47 0.031% * 0.1160% (0.20 0.02 0.02) = 0.000% HA THR 23 - HG12 ILE 19 13.32 +/- 0.30 0.029% * 0.1160% (0.20 0.02 0.02) = 0.000% HA LEU 80 - HG12 ILE 19 15.61 +/- 0.42 0.011% * 0.1268% (0.22 0.02 0.02) = 0.000% HA ASP- 105 - HG LEU 73 15.61 +/- 0.65 0.011% * 0.0976% (0.17 0.02 0.02) = 0.000% HA ASP- 105 - HG LEU 80 20.83 +/- 1.09 0.002% * 0.2458% (0.42 0.02 0.02) = 0.000% HA LEU 80 - HG LEU 40 21.70 +/- 1.26 0.002% * 0.2803% (0.48 0.02 0.02) = 0.000% HA ASP- 78 - HG LEU 73 17.66 +/- 0.19 0.005% * 0.0915% (0.16 0.02 0.02) = 0.000% HA THR 23 - HG LEU 40 21.90 +/- 1.05 0.002% * 0.2565% (0.44 0.02 0.02) = 0.000% HB THR 23 - HG LEU 40 22.02 +/- 1.19 0.002% * 0.2565% (0.44 0.02 0.02) = 0.000% HA ASP- 78 - HG12 ILE 19 19.49 +/- 0.29 0.003% * 0.0784% (0.13 0.02 0.02) = 0.000% HA ASP- 105 - HG12 ILE 19 21.60 +/- 0.48 0.002% * 0.0837% (0.14 0.02 0.02) = 0.000% HA ASP- 78 - HG LEU 40 25.12 +/- 0.91 0.001% * 0.1734% (0.30 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 3367 (8.96, 1.44, 26.98 ppm): 16 chemical-shift based assignments, quality = 0.195, support = 5.54, residual support = 161.5: HN LEU 73 - HG LEU 73 2.85 +/- 0.24 73.149% * 52.2315% (0.20 5.67 166.89) = 93.683% kept HN ILE 19 - HG12 ILE 19 3.86 +/- 0.26 12.828% * 9.6428% (0.03 6.05 168.83) = 3.033% kept HN VAL 42 - HG LEU 40 5.40 +/- 1.01 3.105% * 28.1869% (0.37 1.62 0.87) = 2.146% kept HN VAL 42 - HG LEU 73 4.35 +/- 0.52 6.708% * 6.8832% (0.20 0.75 2.31) = 1.132% kept HN ILE 19 - HG LEU 73 5.09 +/- 0.46 3.771% * 0.0372% (0.04 0.02 5.43) = 0.003% HN LEU 73 - HG12 ILE 19 7.49 +/- 0.32 0.252% * 0.1578% (0.17 0.02 5.43) = 0.001% HN LEU 73 - HG LEU 40 9.45 +/- 0.82 0.061% * 0.3490% (0.37 0.02 0.02) = 0.001% HN LEU 73 - HG LEU 80 11.03 +/- 0.93 0.026% * 0.4638% (0.49 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 40 11.30 +/- 0.46 0.020% * 0.3814% (0.41 0.02 0.02) = 0.000% HN VAL 42 - HG12 ILE 19 10.22 +/- 0.62 0.042% * 0.1578% (0.17 0.02 0.02) = 0.000% HN VAL 42 - HG LEU 80 13.55 +/- 0.94 0.007% * 0.4638% (0.49 0.02 0.02) = 0.000% HN ILE 19 - HG LEU 80 12.18 +/- 0.84 0.014% * 0.0936% (0.10 0.02 0.02) = 0.000% HN ILE 19 - HG LEU 40 12.33 +/- 0.97 0.012% * 0.0705% (0.08 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 73 15.29 +/- 0.66 0.003% * 0.2012% (0.21 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 80 19.75 +/- 1.07 0.001% * 0.5069% (0.54 0.02 0.02) = 0.000% HN LYS+ 106 - HG12 ILE 19 21.18 +/- 0.40 0.000% * 0.1725% (0.18 0.02 0.02) = 0.000% Distance limit 3.52 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 = 5.9, residual support = 174.5: O T HA LYS+ 99 - HB3 LYS+ 99 2.75 +/- 0.25 95.488% * 97.7927% (0.76 10.00 5.90 174.51) = 99.996% kept HA LEU 40 - HB3 LYS+ 99 4.72 +/- 0.61 4.424% * 0.0828% (0.65 1.00 0.02 13.15) = 0.004% HA ASN 35 - HB3 LYS+ 99 9.69 +/- 0.54 0.059% * 0.1148% (0.90 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB3 LYS+ 99 10.97 +/- 0.77 0.025% * 0.1254% (0.98 1.00 0.02 0.02) = 0.000% T HA ILE 56 - HB3 LYS+ 99 20.64 +/- 1.24 0.001% * 1.1812% (0.92 10.00 0.02 0.02) = 0.000% T HA ASP- 113 - HB3 LYS+ 99 20.65 +/- 0.62 0.001% * 0.5261% (0.41 10.00 0.02 0.02) = 0.000% HA GLU- 15 - HB3 LYS+ 99 18.45 +/- 1.87 0.001% * 0.0574% (0.45 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB3 LYS+ 99 20.97 +/- 1.07 0.001% * 0.0623% (0.49 1.00 0.02 0.02) = 0.000% HA SER 13 - HB3 LYS+ 99 24.07 +/- 1.87 0.000% * 0.0574% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.38 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 = 3.76, residual support = 174.5: O HN LYS+ 99 - HB3 LYS+ 99 2.95 +/- 0.18 96.016% * 97.2936% (0.31 3.76 174.51) = 99.982% kept HE1 HIS 122 - HB3 LYS+ 99 10.63 +/- 2.97 3.943% * 0.4181% (0.25 0.02 0.02) = 0.018% HN ASN 35 - HB3 LYS+ 99 11.14 +/- 0.59 0.040% * 1.4004% (0.84 0.02 0.02) = 0.001% HN GLU- 14 - HB3 LYS+ 99 22.51 +/- 2.07 0.001% * 0.2587% (0.15 0.02 0.02) = 0.000% HN ALA 12 - HB3 LYS+ 99 26.94 +/- 2.50 0.000% * 0.6292% (0.38 0.02 0.02) = 0.000% Distance limit 3.87 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 = 1.73, residual support = 18.7: T QD1 LEU 104 - HB3 LYS+ 99 2.25 +/- 0.26 99.997% * 97.3667% (0.41 10.00 1.73 18.75) = 100.000% kept T QG2 ILE 89 - HB3 LYS+ 99 17.26 +/- 0.45 0.001% * 2.2815% (0.84 10.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB3 LYS+ 99 16.16 +/- 0.54 0.001% * 0.2369% (0.87 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 LYS+ 99 15.19 +/- 0.95 0.001% * 0.0541% (0.20 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LYS+ 99 18.15 +/- 0.72 0.000% * 0.0608% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.37 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 = 1.98, residual support = 13.1: T QD2 LEU 40 - HB3 LYS+ 99 2.78 +/- 0.74 98.992% * 99.6031% (0.76 10.00 1.98 13.15) = 99.999% kept QG2 ILE 103 - HB3 LYS+ 99 7.10 +/- 0.19 0.848% * 0.0799% (0.61 1.00 0.02 0.02) = 0.001% QD1 LEU 67 - HB3 LYS+ 99 10.06 +/- 2.56 0.144% * 0.0956% (0.73 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - HB3 LYS+ 99 13.64 +/- 0.77 0.012% * 0.0328% (0.25 1.00 0.02 0.02) = 0.000% HB VAL 75 - HB3 LYS+ 99 18.17 +/- 0.88 0.002% * 0.1246% (0.95 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB3 LYS+ 99 20.61 +/- 1.11 0.001% * 0.0641% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.67 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 = 5.56, residual support = 174.5: O HG2 LYS+ 99 - HB3 LYS+ 99 2.66 +/- 0.21 99.909% * 98.0833% (0.97 5.56 174.51) = 100.000% kept HG2 LYS+ 38 - HB3 LYS+ 99 11.06 +/- 0.55 0.022% * 0.3645% (1.00 0.02 0.02) = 0.000% QB ALA 124 - HB3 LYS+ 99 10.02 +/- 0.89 0.050% * 0.0723% (0.20 0.02 0.02) = 0.000% HB2 LEU 31 - HB3 LYS+ 99 13.61 +/- 0.76 0.007% * 0.2509% (0.69 0.02 0.02) = 0.000% HB2 LEU 63 - HB3 LYS+ 99 14.08 +/- 1.00 0.006% * 0.1502% (0.41 0.02 0.02) = 0.000% HB3 ASP- 44 - HB3 LYS+ 99 15.82 +/- 0.83 0.003% * 0.1127% (0.31 0.02 0.02) = 0.000% QB ALA 88 - HB3 LYS+ 99 19.41 +/- 0.46 0.001% * 0.3169% (0.87 0.02 0.02) = 0.000% QG2 THR 77 - HB3 LYS+ 99 18.47 +/- 0.59 0.001% * 0.1778% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB3 LYS+ 99 21.12 +/- 0.62 0.000% * 0.2792% (0.76 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 LYS+ 99 21.89 +/- 0.71 0.000% * 0.1922% (0.53 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 3378 (1.77, 4.38, 58.15 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 7.0, residual support = 174.5: O T HB2 LYS+ 99 - HA LYS+ 99 2.79 +/- 0.26 99.970% * 99.7492% (0.99 10.00 7.00 174.51) = 100.000% kept HB VAL 43 - HA LYS+ 99 11.13 +/- 0.33 0.028% * 0.0952% (0.95 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HA LYS+ 99 19.09 +/- 1.02 0.001% * 0.0570% (0.57 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - HA LYS+ 99 24.80 +/- 0.55 0.000% * 0.0986% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.02 A, kept. Peak 3379 (1.72, 1.24, 26.01 ppm): 18 chemical-shift based assignments, quality = 0.433, support = 5.22, residual support = 187.0: O T QD LYS+ 99 - HG3 LYS+ 99 2.41 +/- 0.17 51.817% * 35.5700% (0.34 10.00 5.27 174.51) = 54.540% kept O T HB ILE 89 - HG12 ILE 89 2.65 +/- 0.17 29.863% * 35.3238% (0.34 10.00 5.20 214.40) = 31.214% kept O HB3 LYS+ 99 - HG3 LYS+ 99 2.92 +/- 0.22 18.270% * 26.3491% (0.99 1.00 5.10 174.51) = 14.245% kept T QD LYS+ 106 - HG12 ILE 89 10.52 +/- 1.38 0.010% * 0.1305% (0.13 10.00 0.02 0.02) = 0.000% T QD LYS+ 99 - HG3 LYS+ 38 9.39 +/- 1.11 0.023% * 0.0371% (0.04 10.00 0.02 0.02) = 0.000% T QD LYS+ 106 - HG3 LYS+ 99 12.71 +/- 0.59 0.002% * 0.3219% (0.31 10.00 0.02 0.02) = 0.000% T QG1 ILE 56 - HG3 LYS+ 99 18.13 +/- 0.77 0.000% * 0.9864% (0.95 10.00 0.02 0.02) = 0.000% QG1 ILE 56 - HG12 ILE 89 12.73 +/- 0.94 0.003% * 0.0400% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG3 LYS+ 38 10.97 +/- 0.82 0.007% * 0.0108% (0.10 1.00 0.02 0.02) = 0.000% T HB ILE 89 - HG3 LYS+ 99 23.05 +/- 0.66 0.000% * 0.8710% (0.84 10.00 0.02 0.02) = 0.000% T QD LYS+ 99 - HG12 ILE 89 19.76 +/- 0.78 0.000% * 0.1443% (0.14 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG12 ILE 89 13.02 +/- 0.70 0.002% * 0.0074% (0.07 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG3 LYS+ 99 15.67 +/- 0.94 0.001% * 0.0183% (0.18 1.00 0.02 0.02) = 0.000% T QD LYS+ 106 - HG3 LYS+ 38 19.13 +/- 1.38 0.000% * 0.0336% (0.03 10.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG12 ILE 89 19.91 +/- 0.75 0.000% * 0.0419% (0.40 1.00 0.02 0.02) = 0.000% T QG1 ILE 56 - HG3 LYS+ 38 24.18 +/- 0.73 0.000% * 0.1029% (0.10 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG3 LYS+ 38 17.85 +/- 0.66 0.000% * 0.0019% (0.02 1.00 0.02 0.02) = 0.000% HB ILE 89 - HG3 LYS+ 38 27.12 +/- 0.60 0.000% * 0.0091% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 2.74 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 = 174.5: O T HB2 LYS+ 99 - HG3 LYS+ 99 2.50 +/- 0.21 99.882% * 97.9462% (0.99 10.00 6.44 174.51) = 100.000% kept T HB VAL 43 - HG12 ILE 89 9.02 +/- 0.68 0.062% * 0.3791% (0.38 10.00 0.02 0.02) = 0.000% T HB VAL 43 - HG3 LYS+ 99 13.62 +/- 0.66 0.005% * 0.9348% (0.95 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 99 - HG3 LYS+ 38 10.97 +/- 0.67 0.017% * 0.1022% (0.10 10.00 0.02 0.02) = 0.000% QD LYS+ 81 - HG12 ILE 89 10.32 +/- 0.97 0.031% * 0.0393% (0.40 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 99 - HG12 ILE 89 20.02 +/- 0.58 0.000% * 0.3972% (0.40 10.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 99 20.18 +/- 1.22 0.000% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 43 - HG3 LYS+ 38 18.07 +/- 0.65 0.001% * 0.0098% (0.10 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - HG3 LYS+ 99 27.15 +/- 0.80 0.000% * 0.0969% (0.98 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG12 ILE 89 23.40 +/- 0.78 0.000% * 0.0227% (0.23 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 38 21.67 +/- 1.79 0.000% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - HG3 LYS+ 38 29.07 +/- 0.67 0.000% * 0.0101% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 2.74 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 = 5.54, residual support = 123.6: * O HA GLN 116 - HG3 GLN 116 3.48 +/- 0.27 99.987% * 98.2896% (1.00 5.54 123.60) = 100.000% kept HA VAL 70 - HG3 GLN 116 19.71 +/- 0.73 0.003% * 0.3548% (1.00 0.02 0.02) = 0.000% HA VAL 18 - HG3 GLN 116 19.13 +/- 0.68 0.004% * 0.2437% (0.69 0.02 0.02) = 0.000% HA1 GLY 16 - HG3 GLN 116 20.21 +/- 1.00 0.003% * 0.0702% (0.20 0.02 0.02) = 0.000% HA SER 48 - HG3 GLN 116 22.91 +/- 1.22 0.001% * 0.0885% (0.25 0.02 0.02) = 0.000% HA LYS+ 33 - HG3 GLN 116 29.59 +/- 0.65 0.000% * 0.3077% (0.87 0.02 0.02) = 0.000% HB2 SER 37 - HG3 GLN 116 28.06 +/- 0.49 0.000% * 0.1727% (0.49 0.02 0.02) = 0.000% HA GLU- 29 - HG3 GLN 116 31.27 +/- 0.70 0.000% * 0.2576% (0.73 0.02 0.02) = 0.000% HB2 SER 82 - HG3 GLN 116 31.10 +/- 0.78 0.000% * 0.2152% (0.61 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 1 structures by 0.03 A, kept. Peak 3382 (2.37, 2.50, 34.75 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 6.07, residual support = 123.6: O HB2 GLN 116 - HG3 GLN 116 2.32 +/- 0.05 99.914% * 98.9401% (0.98 6.07 123.60) = 100.000% kept HB2 PRO 58 - HG3 GLN 116 7.80 +/- 0.71 0.084% * 0.1490% (0.45 0.02 0.02) = 0.000% HB3 PHE 97 - HG3 GLN 116 15.65 +/- 0.41 0.001% * 0.2980% (0.90 0.02 0.02) = 0.000% HB2 GLU- 100 - HG3 GLN 116 26.22 +/- 0.61 0.000% * 0.3323% (1.00 0.02 0.02) = 0.000% QG GLU- 79 - HG3 GLN 116 25.95 +/- 0.78 0.000% * 0.1881% (0.57 0.02 0.02) = 0.000% QG GLN 32 - HG3 GLN 116 28.22 +/- 0.69 0.000% * 0.0924% (0.28 0.02 0.02) = 0.000% Distance limit 2.44 A violated in 0 structures by 0.00 A, kept. Peak 3383 (0.60, 2.50, 34.75 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 7.14, residual support = 104.1: QD2 LEU 115 - HG3 GLN 116 3.43 +/- 0.42 99.363% * 98.8248% (0.97 7.14 104.14) = 99.999% kept QD1 LEU 63 - HG3 GLN 116 9.41 +/- 0.52 0.274% * 0.1971% (0.69 0.02 0.02) = 0.001% QD2 LEU 63 - HG3 GLN 116 9.13 +/- 0.76 0.342% * 0.0443% (0.15 0.02 0.02) = 0.000% QD1 LEU 104 - HG3 GLN 116 15.27 +/- 0.43 0.015% * 0.2813% (0.98 0.02 0.02) = 0.000% QD1 LEU 73 - HG3 GLN 116 19.58 +/- 0.69 0.004% * 0.1971% (0.69 0.02 0.02) = 0.000% QD2 LEU 80 - HG3 GLN 116 23.21 +/- 0.67 0.001% * 0.2813% (0.98 0.02 0.02) = 0.000% QG1 VAL 83 - HG3 GLN 116 22.28 +/- 0.52 0.002% * 0.1741% (0.61 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.06 A, kept. Peak 3384 (2.55, 2.50, 34.75 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 6.48, residual support = 123.6: O HG2 GLN 116 - HG3 GLN 116 1.75 +/- 0.00 99.999% * 99.0880% (0.98 1.00 6.48 123.60) = 100.000% kept HB3 PHE 95 - HG3 GLN 116 12.78 +/- 0.52 0.001% * 0.2950% (0.95 1.00 0.02 0.02) = 0.000% T HG2 GLU- 25 - HG3 GLN 116 34.78 +/- 0.73 0.000% * 0.6171% (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 = 4.11, residual support = 123.6: O HE21 GLN 116 - HG3 GLN 116 3.43 +/- 0.28 99.026% * 98.4699% (0.69 4.11 123.60) = 99.997% kept HN ALA 120 - HG3 GLN 116 7.75 +/- 0.39 0.844% * 0.2154% (0.31 0.02 0.02) = 0.002% HN ALA 57 - HG3 GLN 116 10.82 +/- 0.78 0.130% * 0.5334% (0.76 0.02 0.02) = 0.001% HE21 GLN 90 - HG3 GLN 116 27.10 +/- 2.17 0.001% * 0.6736% (0.97 0.02 0.02) = 0.000% HD21 ASN 35 - HG3 GLN 116 29.95 +/- 0.78 0.000% * 0.1077% (0.15 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 3387 (8.19, 2.50, 34.75 ppm): 5 chemical-shift based assignments, quality = 0.687, support = 7.69, residual support = 123.6: HN GLN 116 - HG3 GLN 116 3.68 +/- 0.25 94.281% * 99.0027% (0.69 7.69 123.60) = 99.988% kept HN THR 118 - HG3 GLN 116 7.05 +/- 0.36 2.042% * 0.3462% (0.92 0.02 0.02) = 0.008% HN GLU- 114 - HG3 GLN 116 6.51 +/- 0.51 3.506% * 0.0935% (0.25 0.02 0.61) = 0.004% HN PHE 60 - HG3 GLN 116 10.68 +/- 0.71 0.170% * 0.3750% (1.00 0.02 0.02) = 0.001% HN GLU- 15 - HG3 GLN 116 25.49 +/- 1.08 0.001% * 0.1825% (0.49 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.09 A, kept. Peak 3388 (1.33, 1.24, 26.01 ppm): 39 chemical-shift based assignments, quality = 0.916, support = 6.61, residual support = 178.0: O T HG2 LYS+ 99 - HG3 LYS+ 99 1.75 +/- 0.00 49.692% * 88.2996% (1.00 10.00 6.62 174.51) = 90.832% kept O T HG2 LYS+ 38 - HG3 LYS+ 38 1.75 +/- 0.00 49.692% * 8.9120% (0.10 10.00 6.43 212.83) = 9.168% kept QB ALA 88 - HG12 ILE 89 4.46 +/- 0.51 0.224% * 0.0247% (0.28 1.00 0.02 6.46) = 0.000% T HG2 LYS+ 38 - HG3 LYS+ 99 9.39 +/- 0.54 0.002% * 0.8540% (0.97 10.00 0.02 0.02) = 0.000% QB ALA 84 - HG12 ILE 89 4.28 +/- 0.24 0.251% * 0.0063% (0.07 1.00 0.02 12.64) = 0.000% QG2 THR 77 - HG12 ILE 89 4.99 +/- 0.48 0.120% * 0.0111% (0.13 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 99 - HG3 LYS+ 38 8.68 +/- 0.69 0.004% * 0.0921% (0.10 10.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG12 ILE 89 9.11 +/- 1.55 0.005% * 0.0261% (0.29 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 99 9.45 +/- 1.15 0.003% * 0.0302% (0.34 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 99 8.77 +/- 0.44 0.003% * 0.0221% (0.25 1.00 0.02 15.71) = 0.000% T HG2 LYS+ 111 - HG12 ILE 89 15.73 +/- 1.20 0.000% * 0.3313% (0.37 10.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG3 LYS+ 99 13.98 +/- 0.81 0.000% * 0.0768% (0.87 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG12 ILE 89 11.58 +/- 0.59 0.001% * 0.0175% (0.20 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 LYS+ 99 14.84 +/- 0.94 0.000% * 0.0537% (0.61 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HG3 LYS+ 99 23.20 +/- 0.63 0.000% * 0.8169% (0.92 10.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG12 ILE 89 14.84 +/- 0.77 0.000% * 0.0311% (0.35 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG12 ILE 89 11.32 +/- 0.43 0.001% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 99 17.08 +/- 0.88 0.000% * 0.0431% (0.49 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG12 ILE 89 13.25 +/- 0.63 0.000% * 0.0089% (0.10 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG3 LYS+ 38 13.28 +/- 0.56 0.000% * 0.0080% (0.09 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG3 LYS+ 99 21.09 +/- 0.45 0.000% * 0.0608% (0.69 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG12 ILE 89 17.90 +/- 0.57 0.000% * 0.0218% (0.25 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HG3 LYS+ 99 19.81 +/- 0.64 0.000% * 0.0273% (0.31 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 LYS+ 99 23.03 +/- 0.59 0.000% * 0.0643% (0.73 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 38 13.78 +/- 0.87 0.000% * 0.0023% (0.03 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HG12 ILE 89 21.79 +/- 0.69 0.000% * 0.0358% (0.40 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 38 14.83 +/- 1.30 0.000% * 0.0031% (0.04 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG3 LYS+ 99 20.97 +/- 0.51 0.000% * 0.0155% (0.18 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HG12 ILE 89 25.43 +/- 0.83 0.000% * 0.0346% (0.39 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG3 LYS+ 99 21.85 +/- 0.66 0.000% * 0.0137% (0.15 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 LYS+ 38 20.75 +/- 0.89 0.000% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG12 ILE 89 23.85 +/- 0.77 0.000% * 0.0122% (0.14 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 38 22.09 +/- 0.48 0.000% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG3 LYS+ 38 24.64 +/- 0.90 0.000% * 0.0063% (0.07 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 LYS+ 38 24.86 +/- 0.58 0.000% * 0.0067% (0.08 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HG3 LYS+ 38 23.19 +/- 0.50 0.000% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG3 LYS+ 38 31.13 +/- 0.63 0.000% * 0.0085% (0.10 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG3 LYS+ 38 23.64 +/- 0.50 0.000% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG3 LYS+ 38 27.98 +/- 0.71 0.000% * 0.0014% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peaks: selected : 2700 with diagonal assignment : 465 without assignment possibility : 4 with one assignment possibility : 113 with multiple assignment possibilities : 2118 with given assignment possibilities : 0 with unique volume contribution : 1795 with multiple volume contributions : 436 eliminated by violation filter : 134 Peaks: selected : 2700 without assignment : 160 with assignment : 2540 with unique assignment : 2048 with multiple assignment : 492 with reference assignment : 1605 with identical reference assignment : 1282 with compatible reference assignment : 310 with incompatible reference assignment : 8 with additional reference assignment : 5 with additional assignment : 940 Atoms with eliminated volume contribution > 2.5: HA HIS 22 3.0 QB LYS+ 33 2.8 QD2 LEU 40 3.7 QD PHE 45 6.0 HD2 PRO 52 4.0 QD PHE 55 3.4 QG2 ILE 56 3.0 QD PHE 59 7.0 QD PHE 60 3.6 HN LYS+ 65 6.0 HZ PHE 72 2.7 HA LEU 73 3.0 QB ALA 84 2.9 HD1 TRP 87 2.5 QD1 ILE 89 4.2 QE PHE 95 3.8 HB3 MET 96 3.0 HA LYS+ 106 3.0 QG1 VAL 107 4.0 QG2 VAL 108 3.8 HA THR 118 5.0 QD1 ILE 119 3.1 Peak 2 (6.75, 6.75, 114.38 ppm): 1 diagonal assignment: * HZ2 TRP 27 - HZ2 TRP 27 (1.00) kept Peak 3 (7.49, 7.49, 115.54 ppm): 1 diagonal assignment: * HZ2 TRP 49 - HZ2 TRP 49 (1.00) kept Peak 4 (7.61, 7.61, 114.70 ppm): 2 diagonal assignments: * HZ2 TRP 87 - HZ2 TRP 87 (1.00) kept HN ILE 56 - HN ILE 56 (0.01) kept Peak 5 (7.18, 7.18, 125.21 ppm): 1 diagonal assignment: * HH2 TRP 49 - HH2 TRP 49 (1.00) kept Peak 6 (7.23, 7.23, 124.80 ppm): 1 diagonal assignment: * HH2 TRP 87 - HH2 TRP 87 (1.00) kept Peak 7 (7.71, 7.71, 120.66 ppm): 1 diagonal assignment: * HE3 TRP 87 - HE3 TRP 87 (1.00) kept Peak 8 (6.38, 6.38, 129.17 ppm): 1 diagonal assignment: * HZ PHE 45 - HZ PHE 45 (1.00) kept Peak 9 (6.69, 6.69, 132.41 ppm): 1 diagonal assignment: * QD PHE 72 - QD PHE 72 (1.00) kept Peak 10 (6.68, 6.68, 130.18 ppm): 1 diagonal assignment: * QE PHE 45 - QE PHE 45 (1.00) kept Peak 11 (6.71, 6.71, 127.90 ppm): 1 diagonal assignment: * HZ PHE 72 - HZ PHE 72 (1.00) kept Peak 12 (6.88, 6.88, 128.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 13 (7.26, 7.26, 128.86 ppm): 1 diagonal assignment: * QE PHE 59 - QE PHE 59 (1.00) kept Peak 14 (7.75, 7.75, 128.42 ppm): 1 diagonal assignment: * HD1 TRP 87 - HD1 TRP 87 (1.00) kept Peak 15 (7.19, 7.19, 127.61 ppm): 1 diagonal assignment: * HD1 TRP 27 - HD1 TRP 27 (1.00) kept Peak 16 (7.35, 7.35, 128.88 ppm): 1 diagonal assignment: * HD1 TRP 49 - HD1 TRP 49 (1.00) kept Peak 17 (7.63, 7.63, 131.92 ppm): 1 diagonal assignment: * QE PHE 60 - QE PHE 60 (1.00) kept Peak 18 (7.02, 7.02, 132.19 ppm): 1 diagonal assignment: * QD PHE 95 - QD PHE 95 (1.00) kept Peak 19 (6.86, 6.86, 131.77 ppm): 1 diagonal assignment: * QD PHE 45 - QD PHE 45 (1.00) kept Peak 20 (6.85, 6.85, 130.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 21 (6.99, 6.99, 130.46 ppm): 1 diagonal assignment: * QE PHE 72 - QE PHE 72 (1.00) kept Peak 22 (8.33, 8.33, 138.33 ppm): 1 diagonal assignment: * HE1 HIS 122 - HE1 HIS 122 (1.00) kept Peak 23 (8.58, 8.58, 136.90 ppm): 1 diagonal assignment: * HE1 HIS 22 - HE1 HIS 22 (1.00) kept Peak 24 (6.83, 6.83, 120.22 ppm): 1 diagonal assignment: * HD2 HIS 122 - HD2 HIS 122 (1.00) kept Peak 25 (7.11, 7.11, 121.95 ppm): 1 diagonal assignment: * HE3 TRP 49 - HE3 TRP 49 (1.00) kept Peak 26 (7.36, 7.36, 120.68 ppm): 1 diagonal assignment: * HD2 HIS 22 - HD2 HIS 22 (1.00) kept Peak 27 (7.12, 7.12, 119.95 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 28 (7.17, 7.17, 120.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 29 (7.31, 7.32, 120.14 ppm): 1 diagonal assignment: * HE3 TRP 27 - HE3 TRP 27 (0.76) kept Peak 30 (7.13, 7.13, 131.79 ppm): 1 diagonal assignment: * QD PHE 97 - QD PHE 97 (1.00) kept Peak 31 (7.32, 7.32, 132.31 ppm): 1 diagonal assignment: * QD PHE 55 - QD PHE 55 (1.00) kept Peak 32 (7.29, 7.29, 132.36 ppm): 1 diagonal assignment: * QD PHE 60 - QD PHE 60 (1.00) kept Peak 33 (7.33, 7.33, 130.29 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 34 (7.39, 7.39, 131.00 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 35 (7.38, 7.41, 131.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 36 (6.31, 6.31, 122.21 ppm): 1 diagonal assignment: * HH2 TRP 27 - HH2 TRP 27 (1.00) kept Peak 37 (3.92, 7.29, 132.36 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 3.93, residual support = 69.8: T HA PHE 60 - QD PHE 60 2.58 +/- 0.34 99.859% * 98.3426% (0.87 10.00 3.93 69.81) = 100.000% kept T QB SER 117 - QD PHE 60 12.50 +/- 0.70 0.011% * 1.0168% (0.90 10.00 0.02 0.02) = 0.000% T QB SER 48 - QD PHE 60 11.85 +/- 0.92 0.014% * 0.4255% (0.38 10.00 0.02 0.02) = 0.000% HB THR 94 - QD PHE 60 9.06 +/- 0.95 0.089% * 0.0552% (0.49 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD PHE 60 12.30 +/- 1.08 0.013% * 0.0733% (0.65 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - QD PHE 60 14.22 +/- 0.97 0.005% * 0.0642% (0.57 1.00 0.02 0.02) = 0.000% HA ALA 120 - QD PHE 60 13.00 +/- 0.81 0.009% * 0.0224% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 38 (7.19, 7.19, 131.79 ppm): 1 diagonal assignment: * QD PHE 59 - QD PHE 59 (1.00) kept Peak 40 (6.35, 6.35, 121.95 ppm): 1 diagonal assignment: * HZ3 TRP 27 - HZ3 TRP 27 (1.00) kept Peak 43 (7.13, 7.13, 121.44 ppm): 1 diagonal assignment: * HZ3 TRP 87 - HZ3 TRP 87 (1.00) kept Peak 44 (7.70, 7.13, 121.44 ppm): 6 chemical-shift based assignments, quality = 0.687, support = 1.0, residual support = 69.3: O HE3 TRP 87 - HZ3 TRP 87 2.49 +/- 0.00 99.752% * 92.9101% (0.69 1.00 69.26) = 99.996% kept HN TRP 87 - HZ3 TRP 87 6.80 +/- 0.10 0.244% * 1.6408% (0.61 0.02 69.26) = 0.004% HN ALA 91 - HZ3 TRP 87 14.40 +/- 0.91 0.003% * 0.8349% (0.31 0.02 0.02) = 0.000% HD21 ASN 69 - HZ3 TRP 87 20.92 +/- 1.41 0.000% * 1.5315% (0.57 0.02 0.02) = 0.000% HN GLN 17 - HZ3 TRP 87 22.08 +/- 1.20 0.000% * 2.0674% (0.76 0.02 0.02) = 0.000% HN ALA 61 - HZ3 TRP 87 20.41 +/- 0.69 0.000% * 1.0153% (0.38 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 45 (7.33, 7.33, 131.79 ppm): 1 diagonal assignment: * QE PHE 95 - QE PHE 95 (1.00) kept Peak 46 (4.73, 8.58, 136.90 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 0.02, residual support = 0.02: HA PRO 68 - HE1 HIS 22 20.57 +/- 2.24 100.000% *100.0000% (0.98 0.02 0.02) = 100.000% kept Distance limit 4.46 A violated in 20 structures by 16.12 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 = 5.18: QB ALA 20 - HE1 HIS 22 3.49 +/- 0.37 99.987% * 93.1385% (0.76 1.06 5.18) = 100.000% kept QG2 VAL 107 - HE1 HIS 22 19.02 +/- 0.91 0.004% * 2.1656% (0.95 0.02 0.02) = 0.000% HB3 LEU 31 - HE1 HIS 22 17.90 +/- 0.50 0.006% * 0.5708% (0.25 0.02 0.02) = 0.000% HG13 ILE 103 - HE1 HIS 22 23.94 +/- 0.68 0.001% * 1.2044% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 121 - HE1 HIS 22 28.70 +/- 1.27 0.000% * 2.2842% (1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HE1 HIS 22 23.09 +/- 0.94 0.001% * 0.6365% (0.28 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.03 A, kept. Peak 48 (8.78, 7.19, 127.61 ppm): 4 chemical-shift based assignments, quality = 0.328, support = 5.04, residual support = 44.0: HN ASN 28 - HD1 TRP 27 3.63 +/- 0.13 93.188% * 36.8814% (0.25 5.37 49.18) = 89.374% kept HN GLU- 25 - HD1 TRP 27 5.68 +/- 0.33 6.537% * 62.4931% (0.99 2.29 0.24) = 10.623% kept HN ASP- 44 - HD1 TRP 27 9.71 +/- 0.44 0.271% * 0.5404% (0.98 0.02 0.02) = 0.004% HN ALA 110 - HD1 TRP 27 19.31 +/- 0.42 0.004% * 0.0851% (0.15 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 49 (10.20, 7.19, 127.61 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 2.0, residual support = 96.7: O HE1 TRP 27 - HD1 TRP 27 2.64 +/- 0.00 100.000% *100.0000% (0.92 2.00 96.70) = 100.000% kept Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 50 (6.35, 7.32, 120.14 ppm): 2 chemical-shift based assignments, quality = 0.889, support = 1.49, residual support = 96.7: O HZ3 TRP 27 - HE3 TRP 27 2.49 +/- 0.00 99.998% * 99.7912% (0.89 1.49 96.70) = 100.000% kept HZ3 TRP 27 - HN LEU 67 14.65 +/- 0.35 0.002% * 0.2088% (0.14 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 51 (4.49, 7.32, 120.14 ppm): 10 chemical-shift based assignments, quality = 0.957, support = 3.67, residual support = 96.7: HA TRP 27 - HE3 TRP 27 2.41 +/- 0.18 99.994% * 98.3495% (0.96 3.67 96.70) = 100.000% kept HA ALA 91 - HE3 TRP 27 16.24 +/- 1.33 0.001% * 0.5500% (0.98 0.02 0.02) = 0.000% HA VAL 107 - HE3 TRP 27 17.56 +/- 0.29 0.001% * 0.5123% (0.91 0.02 0.02) = 0.000% HA VAL 107 - HN LEU 67 16.12 +/- 0.65 0.001% * 0.0797% (0.14 0.02 0.02) = 0.000% HA TRP 27 - HN LEU 67 18.05 +/- 0.33 0.001% * 0.0833% (0.15 0.02 0.02) = 0.000% HA ALA 110 - HE3 TRP 27 18.42 +/- 0.33 0.001% * 0.0856% (0.15 0.02 0.02) = 0.000% HA PRO 52 - HE3 TRP 27 21.70 +/- 0.49 0.000% * 0.2083% (0.37 0.02 0.02) = 0.000% HA ALA 110 - HN LEU 67 17.01 +/- 0.86 0.001% * 0.0133% (0.02 0.02 0.02) = 0.000% HA ALA 91 - HN LEU 67 24.10 +/- 0.93 0.000% * 0.0856% (0.15 0.02 0.02) = 0.000% HA PRO 52 - HN LEU 67 21.15 +/- 0.76 0.000% * 0.0324% (0.06 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 52 (3.02, 7.32, 120.14 ppm): 10 chemical-shift based assignments, quality = 0.174, support = 4.3, residual support = 96.7: O HB3 TRP 27 - HE3 TRP 27 2.98 +/- 0.08 99.902% * 91.6476% (0.17 4.30 96.70) = 99.999% kept QE LYS+ 99 - HN LEU 67 10.62 +/- 0.78 0.057% * 0.3164% (0.13 0.02 0.02) = 0.000% QE LYS+ 99 - HE3 TRP 27 15.29 +/- 0.56 0.006% * 2.0331% (0.83 0.02 0.02) = 0.000% QE LYS+ 102 - HE3 TRP 27 16.98 +/- 0.87 0.003% * 2.3491% (0.96 0.02 0.02) = 0.000% QE LYS+ 38 - HE3 TRP 27 17.42 +/- 0.48 0.003% * 2.4126% (0.98 0.02 0.02) = 0.000% HB2 PHE 97 - HE3 TRP 27 14.45 +/- 0.33 0.008% * 0.3756% (0.15 0.02 0.02) = 0.000% HB2 PHE 97 - HN LEU 67 12.74 +/- 0.58 0.017% * 0.0584% (0.02 0.02 0.02) = 0.000% QE LYS+ 38 - HN LEU 67 18.05 +/- 0.82 0.002% * 0.3754% (0.15 0.02 0.02) = 0.000% QE LYS+ 102 - HN LEU 67 20.04 +/- 0.76 0.001% * 0.3655% (0.15 0.02 0.02) = 0.000% HB3 TRP 27 - HN LEU 67 19.02 +/- 0.38 0.002% * 0.0663% (0.03 0.02 0.02) = 0.000% Distance limit 4.07 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 = 0.551, support = 1.56, residual support = 10.7: HG LEU 31 - HE3 TRP 27 4.08 +/- 0.47 56.024% * 13.9651% (0.41 0.89 14.52) = 37.916% kept QG1 VAL 43 - HE3 TRP 27 5.34 +/- 0.35 11.477% * 56.6100% (0.99 1.49 4.42) = 31.487% kept QD2 LEU 73 - HE3 TRP 27 4.71 +/- 0.32 24.060% * 26.1267% (0.28 2.48 12.50) = 30.464% kept QD1 ILE 19 - HE3 TRP 27 6.38 +/- 0.45 4.493% * 0.3695% (0.48 0.02 0.02) = 0.080% QG1 VAL 41 - HE3 TRP 27 9.03 +/- 0.37 0.455% * 0.7181% (0.94 0.02 0.02) = 0.016% QG2 THR 46 - HE3 TRP 27 9.31 +/- 0.33 0.406% * 0.6341% (0.83 0.02 0.02) = 0.012% QG2 VAL 18 - HE3 TRP 27 9.70 +/- 0.42 0.327% * 0.7008% (0.91 0.02 0.02) = 0.011% QG2 VAL 18 - HN LEU 67 7.21 +/- 0.62 2.029% * 0.1090% (0.14 0.02 0.02) = 0.011% QD2 LEU 73 - HN LEU 67 9.39 +/- 0.37 0.384% * 0.0328% (0.04 0.02 0.02) = 0.001% QG1 VAL 41 - HN LEU 67 11.95 +/- 0.28 0.085% * 0.1117% (0.15 0.02 0.02) = 0.000% QG1 VAL 43 - HN LEU 67 12.19 +/- 0.25 0.076% * 0.1181% (0.15 0.02 0.02) = 0.000% QD2 LEU 104 - HE3 TRP 27 14.98 +/- 0.41 0.022% * 0.2589% (0.34 0.02 0.02) = 0.000% QD1 ILE 19 - HN LEU 67 12.05 +/- 0.51 0.085% * 0.0575% (0.08 0.02 0.02) = 0.000% QG2 THR 46 - HN LEU 67 14.59 +/- 0.52 0.027% * 0.0987% (0.13 0.02 0.02) = 0.000% QD2 LEU 104 - HN LEU 67 13.63 +/- 0.75 0.040% * 0.0403% (0.05 0.02 0.02) = 0.000% HG LEU 31 - HN LEU 67 17.22 +/- 0.73 0.010% * 0.0486% (0.06 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 54 (0.60, 7.32, 120.14 ppm): 14 chemical-shift based assignments, quality = 0.377, support = 3.77, residual support = 12.4: QD1 LEU 73 - HE3 TRP 27 2.37 +/- 0.36 97.064% * 45.2865% (0.37 3.79 12.50) = 98.611% kept QD2 LEU 80 - HE3 TRP 27 5.15 +/- 0.38 1.170% * 52.2299% (0.76 2.15 8.28) = 1.371% kept QG1 VAL 83 - HE3 TRP 27 5.16 +/- 0.31 1.421% * 0.5710% (0.89 0.02 4.01) = 0.018% QD1 LEU 63 - HN LEU 67 6.58 +/- 0.27 0.273% * 0.0372% (0.06 0.02 0.02) = 0.000% QG2 ILE 89 - HE3 TRP 27 10.71 +/- 0.43 0.017% * 0.1770% (0.28 0.02 0.02) = 0.000% QD1 LEU 63 - HE3 TRP 27 11.38 +/- 0.41 0.011% * 0.2389% (0.37 0.02 0.02) = 0.000% QD1 LEU 104 - HE3 TRP 27 14.73 +/- 0.53 0.002% * 0.6022% (0.94 0.02 0.02) = 0.000% QD2 LEU 115 - HN LEU 67 10.50 +/- 0.92 0.018% * 0.0719% (0.11 0.02 0.02) = 0.000% QD1 LEU 104 - HN LEU 67 11.36 +/- 0.71 0.010% * 0.0937% (0.15 0.02 0.02) = 0.000% QD2 LEU 115 - HE3 TRP 27 17.05 +/- 0.78 0.001% * 0.4623% (0.72 0.02 0.02) = 0.000% QD1 LEU 73 - HN LEU 67 11.61 +/- 0.37 0.011% * 0.0372% (0.06 0.02 0.02) = 0.000% QG1 VAL 83 - HN LEU 67 17.92 +/- 0.25 0.001% * 0.0888% (0.14 0.02 0.02) = 0.000% QD2 LEU 80 - HN LEU 67 18.03 +/- 0.66 0.001% * 0.0757% (0.12 0.02 0.02) = 0.000% QG2 ILE 89 - HN LEU 67 17.97 +/- 0.31 0.001% * 0.0275% (0.04 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 55 (0.12, 7.32, 120.14 ppm): 4 chemical-shift based assignments, quality = 0.72, support = 0.75, residual support = 1.9: QG2 VAL 75 - HE3 TRP 27 3.58 +/- 0.14 97.857% * 97.2597% (0.72 0.75 1.90) = 99.986% kept QG2 VAL 42 - HE3 TRP 27 9.29 +/- 0.75 0.403% * 2.0221% (0.56 0.02 0.02) = 0.009% QG2 VAL 42 - HN LEU 67 7.13 +/- 0.34 1.710% * 0.3146% (0.09 0.02 0.02) = 0.006% QG2 VAL 75 - HN LEU 67 13.86 +/- 0.42 0.030% * 0.4036% (0.11 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 56 (3.48, 7.36, 120.68 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 2.45, residual support = 32.9: O T HB2 HIS 22 - HD2 HIS 22 3.77 +/- 0.28 99.993% * 99.9216% (0.92 10.00 2.45 32.91) = 100.000% kept HA LEU 63 - HD2 HIS 22 19.58 +/- 0.66 0.005% * 0.0569% (0.53 1.00 0.02 0.02) = 0.000% HA LYS+ 112 - HD2 HIS 22 24.64 +/- 1.41 0.001% * 0.0214% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 57 (3.25, 7.36, 120.68 ppm): 2 chemical-shift based assignments, quality = 0.448, support = 3.06, residual support = 32.9: O T HB3 HIS 22 - HD2 HIS 22 3.32 +/- 0.45 99.996% * 99.8217% (0.45 10.00 3.06 32.91) = 100.000% kept HD3 ARG+ 54 - HD2 HIS 22 20.70 +/- 2.65 0.004% * 0.1783% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.90 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 = 0.851, support = 0.0199, residual support = 0.0199: QE LYS+ 74 - HD2 HIS 22 9.58 +/- 1.36 62.257% * 29.7119% (0.92 0.02 0.02) = 75.806% kept HB3 ASP- 78 - HD2 HIS 22 11.85 +/- 1.49 18.173% * 19.5221% (0.61 0.02 0.02) = 14.540% kept QB CYS 50 - HD2 HIS 22 14.86 +/- 1.76 5.521% * 28.8658% (0.90 0.02 0.02) = 6.531% kept HB2 PHE 72 - HD2 HIS 22 12.65 +/- 0.50 13.511% * 4.9662% (0.15 0.02 0.02) = 2.750% kept HB3 ASN 69 - HD2 HIS 22 21.83 +/- 0.71 0.538% * 16.9340% (0.53 0.02 0.02) = 0.374% Distance limit 4.49 A violated in 20 structures by 4.31 A, eliminated. Peak unassigned. Peak 59 (1.16, 7.36, 120.68 ppm): 6 chemical-shift based assignments, quality = 0.278, support = 2.07, residual support = 5.18: T QB ALA 20 - HD2 HIS 22 3.57 +/- 0.53 99.969% * 98.9678% (0.28 10.00 2.07 5.18) = 100.000% kept QG2 VAL 107 - HD2 HIS 22 17.93 +/- 1.08 0.007% * 0.3088% (0.87 1.00 0.02 0.02) = 0.000% QG2 THR 94 - HD2 HIS 22 15.20 +/- 0.87 0.020% * 0.0704% (0.20 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HD2 HIS 22 21.22 +/- 0.79 0.003% * 0.3435% (0.97 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - HD2 HIS 22 26.83 +/- 1.17 0.001% * 0.2303% (0.65 1.00 0.02 0.02) = 0.000% HB3 LYS+ 112 - HD2 HIS 22 26.66 +/- 1.61 0.001% * 0.0792% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.01 A, kept. Peak 60 (4.74, 7.36, 120.68 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 0.02, residual support = 0.02: HA PRO 68 - HD2 HIS 22 19.74 +/- 2.18 100.000% *100.0000% (0.57 0.02 0.02) = 100.000% kept Distance limit 4.44 A violated in 20 structures by 15.29 A, eliminated. Peak unassigned. Peak 61 (4.58, 7.36, 120.68 ppm): 7 chemical-shift based assignments, quality = 0.946, support = 2.83, residual support = 5.38: HA CYS 21 - HD2 HIS 22 3.61 +/- 0.60 99.892% * 97.0768% (0.95 2.83 5.38) = 100.000% kept HA ALA 47 - HD2 HIS 22 13.62 +/- 1.67 0.078% * 0.2015% (0.28 0.02 0.02) = 0.000% HA TRP 49 - HD2 HIS 22 18.25 +/- 1.87 0.012% * 0.7247% (1.00 0.02 0.02) = 0.000% HA CYS 50 - HD2 HIS 22 18.24 +/- 2.21 0.012% * 0.6855% (0.95 0.02 0.02) = 0.000% HA1 GLY 109 - HD2 HIS 22 24.33 +/- 1.47 0.002% * 0.6993% (0.97 0.02 0.02) = 0.000% HA VAL 108 - HD2 HIS 22 20.84 +/- 1.35 0.004% * 0.1434% (0.20 0.02 0.02) = 0.000% HA LYS+ 102 - HD2 HIS 22 24.61 +/- 0.75 0.001% * 0.4688% (0.65 0.02 0.02) = 0.000% Distance limit 4.24 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 = 0.99, support = 3.22, residual support = 48.9: HA ASN 28 - HD1 TRP 27 4.54 +/- 0.07 94.106% * 79.4092% (1.00 3.23 49.18) = 98.898% kept HA THR 26 - HD1 TRP 27 7.55 +/- 0.22 4.568% * 18.1880% (0.28 2.65 22.03) = 1.100% kept HA LYS+ 81 - HD1 TRP 27 9.58 +/- 0.33 1.107% * 0.0976% (0.20 0.02 0.02) = 0.001% HA ALA 34 - HD1 TRP 27 14.48 +/- 0.33 0.091% * 0.4553% (0.92 0.02 0.02) = 0.001% HA1 GLY 101 - HD1 TRP 27 16.14 +/- 2.51 0.070% * 0.3770% (0.76 0.02 0.02) = 0.000% HA LEU 115 - HD1 TRP 27 21.29 +/- 0.51 0.009% * 0.4889% (0.99 0.02 0.02) = 0.000% HA ARG+ 54 - HD1 TRP 27 22.17 +/- 1.19 0.008% * 0.3388% (0.69 0.02 0.02) = 0.000% HA GLU- 36 - HD1 TRP 27 16.94 +/- 0.30 0.035% * 0.0668% (0.14 0.02 0.02) = 0.000% HA GLU- 114 - HD1 TRP 27 24.63 +/- 0.48 0.004% * 0.2992% (0.61 0.02 0.02) = 0.000% HA ALA 124 - HD1 TRP 27 27.48 +/- 0.93 0.002% * 0.2793% (0.57 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.38 A, kept. Peak 63 (3.77, 7.19, 127.61 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 4.75, residual support = 22.9: HA VAL 24 - HD1 TRP 27 2.76 +/- 0.28 99.997% * 99.4852% (1.00 4.75 22.88) = 100.000% kept HA LYS+ 38 - HD1 TRP 27 17.81 +/- 0.47 0.002% * 0.2884% (0.69 0.02 0.02) = 0.000% HA ALA 61 - HD1 TRP 27 19.07 +/- 0.63 0.001% * 0.0831% (0.20 0.02 0.02) = 0.000% HD2 PRO 68 - HD1 TRP 27 22.41 +/- 1.18 0.000% * 0.1432% (0.34 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 64 (3.58, 7.19, 127.61 ppm): 3 chemical-shift based assignments, quality = 0.647, support = 3.66, residual support = 96.7: O T HB2 TRP 27 - HD1 TRP 27 2.61 +/- 0.01 99.957% * 99.7544% (0.65 10.00 3.66 96.70) = 100.000% kept HA THR 77 - HD1 TRP 27 9.59 +/- 0.40 0.042% * 0.1459% (0.95 1.00 0.02 0.02) = 0.000% HD2 PRO 93 - HD1 TRP 27 18.31 +/- 0.44 0.001% * 0.0998% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 65 (2.98, 7.19, 127.61 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 4.08, residual support = 96.7: O T HB3 TRP 27 - HD1 TRP 27 3.59 +/- 0.04 99.958% * 99.6316% (0.73 10.00 4.08 96.70) = 100.000% kept QE LYS+ 106 - HD1 TRP 27 15.32 +/- 1.62 0.022% * 0.1369% (1.00 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HD1 TRP 27 16.91 +/- 1.28 0.010% * 0.1267% (0.92 1.00 0.02 0.02) = 0.000% HB2 PHE 97 - HD1 TRP 27 16.86 +/- 0.35 0.009% * 0.1049% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 66 (1.08, 7.19, 127.61 ppm): 6 chemical-shift based assignments, quality = 0.752, support = 2.92, residual support = 22.9: QG2 VAL 24 - HD1 TRP 27 2.41 +/- 0.38 88.670% * 78.1157% (0.76 1.00 2.95 22.88) = 97.344% kept QG1 VAL 24 - HD1 TRP 27 3.94 +/- 0.60 11.329% * 16.6798% (0.31 1.00 1.56 22.88) = 2.656% kept T QG1 VAL 107 - HD1 TRP 27 16.65 +/- 0.31 0.001% * 4.4766% (0.65 10.00 0.02 0.02) = 0.000% HG LEU 63 - HD1 TRP 27 19.35 +/- 0.67 0.000% * 0.4197% (0.61 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HD1 TRP 27 26.19 +/- 1.19 0.000% * 0.1541% (0.22 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HD1 TRP 27 26.97 +/- 1.22 0.000% * 0.1541% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.95 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 = 0.809, support = 2.82, residual support = 4.53: QG1 VAL 83 - HD1 TRP 27 2.25 +/- 0.34 87.336% * 49.9535% (0.80 2.85 4.01) = 87.796% kept QD2 LEU 80 - HD1 TRP 27 3.37 +/- 0.66 12.442% * 48.7360% (0.87 2.57 8.28) = 12.203% kept QD1 LEU 73 - HD1 TRP 27 6.53 +/- 0.25 0.207% * 0.2128% (0.49 0.02 12.50) = 0.001% QG2 ILE 89 - HD1 TRP 27 10.00 +/- 0.58 0.013% * 0.0865% (0.20 0.02 0.02) = 0.000% QD1 LEU 63 - HD1 TRP 27 14.50 +/- 0.44 0.001% * 0.2128% (0.49 0.02 0.02) = 0.000% QD1 LEU 104 - HD1 TRP 27 16.93 +/- 0.56 0.001% * 0.4333% (0.99 0.02 0.02) = 0.000% QD2 LEU 115 - HD1 TRP 27 19.67 +/- 0.72 0.000% * 0.3652% (0.84 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 68 (0.08, 7.19, 127.61 ppm): 3 chemical-shift based assignments, quality = 0.947, support = 0.854, residual support = 6.04: QG2 VAL 83 - HD1 TRP 27 4.16 +/- 0.49 83.278% * 43.9904% (1.00 0.75 4.01) = 80.641% kept QD2 LEU 31 - HD1 TRP 27 5.90 +/- 0.70 15.989% * 54.9575% (0.73 1.29 14.52) = 19.342% kept QD1 ILE 89 - HD1 TRP 27 9.51 +/- 0.97 0.734% * 1.0521% (0.90 0.02 0.02) = 0.017% Distance limit 4.03 A violated in 0 structures by 0.09 A, kept. Peak 69 (6.73, 6.31, 122.21 ppm): 2 chemical-shift based assignments, quality = 0.278, support = 1.09, residual support = 96.7: O T HZ2 TRP 27 - HH2 TRP 27 2.52 +/- 0.00 99.992% * 99.5468% (0.28 10.00 1.09 96.70) = 100.000% kept HZ PHE 72 - HH2 TRP 27 12.42 +/- 0.94 0.008% * 0.4532% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 70 (6.75, 6.35, 121.95 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 1.82, residual support = 96.7: O HZ2 TRP 27 - HZ3 TRP 27 4.30 +/- 0.00 100.000% *100.0000% (0.92 1.82 96.70) = 100.000% kept Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 71 (7.32, 6.35, 121.95 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 1.49, residual support = 96.7: O HE3 TRP 27 - HZ3 TRP 27 2.49 +/- 0.00 99.922% * 96.4823% (1.00 1.49 96.70) = 99.999% kept HN THR 23 - HZ3 TRP 27 8.98 +/- 0.34 0.047% * 0.7886% (0.61 0.02 2.38) = 0.000% QE PHE 95 - HZ3 TRP 27 10.36 +/- 0.84 0.023% * 0.8411% (0.65 0.02 0.02) = 0.000% HN LYS+ 81 - HZ3 TRP 27 13.08 +/- 0.46 0.005% * 0.2895% (0.22 0.02 0.02) = 0.000% HN LEU 67 - HZ3 TRP 27 14.65 +/- 0.35 0.002% * 0.3242% (0.25 0.02 0.02) = 0.000% QD PHE 55 - HZ3 TRP 27 19.16 +/- 0.77 0.001% * 1.2744% (0.98 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 72 (0.76, 6.31, 122.21 ppm): 9 chemical-shift based assignments, quality = 0.92, support = 0.929, residual support = 4.41: T QG1 VAL 43 - HH2 TRP 27 1.91 +/- 0.26 97.634% * 83.5527% (0.92 10.00 0.93 4.42) = 99.651% kept HG LEU 31 - HH2 TRP 27 3.94 +/- 0.50 1.809% * 15.7642% (0.65 1.00 2.51 14.52) = 0.348% QD2 LEU 73 - HH2 TRP 27 5.47 +/- 0.77 0.459% * 0.0945% (0.49 1.00 0.02 12.50) = 0.001% QG1 VAL 41 - HH2 TRP 27 6.84 +/- 0.47 0.055% * 0.1937% (1.00 1.00 0.02 0.02) = 0.000% QG2 VAL 18 - HH2 TRP 27 10.18 +/- 0.61 0.010% * 0.1409% (0.73 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HH2 TRP 27 9.94 +/- 0.46 0.011% * 0.1177% (0.61 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HH2 TRP 27 9.14 +/- 0.48 0.018% * 0.0540% (0.28 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HH2 TRP 27 11.74 +/- 0.48 0.003% * 0.0340% (0.18 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HH2 TRP 27 13.55 +/- 0.67 0.002% * 0.0484% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.93 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 = 0.888, support = 1.43, residual support = 5.41: T QG1 VAL 43 - HZ3 TRP 27 3.47 +/- 0.48 42.903% * 84.3827% (0.92 10.00 1.36 4.42) = 89.440% kept HG LEU 31 - HZ3 TRP 27 3.84 +/- 0.60 29.423% * 9.3310% (0.65 1.00 2.15 14.52) = 6.783% kept QD2 LEU 73 - HZ3 TRP 27 3.90 +/- 0.59 25.984% * 5.8788% (0.49 1.00 1.80 12.50) = 3.774% kept QG1 VAL 41 - HZ3 TRP 27 7.49 +/- 0.47 0.472% * 0.1341% (1.00 1.00 0.02 0.02) = 0.002% QD1 ILE 19 - HZ3 TRP 27 7.10 +/- 0.48 0.856% * 0.0374% (0.28 1.00 0.02 0.02) = 0.001% QG2 VAL 18 - HZ3 TRP 27 8.99 +/- 0.50 0.193% * 0.0976% (0.73 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HZ3 TRP 27 9.37 +/- 0.43 0.140% * 0.0815% (0.61 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HZ3 TRP 27 13.90 +/- 0.56 0.013% * 0.0335% (0.25 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HZ3 TRP 27 13.06 +/- 0.46 0.016% * 0.0235% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 74 (0.58, 6.35, 121.95 ppm): 9 chemical-shift based assignments, quality = 0.897, support = 2.47, residual support = 12.5: T QD1 LEU 73 - HZ3 TRP 27 1.95 +/- 0.24 99.169% * 98.4015% (0.90 10.00 2.47 12.50) = 100.000% kept QG2 VAL 41 - HZ3 TRP 27 4.97 +/- 0.41 0.517% * 0.0305% (0.28 1.00 0.02 0.02) = 0.000% T QD1 LEU 63 - HZ3 TRP 27 9.61 +/- 0.42 0.011% * 0.9840% (0.90 10.00 0.02 0.02) = 0.000% QD2 LEU 80 - HZ3 TRP 27 6.82 +/- 0.42 0.075% * 0.0577% (0.53 1.00 0.02 8.28) = 0.000% QD1 LEU 80 - HZ3 TRP 27 7.56 +/- 1.09 0.126% * 0.0169% (0.15 1.00 0.02 8.28) = 0.000% QD2 LEU 98 - HZ3 TRP 27 6.50 +/- 0.61 0.096% * 0.0169% (0.15 1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HZ3 TRP 27 12.74 +/- 0.57 0.002% * 0.3387% (0.31 10.00 0.02 0.02) = 0.000% QD2 LEU 63 - HZ3 TRP 27 11.10 +/- 0.63 0.004% * 0.0916% (0.84 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HZ3 TRP 27 15.45 +/- 0.80 0.001% * 0.0621% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 75 (0.08, 6.35, 121.95 ppm): 3 chemical-shift based assignments, quality = 0.764, support = 3.11, residual support = 14.5: T QD2 LEU 31 - HZ3 TRP 27 2.15 +/- 0.32 99.557% * 99.7565% (0.76 10.00 3.11 14.52) = 99.999% kept QG2 VAL 83 - HZ3 TRP 27 6.00 +/- 0.57 0.422% * 0.1302% (1.00 1.00 0.02 4.01) = 0.001% QD1 ILE 89 - HZ3 TRP 27 9.70 +/- 0.85 0.020% * 0.1132% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 76 (0.08, 6.31, 122.21 ppm): 3 chemical-shift based assignments, quality = 0.764, support = 1.71, residual support = 14.5: QD2 LEU 31 - HH2 TRP 27 2.32 +/- 0.31 98.586% * 97.2193% (0.76 1.71 14.52) = 99.978% kept QG2 VAL 83 - HH2 TRP 27 5.32 +/- 0.65 1.326% * 1.4875% (1.00 0.02 4.01) = 0.021% QD1 ILE 89 - HH2 TRP 27 8.36 +/- 0.74 0.088% * 1.2932% (0.87 0.02 0.02) = 0.001% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 77 (0.58, 6.31, 122.21 ppm): 8 chemical-shift based assignments, quality = 0.994, support = 1.49, residual support = 12.4: QD1 LEU 73 - HH2 TRP 27 3.69 +/- 0.42 65.099% * 59.6651% (1.00 1.49 12.50) = 98.871% kept QD2 LEU 80 - HH2 TRP 27 7.46 +/- 0.48 1.069% * 37.7501% (0.76 1.23 8.28) = 1.027% kept QG2 VAL 41 - HH2 TRP 27 4.37 +/- 0.47 28.112% * 0.1086% (0.14 0.02 0.02) = 0.078% QG1 VAL 83 - HH2 TRP 27 5.77 +/- 0.52 5.256% * 0.1238% (0.15 0.02 4.01) = 0.017% QD1 LEU 63 - HH2 TRP 27 9.46 +/- 0.51 0.271% * 0.8007% (1.00 0.02 0.02) = 0.006% QD2 LEU 63 - HH2 TRP 27 10.98 +/- 0.62 0.110% * 0.4868% (0.61 0.02 0.02) = 0.001% QD1 LEU 104 - HH2 TRP 27 11.73 +/- 0.59 0.066% * 0.4222% (0.53 0.02 0.02) = 0.001% QD2 LEU 115 - HH2 TRP 27 15.12 +/- 0.81 0.016% * 0.6426% (0.80 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 78 (6.31, 6.75, 114.38 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 1.09, residual support = 96.7: O T HH2 TRP 27 - HZ2 TRP 27 2.52 +/- 0.00 100.000% *100.0000% (0.99 10.00 1.09 96.70) = 100.000% kept Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 79 (7.62, 6.75, 114.38 ppm): 5 chemical-shift based assignments, quality = 0.974, support = 0.844, residual support = 8.45: HZ2 TRP 87 - HZ2 TRP 27 2.86 +/- 0.43 98.111% * 24.7514% (0.98 0.75 6.21) = 94.799% kept HD21 ASN 28 - HZ2 TRP 27 5.74 +/- 0.39 1.788% * 74.5002% (0.87 2.55 49.18) = 5.200% kept QE PHE 60 - HZ2 TRP 27 10.05 +/- 0.84 0.096% * 0.4625% (0.69 0.02 0.02) = 0.002% HN LEU 63 - HZ2 TRP 27 16.71 +/- 0.72 0.004% * 0.1679% (0.25 0.02 0.02) = 0.000% HN ILE 56 - HZ2 TRP 27 18.81 +/- 0.96 0.002% * 0.1179% (0.18 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 80 (10.20, 6.75, 114.38 ppm): 1 chemical-shift based assignment, quality = 0.897, support = 1.2, residual support = 96.7: O HE1 TRP 27 - HZ2 TRP 27 2.85 +/- 0.00 100.000% *100.0000% (0.90 1.20 96.70) = 100.000% kept Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 81 (10.57, 6.75, 114.38 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 2.0, residual support = 6.21: HE1 TRP 87 - HZ2 TRP 27 4.30 +/- 0.33 100.000% *100.0000% (0.92 2.00 6.21) = 100.000% kept Distance limit 4.19 A violated in 3 structures by 0.16 A, kept. Peak 82 (0.05, 6.75, 114.38 ppm): 2 chemical-shift based assignments, quality = 0.842, support = 1.14, residual support = 5.77: T QG2 VAL 43 - HZ2 TRP 27 2.22 +/- 0.53 90.405% * 40.8609% (0.90 10.00 0.75 4.42) = 86.684% kept T QD2 LEU 31 - HZ2 TRP 27 3.71 +/- 0.33 9.595% * 59.1391% (0.49 10.00 3.67 14.52) = 13.316% kept Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 83 (0.08, 6.86, 131.77 ppm): 3 chemical-shift based assignments, quality = 0.934, support = 0.718, residual support = 3.98: T QD1 ILE 89 - QD PHE 45 3.21 +/- 0.68 45.923% * 66.8377% (0.90 10.00 0.32 3.46) = 63.473% kept QG2 VAL 83 - QD PHE 45 3.04 +/- 0.25 53.810% * 32.8241% (1.00 1.00 1.41 4.88) = 36.525% kept QD2 LEU 31 - QD PHE 45 7.52 +/- 0.25 0.267% * 0.3382% (0.73 1.00 0.02 0.02) = 0.002% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 84 (0.09, 6.68, 130.18 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 2.63, residual support = 4.82: QG2 VAL 83 - QE PHE 45 1.97 +/- 0.16 90.776% * 69.2749% (0.98 2.70 4.88) = 95.770% kept QD1 ILE 89 - QE PHE 45 3.41 +/- 0.75 9.133% * 30.4073% (0.97 1.20 3.46) = 4.229% kept QD2 LEU 31 - QE PHE 45 6.32 +/- 0.34 0.091% * 0.3178% (0.61 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 85 (0.44, 6.86, 131.77 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 2.96, residual support = 17.6: T QG1 VAL 75 - QD PHE 45 2.31 +/- 0.40 99.975% * 99.9034% (1.00 10.00 2.96 17.60) = 100.000% kept QD1 LEU 115 - QD PHE 45 9.80 +/- 0.45 0.025% * 0.0966% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 86 (1.00, 6.86, 131.77 ppm): 7 chemical-shift based assignments, quality = 0.991, support = 2.0, residual support = 17.6: T HB VAL 75 - QD PHE 45 3.61 +/- 0.38 98.045% * 99.7392% (0.99 10.00 2.00 17.60) = 99.999% kept HG3 LYS+ 74 - QD PHE 45 8.07 +/- 0.42 1.025% * 0.0378% (0.38 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - QD PHE 45 9.19 +/- 0.47 0.485% * 0.0490% (0.49 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - QD PHE 45 11.04 +/- 0.63 0.154% * 0.0651% (0.65 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - QD PHE 45 12.20 +/- 1.11 0.093% * 0.0610% (0.61 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - QD PHE 45 11.25 +/- 0.42 0.132% * 0.0343% (0.34 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - QD PHE 45 12.55 +/- 0.22 0.066% * 0.0136% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.06 A, kept. Peak 87 (1.32, 6.86, 131.77 ppm): 9 chemical-shift based assignments, quality = 0.633, support = 2.32, residual support = 8.61: T QG2 THR 77 - QD PHE 45 3.04 +/- 0.21 88.098% * 76.1631% (0.65 10.00 2.25 8.45) = 96.849% kept T HB3 ASP- 44 - QD PHE 45 4.46 +/- 0.09 9.364% * 23.2995% (0.20 10.00 4.41 13.54) = 3.149% kept HB3 LEU 80 - QD PHE 45 6.09 +/- 0.81 2.107% * 0.0442% (0.38 1.00 0.02 0.02) = 0.001% QB ALA 88 - QD PHE 45 7.82 +/- 0.26 0.318% * 0.1136% (0.97 1.00 0.02 0.02) = 0.001% HB2 LEU 31 - QD PHE 45 11.29 +/- 0.30 0.035% * 0.0619% (0.53 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD PHE 45 10.51 +/- 0.40 0.057% * 0.0327% (0.28 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD PHE 45 12.92 +/- 0.50 0.016% * 0.0714% (0.61 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD PHE 45 16.50 +/- 0.47 0.004% * 0.1021% (0.87 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD PHE 45 20.02 +/- 0.36 0.001% * 0.1114% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 88 (1.20, 6.86, 131.77 ppm): 6 chemical-shift based assignments, quality = 0.76, support = 0.75, residual support = 25.2: QG2 THR 94 - QD PHE 45 3.18 +/- 0.40 80.975% * 67.1270% (0.80 0.75 27.16) = 91.715% kept HG12 ILE 89 - QD PHE 45 4.50 +/- 0.72 18.973% * 25.8744% (0.31 0.75 3.46) = 8.283% kept HB3 LEU 71 - QD PHE 45 12.64 +/- 0.58 0.023% * 2.2157% (0.99 0.02 0.02) = 0.001% HG3 LYS+ 111 - QD PHE 45 12.97 +/- 0.47 0.018% * 0.8390% (0.38 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD PHE 45 16.28 +/- 0.73 0.005% * 2.2355% (1.00 0.02 0.02) = 0.000% HB3 LYS+ 112 - QD PHE 45 15.69 +/- 0.55 0.006% * 1.7084% (0.76 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 89 (0.45, 6.68, 130.18 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 2.31, residual support = 17.6: T QG1 VAL 75 - QE PHE 45 2.98 +/- 0.24 99.955% * 99.9191% (0.90 10.00 2.31 17.60) = 100.000% kept QD1 LEU 115 - QE PHE 45 11.03 +/- 0.49 0.045% * 0.0809% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 90 (1.75, 6.68, 130.18 ppm): 6 chemical-shift based assignments, quality = 0.385, support = 0.02, residual support = 0.171: HB VAL 43 - QE PHE 45 2.28 +/- 0.33 97.183% * 19.2917% (0.38 0.02 0.02) = 95.574% kept HB ILE 89 - QE PHE 45 4.53 +/- 0.51 2.767% * 31.1768% (0.61 0.02 3.46) = 4.397% kept QD LYS+ 81 - QE PHE 45 10.31 +/- 0.72 0.018% * 15.8650% (0.31 0.02 0.02) = 0.014% QG1 ILE 56 - QE PHE 45 9.42 +/- 0.73 0.026% * 7.9310% (0.15 0.02 0.02) = 0.011% HB2 LYS+ 99 - QE PHE 45 13.56 +/- 0.52 0.003% * 14.2916% (0.28 0.02 0.02) = 0.002% HB3 LYS+ 99 - QE PHE 45 13.44 +/- 0.60 0.003% * 11.4438% (0.22 0.02 0.02) = 0.002% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 91 (1.95, 6.68, 130.18 ppm): 6 chemical-shift based assignments, quality = 0.448, support = 2.0, residual support = 9.87: HB3 MET 96 - QE PHE 45 2.75 +/- 0.36 99.950% * 93.6218% (0.45 2.00 9.87) = 99.999% kept HB VAL 18 - QE PHE 45 11.92 +/- 1.33 0.029% * 1.4344% (0.69 0.02 0.02) = 0.000% HB2 LEU 40 - QE PHE 45 13.38 +/- 0.37 0.010% * 1.7443% (0.84 0.02 0.02) = 0.000% HB3 ARG+ 54 - QE PHE 45 16.37 +/- 0.74 0.003% * 1.9277% (0.92 0.02 0.02) = 0.000% HB2 LEU 67 - QE PHE 45 14.70 +/- 1.18 0.006% * 0.8585% (0.41 0.02 0.02) = 0.000% HB3 GLU- 14 - QE PHE 45 19.15 +/- 1.84 0.001% * 0.4133% (0.20 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 92 (2.24, 6.68, 130.18 ppm): 10 chemical-shift based assignments, quality = 0.223, support = 1.98, residual support = 9.87: T HB2 MET 96 - QE PHE 45 3.36 +/- 0.30 98.653% * 97.0086% (0.22 10.00 1.98 9.87) = 99.996% kept T HB3 PHE 72 - QE PHE 45 10.25 +/- 0.59 0.131% * 0.7712% (0.18 10.00 0.02 0.02) = 0.001% HG3 MET 92 - QE PHE 45 10.74 +/- 1.22 0.186% * 0.4250% (0.97 1.00 0.02 0.02) = 0.001% HB3 ASP- 76 - QE PHE 45 9.38 +/- 0.23 0.247% * 0.3198% (0.73 1.00 0.02 0.02) = 0.001% QG GLN 90 - QE PHE 45 8.53 +/- 0.98 0.617% * 0.0980% (0.22 1.00 0.02 0.02) = 0.001% HB2 ASP- 105 - QE PHE 45 10.90 +/- 0.40 0.092% * 0.4065% (0.92 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - QE PHE 45 13.29 +/- 0.76 0.031% * 0.3949% (0.90 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - QE PHE 45 13.49 +/- 0.86 0.027% * 0.2317% (0.53 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - QE PHE 45 16.23 +/- 0.98 0.009% * 0.2849% (0.65 1.00 0.02 0.02) = 0.000% QG GLU- 14 - QE PHE 45 16.65 +/- 1.34 0.008% * 0.0596% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 93 (6.37, 6.68, 130.18 ppm): 2 chemical-shift based assignments, quality = 0.526, support = 1.0, residual support = 77.4: O T HZ PHE 45 - QE PHE 45 2.18 +/- 0.00 99.809% * 99.7396% (0.53 10.00 1.00 77.37) = 100.000% kept HZ3 TRP 27 - QE PHE 45 6.35 +/- 0.47 0.191% * 0.2604% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 94 (6.84, 6.68, 130.18 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 3.22, residual support = 77.4: O QD PHE 45 - QE PHE 45 2.23 +/- 0.00 99.996% * 98.1526% (0.65 3.22 77.37) = 100.000% kept HD2 HIS 122 - QE PHE 45 12.56 +/- 0.54 0.003% * 0.8444% (0.90 0.02 0.02) = 0.000% HE22 GLN 116 - QE PHE 45 18.87 +/- 0.89 0.000% * 0.8167% (0.87 0.02 0.02) = 0.000% HE22 GLN 17 - QE PHE 45 18.65 +/- 1.10 0.000% * 0.1863% (0.20 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 95 (1.94, 6.86, 131.77 ppm): 7 chemical-shift based assignments, quality = 0.801, support = 2.0, residual support = 9.87: HB3 MET 96 - QD PHE 45 4.43 +/- 0.24 99.094% * 96.5080% (0.80 2.00 9.87) = 99.995% kept HB VAL 18 - QD PHE 45 11.05 +/- 1.35 0.602% * 0.4111% (0.34 0.02 0.02) = 0.003% HB2 LEU 40 - QD PHE 45 14.42 +/- 0.42 0.090% * 1.2052% (1.00 0.02 0.02) = 0.001% HB3 ARG+ 54 - QD PHE 45 14.23 +/- 0.75 0.101% * 0.7310% (0.61 0.02 0.02) = 0.001% HB2 LEU 67 - QD PHE 45 14.64 +/- 1.14 0.089% * 0.1860% (0.15 0.02 0.02) = 0.000% HB3 GLU- 14 - QD PHE 45 19.15 +/- 1.80 0.021% * 0.5867% (0.49 0.02 0.02) = 0.000% HG3 MET 11 - QD PHE 45 27.39 +/- 2.64 0.003% * 0.3720% (0.31 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.10 A, kept. Peak 96 (2.22, 6.86, 131.77 ppm): 9 chemical-shift based assignments, quality = 0.869, support = 1.96, residual support = 9.46: HB2 MET 96 - QD PHE 45 5.17 +/- 0.16 86.419% * 63.6280% (0.87 2.00 9.87) = 95.863% kept HB3 ASP- 76 - QD PHE 45 7.92 +/- 0.24 6.945% * 33.8902% (0.92 1.00 0.02) = 4.104% kept HG3 MET 92 - QD PHE 45 9.06 +/- 1.14 4.934% * 0.2502% (0.34 0.02 0.02) = 0.022% HB2 ASP- 105 - QD PHE 45 11.34 +/- 0.36 0.792% * 0.5326% (0.73 0.02 0.02) = 0.007% HB VAL 70 - QD PHE 45 13.49 +/- 0.49 0.283% * 0.3289% (0.45 0.02 0.02) = 0.002% QG GLN 17 - QD PHE 45 14.25 +/- 0.70 0.209% * 0.2753% (0.38 0.02 0.02) = 0.001% HG2 GLU- 100 - QD PHE 45 17.88 +/- 0.96 0.053% * 0.7079% (0.97 0.02 0.02) = 0.001% HB2 GLU- 29 - QD PHE 45 14.38 +/- 0.75 0.196% * 0.1829% (0.25 0.02 0.02) = 0.001% HB2 GLU- 25 - QD PHE 45 14.70 +/- 0.46 0.168% * 0.2039% (0.28 0.02 0.02) = 0.001% Distance limit 4.67 A violated in 3 structures by 0.43 A, kept. Peak 97 (2.43, 6.86, 131.77 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 4.62, residual support = 77.4: O T HB3 PHE 45 - QD PHE 45 2.28 +/- 0.00 99.840% * 99.5701% (0.80 10.00 4.62 77.37) = 100.000% kept HB3 ASP- 86 - QD PHE 45 7.47 +/- 0.43 0.085% * 0.1079% (0.87 1.00 0.02 0.02) = 0.000% HB VAL 107 - QD PHE 45 7.74 +/- 0.45 0.069% * 0.0467% (0.38 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - QD PHE 45 13.00 +/- 0.71 0.003% * 0.0996% (0.80 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - QD PHE 45 15.48 +/- 0.41 0.001% * 0.1200% (0.97 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - QD PHE 45 13.95 +/- 0.60 0.002% * 0.0557% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 98 (3.06, 6.86, 131.77 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 3.92, residual support = 77.4: O T HB2 PHE 45 - QD PHE 45 2.65 +/- 0.03 99.866% * 99.8423% (0.97 10.00 3.92 77.37) = 100.000% kept HB2 CYS 21 - QD PHE 45 8.20 +/- 0.55 0.127% * 0.0544% (0.53 1.00 0.02 0.02) = 0.000% QE LYS+ 111 - QD PHE 45 13.31 +/- 0.37 0.006% * 0.1032% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 99 (3.95, 6.86, 131.77 ppm): 12 chemical-shift based assignments, quality = 0.687, support = 2.96, residual support = 27.2: HB THR 94 - QD PHE 45 3.72 +/- 0.36 97.657% * 93.8952% (0.69 2.96 27.16) = 99.987% kept QB SER 85 - QD PHE 45 8.30 +/- 0.31 0.860% * 0.8745% (0.95 0.02 0.02) = 0.008% QB SER 48 - QD PHE 45 10.38 +/- 0.36 0.232% * 0.7403% (0.80 0.02 0.02) = 0.002% HA ALA 88 - QD PHE 45 8.27 +/- 0.29 0.959% * 0.1426% (0.15 0.02 0.02) = 0.001% HD2 PRO 52 - QD PHE 45 11.29 +/- 0.56 0.143% * 0.2853% (0.31 0.02 0.02) = 0.000% HA2 GLY 51 - QD PHE 45 14.15 +/- 0.36 0.036% * 0.4864% (0.53 0.02 0.02) = 0.000% HA LYS+ 65 - QD PHE 45 16.36 +/- 0.47 0.015% * 0.8291% (0.90 0.02 0.02) = 0.000% HA ALA 120 - QD PHE 45 17.20 +/- 0.47 0.011% * 0.8922% (0.97 0.02 0.02) = 0.000% QB SER 117 - QD PHE 45 14.18 +/- 0.63 0.035% * 0.2570% (0.28 0.02 0.02) = 0.000% HA2 GLY 16 - QD PHE 45 17.73 +/- 0.88 0.010% * 0.8745% (0.95 0.02 0.02) = 0.000% HA LYS+ 121 - QD PHE 45 16.41 +/- 0.56 0.015% * 0.5607% (0.61 0.02 0.02) = 0.000% HA GLN 32 - QD PHE 45 14.88 +/- 0.29 0.027% * 0.1619% (0.18 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 100 (4.31, 6.86, 131.77 ppm): 10 chemical-shift based assignments, quality = 0.341, support = 3.81, residual support = 13.5: HA ASP- 44 - QD PHE 45 2.50 +/- 0.09 98.704% * 92.7677% (0.34 3.81 13.54) = 99.994% kept HB THR 77 - QD PHE 45 5.50 +/- 0.32 1.031% * 0.3972% (0.28 0.02 8.45) = 0.004% HA ASP- 86 - QD PHE 45 8.95 +/- 0.28 0.049% * 1.4005% (0.98 0.02 0.02) = 0.001% HA SER 85 - QD PHE 45 8.30 +/- 0.35 0.078% * 0.3972% (0.28 0.02 0.02) = 0.000% HA TRP 87 - QD PHE 45 7.67 +/- 0.13 0.123% * 0.2205% (0.15 0.02 0.02) = 0.000% HA LEU 104 - QD PHE 45 14.06 +/- 0.26 0.003% * 1.1934% (0.84 0.02 0.02) = 0.000% HA ILE 103 - QD PHE 45 11.44 +/- 0.30 0.011% * 0.2828% (0.20 0.02 0.02) = 0.000% HA GLU- 14 - QD PHE 45 19.39 +/- 1.26 0.001% * 1.4256% (1.00 0.02 0.02) = 0.000% HA ALA 12 - QD PHE 45 24.56 +/- 1.92 0.000% * 1.3789% (0.97 0.02 0.02) = 0.000% HA MET 11 - QD PHE 45 27.10 +/- 2.60 0.000% * 0.5362% (0.38 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 101 (4.88, 6.86, 131.77 ppm): 4 chemical-shift based assignments, quality = 0.249, support = 4.62, residual support = 77.4: HA PHE 45 - QD PHE 45 3.23 +/- 0.08 99.462% * 96.5641% (0.25 4.62 77.37) = 99.997% kept HA MET 92 - QD PHE 45 7.97 +/- 0.35 0.459% * 0.4179% (0.25 0.02 0.02) = 0.002% HA VAL 41 - QD PHE 45 10.89 +/- 0.10 0.069% * 1.3420% (0.80 0.02 0.02) = 0.001% HA HIS 122 - QD PHE 45 15.05 +/- 0.57 0.010% * 1.6760% (1.00 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 102 (8.76, 6.86, 131.77 ppm): 4 chemical-shift based assignments, quality = 0.448, support = 4.93, residual support = 76.7: HN PHE 45 - QD PHE 45 1.91 +/- 0.12 98.575% * 56.0094% (0.45 4.94 77.37) = 98.902% kept HN ASP- 44 - QD PHE 45 4.10 +/- 0.22 1.412% * 43.3971% (0.45 3.83 13.54) = 1.098% kept HN ALA 110 - QD PHE 45 8.66 +/- 0.34 0.012% * 0.3473% (0.69 0.02 0.02) = 0.000% HN GLU- 25 - QD PHE 45 12.72 +/- 0.46 0.001% * 0.2461% (0.49 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 103 (6.68, 6.38, 129.17 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 1.0, residual support = 77.4: O QE PHE 45 - HZ PHE 45 2.18 +/- 0.00 99.994% * 97.6566% (0.98 1.00 77.37) = 100.000% kept QD PHE 72 - HZ PHE 45 11.25 +/- 0.82 0.006% * 1.7284% (0.87 0.02 0.02) = 0.000% HD22 ASN 69 - HZ PHE 45 19.67 +/- 1.13 0.000% * 0.6150% (0.31 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 104 (6.61, 7.35, 128.88 ppm): 3 chemical-shift based assignments, quality = 0.555, support = 4.28, residual support = 55.2: HN TRP 49 - HD1 TRP 49 2.46 +/- 0.61 82.020% * 34.0904% (0.38 4.64 76.98) = 70.314% kept HN CYS 50 - HD1 TRP 49 4.32 +/- 2.00 17.976% * 65.6723% (0.98 3.42 3.72) = 29.686% kept HN VAL 83 - HD1 TRP 49 14.84 +/- 0.57 0.004% * 0.2373% (0.61 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 105 (11.09, 7.35, 128.88 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 2.04, residual support = 77.0: O HE1 TRP 49 - HD1 TRP 49 2.64 +/- 0.00 100.000% *100.0000% (0.84 2.04 76.98) = 100.000% kept Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 107 (7.16, 7.49, 115.54 ppm): 3 chemical-shift based assignments, quality = 0.411, support = 1.0, residual support = 77.0: O HH2 TRP 49 - HZ2 TRP 49 2.52 +/- 0.00 99.999% * 98.0741% (0.41 1.00 76.98) = 100.000% kept QD PHE 97 - HZ2 TRP 49 19.20 +/- 1.39 0.001% * 0.7362% (0.15 0.02 0.02) = 0.000% HE21 GLN 30 - HZ2 TRP 49 22.24 +/- 1.91 0.000% * 1.1897% (0.25 0.02 0.02) = 0.000% Distance limit 3.37 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 = 77.0: O HE1 TRP 49 - HZ2 TRP 49 2.85 +/- 0.00 100.000% *100.0000% (0.53 1.00 76.98) = 100.000% kept Distance limit 4.17 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 = 77.0: O HZ2 TRP 49 - HH2 TRP 49 2.52 +/- 0.00 100.000% * 98.7227% (1.00 1.00 76.98) = 100.000% kept HN LYS+ 121 - HH2 TRP 49 25.66 +/- 1.13 0.000% * 1.2773% (0.65 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 110 (0.08, 6.38, 129.17 ppm): 3 chemical-shift based assignments, quality = 0.964, support = 1.31, residual support = 4.64: QG2 VAL 83 - HZ PHE 45 3.44 +/- 0.37 67.187% * 68.7770% (0.99 1.43 4.88) = 82.971% kept QD1 ILE 89 - HZ PHE 45 4.22 +/- 0.85 31.107% * 30.4447% (0.84 0.75 3.46) = 17.005% kept QD2 LEU 31 - HZ PHE 45 6.60 +/- 0.41 1.706% * 0.7783% (0.80 0.02 0.02) = 0.024% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 111 (3.70, 7.35, 128.88 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 3.75, residual support = 77.0: O T HB2 TRP 49 - HD1 TRP 49 3.83 +/- 0.17 99.732% * 99.5547% (0.65 10.00 3.75 76.98) = 100.000% kept HA VAL 75 - HD1 TRP 49 12.94 +/- 0.91 0.077% * 0.0871% (0.57 1.00 0.02 0.02) = 0.000% HA ALA 84 - HD1 TRP 49 12.50 +/- 0.70 0.091% * 0.0690% (0.45 1.00 0.02 0.02) = 0.000% HA2 GLY 109 - HD1 TRP 49 13.64 +/- 1.79 0.071% * 0.0428% (0.28 1.00 0.02 0.02) = 0.000% HD3 PRO 58 - HD1 TRP 49 15.97 +/- 1.98 0.026% * 0.0475% (0.31 1.00 0.02 0.02) = 0.000% HA ILE 119 - HD1 TRP 49 23.82 +/- 1.78 0.002% * 0.1117% (0.73 1.00 0.02 0.02) = 0.000% HA THR 118 - HD1 TRP 49 24.73 +/- 1.74 0.002% * 0.0871% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 112 (3.15, 7.35, 128.88 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 3.75, residual support = 77.0: O T HB3 TRP 49 - HD1 TRP 49 3.01 +/- 0.33 99.995% * 99.9191% (0.90 10.00 3.75 76.98) = 100.000% kept HB3 PHE 59 - HD1 TRP 49 18.00 +/- 2.00 0.005% * 0.0809% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.02 A, kept. Peak 113 (0.38, 7.35, 128.88 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 2.62, residual support = 15.0: QB ALA 47 - HD1 TRP 49 3.21 +/- 1.14 99.979% * 98.6053% (0.84 2.62 15.02) = 100.000% kept QG1 VAL 42 - HD1 TRP 49 16.77 +/- 1.34 0.010% * 0.6535% (0.73 0.02 0.02) = 0.000% QB ALA 64 - HD1 TRP 49 17.75 +/- 1.70 0.007% * 0.4035% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 112 - HD1 TRP 49 18.89 +/- 2.42 0.005% * 0.3378% (0.38 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.03 A, kept. Peak 118 (1.84, 7.49, 115.54 ppm): 13 chemical-shift based assignments, quality = 0.683, support = 0.684, residual support = 1.57: HB3 PRO 52 - HZ2 TRP 49 9.44 +/- 4.03 34.151% * 54.1468% (0.87 1.00 0.75 2.39) = 55.913% kept HB3 GLN 90 - HZ2 TRP 49 5.76 +/- 2.49 64.985% * 22.4259% (0.45 1.00 0.60 0.54) = 44.066% kept QB LYS+ 81 - HZ2 TRP 49 10.74 +/- 2.15 0.542% * 0.6247% (0.38 1.00 0.02 0.02) = 0.010% HG2 ARG+ 54 - HZ2 TRP 49 13.06 +/- 2.63 0.264% * 1.1434% (0.69 1.00 0.02 0.02) = 0.009% QB LYS+ 106 - HZ2 TRP 49 15.83 +/- 1.14 0.038% * 0.5678% (0.34 1.00 0.02 0.02) = 0.001% T HG LEU 123 - HZ2 TRP 49 28.76 +/- 1.98 0.001% * 14.4391% (0.87 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HZ2 TRP 49 23.01 +/- 1.41 0.004% * 1.0768% (0.65 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HZ2 TRP 49 22.86 +/- 0.92 0.004% * 1.0096% (0.61 1.00 0.02 0.02) = 0.000% HB ILE 103 - HZ2 TRP 49 23.74 +/- 1.11 0.003% * 1.2087% (0.73 1.00 0.02 0.02) = 0.000% HB VAL 41 - HZ2 TRP 49 23.92 +/- 0.87 0.003% * 0.7463% (0.45 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HZ2 TRP 49 25.17 +/- 0.60 0.002% * 0.8758% (0.53 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HZ2 TRP 49 23.96 +/- 1.70 0.003% * 0.4628% (0.28 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HZ2 TRP 49 30.81 +/- 2.15 0.001% * 1.2721% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.07 A, kept. Peak 119 (0.38, 7.49, 115.54 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 2.03, residual support = 15.0: QB ALA 47 - HZ2 TRP 49 4.14 +/- 0.32 99.933% * 98.0051% (0.69 2.03 15.02) = 100.000% kept QG1 VAL 42 - HZ2 TRP 49 16.64 +/- 1.02 0.026% * 0.7942% (0.57 0.02 0.02) = 0.000% QB ALA 64 - HZ2 TRP 49 18.83 +/- 1.43 0.014% * 0.8509% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 112 - HZ2 TRP 49 18.34 +/- 3.02 0.027% * 0.3498% (0.25 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.16 A, kept. Peak 120 (2.30, 7.18, 125.21 ppm): 10 chemical-shift based assignments, quality = 0.413, support = 0.65, residual support = 2.06: HG2 PRO 52 - HH2 TRP 49 7.11 +/- 2.58 29.939% * 73.0242% (0.34 0.75 2.39) = 86.314% kept HG2 MET 92 - HH2 TRP 49 5.05 +/- 0.92 69.875% * 4.9520% (0.87 0.02 0.02) = 13.661% kept HB2 GLU- 79 - HH2 TRP 49 15.09 +/- 1.38 0.090% * 4.1454% (0.73 0.02 0.02) = 0.015% QG GLU- 114 - HH2 TRP 49 15.57 +/- 1.30 0.050% * 4.5712% (0.80 0.02 0.02) = 0.009% HB2 ASP- 44 - HH2 TRP 49 16.60 +/- 0.60 0.038% * 0.9998% (0.18 0.02 0.02) = 0.002% QG GLU- 15 - HH2 TRP 49 27.52 +/- 1.10 0.002% * 1.4235% (0.25 0.02 0.02) = 0.000% HG3 GLU- 25 - HH2 TRP 49 27.64 +/- 1.87 0.002% * 1.1298% (0.20 0.02 0.02) = 0.000% HG3 GLU- 36 - HH2 TRP 49 34.75 +/- 1.15 0.000% * 4.9520% (0.87 0.02 0.02) = 0.000% QG GLU- 14 - HH2 TRP 49 27.14 +/- 1.43 0.002% * 0.8808% (0.15 0.02 0.02) = 0.000% QB MET 11 - HH2 TRP 49 35.98 +/- 2.84 0.000% * 3.9214% (0.69 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 1 structures by 0.15 A, kept. Peak 121 (1.84, 7.18, 125.21 ppm): 13 chemical-shift based assignments, quality = 0.757, support = 1.67, residual support = 1.9: HB3 PRO 52 - HH2 TRP 49 8.71 +/- 3.41 34.777% * 79.0746% (0.87 2.00 2.39) = 73.654% kept HB3 GLN 90 - HH2 TRP 49 6.51 +/- 3.18 64.644% * 15.2124% (0.45 0.74 0.54) = 26.339% kept HG2 ARG+ 54 - HH2 TRP 49 13.04 +/- 2.33 0.239% * 0.6262% (0.69 0.02 0.02) = 0.004% QB LYS+ 81 - HH2 TRP 49 12.45 +/- 2.18 0.273% * 0.3421% (0.38 0.02 0.02) = 0.003% QB LYS+ 106 - HH2 TRP 49 15.97 +/- 0.89 0.044% * 0.3110% (0.34 0.02 0.02) = 0.000% HB3 ASP- 105 - HH2 TRP 49 23.15 +/- 0.91 0.004% * 0.5897% (0.65 0.02 0.02) = 0.000% HB ILE 103 - HH2 TRP 49 24.16 +/- 1.69 0.004% * 0.6620% (0.73 0.02 0.02) = 0.000% HG12 ILE 103 - HH2 TRP 49 23.47 +/- 1.58 0.005% * 0.5529% (0.61 0.02 0.02) = 0.000% HB VAL 41 - HH2 TRP 49 24.89 +/- 0.99 0.003% * 0.4087% (0.45 0.02 0.02) = 0.000% QB LYS+ 33 - HH2 TRP 49 26.47 +/- 0.81 0.002% * 0.4796% (0.53 0.02 0.02) = 0.000% HG LEU 123 - HH2 TRP 49 28.93 +/- 1.31 0.001% * 0.7907% (0.87 0.02 0.02) = 0.000% QB LYS+ 66 - HH2 TRP 49 24.34 +/- 1.15 0.003% * 0.2535% (0.28 0.02 0.02) = 0.000% HG3 PRO 68 - HH2 TRP 49 31.55 +/- 1.73 0.001% * 0.6967% (0.76 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.13 A, kept. Peak 122 (3.36, 7.32, 132.31 ppm): 5 chemical-shift based assignments, quality = 0.249, support = 2.24, residual support = 19.1: O QB PHE 55 - QD PHE 55 2.14 +/- 0.01 99.828% * 94.0051% (0.25 2.24 19.13) = 99.997% kept HD2 ARG+ 54 - QD PHE 55 6.82 +/- 0.45 0.105% * 2.0400% (0.61 0.02 2.34) = 0.002% HB3 CYS 53 - QD PHE 55 8.15 +/- 0.60 0.039% * 1.7696% (0.53 0.02 0.02) = 0.001% HD3 PRO 93 - QD PHE 55 8.78 +/- 1.00 0.029% * 1.1473% (0.34 0.02 0.02) = 0.000% HD3 PRO 68 - QD PHE 55 18.52 +/- 1.04 0.000% * 1.0381% (0.31 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 123 (4.46, 7.32, 132.31 ppm): 6 chemical-shift based assignments, quality = 0.845, support = 1.73, residual support = 18.0: HA PHE 55 - QD PHE 55 3.08 +/- 0.17 94.208% * 47.8955% (0.84 1.74 19.13) = 93.951% kept HA ALA 110 - QD PHE 55 5.36 +/- 0.73 5.704% * 50.9325% (1.00 1.55 0.55) = 6.049% kept HA VAL 107 - QD PHE 55 10.47 +/- 0.60 0.068% * 0.2248% (0.34 0.02 0.02) = 0.000% HA GLN 90 - QD PHE 55 17.26 +/- 1.02 0.003% * 0.6361% (0.97 0.02 0.02) = 0.000% HA ALA 91 - QD PHE 55 13.98 +/- 1.08 0.013% * 0.1467% (0.22 0.02 0.02) = 0.000% HA VAL 42 - QD PHE 55 16.79 +/- 0.68 0.004% * 0.1644% (0.25 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 124 (1.43, 7.32, 132.31 ppm): 14 chemical-shift based assignments, quality = 0.799, support = 0.467, residual support = 0.552: QB ALA 110 - QD PHE 55 3.94 +/- 0.51 92.278% * 51.0380% (0.80 1.00 0.47 0.55) = 99.749% kept HB3 LEU 115 - QD PHE 55 6.72 +/- 0.76 6.558% * 0.8396% (0.31 1.00 0.02 0.02) = 0.117% T QG LYS+ 66 - QD PHE 55 12.43 +/- 1.14 0.148% * 25.7325% (0.95 10.00 0.02 0.02) = 0.080% QB ALA 61 - QD PHE 55 9.10 +/- 0.81 0.881% * 2.6252% (0.97 1.00 0.02 0.02) = 0.049% T HG LEU 67 - QD PHE 55 18.06 +/- 1.69 0.015% * 6.0562% (0.22 10.00 0.02 0.02) = 0.002% HB3 LEU 67 - QD PHE 55 18.26 +/- 1.18 0.013% * 2.7203% (1.00 1.00 0.02 0.02) = 0.001% HD3 LYS+ 121 - QD PHE 55 14.91 +/- 0.71 0.039% * 0.5383% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 73 - QD PHE 55 18.67 +/- 0.80 0.010% * 2.1782% (0.80 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD PHE 55 15.63 +/- 1.13 0.032% * 0.4764% (0.18 1.00 0.02 0.02) = 0.000% HG LEU 80 - QD PHE 55 20.56 +/- 1.14 0.005% * 2.2721% (0.84 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD PHE 55 20.80 +/- 0.92 0.005% * 1.9753% (0.73 1.00 0.02 0.02) = 0.000% HG LEU 40 - QD PHE 55 19.23 +/- 0.79 0.008% * 0.8396% (0.31 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QD PHE 55 19.56 +/- 1.33 0.007% * 0.8396% (0.31 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD PHE 55 25.19 +/- 1.32 0.002% * 1.8686% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 3 structures by 0.22 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 = 0.861, support = 0.0198, residual support = 0.0198: QD2 LEU 115 - QD PHE 55 4.73 +/- 0.27 97.080% * 6.9139% (0.87 1.00 0.02 0.02) = 96.936% kept QD1 LEU 63 - QD PHE 55 9.34 +/- 0.49 1.776% * 7.9528% (1.00 1.00 0.02 0.02) = 2.040% kept QD2 LEU 63 - QD PHE 55 10.48 +/- 0.75 0.967% * 4.1935% (0.53 1.00 0.02 0.02) = 0.586% T QD2 LEU 80 - QD PHE 55 17.98 +/- 0.64 0.035% * 66.5753% (0.84 10.00 0.02 0.02) = 0.334% QD1 LEU 73 - QD PHE 55 16.84 +/- 0.82 0.052% * 7.9528% (1.00 1.00 0.02 0.02) = 0.060% QD1 LEU 104 - QD PHE 55 16.99 +/- 0.46 0.050% * 4.8344% (0.61 1.00 0.02 0.02) = 0.035% QG1 VAL 83 - QD PHE 55 17.61 +/- 0.72 0.039% * 1.5774% (0.20 1.00 0.02 0.02) = 0.009% Distance limit 4.10 A violated in 10 structures by 0.62 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 3.66 +/- 0.89 99.946% * 72.5341% (0.99 0.02 0.02) = 99.980% kept HB3 TRP 49 - QE PHE 95 14.57 +/- 0.54 0.054% * 27.4659% (0.38 0.02 0.02) = 0.020% Distance limit 4.04 A violated in 4 structures by 0.19 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 = 0.284, support = 2.77, residual support = 44.2: HB VAL 107 - QE PHE 95 4.37 +/- 0.40 81.272% * 72.1267% (0.28 1.00 2.86 45.57) = 96.990% kept T QE LYS+ 112 - QE PHE 95 6.49 +/- 0.66 9.779% * 12.4658% (0.69 10.00 0.02 0.02) = 2.017% kept T HB3 ASP- 62 - QE PHE 95 7.30 +/- 0.72 5.478% * 10.2744% (0.57 10.00 0.02 0.02) = 0.931% HB3 PHE 45 - QE PHE 95 7.86 +/- 0.39 2.689% * 1.2466% (0.69 1.00 0.02 1.89) = 0.055% HG3 MET 96 - QE PHE 95 9.88 +/- 0.37 0.720% * 0.3591% (0.20 1.00 0.02 11.99) = 0.004% HB3 ASP- 86 - QE PHE 95 15.32 +/- 0.56 0.047% * 1.7167% (0.95 1.00 0.02 0.02) = 0.001% HG2 GLU- 29 - QE PHE 95 19.41 +/- 1.27 0.014% * 1.8107% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.06 A, kept. Peak 129 (1.70, 7.33, 131.79 ppm): 10 chemical-shift based assignments, quality = 0.526, support = 0.696, residual support = 1.02: QG1 ILE 56 - QE PHE 95 1.93 +/- 0.46 99.401% * 75.8585% (0.53 0.70 1.02) = 99.984% kept HG3 PRO 93 - QE PHE 95 6.45 +/- 0.77 0.449% * 1.5545% (0.38 0.02 0.02) = 0.009% HB3 MET 92 - QE PHE 95 8.66 +/- 1.07 0.084% * 3.3165% (0.80 0.02 0.02) = 0.004% HB2 LEU 73 - QE PHE 95 9.06 +/- 0.86 0.023% * 3.8234% (0.92 0.02 0.02) = 0.001% QD LYS+ 106 - QE PHE 95 9.60 +/- 0.40 0.016% * 4.1326% (1.00 0.02 0.02) = 0.001% HD2 LYS+ 111 - QE PHE 95 9.92 +/- 0.73 0.020% * 2.8450% (0.69 0.02 0.02) = 0.001% QD LYS+ 99 - QE PHE 95 13.99 +/- 0.83 0.002% * 4.1418% (1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE PHE 95 13.39 +/- 0.70 0.003% * 1.7028% (0.41 0.02 0.02) = 0.000% HB3 LYS+ 99 - QE PHE 95 14.70 +/- 0.95 0.001% * 1.7028% (0.41 0.02 0.02) = 0.000% QD LYS+ 102 - QE PHE 95 16.61 +/- 1.01 0.001% * 0.9221% (0.22 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 130 (1.17, 7.33, 131.79 ppm): 6 chemical-shift based assignments, quality = 0.687, support = 2.61, residual support = 45.6: QG2 VAL 107 - QE PHE 95 3.01 +/- 0.56 97.212% * 96.0347% (0.69 1.00 2.61 45.57) = 99.986% kept QG2 THR 94 - QE PHE 95 5.94 +/- 0.36 2.239% * 0.3650% (0.34 1.00 0.02 14.21) = 0.009% T QB ALA 20 - QE PHE 95 9.80 +/- 0.75 0.183% * 1.6511% (0.15 10.00 0.02 0.02) = 0.003% HB3 LYS+ 112 - QE PHE 95 8.63 +/- 0.67 0.283% * 0.4016% (0.38 1.00 0.02 0.02) = 0.001% HG13 ILE 103 - QE PHE 95 12.06 +/- 0.50 0.051% * 1.0677% (1.00 1.00 0.02 0.02) = 0.001% HG2 LYS+ 121 - QE PHE 95 12.37 +/- 0.49 0.033% * 0.4798% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.01 A, kept. Peak 131 (0.58, 7.33, 131.79 ppm): 7 chemical-shift based assignments, quality = 0.973, support = 1.14, residual support = 3.93: QD1 LEU 63 - QE PHE 95 3.51 +/- 0.81 76.029% * 49.5545% (1.00 1.00 1.20 4.33) = 87.092% kept QD2 LEU 115 - QE PHE 95 4.91 +/- 0.59 17.188% * 26.9173% (0.87 1.00 0.75 0.67) = 10.695% kept QD2 LEU 63 - QE PHE 95 5.65 +/- 0.68 6.281% * 15.1251% (0.53 1.00 0.69 4.33) = 2.196% kept T QD2 LEU 80 - QE PHE 95 11.98 +/- 0.75 0.067% * 6.9118% (0.84 10.00 0.02 0.02) = 0.011% QD1 LEU 73 - QE PHE 95 9.47 +/- 0.69 0.279% * 0.8257% (1.00 1.00 0.02 0.02) = 0.005% QD1 LEU 104 - QE PHE 95 11.62 +/- 0.52 0.068% * 0.5019% (0.61 1.00 0.02 0.02) = 0.001% QG1 VAL 83 - QE PHE 95 11.42 +/- 0.51 0.088% * 0.1638% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.02 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 = 0.339, support = 0.353, residual support = 0.669: T QD1 LEU 115 - QE PHE 95 3.52 +/- 0.57 94.237% * 90.3990% (0.34 10.00 0.35 0.67) = 99.521% kept QB ALA 64 - QE PHE 95 6.62 +/- 0.69 4.362% * 9.3049% (0.57 1.00 0.22 0.02) = 0.474% QG1 VAL 75 - QE PHE 95 8.06 +/- 0.89 1.401% * 0.2961% (0.20 1.00 0.02 0.02) = 0.005% Distance limit 4.08 A violated in 0 structures by 0.04 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 133 (7.62, 7.29, 132.36 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 1.12, residual support = 69.8: O QE PHE 60 - QD PHE 60 2.23 +/- 0.00 99.354% * 96.3429% (0.84 1.12 69.81) = 99.998% kept HN LEU 63 - QD PHE 60 5.27 +/- 0.41 0.642% * 0.3175% (0.15 0.02 11.55) = 0.002% HZ2 TRP 87 - QD PHE 60 13.10 +/- 0.54 0.003% * 1.8454% (0.90 0.02 0.02) = 0.000% HD21 ASN 28 - QD PHE 60 15.12 +/- 0.65 0.001% * 1.4942% (0.73 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 134 (2.96, 7.29, 132.36 ppm): 7 chemical-shift based assignments, quality = 0.726, support = 3.8, residual support = 69.8: O T HB3 PHE 60 - QD PHE 60 2.58 +/- 0.18 99.795% * 99.7227% (0.73 10.00 3.80 69.81) = 100.000% kept QE LYS+ 65 - QD PHE 60 8.14 +/- 0.90 0.152% * 0.0241% (0.18 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - QD PHE 60 11.84 +/- 1.28 0.013% * 0.0723% (0.53 1.00 0.02 0.02) = 0.000% HB2 PHE 97 - QD PHE 60 10.59 +/- 1.09 0.025% * 0.0212% (0.15 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - QD PHE 60 11.98 +/- 0.66 0.012% * 0.0186% (0.14 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - QD PHE 60 17.18 +/- 1.10 0.001% * 0.0943% (0.69 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - QD PHE 60 15.17 +/- 0.39 0.003% * 0.0468% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 138 (0.79, 7.29, 132.36 ppm): 5 chemical-shift based assignments, quality = 0.92, support = 0.0199, residual support = 0.542: QD1 ILE 56 - QD PHE 60 5.71 +/- 1.42 58.651% * 20.0170% (0.99 1.00 0.02 0.02) = 62.366% kept QD2 LEU 73 - QD PHE 60 6.37 +/- 1.21 40.050% * 16.8689% (0.84 1.00 0.02 1.47) = 35.889% kept T QG1 VAL 41 - QD PHE 60 11.21 +/- 0.78 0.691% * 35.3689% (0.18 10.00 0.02 0.02) = 1.297% kept HG LEU 31 - QD PHE 60 12.44 +/- 1.05 0.390% * 13.8726% (0.69 1.00 0.02 0.02) = 0.287% HG3 LYS+ 121 - QD PHE 60 13.49 +/- 1.02 0.219% * 13.8726% (0.69 1.00 0.02 0.02) = 0.161% Distance limit 3.68 A violated in 18 structures by 0.99 A, eliminated. Peak unassigned. Peak 139 (0.40, 7.29, 132.36 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 1.67, residual support = 2.69: QB ALA 64 - QD PHE 60 3.93 +/- 0.25 100.000% *100.0000% (0.95 1.67 2.69) = 100.000% kept Distance limit 3.62 A violated in 2 structures by 0.34 A, kept. Peak 140 (8.40, 7.13, 131.79 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 4.1, residual support = 62.6: HN PHE 97 - QD PHE 97 3.52 +/- 0.32 99.442% * 99.3274% (0.97 4.10 62.61) = 99.997% kept HN LEU 115 - QD PHE 97 8.67 +/- 0.28 0.497% * 0.4851% (0.97 0.02 0.02) = 0.002% HN ASP- 113 - QD PHE 97 12.30 +/- 0.23 0.059% * 0.0995% (0.20 0.02 0.02) = 0.000% HN ALA 12 - QD PHE 97 23.54 +/- 1.68 0.001% * 0.0880% (0.18 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 141 (3.70, 7.13, 131.79 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 0.0199, residual support = 0.0199: HA THR 118 - QD PHE 97 4.85 +/- 0.27 75.942% * 16.5844% (0.61 0.02 0.02) = 71.872% kept HA ILE 119 - QD PHE 97 6.04 +/- 0.56 23.156% * 20.8964% (0.76 0.02 0.02) = 27.612% kept HD3 PRO 58 - QD PHE 97 12.00 +/- 0.65 0.371% * 7.6024% (0.28 0.02 0.02) = 0.161% HA VAL 75 - QD PHE 97 13.32 +/- 0.67 0.191% * 14.3858% (0.53 0.02 0.02) = 0.157% HA2 GLY 109 - QD PHE 97 12.77 +/- 0.36 0.234% * 8.4394% (0.31 0.02 0.02) = 0.113% HA ALA 84 - QD PHE 97 14.87 +/- 0.59 0.095% * 13.3093% (0.49 0.02 0.02) = 0.072% HB2 TRP 49 - QD PHE 97 21.14 +/- 0.89 0.012% * 18.7822% (0.69 0.02 0.02) = 0.013% Distance limit 3.94 A violated in 14 structures by 0.69 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 2.30 +/- 0.03 99.362% * 99.6874% (0.90 10.00 2.44 62.61) = 100.000% kept QE LYS+ 106 - QD PHE 97 6.71 +/- 0.85 0.288% * 0.1051% (0.95 1.00 0.02 10.40) = 0.000% QE LYS+ 99 - QD PHE 97 6.60 +/- 1.18 0.326% * 0.0220% (0.20 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - QD PHE 97 9.76 +/- 1.09 0.023% * 0.0890% (0.80 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - QD PHE 97 14.47 +/- 0.65 0.002% * 0.0964% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 143 (2.36, 7.13, 131.79 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.74, residual support = 62.6: O T HB3 PHE 97 - QD PHE 97 2.66 +/- 0.08 99.951% * 99.7112% (1.00 10.00 2.74 62.61) = 100.000% kept HB2 GLN 116 - QD PHE 97 10.93 +/- 0.18 0.021% * 0.0962% (0.97 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - QD PHE 97 11.36 +/- 0.83 0.017% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - QD PHE 97 12.47 +/- 0.64 0.010% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% QG GLU- 79 - QD PHE 97 17.60 +/- 0.69 0.001% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.82 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 3.98 +/- 0.16 96.707% * 93.5561% (0.84 0.99 2.48) = 99.964% kept HG13 ILE 119 - QD PHE 97 7.59 +/- 0.96 2.948% * 0.9329% (0.41 0.02 0.02) = 0.030% HB3 LEU 31 - QD PHE 97 10.97 +/- 0.55 0.243% * 1.0174% (0.45 0.02 0.02) = 0.003% HD3 LYS+ 112 - QD PHE 97 13.49 +/- 0.78 0.071% * 2.2243% (0.98 0.02 0.02) = 0.002% QG1 VAL 24 - QD PHE 97 15.58 +/- 0.88 0.030% * 2.2693% (1.00 0.02 0.02) = 0.001% Distance limit 3.70 A violated in 0 structures by 0.28 A, kept. Peak 145 (1.02, 7.13, 131.79 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 3.3, residual support = 18.8: HB2 LEU 104 - QD PHE 97 4.05 +/- 0.21 93.668% * 98.1982% (0.69 3.30 18.80) = 99.957% kept QD1 ILE 119 - QD PHE 97 7.33 +/- 0.46 2.943% * 0.8200% (0.95 0.02 0.02) = 0.026% QG2 VAL 108 - QD PHE 97 7.21 +/- 0.35 3.190% * 0.4561% (0.53 0.02 0.02) = 0.016% HB VAL 75 - QD PHE 97 11.67 +/- 1.00 0.199% * 0.5258% (0.61 0.02 0.02) = 0.001% Distance limit 3.85 A violated in 0 structures by 0.24 A, kept. Peak 146 (0.20, 7.13, 131.79 ppm): 2 chemical-shift based assignments, quality = 0.211, support = 0.02, residual support = 0.02: QG2 THR 118 - QD PHE 97 2.39 +/- 0.37 94.508% * 36.7154% (0.20 0.02 0.02) = 90.895% kept QG2 VAL 70 - QD PHE 97 4.13 +/- 0.85 5.492% * 63.2846% (0.34 0.02 0.02) = 9.105% kept Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 147 (0.40, 7.13, 131.79 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 0.0198, residual support = 0.0198: QB ALA 64 - QD PHE 97 8.32 +/- 0.61 95.309% * 85.0969% (1.00 0.02 0.02) = 99.145% kept QB ALA 47 - QD PHE 97 13.89 +/- 0.60 4.691% * 14.9031% (0.18 0.02 0.02) = 0.855% Distance limit 4.29 A violated in 20 structures by 4.03 A, eliminated. Peak unassigned. Peak 148 (8.40, 7.19, 131.79 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 2.14, residual support = 24.4: HN LEU 115 - QD PHE 59 4.83 +/- 0.24 92.551% * 98.7226% (0.97 2.14 24.42) = 99.964% kept HN PHE 97 - QD PHE 59 9.00 +/- 0.64 2.550% * 0.9213% (0.97 0.02 0.02) = 0.026% HN ASP- 113 - QD PHE 59 7.95 +/- 0.28 4.890% * 0.1889% (0.20 0.02 0.02) = 0.010% HN ALA 12 - QD PHE 59 23.78 +/- 1.57 0.008% * 0.1672% (0.18 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 4 structures by 0.37 A, kept. Peak 149 (4.37, 7.19, 131.79 ppm): 7 chemical-shift based assignments, quality = 0.607, support = 2.4, residual support = 55.2: HA PHE 59 - QD PHE 59 2.29 +/- 0.59 97.462% * 67.4724% (0.61 2.41 55.64) = 98.953% kept HA ILE 56 - QD PHE 59 4.90 +/- 0.73 2.340% * 29.6774% (0.61 1.06 17.57) = 1.045% kept HA ASP- 113 - QD PHE 59 8.36 +/- 0.46 0.164% * 0.9214% (1.00 0.02 0.02) = 0.002% HA LEU 123 - QD PHE 59 10.08 +/- 0.64 0.028% * 0.4495% (0.49 0.02 0.02) = 0.000% HA LYS+ 99 - QD PHE 59 14.15 +/- 0.66 0.004% * 0.7394% (0.80 0.02 0.02) = 0.000% HA ASN 35 - QD PHE 59 18.82 +/- 0.74 0.001% * 0.5974% (0.65 0.02 0.02) = 0.000% HA TRP 87 - QD PHE 59 16.61 +/- 0.50 0.002% * 0.1425% (0.15 0.02 0.02) = 0.000% Distance limit 4.01 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 = 1.48, residual support = 16.8: T HA ILE 119 - QD PHE 59 4.02 +/- 0.20 94.477% * 66.4676% (1.00 10.00 1.50 17.04) = 97.513% kept T HA THR 118 - QD PHE 59 6.70 +/- 0.32 4.810% * 33.2897% (0.95 10.00 0.79 5.75) = 2.487% kept HA2 GLY 109 - QD PHE 59 9.59 +/- 0.75 0.577% * 0.0610% (0.69 1.00 0.02 0.02) = 0.001% HA ALA 84 - QD PHE 59 15.36 +/- 0.58 0.032% * 0.0770% (0.87 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - QD PHE 59 16.71 +/- 0.70 0.020% * 0.0871% (0.98 1.00 0.02 0.02) = 0.000% HA VAL 75 - QD PHE 59 13.11 +/- 0.50 0.085% * 0.0176% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.01 A, kept. Peak 151 (3.32, 7.19, 131.79 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 2.44, residual support = 55.6: O HB2 PHE 59 - QD PHE 59 2.45 +/- 0.12 99.799% * 97.5743% (0.97 2.44 55.64) = 99.999% kept QB PHE 55 - QD PHE 59 7.76 +/- 0.65 0.116% * 0.6345% (0.76 0.02 0.02) = 0.001% HD3 PRO 68 - QD PHE 59 10.75 +/- 1.42 0.025% * 0.5703% (0.69 0.02 0.02) = 0.000% HB3 CYS 53 - QD PHE 59 9.45 +/- 0.78 0.033% * 0.3722% (0.45 0.02 0.02) = 0.000% HD3 PRO 93 - QD PHE 59 10.26 +/- 0.69 0.020% * 0.5371% (0.65 0.02 0.02) = 0.000% HD2 ARG+ 54 - QD PHE 59 12.60 +/- 0.73 0.006% * 0.3116% (0.38 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 152 (3.17, 7.19, 131.79 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 2.86, residual support = 55.6: O HB3 PHE 59 - QD PHE 59 2.64 +/- 0.13 99.999% * 99.7768% (0.97 2.86 55.64) = 100.000% kept HB3 TRP 49 - QD PHE 59 17.35 +/- 0.63 0.001% * 0.2232% (0.31 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 153 (2.35, 7.19, 131.79 ppm): 5 chemical-shift based assignments, quality = 0.906, support = 0.02, residual support = 27.7: HB2 PRO 58 - QD PHE 59 5.75 +/- 0.50 65.190% * 31.0944% (0.99 0.02 37.69) = 73.586% kept HB2 GLN 116 - QD PHE 59 6.67 +/- 0.67 30.298% * 20.2947% (0.65 0.02 0.02) = 22.322% kept HB3 PHE 97 - QD PHE 59 8.98 +/- 0.58 4.448% * 25.1208% (0.80 0.02 0.02) = 4.056% kept HB2 GLU- 100 - QD PHE 59 18.53 +/- 0.67 0.055% * 16.5055% (0.53 0.02 0.02) = 0.033% HG3 GLU- 25 - QD PHE 59 24.70 +/- 0.49 0.010% * 6.9845% (0.22 0.02 0.02) = 0.002% Distance limit 4.12 A violated in 20 structures by 1.15 A, eliminated. Peak unassigned. Peak 154 (1.72, 7.19, 131.79 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 1.74, residual support = 17.6: T QG1 ILE 56 - QD PHE 59 3.04 +/- 0.58 99.696% * 99.6774% (0.97 10.00 1.74 17.57) = 100.000% kept QD LYS+ 106 - QD PHE 59 9.59 +/- 0.73 0.185% * 0.0406% (0.34 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD PHE 59 13.76 +/- 0.90 0.021% * 0.1186% (1.00 1.00 0.02 0.02) = 0.000% HB ILE 89 - QD PHE 59 14.29 +/- 0.60 0.015% * 0.0952% (0.80 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - QD PHE 59 12.77 +/- 0.70 0.031% * 0.0446% (0.38 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QD PHE 59 11.75 +/- 0.50 0.052% * 0.0235% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 155 (1.44, 7.19, 131.79 ppm): 13 chemical-shift based assignments, quality = 0.616, support = 2.26, residual support = 24.4: HB3 LEU 115 - QD PHE 59 2.35 +/- 0.43 81.780% * 70.4742% (0.65 2.22 24.42) = 93.829% kept HG LEU 115 - QD PHE 59 3.85 +/- 0.97 16.763% * 22.5612% (0.15 2.98 24.42) = 6.157% kept QG LYS+ 66 - QD PHE 59 6.44 +/- 0.79 0.273% * 0.9483% (0.97 0.02 0.02) = 0.004% QB ALA 110 - QD PHE 59 6.32 +/- 0.99 0.574% * 0.4405% (0.45 0.02 0.02) = 0.004% QB ALA 61 - QD PHE 59 6.39 +/- 0.29 0.360% * 0.6750% (0.69 0.02 0.56) = 0.004% HG LEU 67 - QD PHE 59 10.21 +/- 1.84 0.048% * 0.5170% (0.53 0.02 0.02) = 0.000% QB ALA 120 - QD PHE 59 7.29 +/- 0.22 0.160% * 0.1516% (0.15 0.02 0.02) = 0.000% HB3 LEU 67 - QD PHE 59 10.32 +/- 1.12 0.021% * 0.8207% (0.84 0.02 0.02) = 0.000% HG LEU 40 - QD PHE 59 10.88 +/- 0.77 0.011% * 0.6357% (0.65 0.02 0.02) = 0.000% HG LEU 73 - QD PHE 59 11.82 +/- 0.56 0.006% * 0.9804% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD PHE 59 17.85 +/- 1.19 0.001% * 0.9483% (0.97 0.02 0.02) = 0.000% HG12 ILE 19 - QD PHE 59 14.79 +/- 0.48 0.002% * 0.3688% (0.38 0.02 0.02) = 0.000% HG LEU 80 - QD PHE 59 16.63 +/- 0.89 0.001% * 0.4783% (0.49 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 156 (1.10, 7.19, 131.79 ppm): 5 chemical-shift based assignments, quality = 0.484, support = 2.21, residual support = 14.4: T HG13 ILE 119 - QD PHE 59 2.88 +/- 0.59 73.282% * 62.9226% (0.41 10.00 2.55 17.04) = 82.785% kept T QG1 VAL 107 - QD PHE 59 3.61 +/- 0.30 26.121% * 36.7057% (0.84 10.00 0.57 1.79) = 17.214% kept HD3 LYS+ 112 - QD PHE 59 7.42 +/- 0.90 0.591% * 0.1500% (0.98 1.00 0.02 0.02) = 0.002% QG1 VAL 24 - QD PHE 59 17.04 +/- 0.90 0.002% * 0.1531% (1.00 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - QD PHE 59 16.20 +/- 0.93 0.003% * 0.0686% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 157 (0.82, 7.19, 131.79 ppm): 3 chemical-shift based assignments, quality = 0.859, support = 0.02, residual support = 0.02: QD2 LEU 123 - QD PHE 59 8.33 +/- 0.53 59.950% * 60.0043% (0.98 0.02 0.02) = 80.574% kept HG3 LYS+ 121 - QD PHE 59 9.32 +/- 0.35 31.169% * 22.9752% (0.38 0.02 0.02) = 16.040% kept HB3 LEU 104 - QD PHE 59 11.51 +/- 0.50 8.881% * 17.0205% (0.28 0.02 0.02) = 3.386% kept Distance limit 4.29 A violated in 20 structures by 3.32 A, eliminated. Peak unassigned. Peak 158 (0.59, 7.19, 131.79 ppm): 7 chemical-shift based assignments, quality = 0.956, support = 3.28, residual support = 18.4: QD2 LEU 115 - QD PHE 59 3.01 +/- 0.81 38.877% * 74.9854% (0.98 4.01 24.42) = 74.249% kept QD1 LEU 63 - QD PHE 59 2.79 +/- 0.34 45.424% * 21.4143% (0.92 1.22 1.22) = 24.775% kept QD2 LEU 63 - QD PHE 59 3.40 +/- 0.65 15.674% * 2.4436% (0.34 0.38 1.22) = 0.976% QD1 LEU 104 - QD PHE 59 10.40 +/- 0.46 0.013% * 0.3057% (0.80 0.02 0.02) = 0.000% QD1 LEU 73 - QD PHE 59 11.35 +/- 0.62 0.008% * 0.3524% (0.92 0.02 0.02) = 0.000% QD2 LEU 80 - QD PHE 59 14.62 +/- 0.54 0.002% * 0.3684% (0.97 0.02 0.02) = 0.000% QG1 VAL 83 - QD PHE 59 13.84 +/- 0.48 0.002% * 0.1302% (0.34 0.02 0.02) = 0.000% Distance limit 3.84 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 = 3.85, residual support = 24.4: T QD1 LEU 115 - QD PHE 59 2.91 +/- 0.54 98.824% * 99.9042% (0.84 10.00 3.85 24.42) = 100.000% kept QB ALA 64 - QD PHE 59 6.87 +/- 0.47 1.091% * 0.0185% (0.15 1.00 0.02 0.02) = 0.000% QG1 VAL 75 - QD PHE 59 10.69 +/- 0.89 0.085% * 0.0774% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.87 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 = 24.4: T HA LEU 115 - QE PHE 59 2.70 +/- 0.45 99.328% * 98.8229% (0.73 10.00 1.50 24.42) = 99.999% kept HA GLU- 114 - QE PHE 59 6.58 +/- 0.35 0.558% * 0.1811% (1.00 1.00 0.02 0.02) = 0.001% T HA ARG+ 54 - QE PHE 59 12.20 +/- 0.56 0.016% * 0.3591% (0.20 10.00 0.02 0.02) = 0.000% HA CYS 53 - QE PHE 59 9.64 +/- 0.83 0.086% * 0.0318% (0.18 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QE PHE 59 15.94 +/- 1.26 0.004% * 0.1779% (0.98 1.00 0.02 0.02) = 0.000% HA ALA 34 - QE PHE 59 15.24 +/- 0.60 0.004% * 0.1574% (0.87 1.00 0.02 0.02) = 0.000% HA ASN 28 - QE PHE 59 16.97 +/- 0.66 0.002% * 0.1246% (0.69 1.00 0.02 0.02) = 0.000% HA THR 26 - QE PHE 59 20.32 +/- 0.77 0.001% * 0.1453% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 161 (3.88, 7.26, 128.86 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 1.83, residual support = 5.75: T HB THR 118 - QE PHE 59 2.94 +/- 0.65 99.960% * 99.7408% (0.95 10.00 1.83 5.75) = 100.000% kept HA ILE 89 - QE PHE 59 14.25 +/- 0.80 0.017% * 0.0699% (0.61 1.00 0.02 0.02) = 0.000% HB THR 39 - QE PHE 59 14.61 +/- 0.58 0.013% * 0.0517% (0.45 1.00 0.02 0.02) = 0.000% HB3 SER 37 - QE PHE 59 17.50 +/- 0.66 0.004% * 0.0699% (0.61 1.00 0.02 0.02) = 0.000% QB SER 13 - QE PHE 59 18.93 +/- 0.98 0.003% * 0.0474% (0.41 1.00 0.02 0.02) = 0.000% HB3 SER 82 - QE PHE 59 19.92 +/- 0.83 0.002% * 0.0202% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.01 A, kept. Peak 162 (2.42, 7.26, 128.86 ppm): 7 chemical-shift based assignments, quality = 0.801, support = 0.99, residual support = 1.79: HB VAL 107 - QE PHE 59 2.42 +/- 0.66 98.888% * 92.0231% (0.80 0.99 1.79) = 99.986% kept QE LYS+ 112 - QE PHE 59 7.15 +/- 0.83 0.428% * 2.3170% (1.00 0.02 0.02) = 0.011% HB3 ASP- 62 - QE PHE 59 6.31 +/- 0.95 0.641% * 0.3143% (0.14 0.02 6.53) = 0.002% HB3 PHE 45 - QE PHE 59 10.94 +/- 0.90 0.038% * 2.3170% (1.00 0.02 0.02) = 0.001% HB3 ASP- 86 - QE PHE 59 17.04 +/- 1.02 0.002% * 1.0411% (0.45 0.02 0.02) = 0.000% HG2 GLU- 29 - QE PHE 59 21.03 +/- 1.14 0.001% * 1.4085% (0.61 0.02 0.02) = 0.000% QG GLN 32 - QE PHE 59 18.10 +/- 0.65 0.002% * 0.5790% (0.25 0.02 0.02) = 0.000% Distance limit 4.69 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 = 0.726, support = 3.93, residual support = 17.0: HG12 ILE 119 - QE PHE 59 2.52 +/- 0.72 99.412% * 95.9488% (0.73 3.93 17.04) = 99.996% kept HB2 ASP- 44 - QE PHE 59 7.64 +/- 1.13 0.381% * 0.6660% (0.99 0.02 0.02) = 0.003% HB3 PHE 72 - QE PHE 59 8.84 +/- 0.75 0.183% * 0.6704% (1.00 0.02 0.02) = 0.001% QG GLU- 15 - QE PHE 59 14.50 +/- 1.10 0.006% * 0.6356% (0.95 0.02 0.02) = 0.000% QG GLN 90 - QE PHE 59 15.94 +/- 1.16 0.004% * 0.6586% (0.98 0.02 0.02) = 0.000% QG GLU- 14 - QE PHE 59 16.89 +/- 0.96 0.003% * 0.6704% (1.00 0.02 0.02) = 0.000% HG3 MET 92 - QE PHE 59 13.35 +/- 1.02 0.010% * 0.1675% (0.25 0.02 0.02) = 0.000% HB2 GLU- 29 - QE PHE 59 20.21 +/- 0.84 0.001% * 0.2292% (0.34 0.02 0.02) = 0.000% QB MET 11 - QE PHE 59 22.78 +/- 2.19 0.000% * 0.3535% (0.53 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 164 (1.11, 7.26, 128.86 ppm): 6 chemical-shift based assignments, quality = 0.617, support = 2.41, residual support = 8.75: QG1 VAL 107 - QE PHE 59 2.10 +/- 0.28 81.344% * 21.0937% (0.53 1.38 1.79) = 54.380% kept HG13 ILE 119 - QE PHE 59 3.09 +/- 0.79 18.631% * 77.2589% (0.73 3.65 17.04) = 45.619% kept HD3 LYS+ 112 - QE PHE 59 8.81 +/- 1.13 0.021% * 0.5513% (0.95 0.02 0.02) = 0.000% HB3 LEU 31 - QE PHE 59 15.12 +/- 0.83 0.001% * 0.4454% (0.76 0.02 0.02) = 0.000% QB ALA 20 - QE PHE 59 12.93 +/- 0.69 0.002% * 0.1453% (0.25 0.02 0.02) = 0.000% QG1 VAL 24 - QE PHE 59 16.89 +/- 0.98 0.000% * 0.5055% (0.87 0.02 0.02) = 0.000% Distance limit 3.85 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 = 0.647, support = 1.45, residual support = 9.42: T QD1 LEU 63 - QE PHE 59 2.44 +/- 0.37 89.385% * 17.4340% (0.53 10.00 0.71 1.22) = 64.660% kept T QD2 LEU 115 - QE PHE 59 4.10 +/- 0.73 10.518% * 80.9720% (0.87 10.00 2.80 24.42) = 35.337% kept T QD1 LEU 104 - QE PHE 59 8.74 +/- 0.45 0.062% * 0.9314% (1.00 10.00 0.02 0.02) = 0.002% T QD1 LEU 73 - QE PHE 59 10.98 +/- 0.68 0.013% * 0.4911% (0.53 10.00 0.02 0.02) = 0.000% QG2 ILE 89 - QE PHE 59 10.39 +/- 0.67 0.016% * 0.0163% (0.18 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - QE PHE 59 13.52 +/- 0.55 0.004% * 0.0713% (0.76 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - QE PHE 59 14.61 +/- 0.78 0.002% * 0.0837% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 166 (0.42, 7.26, 128.86 ppm): 3 chemical-shift based assignments, quality = 0.448, support = 2.91, residual support = 23.9: QD1 LEU 115 - QE PHE 59 4.40 +/- 0.56 92.362% * 75.4295% (0.45 2.96 24.42) = 97.690% kept QB ALA 64 - QE PHE 59 7.44 +/- 0.65 6.780% * 24.2542% (0.45 0.95 0.02) = 2.306% kept QG1 VAL 75 - QE PHE 59 10.72 +/- 1.04 0.858% * 0.3164% (0.28 0.02 0.02) = 0.004% Distance limit 4.25 A violated in 4 structures by 0.27 A, kept. Peak 167 (0.24, 7.26, 128.86 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 2.13, residual support = 5.75: QG2 THR 118 - QE PHE 59 2.03 +/- 0.26 100.000% *100.0000% (0.80 2.13 5.75) = 100.000% kept Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 168 (7.28, 7.63, 131.92 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 1.12, residual support = 69.8: O QD PHE 60 - QE PHE 60 2.23 +/- 0.00 98.104% * 96.8509% (0.99 1.12 69.81) = 99.990% kept QE PHE 59 - QE PHE 60 7.02 +/- 2.02 1.876% * 0.4847% (0.28 0.02 16.40) = 0.010% HN LYS+ 66 - QE PHE 60 9.53 +/- 0.71 0.018% * 1.3322% (0.76 0.02 0.02) = 0.000% HN LYS+ 81 - QE PHE 60 13.89 +/- 0.76 0.002% * 1.3322% (0.76 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 169 (2.26, 7.63, 131.92 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 2.27, residual support = 5.95: HB3 PHE 72 - QE PHE 60 3.97 +/- 0.88 28.872% * 81.5426% (0.87 3.03 8.47) = 68.424% kept HB2 ASP- 44 - QE PHE 60 2.98 +/- 0.99 70.903% * 15.3211% (0.76 0.65 0.49) = 31.573% kept HG12 ILE 119 - QE PHE 60 9.87 +/- 1.23 0.075% * 0.6089% (0.98 0.02 0.02) = 0.001% QG GLU- 14 - QE PHE 60 11.74 +/- 1.86 0.048% * 0.4974% (0.80 0.02 0.02) = 0.001% QG GLU- 15 - QE PHE 60 11.00 +/- 1.42 0.044% * 0.4018% (0.65 0.02 0.02) = 0.001% HG3 MET 92 - QE PHE 60 12.63 +/- 2.17 0.017% * 0.3517% (0.57 0.02 0.02) = 0.000% QG GLN 90 - QE PHE 60 13.72 +/- 1.62 0.008% * 0.5734% (0.92 0.02 0.02) = 0.000% HB2 GLU- 29 - QE PHE 60 14.54 +/- 1.26 0.008% * 0.4267% (0.69 0.02 0.02) = 0.000% HB2 ASP- 105 - QE PHE 60 12.19 +/- 1.91 0.023% * 0.1383% (0.22 0.02 0.02) = 0.000% QB MET 11 - QE PHE 60 19.29 +/- 2.32 0.001% * 0.1383% (0.22 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 170 (1.38, 7.63, 131.92 ppm): 14 chemical-shift based assignments, quality = 0.903, support = 1.35, residual support = 1.3: HB VAL 42 - QE PHE 60 6.50 +/- 1.24 14.709% * 52.0630% (1.00 1.00 1.59 1.48) = 64.609% kept HB3 LEU 73 - QE PHE 60 6.08 +/- 1.01 7.105% * 39.0624% (0.98 1.00 1.22 1.47) = 23.416% kept HB3 LYS+ 74 - QE PHE 60 4.69 +/- 1.39 46.994% * 2.8806% (0.25 1.00 0.35 0.02) = 11.421% kept HB3 PRO 93 - QE PHE 60 6.88 +/- 2.63 29.326% * 0.1824% (0.28 1.00 0.02 0.02) = 0.451% T QB ALA 84 - QE PHE 60 10.70 +/- 1.24 0.343% * 1.6354% (0.25 10.00 0.02 0.02) = 0.047% HG3 LYS+ 65 - QE PHE 60 9.67 +/- 1.35 0.472% * 0.6544% (1.00 1.00 0.02 0.02) = 0.026% HG3 LYS+ 106 - QE PHE 60 12.32 +/- 2.00 0.217% * 0.5478% (0.84 1.00 0.02 0.02) = 0.010% QB LEU 98 - QE PHE 60 11.21 +/- 1.24 0.258% * 0.3192% (0.49 1.00 0.02 0.02) = 0.007% HB2 LYS+ 112 - QE PHE 60 13.71 +/- 1.35 0.067% * 0.6054% (0.92 1.00 0.02 0.02) = 0.003% HG3 LYS+ 33 - QE PHE 60 13.29 +/- 1.26 0.056% * 0.6544% (1.00 1.00 0.02 0.02) = 0.003% HG LEU 98 - QE PHE 60 10.66 +/- 1.24 0.318% * 0.1149% (0.18 1.00 0.02 0.02) = 0.003% HD3 LYS+ 121 - QE PHE 60 13.71 +/- 2.34 0.101% * 0.1460% (0.22 1.00 0.02 0.02) = 0.001% QB ALA 12 - QE PHE 60 15.86 +/- 1.88 0.024% * 0.5012% (0.76 1.00 0.02 0.02) = 0.001% HG3 LYS+ 102 - QE PHE 60 18.82 +/- 1.66 0.009% * 0.6329% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 2 structures by 0.21 A, kept. Peak 171 (0.81, 7.63, 131.92 ppm): 3 chemical-shift based assignments, quality = 0.219, support = 0.0198, residual support = 0.0198: T QD1 ILE 56 - QE PHE 60 7.18 +/- 1.65 91.162% * 54.5438% (0.20 10.00 0.02 0.02) = 95.920% kept QD2 LEU 123 - QE PHE 60 12.67 +/- 0.99 6.377% * 25.4425% (0.92 1.00 0.02 0.02) = 3.130% kept HG3 LYS+ 121 - QE PHE 60 14.14 +/- 1.68 2.461% * 20.0137% (0.73 1.00 0.02 0.02) = 0.950% Distance limit 4.69 A violated in 19 structures by 2.38 A, eliminated. Peak unassigned. Peak 172 (0.39, 7.63, 131.92 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 1.15, residual support = 2.42: QB ALA 64 - QE PHE 60 4.72 +/- 0.70 44.465% * 79.9897% (0.84 1.27 2.69) = 77.914% kept QG1 VAL 42 - QE PHE 60 4.50 +/- 1.12 52.029% * 19.3327% (0.34 0.75 1.48) = 22.034% kept QB ALA 47 - QE PHE 60 8.64 +/- 1.73 3.506% * 0.6776% (0.45 0.02 0.02) = 0.052% Distance limit 4.30 A violated in 0 structures by 0.06 A, kept. Peak 173 (2.28, 7.29, 132.36 ppm): 9 chemical-shift based assignments, quality = 0.797, support = 1.75, residual support = 5.94: HB3 PHE 72 - QD PHE 60 4.16 +/- 1.04 40.972% * 72.7002% (0.76 2.26 8.47) = 68.260% kept HB2 ASP- 44 - QD PHE 60 3.82 +/- 0.58 57.989% * 23.8778% (0.87 0.65 0.49) = 31.731% kept HG12 ILE 119 - QD PHE 60 8.27 +/- 1.07 0.759% * 0.2878% (0.34 0.02 0.02) = 0.005% QG GLU- 15 - QD PHE 60 11.31 +/- 0.97 0.106% * 0.7980% (0.95 0.02 0.02) = 0.002% QG GLU- 14 - QD PHE 60 12.30 +/- 1.22 0.061% * 0.7046% (0.84 0.02 0.02) = 0.001% QG GLN 90 - QD PHE 60 14.53 +/- 1.02 0.029% * 0.5795% (0.69 0.02 0.02) = 0.000% HG2 MET 92 - QD PHE 60 12.83 +/- 1.31 0.072% * 0.1477% (0.18 0.02 0.02) = 0.000% QB MET 11 - QD PHE 60 19.45 +/- 2.15 0.008% * 0.7566% (0.90 0.02 0.02) = 0.000% HG3 GLU- 36 - QD PHE 60 19.39 +/- 1.07 0.003% * 0.1477% (0.18 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 174 (6.98, 6.69, 132.41 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 2.85, residual support = 86.6: O QE PHE 72 - QD PHE 72 2.23 +/- 0.00 99.996% * 99.2813% (0.87 2.85 86.61) = 100.000% kept HD22 ASN 28 - QD PHE 72 13.48 +/- 0.43 0.002% * 0.5188% (0.65 0.02 0.02) = 0.000% HN ALA 47 - QD PHE 72 13.69 +/- 0.83 0.002% * 0.2000% (0.25 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 175 (7.30, 6.69, 132.41 ppm): 5 chemical-shift based assignments, quality = 0.758, support = 2.83, residual support = 8.36: QD PHE 60 - QD PHE 72 3.86 +/- 0.61 89.411% * 88.2392% (0.76 2.86 8.47) = 98.658% kept HN LYS+ 66 - QD PHE 72 5.95 +/- 0.51 10.116% * 10.5976% (0.28 0.94 0.30) = 1.341% kept HE3 TRP 27 - QD PHE 72 9.78 +/- 0.44 0.404% * 0.2016% (0.25 0.02 0.02) = 0.001% QD PHE 55 - QD PHE 72 13.72 +/- 0.57 0.057% * 0.1600% (0.20 0.02 0.02) = 0.000% HN LYS+ 81 - QD PHE 72 17.92 +/- 0.45 0.011% * 0.8015% (0.99 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 2 structures by 0.16 A, kept. Peak 176 (7.60, 6.69, 132.41 ppm): 7 chemical-shift based assignments, quality = 0.346, support = 1.95, residual support = 11.4: QE PHE 60 - QD PHE 72 4.25 +/- 0.91 74.998% * 43.8688% (0.18 2.46 8.47) = 72.684% kept HN LEU 63 - QD PHE 72 5.49 +/- 0.49 24.638% * 50.1661% (0.80 0.61 19.16) = 27.306% kept HN ILE 56 - QD PHE 72 12.82 +/- 0.50 0.112% * 1.3998% (0.69 0.02 0.02) = 0.003% HZ2 TRP 87 - QD PHE 72 13.02 +/- 0.67 0.099% * 1.4797% (0.73 0.02 0.02) = 0.003% HD21 ASN 28 - QD PHE 72 14.68 +/- 0.47 0.049% * 1.8276% (0.90 0.02 0.02) = 0.002% HN LYS+ 111 - QD PHE 72 13.76 +/- 0.62 0.077% * 0.6290% (0.31 0.02 0.02) = 0.001% HN ALA 84 - QD PHE 72 16.42 +/- 0.62 0.025% * 0.6290% (0.31 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.04 A, kept. Peak 177 (9.36, 6.69, 132.41 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 5.4, residual support = 86.6: HN PHE 72 - QD PHE 72 2.98 +/- 0.45 99.943% * 99.8165% (0.98 5.40 86.61) = 100.000% kept HN LEU 104 - QD PHE 72 11.34 +/- 0.59 0.057% * 0.1835% (0.49 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 178 (6.70, 6.99, 130.46 ppm): 3 chemical-shift based assignments, quality = 0.717, support = 2.14, residual support = 86.6: O T QD PHE 72 - QE PHE 72 2.23 +/- 0.00 46.804% * 64.2265% (0.69 10.00 2.85 86.61) = 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 86.61) = 38.732% kept QE PHE 45 - QE PHE 72 10.22 +/- 1.07 0.006% * 0.0455% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 0 structures by 0.00 A, kept. Peak 179 (7.30, 6.99, 130.46 ppm): 5 chemical-shift based assignments, quality = 0.608, support = 0.927, residual support = 5.84: QD PHE 60 - QE PHE 72 5.21 +/- 0.92 42.451% * 71.8716% (0.76 0.94 8.47) = 67.876% kept HN LYS+ 66 - QE PHE 72 4.79 +/- 0.42 57.194% * 25.2438% (0.28 0.91 0.30) = 32.120% kept HE3 TRP 27 - QE PHE 72 11.65 +/- 0.51 0.240% * 0.5001% (0.25 0.02 0.02) = 0.003% QD PHE 55 - QE PHE 72 13.48 +/- 0.76 0.104% * 0.3969% (0.20 0.02 0.02) = 0.001% HN LYS+ 81 - QE PHE 72 19.73 +/- 0.70 0.010% * 1.9877% (0.99 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.23 A, kept. Peak 180 (6.99, 6.71, 127.90 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 1.0, residual support = 86.6: O QE PHE 72 - HZ PHE 72 2.18 +/- 0.00 99.999% * 98.2767% (1.00 1.00 86.61) = 100.000% kept HN ALA 47 - HZ PHE 72 17.93 +/- 1.33 0.000% * 1.1153% (0.57 0.02 0.02) = 0.000% HD22 ASN 28 - HZ PHE 72 17.89 +/- 0.63 0.000% * 0.6080% (0.31 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 181 (5.29, 6.69, 132.41 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 4.42, residual support = 86.6: HA PHE 72 - QD PHE 72 2.79 +/- 0.31 99.916% * 99.8282% (0.90 4.42 86.61) = 100.000% kept HA MET 96 - QD PHE 72 9.21 +/- 0.67 0.084% * 0.1718% (0.34 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 182 (4.83, 6.69, 132.41 ppm): 5 chemical-shift based assignments, quality = 0.324, support = 0.02, residual support = 0.02: HA PHE 45 - QD PHE 72 9.93 +/- 0.72 85.437% * 9.9133% (0.22 0.02 0.02) = 74.115% kept HA THR 23 - QD PHE 72 16.37 +/- 0.41 4.386% * 28.8048% (0.65 0.02 0.02) = 11.054% kept HA ASP- 78 - QD PHE 72 18.46 +/- 0.47 2.103% * 41.1037% (0.92 0.02 0.02) = 7.565% kept HA LEU 80 - QD PHE 72 16.36 +/- 0.50 4.382% * 12.3802% (0.28 0.02 0.02) = 4.747% kept HB THR 23 - QD PHE 72 16.89 +/- 0.37 3.692% * 7.7981% (0.18 0.02 0.02) = 2.520% kept Distance limit 4.40 A violated in 20 structures by 5.27 A, eliminated. Peak unassigned. Peak 183 (2.85, 6.69, 132.41 ppm): 4 chemical-shift based assignments, quality = 0.735, support = 3.45, residual support = 53.7: T HA ALA 64 - QD PHE 72 2.75 +/- 0.57 38.004% * 82.2895% (0.92 10.00 3.14 42.25) = 74.098% kept O T HB2 PHE 72 - QD PHE 72 2.45 +/- 0.14 61.967% * 17.6413% (0.20 10.00 4.34 86.61) = 25.902% kept QE LYS+ 66 - QD PHE 72 9.08 +/- 0.65 0.027% * 0.0222% (0.25 1.00 0.02 0.30) = 0.000% HB3 ASN 35 - QD PHE 72 14.21 +/- 0.33 0.002% * 0.0469% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 184 (2.27, 6.69, 132.41 ppm): 9 chemical-shift based assignments, quality = 0.98, support = 4.57, residual support = 86.6: O T HB3 PHE 72 - QD PHE 72 2.42 +/- 0.15 98.396% * 99.4111% (0.98 10.00 4.57 86.61) = 99.999% kept HB2 ASP- 44 - QD PHE 72 5.62 +/- 0.82 0.977% * 0.0936% (0.92 1.00 0.02 0.02) = 0.001% QG GLU- 15 - QD PHE 72 7.05 +/- 1.47 0.520% * 0.0847% (0.84 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - QD PHE 72 8.66 +/- 1.03 0.072% * 0.0880% (0.87 1.00 0.02 0.02) = 0.000% QG GLU- 14 - QD PHE 72 9.68 +/- 0.98 0.031% * 0.0959% (0.95 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - QD PHE 72 14.27 +/- 0.60 0.003% * 0.0494% (0.49 1.00 0.02 0.02) = 0.000% QG GLN 90 - QD PHE 72 17.89 +/- 0.82 0.001% * 0.1012% (1.00 1.00 0.02 0.02) = 0.000% QB MET 11 - QD PHE 72 16.03 +/- 1.95 0.002% * 0.0381% (0.38 1.00 0.02 0.02) = 0.000% HG3 MET 92 - QD PHE 72 17.55 +/- 0.71 0.001% * 0.0381% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 185 (1.39, 6.69, 132.41 ppm): 12 chemical-shift based assignments, quality = 0.794, support = 0.872, residual support = 5.88: T HB VAL 42 - QD PHE 72 3.48 +/- 0.60 95.824% * 66.3714% (0.80 10.00 0.88 5.93) = 99.184% kept HB3 LEU 73 - QD PHE 72 7.22 +/- 0.18 1.659% * 31.3266% (0.73 1.00 4.57 40.05) = 0.810% HG3 LYS+ 65 - QD PHE 72 7.86 +/- 0.56 0.960% * 0.1511% (0.80 1.00 0.02 0.02) = 0.002% HB3 LYS+ 74 - QD PHE 72 8.35 +/- 0.58 0.724% * 0.1068% (0.57 1.00 0.02 0.02) = 0.001% QB LEU 98 - QD PHE 72 9.37 +/- 0.62 0.298% * 0.1576% (0.84 1.00 0.02 0.02) = 0.001% HG3 LYS+ 33 - QD PHE 72 10.42 +/- 0.68 0.216% * 0.1637% (0.87 1.00 0.02 0.02) = 0.001% T HB2 LYS+ 112 - QD PHE 72 15.80 +/- 0.46 0.015% * 1.1443% (0.61 10.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD PHE 72 11.80 +/- 1.95 0.145% * 0.0993% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD PHE 72 13.08 +/- 1.10 0.056% * 0.1870% (0.99 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD PHE 72 12.19 +/- 0.91 0.067% * 0.0918% (0.49 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QD PHE 72 14.24 +/- 0.58 0.026% * 0.0708% (0.38 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD PHE 72 16.61 +/- 0.92 0.011% * 0.1296% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.04 A, kept. Peak 186 (1.00, 6.69, 132.41 ppm): 8 chemical-shift based assignments, quality = 0.411, support = 1.5, residual support = 35.5: T QD1 LEU 67 - QD PHE 72 4.10 +/- 0.88 85.770% * 97.5868% (0.41 10.00 1.50 35.56) = 99.916% kept T QD1 ILE 119 - QD PHE 72 7.66 +/- 0.60 3.391% * 1.6652% (0.53 10.00 0.02 0.02) = 0.067% QD2 LEU 40 - QD PHE 72 6.97 +/- 0.63 7.059% * 0.1419% (0.45 1.00 0.02 0.02) = 0.012% HB VAL 75 - QD PHE 72 10.31 +/- 0.85 0.640% * 0.3102% (0.98 1.00 0.02 0.02) = 0.002% HG3 LYS+ 74 - QD PHE 72 8.83 +/- 0.90 1.974% * 0.0705% (0.22 1.00 0.02 0.02) = 0.002% HB2 LEU 104 - QD PHE 72 10.60 +/- 0.51 0.478% * 0.0789% (0.25 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - QD PHE 72 11.05 +/- 0.68 0.385% * 0.0977% (0.31 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - QD PHE 72 11.37 +/- 0.76 0.304% * 0.0488% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 2 structures by 0.21 A, kept. Peak 187 (0.79, 6.69, 132.41 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 5.82, residual support = 40.0: QD2 LEU 73 - QD PHE 72 4.56 +/- 0.24 86.429% * 98.9986% (0.95 5.82 40.05) = 99.982% kept QD1 ILE 56 - QD PHE 72 9.21 +/- 0.65 1.518% * 0.3564% (0.99 0.02 0.02) = 0.006% QG1 VAL 43 - QD PHE 72 6.91 +/- 0.59 8.077% * 0.0555% (0.15 0.02 0.02) = 0.005% QG1 VAL 41 - QD PHE 72 8.03 +/- 0.37 3.131% * 0.1000% (0.28 0.02 0.02) = 0.004% HG LEU 31 - QD PHE 72 10.71 +/- 0.69 0.554% * 0.3004% (0.84 0.02 0.02) = 0.002% HG3 LYS+ 121 - QD PHE 72 12.09 +/- 0.83 0.291% * 0.1892% (0.53 0.02 0.02) = 0.001% Distance limit 4.43 A violated in 0 structures by 0.19 A, kept. Peak 188 (0.41, 6.69, 132.41 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 5.05, residual support = 42.2: T QB ALA 64 - QD PHE 72 2.40 +/- 0.40 99.939% * 99.9781% (0.80 10.00 5.05 42.25) = 100.000% kept QD1 LEU 115 - QD PHE 72 9.30 +/- 0.85 0.061% * 0.0219% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 189 (0.20, 6.69, 132.41 ppm): 1 chemical-shift based assignment, quality = 0.647, support = 1.84, residual support = 35.8: T QG2 VAL 70 - QD PHE 72 3.08 +/- 0.51 100.000% *100.0000% (0.65 10.00 1.84 35.81) = 100.000% kept Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 190 (2.86, 6.99, 130.46 ppm): 3 chemical-shift based assignments, quality = 0.375, support = 4.07, residual support = 42.2: T HA ALA 64 - QE PHE 72 2.55 +/- 0.33 99.804% * 99.5248% (0.38 10.00 4.07 42.25) = 100.000% kept QE LYS+ 66 - QE PHE 72 7.60 +/- 0.69 0.193% * 0.2123% (0.80 1.00 0.02 0.30) = 0.000% HB3 ASN 35 - QE PHE 72 14.91 +/- 0.42 0.003% * 0.2628% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 191 (2.21, 6.99, 130.46 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 3.3, residual support = 35.8: T HB VAL 70 - QE PHE 72 2.32 +/- 0.60 99.636% * 98.7668% (0.99 10.00 3.30 35.81) = 99.998% kept T QG GLN 17 - QE PHE 72 7.79 +/- 0.59 0.204% * 0.9617% (0.97 10.00 0.02 0.02) = 0.002% HB2 MET 96 - QE PHE 72 9.02 +/- 1.16 0.098% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - QE PHE 72 10.04 +/- 1.10 0.042% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - QE PHE 72 12.62 +/- 1.30 0.010% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - QE PHE 72 13.20 +/- 0.55 0.007% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - QE PHE 72 19.73 +/- 0.33 0.001% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - QE PHE 72 16.34 +/- 0.77 0.002% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.01 A, kept. Peak 192 (1.99, 6.99, 130.46 ppm): 10 chemical-shift based assignments, quality = 0.448, support = 3.12, residual support = 35.5: T HB2 LEU 67 - QE PHE 72 2.32 +/- 0.55 96.722% * 91.7694% (0.45 10.00 3.12 35.56) = 99.911% kept HG2 PRO 68 - QE PHE 72 6.92 +/- 1.24 1.051% * 7.4205% (0.80 1.00 0.91 0.02) = 0.088% HB VAL 18 - QE PHE 72 6.69 +/- 1.75 1.569% * 0.0456% (0.22 1.00 0.02 6.25) = 0.001% HB ILE 19 - QE PHE 72 8.41 +/- 0.53 0.105% * 0.1486% (0.73 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QE PHE 72 7.76 +/- 1.36 0.422% * 0.0358% (0.18 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - QE PHE 72 10.39 +/- 1.22 0.020% * 0.1710% (0.84 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QE PHE 72 8.63 +/- 0.60 0.091% * 0.0358% (0.18 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - QE PHE 72 12.16 +/- 0.61 0.009% * 0.1776% (0.87 1.00 0.02 0.02) = 0.000% QB GLU- 114 - QE PHE 72 11.73 +/- 0.99 0.011% * 0.1324% (0.65 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QE PHE 72 20.01 +/- 0.57 0.000% * 0.0632% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 193 (1.41, 6.99, 130.46 ppm): 11 chemical-shift based assignments, quality = 0.373, support = 3.1, residual support = 35.1: HB3 LEU 67 - QE PHE 72 3.04 +/- 0.72 93.745% * 71.5414% (0.38 3.12 35.56) = 98.691% kept QG LYS+ 66 - QE PHE 72 6.12 +/- 0.62 4.304% * 20.3014% (0.22 1.49 0.30) = 1.286% kept QB ALA 61 - QE PHE 72 7.02 +/- 0.62 1.089% * 0.6420% (0.53 0.02 0.02) = 0.010% HD3 LYS+ 121 - QE PHE 72 10.25 +/- 1.87 0.256% * 1.1264% (0.92 0.02 0.02) = 0.004% HG12 ILE 19 - QE PHE 72 9.59 +/- 0.79 0.230% * 1.0192% (0.84 0.02 0.02) = 0.003% QB LEU 98 - QE PHE 72 9.41 +/- 0.89 0.198% * 0.7894% (0.65 0.02 0.02) = 0.002% HB3 LYS+ 74 - QE PHE 72 10.42 +/- 0.62 0.091% * 1.0943% (0.90 0.02 0.02) = 0.001% QB ALA 110 - QE PHE 72 12.09 +/- 1.21 0.036% * 0.9325% (0.76 0.02 0.02) = 0.000% QB ALA 12 - QE PHE 72 13.80 +/- 1.53 0.036% * 0.4580% (0.38 0.02 0.02) = 0.000% HB2 LEU 80 - QE PHE 72 16.07 +/- 0.76 0.007% * 1.2094% (0.99 0.02 0.02) = 0.000% HG LEU 80 - QE PHE 72 15.79 +/- 1.02 0.008% * 0.8860% (0.73 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.03 A, kept. Peak 194 (1.00, 6.99, 130.46 ppm): 8 chemical-shift based assignments, quality = 0.411, support = 4.17, residual support = 35.6: T QD1 LEU 67 - QE PHE 72 2.63 +/- 0.51 97.385% * 98.1791% (0.41 10.00 4.17 35.56) = 99.988% kept T QD1 ILE 119 - QE PHE 72 6.56 +/- 0.48 0.753% * 1.2564% (0.53 10.00 0.02 0.02) = 0.010% QD2 LEU 40 - QE PHE 72 6.15 +/- 0.81 1.640% * 0.1071% (0.45 1.00 0.02 0.02) = 0.002% HB2 LEU 104 - QE PHE 72 9.52 +/- 0.98 0.091% * 0.0595% (0.25 1.00 0.02 0.02) = 0.000% HB VAL 75 - QE PHE 72 12.04 +/- 1.09 0.019% * 0.2341% (0.98 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - QE PHE 72 10.67 +/- 1.05 0.044% * 0.0737% (0.31 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - QE PHE 72 10.71 +/- 0.98 0.041% * 0.0532% (0.22 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - QE PHE 72 11.39 +/- 1.07 0.026% * 0.0368% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 196 (0.89, 6.99, 130.46 ppm): 5 chemical-shift based assignments, quality = 0.688, support = 4.48, residual support = 20.3: HB3 LEU 63 - QE PHE 72 2.43 +/- 0.93 70.933% * 81.2218% (0.73 4.50 19.16) = 93.154% kept QG1 VAL 70 - QE PHE 72 3.25 +/- 0.65 23.465% * 18.0088% (0.18 4.14 35.81) = 6.833% kept QD1 LEU 40 - QE PHE 72 4.23 +/- 0.84 5.106% * 0.1533% (0.31 0.02 0.02) = 0.013% QG1 VAL 18 - QE PHE 72 6.42 +/- 1.09 0.492% * 0.1238% (0.25 0.02 6.25) = 0.001% QG1 VAL 108 - QE PHE 72 12.98 +/- 1.08 0.005% * 0.4923% (0.99 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 197 (0.58, 6.99, 130.46 ppm): 7 chemical-shift based assignments, quality = 0.852, support = 3.84, residual support = 19.2: QD1 LEU 63 - QE PHE 72 3.03 +/- 0.73 45.138% * 60.4096% (0.98 3.99 19.16) = 56.462% kept QD2 LEU 63 - QE PHE 72 2.92 +/- 0.71 54.387% * 38.6592% (0.69 3.65 19.16) = 43.536% kept QD1 LEU 73 - QE PHE 72 8.03 +/- 0.11 0.127% * 0.3026% (0.98 0.02 40.05) = 0.001% QD2 LEU 115 - QE PHE 72 8.57 +/- 0.88 0.084% * 0.2242% (0.73 0.02 0.02) = 0.000% QD1 LEU 104 - QE PHE 72 8.36 +/- 0.77 0.120% * 0.1384% (0.45 0.02 0.02) = 0.000% QG2 VAL 41 - QE PHE 72 7.92 +/- 0.49 0.139% * 0.0541% (0.18 0.02 0.02) = 0.000% QD2 LEU 80 - QE PHE 72 13.56 +/- 0.82 0.006% * 0.2120% (0.69 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 198 (0.38, 6.99, 130.46 ppm): 4 chemical-shift based assignments, quality = 0.677, support = 4.13, residual support = 40.5: QB ALA 64 - QE PHE 72 3.32 +/- 0.53 46.306% * 95.2867% (0.69 4.33 42.25) = 95.142% kept QG1 VAL 42 - QE PHE 72 3.12 +/- 0.97 53.675% * 4.1976% (0.49 0.27 5.93) = 4.858% kept QB ALA 47 - QE PHE 72 14.37 +/- 1.06 0.006% * 0.3888% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 112 - QE PHE 72 13.11 +/- 0.74 0.013% * 0.1269% (0.20 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 199 (0.19, 6.99, 130.46 ppm): 1 chemical-shift based assignment, quality = 0.897, support = 4.44, residual support = 35.8: T QG2 VAL 70 - QE PHE 72 2.55 +/- 0.51 100.000% *100.0000% (0.90 10.00 4.44 35.81) = 100.000% kept Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 200 (2.85, 6.71, 127.90 ppm): 3 chemical-shift based assignments, quality = 0.647, support = 2.81, residual support = 42.2: T HA ALA 64 - HZ PHE 72 3.38 +/- 0.66 98.898% * 99.7900% (0.65 10.00 2.81 42.25) = 99.999% kept QE LYS+ 66 - HZ PHE 72 7.82 +/- 0.71 1.091% * 0.0812% (0.53 1.00 0.02 0.30) = 0.001% HB3 ASN 35 - HZ PHE 72 17.26 +/- 0.67 0.011% * 0.1288% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.01 A, kept. Peak 201 (2.20, 6.71, 127.90 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 3.3, residual support = 35.8: T HB VAL 70 - HZ PHE 72 3.43 +/- 0.79 99.251% * 98.2503% (0.92 10.00 3.30 35.81) = 99.994% kept T QG GLN 17 - HZ PHE 72 9.65 +/- 0.73 0.356% * 1.0272% (0.97 10.00 0.02 0.02) = 0.004% T HB2 MET 96 - HZ PHE 72 11.02 +/- 1.39 0.325% * 0.5600% (0.53 10.00 0.02 0.02) = 0.002% HB2 LYS+ 38 - HZ PHE 72 15.06 +/- 0.96 0.022% * 0.0399% (0.38 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HZ PHE 72 14.17 +/- 1.53 0.044% * 0.0164% (0.15 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HZ PHE 72 23.15 +/- 0.37 0.002% * 0.1062% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 1 structures by 0.05 A, kept. Peak 202 (1.99, 6.71, 127.90 ppm): 10 chemical-shift based assignments, quality = 0.446, support = 2.94, residual support = 35.3: T HB2 LEU 67 - HZ PHE 72 3.12 +/- 0.61 91.675% * 91.8569% (0.45 10.00 2.96 35.56) = 99.381% kept HG2 PRO 68 - HZ PHE 72 7.84 +/- 2.24 7.143% * 7.3324% (0.80 1.00 0.89 0.02) = 0.618% HB VAL 18 - HZ PHE 72 8.51 +/- 1.84 0.635% * 0.0456% (0.22 1.00 0.02 6.25) = 0.000% HB ILE 19 - HZ PHE 72 10.48 +/- 0.54 0.103% * 0.1488% (0.73 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HZ PHE 72 9.83 +/- 1.34 0.265% * 0.0359% (0.18 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HZ PHE 72 12.10 +/- 1.74 0.051% * 0.1711% (0.84 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HZ PHE 72 13.34 +/- 1.51 0.025% * 0.1325% (0.65 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HZ PHE 72 10.70 +/- 0.77 0.088% * 0.0359% (0.18 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HZ PHE 72 14.03 +/- 0.80 0.014% * 0.1777% (0.87 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HZ PHE 72 23.46 +/- 0.65 0.001% * 0.0632% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 4.16 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 = 0.372, support = 2.91, residual support = 34.8: HB3 LEU 67 - HZ PHE 72 4.07 +/- 0.58 86.254% * 76.9361% (0.38 2.96 35.56) = 97.723% kept QG LYS+ 66 - HZ PHE 72 6.32 +/- 0.67 11.025% * 13.7954% (0.22 0.89 0.30) = 2.240% kept QB ALA 61 - HZ PHE 72 8.39 +/- 0.50 1.378% * 0.7294% (0.53 0.02 0.02) = 0.015% HD3 LYS+ 121 - HZ PHE 72 11.12 +/- 2.26 0.627% * 1.2798% (0.92 0.02 0.02) = 0.012% QB LEU 98 - HZ PHE 72 10.89 +/- 1.05 0.297% * 0.8969% (0.65 0.02 0.02) = 0.004% HG12 ILE 19 - HZ PHE 72 11.90 +/- 0.77 0.187% * 1.1581% (0.84 0.02 0.02) = 0.003% HB3 LYS+ 74 - HZ PHE 72 12.81 +/- 0.62 0.106% * 1.2434% (0.90 0.02 0.02) = 0.002% QB ALA 110 - HZ PHE 72 14.21 +/- 1.50 0.066% * 1.0596% (0.76 0.02 0.02) = 0.001% QB ALA 12 - HZ PHE 72 16.28 +/- 1.82 0.039% * 0.5203% (0.38 0.02 0.02) = 0.000% HB2 LEU 80 - HZ PHE 72 19.13 +/- 0.88 0.009% * 1.3742% (0.99 0.02 0.02) = 0.000% HG LEU 80 - HZ PHE 72 18.80 +/- 1.16 0.011% * 1.0068% (0.73 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.14 A, kept. Peak 204 (1.00, 6.71, 127.90 ppm): 8 chemical-shift based assignments, quality = 0.411, support = 3.99, residual support = 35.6: T QD1 LEU 67 - HZ PHE 72 2.83 +/- 0.68 98.394% * 96.1534% (0.41 10.00 3.99 35.56) = 99.991% kept T QD1 ILE 119 - HZ PHE 72 7.33 +/- 0.78 0.587% * 1.2305% (0.53 10.00 0.02 0.02) = 0.008% QD2 LEU 40 - HZ PHE 72 6.85 +/- 1.05 0.893% * 0.1049% (0.45 1.00 0.02 0.02) = 0.001% T HB VAL 75 - HZ PHE 72 14.66 +/- 1.22 0.010% * 2.2925% (0.98 10.00 0.02 0.02) = 0.000% HB2 LEU 104 - HZ PHE 72 10.60 +/- 1.45 0.057% * 0.0583% (0.25 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HZ PHE 72 12.18 +/- 1.37 0.025% * 0.0722% (0.31 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HZ PHE 72 13.16 +/- 0.99 0.018% * 0.0521% (0.22 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HZ PHE 72 13.37 +/- 1.44 0.016% * 0.0361% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.07 A, kept. Peak 205 (0.88, 6.71, 127.90 ppm): 6 chemical-shift based assignments, quality = 0.833, support = 2.88, residual support = 22.5: T HB3 LEU 63 - HZ PHE 72 3.26 +/- 0.98 59.410% * 71.5017% (0.95 10.00 3.09 19.16) = 80.187% kept T QG1 VAL 70 - HZ PHE 72 3.75 +/- 0.60 36.996% * 28.3684% (0.38 10.00 2.02 35.81) = 19.812% kept QD1 LEU 123 - HZ PHE 72 6.43 +/- 1.06 2.514% * 0.0150% (0.20 1.00 0.02 0.02) = 0.001% QG1 VAL 18 - HZ PHE 72 8.08 +/- 1.14 0.600% * 0.0368% (0.49 1.00 0.02 6.25) = 0.000% QD1 LEU 71 - HZ PHE 72 8.26 +/- 0.74 0.471% * 0.0150% (0.20 1.00 0.02 20.25) = 0.000% QG1 VAL 108 - HZ PHE 72 15.17 +/- 1.47 0.009% * 0.0631% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 206 (0.58, 6.71, 127.90 ppm): 7 chemical-shift based assignments, quality = 0.777, support = 2.55, residual support = 19.2: QD2 LEU 63 - HZ PHE 72 3.26 +/- 1.15 80.034% * 34.4504% (0.69 2.33 19.16) = 69.323% kept QD1 LEU 63 - HZ PHE 72 4.39 +/- 1.17 18.986% * 64.2500% (0.98 3.04 19.16) = 30.671% kept QD1 LEU 73 - HZ PHE 72 9.78 +/- 0.13 0.285% * 0.4223% (0.98 0.02 40.05) = 0.003% QD1 LEU 104 - HZ PHE 72 9.12 +/- 1.09 0.269% * 0.1931% (0.45 0.02 0.02) = 0.001% QD2 LEU 115 - HZ PHE 72 9.76 +/- 1.28 0.148% * 0.3128% (0.73 0.02 0.02) = 0.001% QG2 VAL 41 - HZ PHE 72 9.40 +/- 0.54 0.267% * 0.0754% (0.18 0.02 0.02) = 0.001% QD2 LEU 80 - HZ PHE 72 16.11 +/- 0.93 0.011% * 0.2959% (0.69 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.01 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 3.30 +/- 0.84 100.000% *100.0000% (0.90 10.00 4.44 35.81) = 100.000% kept Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 208 (10.56, 7.75, 128.42 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 1.88, residual support = 69.3: 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 3.39 A violated in 0 structures by 0.00 A, kept. Peak 209 (10.56, 7.61, 114.70 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 1.0, residual support = 69.3: O HE1 TRP 87 - HZ2 TRP 87 2.85 +/- 0.00 99.998% * 99.9133% (0.98 1.00 69.26) = 100.000% kept HE1 TRP 87 - HN ILE 56 18.00 +/- 0.82 0.002% * 0.0867% (0.04 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 210 (7.13, 7.71, 120.66 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 1.0, residual support = 69.3: O T HZ3 TRP 87 - HE3 TRP 87 2.49 +/- 0.00 99.991% * 99.7206% (0.98 10.00 1.00 69.26) = 100.000% kept QD PHE 97 - HE3 TRP 87 11.89 +/- 0.53 0.009% * 0.2030% (1.00 1.00 0.02 0.02) = 0.000% HE3 TRP 49 - HE3 TRP 87 20.37 +/- 1.50 0.000% * 0.0764% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 211 (7.61, 7.23, 124.80 ppm): 5 chemical-shift based assignments, quality = 0.991, support = 1.0, residual support = 69.3: O HZ2 TRP 87 - HH2 TRP 87 2.52 +/- 0.00 99.862% * 95.7740% (0.99 1.00 69.26) = 99.997% kept HD21 ASN 28 - HH2 TRP 87 8.05 +/- 0.93 0.131% * 1.8943% (0.98 0.02 0.02) = 0.003% QE PHE 60 - HH2 TRP 87 12.91 +/- 1.07 0.006% * 0.9407% (0.49 0.02 0.02) = 0.000% HN LEU 63 - HH2 TRP 87 19.17 +/- 0.41 0.001% * 0.7945% (0.41 0.02 0.02) = 0.000% HN ILE 56 - HH2 TRP 87 20.76 +/- 0.89 0.000% * 0.5965% (0.31 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 212 (7.22, 7.61, 114.70 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 1.0, residual support = 69.3: O HH2 TRP 87 - HZ2 TRP 87 2.52 +/- 0.00 99.284% * 97.3925% (0.90 1.00 69.26) = 100.000% kept HN PHE 59 - HN ILE 56 5.89 +/- 0.51 0.714% * 0.0262% (0.01 0.02 17.57) = 0.000% HN HIS 122 - HZ2 TRP 87 18.73 +/- 0.69 0.001% * 1.8141% (0.84 0.02 0.02) = 0.000% HN PHE 59 - HZ2 TRP 87 19.48 +/- 0.84 0.000% * 0.6039% (0.28 0.02 0.02) = 0.000% HN HIS 122 - HN ILE 56 16.69 +/- 0.54 0.001% * 0.0787% (0.04 0.02 0.02) = 0.000% HH2 TRP 87 - HN ILE 56 20.76 +/- 0.89 0.000% * 0.0845% (0.04 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 213 (6.74, 7.61, 114.70 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 0.75, residual support = 6.21: HZ2 TRP 27 - HZ2 TRP 87 2.86 +/- 0.43 99.990% * 99.3931% (0.87 0.75 6.21) = 100.000% kept HZ PHE 72 - HZ2 TRP 87 16.83 +/- 1.14 0.003% * 0.4715% (0.15 0.02 0.02) = 0.000% HZ2 TRP 27 - HN ILE 56 18.81 +/- 0.96 0.002% * 0.1150% (0.04 0.02 0.02) = 0.000% HZ PHE 72 - HN ILE 56 15.44 +/- 1.15 0.005% * 0.0205% (0.01 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 214 (7.35, 7.13, 121.44 ppm): 7 chemical-shift based assignments, quality = 0.575, support = 0.0199, residual support = 0.0199: HD21 ASN 35 - HZ3 TRP 87 12.82 +/- 0.81 48.327% * 11.6802% (0.53 0.02 0.02) = 46.936% kept QE PHE 95 - HZ3 TRP 87 13.97 +/- 0.39 28.868% * 10.8062% (0.49 0.02 0.02) = 25.939% kept HN THR 23 - HZ3 TRP 87 16.35 +/- 0.79 11.315% * 11.6802% (0.53 0.02 0.02) = 10.989% kept HD2 HIS 22 - HZ3 TRP 87 19.21 +/- 0.70 4.274% * 20.4937% (0.92 0.02 0.02) = 7.283% kept HD1 TRP 49 - HZ3 TRP 87 21.07 +/- 0.89 2.517% * 22.0041% (0.99 0.02 0.02) = 4.606% kept HN LEU 67 - HZ3 TRP 87 21.55 +/- 0.52 2.122% * 19.9101% (0.90 0.02 0.02) = 3.514% kept QD PHE 55 - HZ3 TRP 87 21.03 +/- 0.99 2.577% * 3.4254% (0.15 0.02 0.02) = 0.734% Distance limit 3.45 A violated in 20 structures by 7.91 A, eliminated. Peak unassigned. Peak 215 (8.29, 7.75, 128.42 ppm): 4 chemical-shift based assignments, quality = 0.375, support = 3.73, residual support = 22.3: HN ASP- 86 - HD1 TRP 87 4.16 +/- 0.10 99.838% * 97.7163% (0.38 3.73 22.32) = 99.999% kept HN GLU- 29 - HD1 TRP 87 13.91 +/- 0.56 0.076% * 1.1181% (0.80 0.02 0.02) = 0.001% HN GLN 30 - HD1 TRP 87 13.93 +/- 0.48 0.074% * 0.4310% (0.31 0.02 0.02) = 0.000% HN VAL 18 - HD1 TRP 87 19.10 +/- 0.76 0.011% * 0.7346% (0.53 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 216 (-0.01, 7.23, 124.80 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 0.75, residual support = 2.04: QD1 LEU 31 - HH2 TRP 87 4.38 +/- 0.41 100.000% *100.0000% (0.80 0.75 2.04) = 100.000% kept Distance limit 4.50 A violated in 0 structures by 0.09 A, kept. Peak 217 (0.56, 7.23, 124.80 ppm): 8 chemical-shift based assignments, quality = 0.539, support = 0.0196, residual support = 0.0196: QD2 LEU 98 - HH2 TRP 87 4.48 +/- 0.20 86.458% * 9.4612% (0.53 1.00 0.02 0.02) = 84.656% kept QG2 VAL 41 - HH2 TRP 87 6.76 +/- 0.56 8.785% * 13.0582% (0.73 1.00 0.02 0.02) = 11.872% kept QD1 LEU 73 - HH2 TRP 87 8.56 +/- 0.61 2.064% * 8.0623% (0.45 1.00 0.02 0.02) = 1.722% kept QD1 LEU 80 - HH2 TRP 87 10.01 +/- 1.15 0.986% * 9.4612% (0.53 1.00 0.02 0.02) = 0.965% QD2 LEU 80 - HH2 TRP 87 9.41 +/- 1.10 1.433% * 2.7747% (0.15 1.00 0.02 0.02) = 0.411% QD2 LEU 63 - HH2 TRP 87 14.21 +/- 0.53 0.086% * 17.6268% (0.98 1.00 0.02 0.02) = 0.158% QD1 LEU 63 - HH2 TRP 87 12.75 +/- 0.35 0.164% * 8.0623% (0.45 1.00 0.02 0.02) = 0.137% T QD2 LEU 115 - HH2 TRP 87 17.54 +/- 0.61 0.024% * 31.4935% (0.18 10.00 0.02 0.02) = 0.079% Distance limit 4.37 A violated in 0 structures by 0.07 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 218 (0.72, 7.23, 124.80 ppm): 5 chemical-shift based assignments, quality = 0.758, support = 0.0199, residual support = 0.0199: QD1 LEU 98 - HH2 TRP 87 5.67 +/- 0.45 96.859% * 30.8031% (0.76 0.02 0.02) = 97.766% kept QD2 LEU 104 - HH2 TRP 87 11.35 +/- 0.67 1.612% * 29.2682% (0.73 0.02 0.02) = 1.546% kept QD1 ILE 19 - HH2 TRP 87 13.96 +/- 0.64 0.516% * 22.8195% (0.57 0.02 0.02) = 0.386% QG2 THR 46 - HH2 TRP 87 13.12 +/- 0.27 0.698% * 10.0504% (0.25 0.02 0.02) = 0.230% QG2 VAL 18 - HH2 TRP 87 15.00 +/- 0.55 0.314% * 7.0588% (0.18 0.02 0.02) = 0.073% Distance limit 3.97 A violated in 20 structures by 1.68 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 3.34 +/- 0.10 99.986% * 99.8092% (0.80 10.00 3.31 69.26) = 100.000% kept HA PHE 59 - HE3 TRP 87 19.99 +/- 0.65 0.002% * 0.1203% (0.97 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HE3 TRP 87 15.30 +/- 0.44 0.011% * 0.0192% (0.15 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HE3 TRP 87 22.42 +/- 0.62 0.001% * 0.0512% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 4.50 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 2.44 +/- 0.03 99.999% * 99.0099% (1.00 10.00 3.02 69.26) = 100.000% kept T HB2 PHE 60 - HE3 TRP 87 17.85 +/- 0.86 0.001% * 0.9901% (1.00 10.00 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 221 (0.96, 7.71, 120.66 ppm): 7 chemical-shift based assignments, quality = 0.942, support = 0.0199, residual support = 0.0199: T QD1 ILE 103 - HE3 TRP 87 5.46 +/- 0.50 87.993% * 76.5748% (0.95 10.00 0.02 0.02) = 99.587% kept QG2 ILE 103 - HE3 TRP 87 7.77 +/- 0.59 10.988% * 2.2507% (0.28 1.00 0.02 0.02) = 0.366% QD2 LEU 71 - HE3 TRP 87 15.45 +/- 0.73 0.198% * 7.0218% (0.87 1.00 0.02 0.02) = 0.021% QD2 LEU 40 - HE3 TRP 87 13.09 +/- 0.37 0.530% * 1.4177% (0.18 1.00 0.02 0.02) = 0.011% QG2 ILE 119 - HE3 TRP 87 18.49 +/- 0.51 0.063% * 8.0949% (1.00 1.00 0.02 0.02) = 0.007% HG3 LYS+ 74 - HE3 TRP 87 16.80 +/- 0.55 0.119% * 3.0381% (0.38 1.00 0.02 0.02) = 0.005% QD1 LEU 67 - HE3 TRP 87 17.47 +/- 1.53 0.110% * 1.6020% (0.20 1.00 0.02 0.02) = 0.003% Distance limit 4.43 A violated in 15 structures by 1.03 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 4.47 +/- 0.04 99.951% * 99.1140% (0.80 4.28 69.26) = 100.000% kept HA PHE 59 - HD1 TRP 87 19.05 +/- 0.56 0.017% * 0.5587% (0.97 0.02 0.02) = 0.000% HA LYS+ 99 - HD1 TRP 87 17.76 +/- 0.26 0.026% * 0.0893% (0.15 0.02 0.02) = 0.000% HA ASP- 113 - HD1 TRP 87 22.67 +/- 0.56 0.006% * 0.2380% (0.41 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.10 A, kept. Peak 223 (3.79, 7.75, 128.42 ppm): 5 chemical-shift based assignments, quality = 0.411, support = 4.31, residual support = 11.5: T HA VAL 83 - HD1 TRP 87 4.31 +/- 0.15 99.204% * 95.9068% (0.41 10.00 4.31 11.52) = 99.993% kept T HA VAL 24 - HD1 TRP 87 9.81 +/- 0.77 0.764% * 0.8755% (0.38 10.00 0.02 0.02) = 0.007% T HA LYS+ 38 - HD1 TRP 87 21.14 +/- 0.46 0.007% * 2.0922% (0.90 10.00 0.02 0.02) = 0.000% T HA GLU- 100 - HD1 TRP 87 19.20 +/- 0.54 0.013% * 1.0459% (0.45 10.00 0.02 0.02) = 0.000% HD2 PRO 58 - HD1 TRP 87 19.72 +/- 0.90 0.011% * 0.0796% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.22 A, kept. Peak 224 (3.41, 7.75, 128.42 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 3.95, residual support = 69.3: O HB2 TRP 87 - HD1 TRP 87 3.88 +/- 0.01 99.977% * 95.1860% (1.00 1.00 3.95 69.26) = 99.999% kept T HB2 PHE 60 - HD1 TRP 87 15.72 +/- 0.68 0.023% * 4.8140% (1.00 10.00 0.02 0.02) = 0.001% Distance limit 4.30 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 3.28 +/- 0.18 99.924% * 98.2033% (1.00 10.00 3.60 22.32) = 100.000% kept T HB2 ASN 28 - HD1 TRP 87 13.01 +/- 0.63 0.027% * 0.8221% (0.84 10.00 0.02 0.02) = 0.000% T HB2 ASN 35 - HD1 TRP 87 17.38 +/- 0.70 0.005% * 0.7881% (0.80 10.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HD1 TRP 87 12.27 +/- 0.27 0.039% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HD1 TRP 87 18.03 +/- 1.05 0.004% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HD1 TRP 87 21.77 +/- 0.90 0.001% * 0.0931% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 226 (2.48, 7.75, 128.42 ppm): 5 chemical-shift based assignments, quality = 0.249, support = 3.49, residual support = 69.3: O HB3 TRP 87 - HD1 TRP 87 2.78 +/- 0.03 99.934% * 95.8668% (0.25 3.49 69.26) = 99.999% kept HG3 MET 96 - HD1 TRP 87 9.54 +/- 0.48 0.065% * 1.2491% (0.57 0.02 0.02) = 0.001% HG2 GLU- 36 - HD1 TRP 87 21.79 +/- 0.52 0.000% * 1.7666% (0.80 0.02 0.02) = 0.000% HB3 ASP- 62 - HD1 TRP 87 21.16 +/- 0.62 0.001% * 0.4366% (0.20 0.02 0.02) = 0.000% HG3 GLN 116 - HD1 TRP 87 23.71 +/- 0.59 0.000% * 0.6809% (0.31 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 227 (0.07, 7.75, 128.42 ppm): 4 chemical-shift based assignments, quality = 0.885, support = 3.12, residual support = 11.7: T QG2 VAL 83 - HD1 TRP 87 2.63 +/- 0.50 69.419% * 89.3557% (0.90 10.00 3.11 11.52) = 95.233% kept QD1 ILE 89 - HD1 TRP 87 3.09 +/- 0.55 29.466% * 10.5365% (0.65 1.00 3.27 15.34) = 4.767% kept QG2 VAL 43 - HD1 TRP 87 5.57 +/- 0.37 1.069% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% QD2 LEU 31 - HD1 TRP 87 9.29 +/- 0.33 0.047% * 0.0943% (0.95 1.00 0.02 2.04) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 228 (0.62, 7.75, 128.42 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 0.639, residual support = 14.9: T QG2 ILE 89 - HD1 TRP 87 4.31 +/- 0.07 64.702% * 82.3207% (0.95 10.00 0.54 15.34) = 89.567% kept QG1 VAL 83 - HD1 TRP 87 4.90 +/- 0.71 35.273% * 17.5895% (0.73 1.00 1.50 11.52) = 10.433% kept QD1 LEU 104 - HD1 TRP 87 15.99 +/- 0.56 0.025% * 0.0898% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 229 (0.56, 7.61, 114.70 ppm): 16 chemical-shift based assignments, quality = 0.531, support = 0.0197, residual support = 0.0197: QD2 LEU 98 - HZ2 TRP 87 5.59 +/- 0.35 42.732% * 12.6544% (0.53 0.02 0.02) = 57.081% kept QG2 VAL 41 - HZ2 TRP 87 7.13 +/- 0.41 10.057% * 17.4655% (0.73 0.02 0.02) = 18.541% kept QD1 LEU 80 - HZ2 TRP 87 7.99 +/- 1.14 7.220% * 12.6544% (0.53 0.02 0.02) = 9.645% kept QD1 LEU 73 - HZ2 TRP 87 7.54 +/- 0.54 7.427% * 10.7834% (0.45 0.02 0.02) = 8.454% kept QD2 LEU 80 - HZ2 TRP 87 7.37 +/- 1.13 12.576% * 3.7111% (0.15 0.02 0.02) = 4.927% kept QD2 LEU 63 - HZ2 TRP 87 14.09 +/- 0.56 0.162% * 23.5760% (0.98 0.02 0.02) = 0.402% QD1 LEU 63 - HZ2 TRP 87 12.41 +/- 0.34 0.339% * 10.7834% (0.45 0.02 0.02) = 0.386% QD2 LEU 115 - HN ILE 56 6.58 +/- 0.35 15.728% * 0.1828% (0.01 0.02 0.02) = 0.304% QD1 LEU 63 - HN ILE 56 8.98 +/- 0.48 2.447% * 0.4680% (0.02 0.02 0.02) = 0.121% QD2 LEU 63 - HN ILE 56 10.78 +/- 0.78 0.950% * 1.0232% (0.04 0.02 0.02) = 0.103% QD2 LEU 115 - HZ2 TRP 87 17.21 +/- 0.60 0.048% * 4.2123% (0.18 0.02 0.02) = 0.021% QD1 LEU 80 - HN ILE 56 16.23 +/- 1.20 0.074% * 0.5492% (0.02 0.02 0.02) = 0.004% QD1 LEU 73 - HN ILE 56 15.75 +/- 0.84 0.084% * 0.4680% (0.02 0.02 0.02) = 0.004% QG2 VAL 41 - HN ILE 56 17.40 +/- 0.64 0.045% * 0.7580% (0.03 0.02 0.02) = 0.004% QD2 LEU 98 - HN ILE 56 16.98 +/- 0.71 0.052% * 0.5492% (0.02 0.02 0.02) = 0.003% QD2 LEU 80 - HN ILE 56 16.65 +/- 0.71 0.059% * 0.1611% (0.01 0.02 0.02) = 0.001% Distance limit 4.65 A violated in 0 structures by 0.32 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 230 (0.03, 7.61, 114.70 ppm): 4 chemical-shift based assignments, quality = 0.186, support = 0.67, residual support = 1.82: QD1 LEU 31 - HZ2 TRP 87 4.05 +/- 0.21 38.778% * 92.4210% (0.15 0.75 2.04) = 89.106% kept QG2 VAL 43 - HZ2 TRP 87 3.74 +/- 0.37 61.181% * 7.1612% (0.45 0.02 0.02) = 10.893% kept QG2 VAL 43 - HN ILE 56 13.16 +/- 0.75 0.035% * 0.3108% (0.02 0.02 0.02) = 0.000% QD1 LEU 31 - HN ILE 56 17.25 +/- 0.91 0.007% * 0.1070% (0.01 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 231 (4.57, 7.11, 121.95 ppm): 7 chemical-shift based assignments, quality = 0.749, support = 1.81, residual support = 51.6: HA TRP 49 - HE3 TRP 49 4.57 +/- 0.28 54.248% * 58.6859% (0.69 2.17 76.98) = 65.381% kept HA CYS 50 - HE3 TRP 49 5.09 +/- 1.45 43.174% * 39.0074% (0.87 1.14 3.72) = 34.587% kept HA ALA 47 - HE3 TRP 49 7.83 +/- 0.74 2.393% * 0.6015% (0.76 0.02 15.02) = 0.030% HA1 GLY 109 - HE3 TRP 49 13.47 +/- 1.44 0.109% * 0.6574% (0.84 0.02 0.02) = 0.001% HA VAL 108 - HE3 TRP 49 14.30 +/- 1.26 0.070% * 0.5091% (0.65 0.02 0.02) = 0.001% HA CYS 21 - HE3 TRP 49 21.21 +/- 0.66 0.006% * 0.3831% (0.49 0.02 0.02) = 0.000% HA LYS+ 102 - HE3 TRP 49 29.98 +/- 1.48 0.001% * 0.1557% (0.20 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.04 A, kept. Peak 232 (7.36, 7.11, 121.95 ppm): 6 chemical-shift based assignments, quality = 0.996, support = 0.02, residual support = 76.9: HD1 TRP 49 - HE3 TRP 49 5.08 +/- 0.00 99.675% * 23.6887% (1.00 0.02 76.98) = 99.860% kept QE PHE 95 - HE3 TRP 49 13.77 +/- 0.92 0.278% * 8.9104% (0.38 0.02 0.02) = 0.105% HD2 HIS 22 - HE3 TRP 49 21.01 +/- 1.79 0.023% * 23.2713% (0.98 0.02 0.02) = 0.023% HN THR 23 - HE3 TRP 49 21.52 +/- 0.77 0.018% * 9.7604% (0.41 0.02 0.02) = 0.007% HN LEU 67 - HE3 TRP 49 26.57 +/- 0.69 0.005% * 19.0107% (0.80 0.02 0.02) = 0.004% HD21 ASN 35 - HE3 TRP 49 32.35 +/- 1.27 0.002% * 15.3585% (0.65 0.02 0.02) = 0.001% Distance limit 3.84 A violated in 20 structures by 1.25 A, eliminated. Peak unassigned. Peak 233 (7.34, 7.18, 125.21 ppm): 8 chemical-shift based assignments, quality = 0.824, support = 0.02, residual support = 74.5: HD1 TRP 49 - HH2 TRP 49 6.66 +/- 0.00 94.366% * 16.7579% (0.84 0.02 76.98) = 96.803% kept QD PHE 55 - HH2 TRP 49 13.06 +/- 2.61 3.889% * 6.8436% (0.34 0.02 0.02) = 1.629% kept QE PHE 95 - HH2 TRP 49 13.66 +/- 1.05 1.411% * 15.3326% (0.76 0.02 0.02) = 1.324% kept HN THR 23 - HH2 TRP 49 21.36 +/- 1.49 0.097% * 16.0651% (0.80 0.02 0.02) = 0.096% HD2 HIS 22 - HH2 TRP 49 21.63 +/- 1.89 0.096% * 13.7814% (0.69 0.02 0.02) = 0.081% HE3 TRP 27 - HH2 TRP 49 20.87 +/- 1.18 0.108% * 5.5782% (0.28 0.02 0.02) = 0.037% HN LEU 67 - HH2 TRP 49 26.96 +/- 1.04 0.022% * 20.0629% (1.00 0.02 0.02) = 0.027% HD21 ASN 35 - HH2 TRP 49 30.68 +/- 1.48 0.010% * 5.5782% (0.28 0.02 0.02) = 0.004% Distance limit 3.75 A violated in 20 structures by 2.85 A, eliminated. Peak unassigned. Peak 234 (4.57, 7.35, 128.88 ppm): 7 chemical-shift based assignments, quality = 0.733, support = 3.74, residual support = 55.6: HA TRP 49 - HD1 TRP 49 4.12 +/- 0.30 57.396% * 44.4755% (0.69 4.28 76.98) = 69.435% kept HA CYS 50 - HD1 TRP 49 5.70 +/- 1.69 19.565% * 40.1968% (0.87 3.06 3.72) = 21.391% kept HA ALA 47 - HD1 TRP 49 4.93 +/- 0.93 22.986% * 14.6717% (0.76 1.27 15.02) = 9.173% kept HA1 GLY 109 - HD1 TRP 49 15.36 +/- 1.79 0.020% * 0.2529% (0.84 0.02 0.02) = 0.000% HA VAL 108 - HD1 TRP 49 14.98 +/- 1.69 0.023% * 0.1958% (0.65 0.02 0.02) = 0.000% HA CYS 21 - HD1 TRP 49 17.75 +/- 0.91 0.010% * 0.1474% (0.49 0.02 0.02) = 0.000% HA LYS+ 102 - HD1 TRP 49 29.06 +/- 1.03 0.000% * 0.0599% (0.20 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 235 (0.69, 7.13, 121.44 ppm): 2 chemical-shift based assignments, quality = 0.456, support = 0.02, residual support = 0.02: QD1 LEU 98 - HZ3 TRP 87 5.80 +/- 0.41 99.392% * 31.1453% (0.45 0.02 0.02) = 98.666% kept QG2 ILE 19 - HZ3 TRP 87 13.74 +/- 0.65 0.608% * 68.8547% (0.99 0.02 0.02) = 1.334% kept Distance limit 4.55 A violated in 20 structures by 1.24 A, eliminated. Peak unassigned. Peak 236 (0.98, 7.13, 121.44 ppm): 8 chemical-shift based assignments, quality = 0.768, support = 0.0819, residual support = 0.0199: QD1 ILE 103 - HZ3 TRP 87 4.44 +/- 0.63 93.324% * 5.0730% (0.65 0.02 0.02) = 57.522% kept QG2 ILE 103 - HZ3 TRP 87 7.15 +/- 0.73 5.530% * 62.3379% (0.95 0.17 0.02) = 41.883% kept QD2 LEU 40 - HZ3 TRP 87 11.81 +/- 0.31 0.357% * 6.5501% (0.84 0.02 0.02) = 0.284% HB VAL 75 - HZ3 TRP 87 10.97 +/- 0.29 0.551% * 1.9554% (0.25 0.02 0.02) = 0.131% QD2 LEU 71 - HZ3 TRP 87 14.23 +/- 0.76 0.125% * 5.9930% (0.76 0.02 0.02) = 0.091% QD1 LEU 67 - HZ3 TRP 87 16.70 +/- 1.51 0.052% * 6.8023% (0.87 0.02 0.02) = 0.043% HG3 LYS+ 74 - HZ3 TRP 87 17.19 +/- 0.49 0.038% * 7.7725% (0.99 0.02 0.02) = 0.036% QG2 ILE 119 - HZ3 TRP 87 18.32 +/- 0.55 0.022% * 3.5158% (0.45 0.02 0.02) = 0.010% Distance limit 4.78 A violated in 1 structures by 0.10 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 237 (1.82, 7.13, 121.44 ppm): 10 chemical-shift based assignments, quality = 0.767, support = 0.0197, residual support = 0.0197: HG12 ILE 103 - HZ3 TRP 87 6.61 +/- 0.55 83.786% * 11.3326% (0.76 0.02 0.02) = 82.630% kept HB VAL 41 - HZ3 TRP 87 9.76 +/- 0.63 9.374% * 13.2989% (0.90 0.02 0.02) = 10.848% kept QB LYS+ 102 - HZ3 TRP 87 10.69 +/- 0.81 5.083% * 11.3326% (0.76 0.02 0.02) = 5.013% kept HB2 LEU 71 - HZ3 TRP 87 13.95 +/- 0.69 1.088% * 8.9941% (0.61 0.02 0.02) = 0.852% HG2 PRO 93 - HZ3 TRP 87 17.20 +/- 0.45 0.291% * 14.0274% (0.95 0.02 0.02) = 0.356% QB LYS+ 66 - HZ3 TRP 87 20.30 +/- 0.40 0.107% * 14.6976% (0.99 0.02 0.02) = 0.137% HB3 PRO 52 - HZ3 TRP 87 20.47 +/- 0.74 0.104% * 7.2180% (0.49 0.02 0.02) = 0.066% QB LYS+ 65 - HZ3 TRP 87 21.86 +/- 0.33 0.069% * 9.5928% (0.65 0.02 0.02) = 0.057% HG LEU 123 - HZ3 TRP 87 22.96 +/- 0.79 0.050% * 7.2180% (0.49 0.02 0.02) = 0.031% HB3 GLN 17 - HZ3 TRP 87 23.51 +/- 0.95 0.047% * 2.2880% (0.15 0.02 0.02) = 0.009% Distance limit 4.82 A violated in 20 structures by 1.61 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 3.20 +/- 0.59 100.000% *100.0000% (0.61 3.87 73.54) = 100.000% kept Distance limit 4.21 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 2.54 +/- 0.48 100.000% *100.0000% (0.98 10.00 3.44 73.54) = 100.000% kept Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 241 (4.29, 7.02, 132.19 ppm): 12 chemical-shift based assignments, quality = 0.897, support = 2.0, residual support = 4.68: HA ASP- 44 - QD PHE 95 3.02 +/- 0.69 99.734% * 93.1915% (0.90 2.00 4.68) = 99.998% kept HA ILE 103 - QD PHE 95 10.91 +/- 0.29 0.092% * 0.7546% (0.73 0.02 0.02) = 0.001% HB THR 77 - QD PHE 95 12.05 +/- 0.28 0.046% * 0.8679% (0.84 0.02 0.02) = 0.000% HA LEU 104 - QD PHE 95 11.93 +/- 0.26 0.054% * 0.2889% (0.28 0.02 0.02) = 0.000% HA SER 85 - QD PHE 95 15.47 +/- 0.40 0.012% * 0.8679% (0.84 0.02 0.02) = 0.000% HA ASP- 86 - QD PHE 95 15.59 +/- 0.31 0.010% * 0.7546% (0.73 0.02 0.02) = 0.000% HA1 GLY 51 - QD PHE 95 13.39 +/- 0.25 0.027% * 0.2056% (0.20 0.02 0.02) = 0.000% HA THR 39 - QD PHE 95 15.14 +/- 0.41 0.013% * 0.2889% (0.28 0.02 0.02) = 0.000% HA GLU- 14 - QD PHE 95 18.16 +/- 1.18 0.004% * 0.6722% (0.65 0.02 0.02) = 0.000% HA GLU- 79 - QD PHE 95 16.23 +/- 0.45 0.007% * 0.3545% (0.34 0.02 0.02) = 0.000% HA ALA 12 - QD PHE 95 23.16 +/- 1.69 0.001% * 0.7941% (0.76 0.02 0.02) = 0.000% HA MET 11 - QD PHE 95 25.59 +/- 2.44 0.001% * 0.9592% (0.92 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.01 A, kept. Peak 242 (3.19, 7.02, 132.19 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 3.0, residual support = 73.5: O T HB2 PHE 95 - QD PHE 95 2.38 +/- 0.13 100.000% *100.0000% (0.97 10.00 3.00 73.54) = 100.000% kept Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 243 (2.54, 7.02, 132.19 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 3.31, residual support = 73.5: O T HB3 PHE 95 - QD PHE 95 2.55 +/- 0.17 99.952% * 99.8712% (0.99 10.00 3.31 73.54) = 100.000% kept HG2 GLN 116 - QD PHE 95 9.42 +/- 0.53 0.047% * 0.1008% (1.00 1.00 0.02 0.02) = 0.000% HG2 GLU- 25 - QD PHE 95 20.17 +/- 0.45 0.000% * 0.0280% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 244 (2.40, 7.02, 132.19 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 3.86, residual support = 45.6: T HB VAL 107 - QD PHE 95 2.27 +/- 0.43 99.730% * 99.7392% (0.92 10.00 3.86 45.57) = 100.000% kept HB3 PHE 45 - QD PHE 95 7.42 +/- 0.37 0.142% * 0.0568% (0.53 1.00 0.02 1.89) = 0.000% QE LYS+ 112 - QD PHE 95 7.84 +/- 0.65 0.123% * 0.0568% (0.53 1.00 0.02 0.02) = 0.000% QG GLU- 79 - QD PHE 95 14.32 +/- 0.55 0.003% * 0.0568% (0.53 1.00 0.02 0.02) = 0.000% QG GLN 32 - QD PHE 95 16.64 +/- 0.59 0.001% * 0.0902% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 245 (1.36, 7.02, 132.19 ppm): 16 chemical-shift based assignments, quality = 0.768, support = 0.731, residual support = 4.49: HB3 ASP- 44 - QD PHE 95 3.10 +/- 0.78 84.598% * 40.0303% (0.76 0.75 4.68) = 92.050% kept HB2 LEU 63 - QD PHE 95 5.67 +/- 0.64 4.578% * 33.8849% (0.65 0.75 4.33) = 4.217% kept HB3 PRO 93 - QD PHE 95 5.10 +/- 0.39 8.193% * 16.5640% (1.00 0.24 0.02) = 3.689% kept HB VAL 42 - QD PHE 95 6.90 +/- 0.50 1.278% * 0.4311% (0.31 0.02 1.49) = 0.015% HG3 LYS+ 106 - QD PHE 95 8.12 +/- 0.46 0.433% * 0.8472% (0.61 0.02 0.02) = 0.010% HG LEU 98 - QD PHE 95 9.21 +/- 0.62 0.197% * 1.3480% (0.97 0.02 0.02) = 0.007% HB2 LYS+ 112 - QD PHE 95 9.58 +/- 0.44 0.170% * 0.6799% (0.49 0.02 0.02) = 0.003% HG2 LYS+ 111 - QD PHE 95 8.53 +/- 0.51 0.260% * 0.4311% (0.31 0.02 0.02) = 0.003% QB ALA 84 - QD PHE 95 10.84 +/- 0.45 0.066% * 1.3937% (1.00 0.02 0.02) = 0.002% HB3 LEU 73 - QD PHE 95 9.73 +/- 0.51 0.120% * 0.5242% (0.38 0.02 0.02) = 0.002% QB ALA 124 - QD PHE 95 13.86 +/- 0.52 0.017% * 1.2527% (0.90 0.02 0.02) = 0.001% HB3 LEU 80 - QD PHE 95 12.68 +/- 0.46 0.027% * 0.7349% (0.53 0.02 0.02) = 0.001% HG3 LYS+ 65 - QD PHE 95 12.11 +/- 0.86 0.036% * 0.4311% (0.31 0.02 0.02) = 0.000% HB2 LEU 31 - QD PHE 95 13.91 +/- 0.58 0.015% * 0.5242% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD PHE 95 16.34 +/- 0.74 0.006% * 0.5742% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD PHE 95 15.95 +/- 0.52 0.007% * 0.3483% (0.25 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.01 A, kept. Peak 246 (1.15, 7.02, 132.19 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 3.86, residual support = 45.6: T QG2 VAL 107 - QD PHE 95 2.02 +/- 0.37 99.968% * 99.7831% (0.99 10.00 3.86 45.57) = 100.000% kept HG13 ILE 103 - QD PHE 95 9.90 +/- 0.48 0.016% * 0.0806% (0.80 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - QD PHE 95 10.91 +/- 0.49 0.008% * 0.0873% (0.87 1.00 0.02 0.02) = 0.000% QB ALA 20 - QD PHE 95 10.59 +/- 0.51 0.008% * 0.0490% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 247 (0.59, 7.02, 132.19 ppm): 7 chemical-shift based assignments, quality = 0.902, support = 1.45, residual support = 3.76: QD1 LEU 63 - QD PHE 95 3.30 +/- 0.66 84.482% * 35.0932% (0.90 1.00 1.67 4.33) = 84.569% kept T QD2 LEU 115 - QD PHE 95 5.60 +/- 0.63 8.740% * 58.1353% (0.99 10.00 0.25 0.67) = 14.493% kept QD2 LEU 63 - QD PHE 95 5.30 +/- 0.59 6.127% * 5.3258% (0.31 1.00 0.74 4.33) = 0.931% QD1 LEU 73 - QD PHE 95 8.83 +/- 0.56 0.346% * 0.4199% (0.90 1.00 0.02 0.02) = 0.004% QD1 LEU 104 - QD PHE 95 10.17 +/- 0.47 0.130% * 0.3911% (0.84 1.00 0.02 0.02) = 0.001% QD2 LEU 80 - QD PHE 95 11.66 +/- 0.63 0.065% * 0.4590% (0.98 1.00 0.02 0.02) = 0.001% QG1 VAL 83 - QD PHE 95 10.66 +/- 0.43 0.111% * 0.1757% (0.38 1.00 0.02 0.02) = 0.001% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 248 (0.38, 7.02, 132.19 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 0.75, residual support = 1.49: T QG1 VAL 42 - QD PHE 95 3.89 +/- 0.45 95.099% * 96.6236% (0.65 10.00 0.75 1.49) = 99.969% kept T QB ALA 47 - QD PHE 95 9.18 +/- 0.37 0.670% * 3.0439% (0.76 10.00 0.02 0.02) = 0.022% QB ALA 64 - QD PHE 95 7.30 +/- 0.62 2.929% * 0.2096% (0.53 1.00 0.02 0.02) = 0.007% HG2 LYS+ 112 - QD PHE 95 8.27 +/- 0.81 1.302% * 0.1229% (0.31 1.00 0.02 0.02) = 0.002% Distance limit 4.06 A violated in 0 structures by 0.08 A, kept. Peak 249 (3.70, 6.83, 120.22 ppm): 7 chemical-shift based assignments, quality = 0.707, support = 3.27, residual support = 7.15: HA ILE 119 - HD2 HIS 122 2.58 +/- 0.95 89.501% * 45.7027% (0.73 3.08 7.54) = 87.968% kept HA THR 118 - HD2 HIS 122 4.65 +/- 0.27 10.481% * 53.3789% (0.57 4.62 4.25) = 12.032% kept HD3 PRO 58 - HD2 HIS 122 12.25 +/- 0.88 0.011% * 0.1261% (0.31 0.02 0.02) = 0.000% HA VAL 75 - HD2 HIS 122 17.87 +/- 0.28 0.002% * 0.2313% (0.57 0.02 0.02) = 0.000% HA2 GLY 109 - HD2 HIS 122 16.18 +/- 0.27 0.003% * 0.1136% (0.28 0.02 0.02) = 0.000% HA ALA 84 - HD2 HIS 122 20.49 +/- 0.68 0.001% * 0.1832% (0.45 0.02 0.02) = 0.000% HB2 TRP 49 - HD2 HIS 122 25.17 +/- 0.84 0.000% * 0.2643% (0.65 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 250 (3.47, 6.83, 120.22 ppm): 4 chemical-shift based assignments, quality = 0.487, support = 3.92, residual support = 74.1: O T HB2 HIS 122 - HD2 HIS 122 3.76 +/- 0.40 99.808% * 99.7225% (0.49 10.00 3.92 74.11) = 100.000% kept HA LYS+ 112 - HD2 HIS 122 11.25 +/- 0.65 0.170% * 0.1566% (0.76 1.00 0.02 0.02) = 0.000% HB THR 46 - HD2 HIS 122 15.86 +/- 0.46 0.020% * 0.0511% (0.25 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - HD2 HIS 122 25.15 +/- 0.50 0.001% * 0.0699% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 251 (2.76, 6.83, 120.22 ppm): 4 chemical-shift based assignments, quality = 0.957, support = 4.16, residual support = 73.6: O T HB3 HIS 122 - HD2 HIS 122 3.03 +/- 0.38 85.637% * 85.6291% (0.97 10.00 4.14 74.11) = 97.276% kept QE LYS+ 121 - HD2 HIS 122 5.38 +/- 1.56 14.361% * 14.3010% (0.69 1.00 4.69 55.00) = 2.724% kept HG2 GLN 30 - HD2 HIS 122 19.15 +/- 0.66 0.001% * 0.0198% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HD2 HIS 122 25.15 +/- 0.58 0.000% * 0.0502% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 252 (1.88, 6.83, 120.22 ppm): 13 chemical-shift based assignments, quality = 0.373, support = 0.0196, residual support = 0.0196: HB3 ASP- 105 - HD2 HIS 122 5.71 +/- 1.10 83.674% * 4.4223% (0.34 0.02 0.02) = 79.701% kept QB LYS+ 106 - HD2 HIS 122 9.45 +/- 0.67 4.724% * 8.3868% (0.65 0.02 0.02) = 8.534% kept HG3 PRO 68 - HD2 HIS 122 10.86 +/- 2.86 8.395% * 3.2327% (0.25 0.02 0.02) = 5.845% kept HB ILE 56 - HD2 HIS 122 13.35 +/- 0.60 0.774% * 12.7077% (0.98 0.02 0.02) = 2.119% kept HB3 PRO 58 - HD2 HIS 122 12.90 +/- 1.05 1.056% * 7.8633% (0.61 0.02 0.02) = 1.788% kept HB3 LYS+ 38 - HD2 HIS 122 16.69 +/- 0.69 0.179% * 12.9357% (1.00 0.02 0.02) = 0.498% HB ILE 103 - HD2 HIS 122 13.26 +/- 1.09 0.587% * 3.6046% (0.28 0.02 0.02) = 0.456% HB3 GLN 30 - HD2 HIS 122 17.38 +/- 0.63 0.145% * 11.9677% (0.92 0.02 0.02) = 0.374% QB LYS+ 33 - HD2 HIS 122 16.17 +/- 0.52 0.241% * 5.8124% (0.45 0.02 0.02) = 0.302% HB2 MET 92 - HD2 HIS 122 18.17 +/- 0.53 0.116% * 10.3811% (0.80 0.02 0.02) = 0.260% HG2 ARG+ 54 - HD2 HIS 122 19.97 +/- 0.86 0.069% * 4.0014% (0.31 0.02 0.02) = 0.060% QB LYS+ 81 - HD2 HIS 122 23.84 +/- 0.49 0.021% * 7.8633% (0.61 0.02 0.02) = 0.036% HB3 GLN 90 - HD2 HIS 122 24.28 +/- 0.59 0.019% * 6.8209% (0.53 0.02 0.02) = 0.028% Distance limit 4.31 A violated in 16 structures by 1.34 A, eliminated. Peak unassigned. Peak 253 (1.67, 6.83, 120.22 ppm): 11 chemical-shift based assignments, quality = 0.911, support = 5.93, residual support = 54.5: HB2 LYS+ 121 - HD2 HIS 122 4.00 +/- 0.32 92.699% * 69.5550% (0.92 5.97 55.00) = 96.991% kept HB2 LEU 123 - HD2 HIS 122 6.53 +/- 0.97 6.868% * 29.1184% (0.53 4.39 38.53) = 3.008% kept QD LYS+ 65 - HD2 HIS 122 12.53 +/- 0.94 0.124% * 0.2386% (0.95 0.02 0.02) = 0.000% QD LYS+ 102 - HD2 HIS 122 14.60 +/- 1.23 0.052% * 0.1928% (0.76 0.02 0.02) = 0.000% HD2 LYS+ 74 - HD2 HIS 122 14.26 +/- 1.08 0.055% * 0.0947% (0.38 0.02 0.02) = 0.000% QB ALA 57 - HD2 HIS 122 12.76 +/- 0.69 0.109% * 0.0389% (0.15 0.02 0.02) = 0.000% QD LYS+ 38 - HD2 HIS 122 17.08 +/- 0.69 0.017% * 0.2517% (1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HD2 HIS 122 16.52 +/- 0.60 0.022% * 0.1428% (0.57 0.02 0.02) = 0.000% HD2 LYS+ 111 - HD2 HIS 122 15.06 +/- 0.46 0.037% * 0.0701% (0.28 0.02 0.02) = 0.000% HB VAL 83 - HD2 HIS 122 20.42 +/- 0.77 0.006% * 0.2472% (0.98 0.02 0.02) = 0.000% HB3 MET 92 - HD2 HIS 122 18.04 +/- 0.69 0.013% * 0.0499% (0.20 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.04 A, kept. Peak 254 (1.53, 6.83, 120.22 ppm): 9 chemical-shift based assignments, quality = 0.797, support = 5.04, residual support = 55.0: HB3 LYS+ 121 - HD2 HIS 122 4.86 +/- 0.99 45.626% * 71.4617% (1.00 4.87 55.00) = 69.465% kept HD2 LYS+ 121 - HD2 HIS 122 4.34 +/- 1.46 52.637% * 27.2205% (0.34 5.42 55.00) = 30.526% kept QD LYS+ 66 - HD2 HIS 122 8.69 +/- 1.13 0.964% * 0.2137% (0.73 0.02 0.02) = 0.004% HG LEU 104 - HD2 HIS 122 8.83 +/- 0.93 0.547% * 0.2937% (1.00 0.02 0.02) = 0.003% HB3 LYS+ 111 - HD2 HIS 122 12.67 +/- 0.37 0.077% * 0.2841% (0.97 0.02 0.02) = 0.000% HG2 LYS+ 65 - HD2 HIS 122 12.45 +/- 1.08 0.104% * 0.0818% (0.28 0.02 0.02) = 0.000% HD3 LYS+ 74 - HD2 HIS 122 15.09 +/- 0.80 0.028% * 0.2784% (0.95 0.02 0.02) = 0.000% HG2 LYS+ 33 - HD2 HIS 122 17.74 +/- 1.60 0.011% * 0.1004% (0.34 0.02 0.02) = 0.000% QG2 THR 26 - HD2 HIS 122 18.41 +/- 0.52 0.008% * 0.0655% (0.22 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.02 A, kept. Peak 255 (0.98, 6.83, 120.22 ppm): 8 chemical-shift based assignments, quality = 0.479, support = 0.988, residual support = 6.43: QG2 ILE 119 - HD2 HIS 122 4.42 +/- 0.82 57.332% * 17.9773% (0.18 1.00 1.17 7.54) = 62.993% kept QD2 LEU 40 - HD2 HIS 122 6.33 +/- 0.59 8.291% * 65.8063% (1.00 1.00 0.75 5.04) = 33.345% kept QD1 LEU 67 - HD2 HIS 122 6.27 +/- 2.73 33.163% * 1.7509% (1.00 1.00 0.02 0.02) = 3.549% kept QG2 ILE 103 - HD2 HIS 122 9.47 +/- 0.96 0.827% * 1.6935% (0.97 1.00 0.02 0.02) = 0.086% T HB VAL 75 - HD2 HIS 122 16.36 +/- 0.92 0.020% * 9.9351% (0.57 10.00 0.02 0.02) = 0.012% QD1 ILE 103 - HD2 HIS 122 11.63 +/- 0.94 0.207% * 0.5416% (0.31 1.00 0.02 0.02) = 0.007% QD2 LEU 71 - HD2 HIS 122 11.71 +/- 0.49 0.142% * 0.7214% (0.41 1.00 0.02 0.02) = 0.006% HG3 LYS+ 74 - HD2 HIS 122 16.16 +/- 0.78 0.020% * 1.5738% (0.90 1.00 0.02 0.02) = 0.002% Distance limit 4.24 A violated in 0 structures by 0.03 A, kept. Peak 257 (0.84, 6.83, 120.22 ppm): 6 chemical-shift based assignments, quality = 0.486, support = 4.48, residual support = 38.5: QD1 LEU 123 - HD2 HIS 122 4.31 +/- 1.03 70.681% * 52.7313% (0.49 4.52 38.53) = 94.726% kept QD2 LEU 123 - HD2 HIS 122 6.66 +/- 0.86 4.343% * 46.4062% (0.49 3.97 38.53) = 5.122% kept HB3 LEU 104 - HD2 HIS 122 7.61 +/- 1.22 9.938% * 0.4007% (0.84 0.02 0.02) = 0.101% QG1 VAL 70 - HD2 HIS 122 5.80 +/- 0.83 14.631% * 0.1334% (0.28 0.02 0.02) = 0.050% QD1 LEU 71 - HD2 HIS 122 11.52 +/- 0.69 0.199% * 0.2335% (0.49 0.02 0.02) = 0.001% QG1 VAL 18 - HD2 HIS 122 11.52 +/- 1.11 0.210% * 0.0949% (0.20 0.02 0.02) = 0.001% Distance limit 4.38 A violated in 3 structures by 0.31 A, kept. Peak 258 (0.24, 6.83, 120.22 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 1.24, residual support = 4.25: T QG2 THR 118 - HD2 HIS 122 3.15 +/- 0.15 100.000% *100.0000% (0.69 10.00 1.24 4.25) = 100.000% kept Distance limit 3.07 A violated in 0 structures by 0.11 A, kept. Peak 259 (-1.01, 8.33, 138.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 260 (1.38, 7.32, 120.14 ppm): 30 chemical-shift based assignments, quality = 0.937, support = 1.32, residual support = 12.5: HB3 LEU 73 - HE3 TRP 27 3.73 +/- 0.52 89.233% * 86.6205% (0.94 1.32 12.50) = 99.947% kept HG3 LYS+ 65 - HN LEU 67 6.58 +/- 0.59 4.948% * 0.2112% (0.15 0.02 0.02) = 0.014% HG3 LYS+ 33 - HE3 TRP 27 9.41 +/- 1.49 0.743% * 1.3819% (0.99 0.02 0.02) = 0.013% HB VAL 42 - HE3 TRP 27 9.42 +/- 0.46 0.424% * 1.3576% (0.97 0.02 0.02) = 0.007% HB3 LYS+ 74 - HE3 TRP 27 7.82 +/- 0.48 1.148% * 0.4275% (0.31 0.02 0.02) = 0.006% HB2 LEU 80 - HE3 TRP 27 7.51 +/- 0.33 1.620% * 0.2426% (0.17 0.02 8.28) = 0.005% QB LEU 98 - HE3 TRP 27 10.48 +/- 0.48 0.249% * 0.7841% (0.56 0.02 0.02) = 0.003% HB VAL 42 - HN LEU 67 8.64 +/- 0.23 0.711% * 0.2112% (0.15 0.02 0.02) = 0.002% QB ALA 84 - HE3 TRP 27 10.31 +/- 0.28 0.239% * 0.2741% (0.20 0.02 0.02) = 0.001% HG LEU 98 - HE3 TRP 27 10.30 +/- 0.73 0.275% * 0.1874% (0.13 0.02 0.02) = 0.001% HG3 LYS+ 106 - HE3 TRP 27 15.65 +/- 0.81 0.023% * 1.0585% (0.76 0.02 0.02) = 0.000% QB ALA 12 - HE3 TRP 27 17.81 +/- 1.61 0.012% * 1.1569% (0.83 0.02 0.02) = 0.000% HG3 LYS+ 65 - HE3 TRP 27 18.10 +/- 1.21 0.009% * 1.3576% (0.97 0.02 0.02) = 0.000% HB3 LEU 73 - HN LEU 67 13.29 +/- 0.48 0.060% * 0.2039% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 102 - HE3 TRP 27 18.70 +/- 1.15 0.008% * 1.2785% (0.91 0.02 0.02) = 0.000% HB3 PRO 93 - HE3 TRP 27 15.38 +/- 0.74 0.024% * 0.3084% (0.22 0.02 0.02) = 0.000% QB ALA 12 - HN LEU 67 14.86 +/- 1.69 0.038% * 0.1800% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LEU 67 15.52 +/- 1.21 0.025% * 0.2150% (0.15 0.02 0.02) = 0.000% QB LEU 98 - HN LEU 67 13.82 +/- 0.50 0.043% * 0.1220% (0.09 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN LEU 67 13.39 +/- 1.64 0.051% * 0.0599% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LEU 67 14.14 +/- 0.50 0.036% * 0.0665% (0.05 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LEU 67 16.93 +/- 0.66 0.013% * 0.1647% (0.12 0.02 0.02) = 0.000% HD3 LYS+ 121 - HE3 TRP 27 20.01 +/- 2.43 0.005% * 0.3851% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 112 - HE3 TRP 27 24.17 +/- 0.46 0.001% * 1.2014% (0.86 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LEU 67 17.94 +/- 0.62 0.009% * 0.1869% (0.13 0.02 0.02) = 0.000% HG LEU 98 - HN LEU 67 14.51 +/- 0.67 0.031% * 0.0292% (0.02 0.02 0.02) = 0.000% HB3 PRO 93 - HN LEU 67 16.78 +/- 0.75 0.013% * 0.0480% (0.03 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LEU 67 21.16 +/- 1.28 0.003% * 0.1989% (0.14 0.02 0.02) = 0.000% QB ALA 84 - HN LEU 67 20.49 +/- 0.52 0.004% * 0.0426% (0.03 0.02 0.02) = 0.000% HB2 LEU 80 - HN LEU 67 21.54 +/- 0.53 0.003% * 0.0377% (0.03 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.03 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 : 123 with multiple volume contributions : 81 eliminated by violation filter : 19 Peaks: selected : 244 without assignment : 36 with assignment : 208 with unique assignment : 146 with multiple assignment : 62 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 : 176 Atoms with eliminated volume contribution > 2.5: HZ3 TRP 87 4.0 QD PHE 97 3.0