- 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 = 0.942, support = 3.37, residual support = 43.7: O HA MET 11 - HN MET 11 2.87 +/- 0.04 96.552% * 66.3199% (0.95 3.39 44.19) = 98.360% kept HA ALA 12 - HN MET 11 5.08 +/- 0.32 3.417% * 31.2501% (0.73 2.08 12.44) = 1.640% kept HA GLU- 14 - HN MET 11 11.35 +/- 0.81 0.029% * 0.2510% (0.61 0.02 0.02) = 0.000% HA THR 39 - HN MET 11 21.02 +/- 4.21 0.002% * 0.1277% (0.31 0.02 0.02) = 0.000% HA ASP- 44 - HN MET 11 29.37 +/- 1.76 0.000% * 0.3820% (0.92 0.02 0.02) = 0.000% HA ILE 103 - HN MET 11 30.98 +/- 3.52 0.000% * 0.3163% (0.76 0.02 0.02) = 0.000% HB THR 77 - HN MET 11 36.01 +/- 1.74 0.000% * 0.3590% (0.87 0.02 0.02) = 0.000% HA ASP- 86 - HN MET 11 36.18 +/- 2.75 0.000% * 0.2843% (0.69 0.02 0.02) = 0.000% HA GLU- 79 - HN MET 11 32.57 +/- 2.11 0.000% * 0.1553% (0.38 0.02 0.02) = 0.000% HA SER 85 - HN MET 11 38.17 +/- 2.28 0.000% * 0.3590% (0.87 0.02 0.02) = 0.000% HA LEU 104 - HN MET 11 33.02 +/- 3.68 0.000% * 0.1032% (0.25 0.02 0.02) = 0.000% HA1 GLY 51 - HN MET 11 40.65 +/- 1.27 0.000% * 0.0921% (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 = 0.504, support = 2.98, residual support = 12.3: O HA MET 11 - HN ALA 12 2.55 +/- 0.11 64.765% * 37.9317% (0.32 3.43 12.44) = 53.808% kept O HA ALA 12 - HN ALA 12 2.83 +/- 0.06 35.123% * 60.0418% (0.71 2.45 12.16) = 46.191% kept HA GLU- 14 - HN ALA 12 7.72 +/- 0.81 0.111% * 0.4929% (0.72 0.02 0.02) = 0.001% HA ASP- 44 - HN ALA 12 25.83 +/- 1.50 0.000% * 0.2031% (0.30 0.02 0.02) = 0.000% HA LEU 104 - HN ALA 12 29.98 +/- 2.90 0.000% * 0.3775% (0.55 0.02 0.02) = 0.000% HA ASP- 86 - HN ALA 12 33.27 +/- 2.28 0.000% * 0.4929% (0.72 0.02 0.02) = 0.000% HA ILE 103 - HN ALA 12 27.90 +/- 2.80 0.000% * 0.1232% (0.18 0.02 0.02) = 0.000% HB THR 77 - HN ALA 12 32.76 +/- 1.46 0.000% * 0.1685% (0.25 0.02 0.02) = 0.000% HA SER 85 - HN ALA 12 35.11 +/- 1.90 0.000% * 0.1685% (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 = 1.69, residual support = 5.15: O HA ALA 12 - HN SER 13 2.53 +/- 0.20 97.849% * 39.0181% (0.14 1.70 5.11) = 97.071% kept HA GLU- 14 - HN SER 13 4.90 +/- 0.36 2.151% * 53.5501% (0.20 1.59 6.65) = 2.929% kept HA PHE 59 - HN SER 13 24.72 +/- 0.91 0.000% * 1.7881% (0.53 0.02 0.02) = 0.000% HA TRP 87 - HN SER 13 31.51 +/- 1.49 0.000% * 3.3313% (0.98 0.02 0.02) = 0.000% HA LEU 104 - HN SER 13 29.29 +/- 2.11 0.000% * 1.7881% (0.53 0.02 0.02) = 0.000% HA ASP- 86 - HN SER 13 32.07 +/- 1.49 0.000% * 0.5244% (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 = 7.65: O QB SER 13 - HN SER 13 2.84 +/- 0.35 99.982% * 95.3821% (0.87 2.06 7.65) = 100.000% kept HB3 SER 37 - HN SER 13 15.76 +/- 3.06 0.010% * 1.0477% (0.98 0.02 0.02) = 0.000% HB THR 39 - HN SER 13 16.14 +/- 2.67 0.007% * 0.9586% (0.90 0.02 0.02) = 0.000% HB THR 118 - HN SER 13 28.90 +/- 1.26 0.000% * 0.9586% (0.90 0.02 0.02) = 0.000% HA ILE 89 - HN SER 13 31.61 +/- 1.09 0.000% * 1.0477% (0.98 0.02 0.02) = 0.000% HB3 SER 82 - HN SER 13 29.28 +/- 1.51 0.000% * 0.6052% (0.57 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 = 51.3: O HA GLN 17 - HN VAL 18 2.56 +/- 0.06 99.700% * 98.3719% (0.81 5.47 51.31) = 100.000% kept HA GLU- 15 - HN VAL 18 6.96 +/- 0.09 0.252% * 0.1073% (0.24 0.02 0.02) = 0.000% HA VAL 42 - HN VAL 18 11.40 +/- 0.32 0.013% * 0.3973% (0.89 0.02 0.02) = 0.000% HA PRO 58 - HN VAL 18 10.45 +/- 0.33 0.022% * 0.0958% (0.21 0.02 0.02) = 0.000% HA THR 46 - HN VAL 18 13.57 +/- 0.43 0.005% * 0.3289% (0.74 0.02 0.02) = 0.000% HA SER 13 - HN VAL 18 13.19 +/- 0.63 0.006% * 0.1073% (0.24 0.02 0.02) = 0.000% HA SER 37 - HN VAL 18 18.47 +/- 0.59 0.001% * 0.3595% (0.81 0.02 0.02) = 0.000% HA PHE 55 - HN VAL 18 17.02 +/- 0.80 0.001% * 0.1468% (0.33 0.02 0.02) = 0.000% HA GLN 90 - HN VAL 18 19.76 +/- 1.02 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 = 5.79, residual support = 77.7: O HA VAL 18 - HN VAL 18 2.90 +/- 0.02 99.340% * 96.2172% (0.36 5.79 77.65) = 99.997% kept HA1 GLY 16 - HN VAL 18 6.77 +/- 0.10 0.612% * 0.3972% (0.43 0.02 0.02) = 0.003% HA VAL 70 - HN VAL 18 10.85 +/- 0.40 0.037% * 0.7685% (0.84 0.02 0.02) = 0.000% HB2 SER 37 - HN VAL 18 16.17 +/- 0.65 0.003% * 0.7094% (0.77 0.02 0.02) = 0.000% HA GLN 116 - HN VAL 18 17.36 +/- 0.80 0.002% * 0.7685% (0.84 0.02 0.02) = 0.000% HA LYS+ 33 - HN VAL 18 16.56 +/- 0.45 0.003% * 0.5016% (0.55 0.02 0.02) = 0.000% HA GLU- 29 - HN VAL 18 17.61 +/- 0.47 0.002% * 0.3642% (0.40 0.02 0.02) = 0.000% HB2 SER 82 - HN VAL 18 22.35 +/- 0.88 0.000% * 0.2734% (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 2.40 +/- 0.19 98.847% * 49.3373% (0.67 2.10 6.65) = 98.889% kept HA GLU- 15 - HN GLU- 14 5.20 +/- 0.43 1.131% * 48.4220% (0.67 2.06 1.56) = 1.111% kept HA GLN 17 - HN GLU- 14 10.30 +/- 0.47 0.017% * 0.3530% (0.51 0.02 0.02) = 0.000% HA SER 37 - HN GLU- 14 15.58 +/- 2.16 0.002% * 0.3530% (0.51 0.02 0.02) = 0.000% HA LEU 40 - HN GLU- 14 17.97 +/- 1.61 0.001% * 0.4061% (0.58 0.02 0.02) = 0.000% HA PRO 58 - HN GLU- 14 21.15 +/- 0.60 0.000% * 0.4599% (0.66 0.02 0.02) = 0.000% HA VAL 42 - HN GLU- 14 18.75 +/- 1.16 0.001% * 0.0962% (0.14 0.02 0.02) = 0.000% HA THR 46 - HN GLU- 14 24.11 +/- 0.77 0.000% * 0.3893% (0.56 0.02 0.02) = 0.000% HA LEU 123 - HN GLU- 14 21.89 +/- 1.49 0.000% * 0.1082% (0.16 0.02 0.02) = 0.000% HA ILE 56 - HN GLU- 14 25.52 +/- 0.64 0.000% * 0.0750% (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 = 4.39, residual support = 18.6: HN GLN 17 - HN GLY 16 2.42 +/- 0.10 99.990% * 88.8651% (0.13 4.39 18.56) = 100.000% kept HN ALA 61 - HN GLY 16 13.14 +/- 0.43 0.004% * 2.9663% (0.97 0.02 0.02) = 0.000% HN THR 39 - HN GLY 16 12.90 +/- 0.90 0.005% * 0.4618% (0.15 0.02 0.02) = 0.000% HN TRP 27 - HN GLY 16 17.91 +/- 0.48 0.001% * 2.0558% (0.67 0.02 0.02) = 0.000% HE3 TRP 87 - HN GLY 16 22.43 +/- 0.79 0.000% * 2.7627% (0.90 0.02 0.02) = 0.000% HN ALA 91 - HN GLY 16 26.39 +/- 0.78 0.000% * 2.8883% (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 = 4.39, residual support = 18.6: T HN GLY 16 - HN GLN 17 2.42 +/- 0.10 100.000% * 99.8536% (1.00 10.00 4.39 18.56) = 100.000% kept HN SER 117 - HN GLN 17 21.92 +/- 0.63 0.000% * 0.0898% (0.90 1.00 0.02 0.02) = 0.000% HN SER 82 - HN GLN 17 23.82 +/- 0.65 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 = 0.507, support = 2.65, residual support = 8.45: O HA GLU- 15 - HN GLY 16 2.72 +/- 0.09 96.816% * 30.2422% (0.47 2.63 7.74) = 93.436% kept HA GLN 17 - HN GLY 16 4.86 +/- 0.08 3.031% * 67.8515% (0.97 2.90 18.56) = 6.563% kept HA SER 13 - HN GLY 16 8.63 +/- 0.73 0.128% * 0.2296% (0.47 0.02 0.02) = 0.001% HA VAL 42 - HN GLY 16 13.35 +/- 0.67 0.008% * 0.3240% (0.67 0.02 0.02) = 0.000% HA SER 37 - HN GLY 16 14.44 +/- 0.88 0.005% * 0.4675% (0.97 0.02 0.02) = 0.000% HA LEU 40 - HN GLY 16 13.22 +/- 0.93 0.008% * 0.1456% (0.30 0.02 0.02) = 0.000% HA PRO 58 - HN GLY 16 15.47 +/- 0.49 0.003% * 0.2115% (0.44 0.02 0.02) = 0.000% HA THR 46 - HN GLY 16 19.77 +/- 0.45 0.001% * 0.4552% (0.94 0.02 0.02) = 0.000% HA PHE 55 - HN GLY 16 22.46 +/- 1.09 0.000% * 0.0728% (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 = 0.828, support = 0.0198, residual support = 0.0198: HA VAL 18 - HN GLY 16 6.47 +/- 0.12 74.649% * 12.6997% (0.90 0.02 0.02) = 85.425% kept HA VAL 70 - HN GLY 16 7.99 +/- 0.85 24.069% * 6.1679% (0.44 0.02 0.02) = 13.377% kept HA LYS+ 33 - HN GLY 16 14.07 +/- 0.70 0.724% * 10.5138% (0.75 0.02 0.02) = 0.686% HA GLU- 29 - HN GLY 16 17.44 +/- 0.73 0.198% * 12.3380% (0.87 0.02 0.02) = 0.220% HA GLN 32 - HN GLY 16 17.40 +/- 0.72 0.200% * 9.4500% (0.67 0.02 0.02) = 0.170% HA GLN 116 - HN GLY 16 20.22 +/- 0.85 0.082% * 6.1679% (0.44 0.02 0.02) = 0.046% HA SER 48 - HN GLY 16 24.39 +/- 0.66 0.027% * 12.6997% (0.90 0.02 0.02) = 0.030% HB2 SER 82 - HN GLY 16 25.93 +/- 1.12 0.019% * 13.2768% (0.94 0.02 0.02) = 0.022% HD2 PRO 52 - HN GLY 16 25.44 +/- 0.61 0.020% * 6.6964% (0.47 0.02 0.02) = 0.012% HA ALA 88 - HN GLY 16 27.63 +/- 0.58 0.012% * 9.9899% (0.71 0.02 0.02) = 0.011% Distance limit 3.37 A violated in 20 structures by 2.79 A, eliminated. Peak unassigned. Peak 280 (4.42, 7.69, 115.83 ppm): 9 chemical-shift based assignments, quality = 0.928, support = 4.91, residual support = 73.0: O HA GLN 17 - HN GLN 17 2.88 +/- 0.01 58.643% * 81.9587% (0.99 5.30 83.38) = 87.402% kept HA GLU- 15 - HN GLN 17 3.05 +/- 0.08 41.285% * 16.7799% (0.49 2.21 0.88) = 12.598% kept HA SER 13 - HN GLN 17 9.50 +/- 0.66 0.051% * 0.1519% (0.49 0.02 0.02) = 0.000% HA VAL 42 - HN GLN 17 12.81 +/- 0.54 0.008% * 0.2144% (0.69 0.02 0.02) = 0.000% HA SER 37 - HN GLN 17 15.89 +/- 0.79 0.002% * 0.3094% (0.99 0.02 0.02) = 0.000% HA PRO 58 - HN GLN 17 13.85 +/- 0.37 0.005% * 0.1399% (0.45 0.02 0.02) = 0.000% HA LEU 40 - HN GLN 17 13.85 +/- 0.77 0.005% * 0.0963% (0.31 0.02 0.02) = 0.000% HA THR 46 - HN GLN 17 17.75 +/- 0.42 0.001% * 0.3012% (0.97 0.02 0.02) = 0.000% HA PHE 55 - HN GLN 17 20.77 +/- 0.93 0.000% * 0.0482% (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 = 83.4: O T HE21 GLN 17 - HE22 GLN 17 1.73 +/- 0.00 100.000% * 98.2610% (0.70 10.00 1.00 83.38) = 100.000% kept T HE21 GLN 17 - HE22 GLN 32 23.04 +/- 2.29 0.000% * 1.1303% (0.40 10.00 0.02 0.02) = 0.000% HN ALA 124 - HE22 GLN 17 21.70 +/- 1.21 0.000% * 0.1876% (0.67 1.00 0.02 0.02) = 0.000% HN LEU 123 - HE22 GLN 17 21.69 +/- 0.96 0.000% * 0.1720% (0.61 1.00 0.02 0.02) = 0.000% HN ALA 120 - HE22 GLN 17 22.68 +/- 1.05 0.000% * 0.0268% (0.10 1.00 0.02 0.02) = 0.000% HN LEU 123 - HE22 GLN 32 28.98 +/- 1.22 0.000% * 0.0989% (0.35 1.00 0.02 0.02) = 0.000% HN ALA 124 - HE22 GLN 32 30.28 +/- 1.45 0.000% * 0.1079% (0.38 1.00 0.02 0.02) = 0.000% HN ALA 120 - HE22 GLN 32 31.18 +/- 1.06 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 = 83.4: O HE22 GLN 17 - HE21 GLN 17 1.73 +/- 0.00 100.000% * 95.1713% (0.63 1.00 83.38) = 100.000% kept HD2 HIS 122 - HE21 GLN 17 18.22 +/- 1.21 0.000% * 1.4579% (0.48 0.02 0.02) = 0.000% HE22 GLN 116 - HE21 GLN 17 21.73 +/- 2.10 0.000% * 1.5412% (0.51 0.02 0.02) = 0.000% HE22 GLN 32 - HE21 GLN 17 23.04 +/- 2.29 0.000% * 1.0331% (0.34 0.02 0.02) = 0.000% HE22 GLN 90 - HE21 GLN 17 27.57 +/- 2.05 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 = 0.333, support = 3.59, residual support = 27.0: O HA1 GLY 16 - HN GLN 17 3.25 +/- 0.04 89.933% * 23.1026% (0.22 3.50 18.56) = 74.078% kept HA VAL 18 - HN GLN 17 4.70 +/- 0.04 9.819% * 74.0328% (0.65 3.86 51.31) = 25.917% kept HA VAL 70 - HN GLN 17 9.06 +/- 0.70 0.212% * 0.5914% (1.00 0.02 0.02) = 0.004% HB2 SER 37 - HN GLN 17 13.51 +/- 0.81 0.019% * 0.3119% (0.53 0.02 0.02) = 0.000% HA LYS+ 33 - HN GLN 17 14.74 +/- 0.61 0.011% * 0.4951% (0.84 0.02 0.02) = 0.000% HA GLU- 29 - HN GLN 17 17.18 +/- 0.63 0.004% * 0.4072% (0.69 0.02 0.02) = 0.000% HA GLN 116 - HN GLN 17 19.56 +/- 0.74 0.002% * 0.5914% (1.00 0.02 0.02) = 0.000% HB2 SER 82 - HN GLN 17 24.63 +/- 1.03 0.000% * 0.3356% (0.57 0.02 0.02) = 0.000% HA SER 48 - HN GLN 17 22.12 +/- 0.69 0.001% * 0.1320% (0.22 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.05 A, kept. Peak 288 (5.57, 8.93, 131.32 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 2.0, residual support = 4.46: HA LEU 73 - HN ILE 19 2.58 +/- 0.44 100.000% *100.0000% (0.87 2.00 4.46) = 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 = 4.84, residual support = 21.9: O HA VAL 18 - HN ILE 19 2.26 +/- 0.03 99.949% * 96.8722% (0.65 4.84 21.90) = 100.000% kept HA VAL 70 - HN ILE 19 9.68 +/- 0.31 0.017% * 0.6173% (1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HN ILE 19 9.00 +/- 0.25 0.025% * 0.1377% (0.22 0.02 0.02) = 0.000% HA LYS+ 33 - HN ILE 19 12.80 +/- 0.39 0.003% * 0.5168% (0.84 0.02 0.02) = 0.000% HA GLU- 29 - HN ILE 19 13.18 +/- 0.41 0.003% * 0.4250% (0.69 0.02 0.02) = 0.000% HB2 SER 37 - HN ILE 19 13.65 +/- 0.65 0.002% * 0.3255% (0.53 0.02 0.02) = 0.000% HA GLN 116 - HN ILE 19 19.22 +/- 0.57 0.000% * 0.6173% (1.00 0.02 0.02) = 0.000% HB2 SER 82 - HN ILE 19 18.59 +/- 0.94 0.000% * 0.3503% (0.57 0.02 0.02) = 0.000% HA SER 48 - HN ILE 19 17.80 +/- 0.52 0.000% * 0.1377% (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 = 6.85, residual support = 176.1: O HA ILE 19 - HN ILE 19 2.90 +/- 0.01 99.961% * 99.1497% (0.87 6.85 176.06) = 100.000% kept HA THR 26 - HN ILE 19 11.30 +/- 0.30 0.029% * 0.1756% (0.53 0.02 0.02) = 0.000% HA GLU- 25 - HN ILE 19 15.15 +/- 0.32 0.005% * 0.2159% (0.65 0.02 0.02) = 0.000% HA CYS 53 - HN ILE 19 16.48 +/- 0.59 0.003% * 0.3330% (1.00 0.02 0.02) = 0.000% HA SER 82 - HN ILE 19 19.36 +/- 0.57 0.001% * 0.0515% (0.15 0.02 0.02) = 0.000% HA GLU- 114 - HN ILE 19 21.63 +/- 0.43 0.001% * 0.0743% (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 = 25.3: O HA ILE 19 - HN ALA 20 2.29 +/- 0.06 99.980% * 98.9679% (0.97 5.05 25.32) = 100.000% kept HA THR 26 - HN ALA 20 9.82 +/- 0.43 0.017% * 0.1524% (0.38 0.02 0.02) = 0.000% HA GLU- 25 - HN ALA 20 13.83 +/- 0.33 0.002% * 0.3252% (0.80 0.02 0.02) = 0.000% HA CYS 53 - HN ALA 20 17.04 +/- 0.49 0.001% * 0.3981% (0.98 0.02 0.02) = 0.000% HA SER 82 - HN ALA 20 18.36 +/- 0.54 0.000% * 0.1013% (0.25 0.02 0.02) = 0.000% HA GLU- 114 - HN ALA 20 24.59 +/- 0.48 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 = 3.14, residual support = 15.2: O HA ALA 20 - HN ALA 20 2.92 +/- 0.03 99.929% * 99.6539% (0.97 3.14 15.22) = 100.000% kept HA LEU 71 - HN ALA 20 9.84 +/- 0.39 0.071% * 0.3461% (0.53 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 293 (8.46, 7.93, 121.01 ppm): 10 chemical-shift based assignments, quality = 0.764, support = 3.87, residual support = 10.2: T HN LYS+ 74 - HN CYS 21 2.22 +/- 0.31 99.942% * 99.2410% (0.76 10.00 3.87 10.20) = 100.000% kept HN THR 46 - HN CYS 21 8.63 +/- 0.29 0.037% * 0.1299% (1.00 1.00 0.02 0.02) = 0.000% HN LYS+ 112 - HN ILE 119 9.87 +/- 0.26 0.019% * 0.0102% (0.08 1.00 0.02 0.02) = 0.000% T HN LYS+ 74 - HN ILE 119 17.99 +/- 0.56 0.001% * 0.3136% (0.24 10.00 0.02 0.02) = 0.000% HN MET 92 - HN CYS 21 17.23 +/- 0.46 0.001% * 0.1228% (0.95 1.00 0.02 0.02) = 0.000% HN THR 46 - HN ILE 119 17.26 +/- 0.36 0.001% * 0.0410% (0.32 1.00 0.02 0.02) = 0.000% HN MET 92 - HN ILE 119 19.07 +/- 0.30 0.000% * 0.0388% (0.30 1.00 0.02 0.02) = 0.000% HN MET 11 - HN CYS 21 23.66 +/- 1.72 0.000% * 0.0534% (0.41 1.00 0.02 0.02) = 0.000% HN LYS+ 112 - HN CYS 21 22.85 +/- 0.35 0.000% * 0.0324% (0.25 1.00 0.02 0.02) = 0.000% HN MET 11 - HN ILE 119 33.27 +/- 2.20 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 = 2.95, residual support = 15.5: O HA ALA 20 - HN CYS 21 2.22 +/- 0.01 99.990% * 99.2607% (0.95 2.95 15.45) = 100.000% kept HA LEU 71 - HN CYS 21 10.67 +/- 0.34 0.008% * 0.1581% (0.22 0.02 0.02) = 0.000% HA LYS+ 102 - HN CYS 21 18.81 +/- 0.65 0.000% * 0.2423% (0.34 0.02 0.02) = 0.000% HA ALA 20 - HN ILE 119 19.43 +/- 0.68 0.000% * 0.2123% (0.30 0.02 0.02) = 0.000% HA LEU 71 - HN ILE 119 16.69 +/- 0.46 0.001% * 0.0500% (0.07 0.02 0.02) = 0.000% HA LYS+ 102 - HN ILE 119 17.95 +/- 0.26 0.000% * 0.0766% (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 +/- 0.02 99.991% * 98.9879% (0.83 3.84 41.02) = 100.000% kept HA SER 117 - HN ASP- 62 13.32 +/- 0.49 0.009% * 0.3883% (0.63 0.02 0.02) = 0.000% HB THR 26 - HN ASP- 62 21.50 +/- 0.43 0.000% * 0.5301% (0.85 0.02 0.02) = 0.000% HA SER 82 - HN ASP- 62 24.72 +/- 0.50 0.000% * 0.0937% (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 = 6.65: HA PHE 59 - HN ASP- 62 3.56 +/- 0.21 98.580% * 92.4913% (0.52 1.50 6.65) = 99.981% kept HA ILE 56 - HN ASP- 62 7.38 +/- 0.42 1.308% * 1.2332% (0.52 0.02 0.02) = 0.018% HA LEU 123 - HN ASP- 62 12.05 +/- 0.67 0.072% * 0.9897% (0.42 0.02 0.02) = 0.001% HA ASP- 113 - HN ASP- 62 14.29 +/- 0.62 0.027% * 2.0287% (0.86 0.02 0.02) = 0.001% HA LYS+ 99 - HN ASP- 62 17.10 +/- 0.45 0.008% * 1.6281% (0.69 0.02 0.02) = 0.000% HA ASN 35 - HN ASP- 62 22.05 +/- 0.54 0.002% * 1.3153% (0.56 0.02 0.02) = 0.000% HA TRP 87 - HN ASP- 62 20.51 +/- 0.42 0.003% * 0.3137% (0.13 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.03 A, kept. Peak 297 (7.32, 9.10, 120.75 ppm): 6 chemical-shift based assignments, quality = 0.687, support = 3.39, residual support = 23.1: HN THR 23 - HN HIS 22 2.50 +/- 0.27 99.677% * 97.3222% (0.69 3.39 23.10) = 99.997% kept HE3 TRP 27 - HN HIS 22 6.77 +/- 0.47 0.289% * 0.8335% (1.00 0.02 0.02) = 0.002% HN LYS+ 81 - HN HIS 22 10.02 +/- 0.56 0.029% * 0.1463% (0.18 0.02 0.02) = 0.000% QE PHE 95 - HN HIS 22 14.43 +/- 0.86 0.004% * 0.6066% (0.73 0.02 0.02) = 0.000% QD PHE 55 - HN HIS 22 22.11 +/- 0.57 0.000% * 0.8335% (1.00 0.02 0.02) = 0.000% HN LEU 67 - HN HIS 22 19.50 +/- 0.41 0.001% * 0.2578% (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 = 0.945, support = 0.02, residual support = 5.29: HA ALA 20 - HN HIS 22 5.62 +/- 0.26 99.551% * 62.6587% (0.95 0.02 5.30) = 99.890% kept HA LEU 71 - HN HIS 22 14.07 +/- 0.34 0.416% * 14.7469% (0.22 0.02 0.02) = 0.098% HA LYS+ 102 - HN HIS 22 21.50 +/- 0.78 0.033% * 22.5944% (0.34 0.02 0.02) = 0.012% Distance limit 3.75 A violated in 20 structures by 1.87 A, eliminated. Peak unassigned. Peak 299 (8.11, 7.33, 104.59 ppm): 4 chemical-shift based assignments, quality = 0.68, support = 3.92, residual support = 14.4: T HN THR 26 - HN THR 23 4.41 +/- 0.07 73.379% * 94.4698% (0.69 10.00 3.95 14.55) = 97.969% kept HN LEU 80 - HN THR 23 5.26 +/- 0.24 26.519% * 5.4181% (0.34 1.00 2.31 7.33) = 2.031% kept HN ALA 34 - HN THR 23 13.48 +/- 0.31 0.092% * 0.0343% (0.25 1.00 0.02 0.02) = 0.000% HN CYS 53 - HN THR 23 19.75 +/- 0.43 0.009% * 0.0779% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.01 A, kept. Peak 300 (9.10, 7.33, 104.59 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 3.39, residual support = 23.1: T HN HIS 22 - HN THR 23 2.50 +/- 0.27 99.377% * 99.9047% (0.99 10.00 3.39 23.10) = 99.999% kept HN ASP- 76 - HN THR 23 6.17 +/- 0.45 0.623% * 0.0953% (0.95 1.00 0.02 0.02) = 0.001% 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 = 38.7: T HN GLU- 25 - HN VAL 24 2.68 +/- 0.09 99.197% * 99.8571% (0.98 10.00 7.82 38.68) = 100.000% kept HN ASN 28 - HN VAL 24 6.02 +/- 0.13 0.798% * 0.0419% (0.41 1.00 0.02 13.09) = 0.000% HN ASP- 44 - HN VAL 24 13.98 +/- 0.42 0.005% * 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 = 38.7: T HN VAL 24 - HN GLU- 25 2.68 +/- 0.09 100.000% *100.0000% (1.00 10.00 7.82 38.68) = 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 = 5.31, residual support = 28.1: T HN THR 26 - HN GLU- 25 2.88 +/- 0.04 99.999% * 99.9840% (0.97 10.00 5.31 28.11) = 100.000% kept HN LEU 71 - HN GLU- 25 18.75 +/- 0.49 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 = 0.976, support = 5.29, residual support = 28.0: T HN GLU- 25 - HN THR 26 2.88 +/- 0.04 93.681% * 93.4666% (0.98 10.00 5.31 28.11) = 99.538% kept HN ASN 28 - HN THR 26 4.51 +/- 0.03 6.311% * 6.4389% (0.41 1.00 3.29 0.11) = 0.462% HN ASP- 44 - HN THR 26 13.90 +/- 0.38 0.007% * 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 = 4.44, residual support = 22.2: HN TRP 27 - HN THR 26 2.64 +/- 0.04 99.988% * 98.4495% (0.99 4.44 22.19) = 100.000% kept HD1 TRP 87 - HN THR 26 13.81 +/- 0.35 0.005% * 0.2714% (0.61 0.02 0.02) = 0.000% HN GLU- 36 - HN THR 26 14.74 +/- 0.13 0.003% * 0.1116% (0.25 0.02 0.02) = 0.000% HN THR 39 - HN THR 26 17.86 +/- 0.19 0.001% * 0.2895% (0.65 0.02 0.02) = 0.000% HE3 TRP 87 - HN THR 26 16.91 +/- 0.47 0.001% * 0.1680% (0.38 0.02 0.02) = 0.000% HN ALA 91 - HN THR 26 19.97 +/- 0.66 0.001% * 0.3420% (0.76 0.02 0.02) = 0.000% HN ALA 61 - HN THR 26 21.09 +/- 0.37 0.000% * 0.3074% (0.69 0.02 0.02) = 0.000% HN LYS+ 102 - HN THR 26 20.07 +/- 1.11 0.001% * 0.0606% (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 = 0.954, support = 3.93, residual support = 14.7: HN THR 23 - HN THR 26 4.41 +/- 0.07 92.959% * 70.1961% (0.97 3.95 14.55) = 97.709% kept HE3 TRP 27 - HN THR 26 7.11 +/- 0.13 5.364% * 28.4682% (0.49 3.17 22.19) = 2.286% kept HD2 HIS 22 - HN THR 26 8.78 +/- 0.36 1.550% * 0.1652% (0.45 0.02 0.02) = 0.004% QE PHE 95 - HN THR 26 18.10 +/- 0.69 0.020% * 0.3485% (0.95 0.02 0.02) = 0.000% HD21 ASN 35 - HN THR 26 14.08 +/- 0.73 0.094% * 0.0499% (0.14 0.02 0.02) = 0.000% HN LEU 67 - HN THR 26 22.42 +/- 0.35 0.005% * 0.3401% (0.92 0.02 0.02) = 0.000% HD1 TRP 49 - HN THR 26 22.68 +/- 1.30 0.005% * 0.2235% (0.61 0.02 0.02) = 0.000% QD PHE 55 - HN THR 26 26.20 +/- 0.54 0.002% * 0.2086% (0.57 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.10 A, kept. Peak 307 (7.32, 7.73, 123.24 ppm): 12 chemical-shift based assignments, quality = 0.819, support = 4.2, residual support = 42.4: HN THR 23 - HN TRP 27 3.96 +/- 0.11 72.524% * 33.1314% (0.69 3.62 2.47) = 57.518% kept HE3 TRP 27 - HN TRP 27 4.68 +/- 0.10 26.828% * 66.1525% (1.00 4.98 96.41) = 42.482% kept HN LYS+ 81 - HN TRP 27 10.24 +/- 0.37 0.247% * 0.0466% (0.18 0.02 0.02) = 0.000% QE PHE 95 - HN ALA 91 11.01 +/- 0.48 0.166% * 0.0239% (0.09 0.02 0.02) = 0.000% QE PHE 95 - HN TRP 27 16.19 +/- 0.67 0.016% * 0.1934% (0.73 0.02 0.02) = 0.000% QD PHE 55 - HN ALA 91 14.62 +/- 0.97 0.033% * 0.0328% (0.12 0.02 0.02) = 0.000% HN LYS+ 81 - HN ALA 91 11.24 +/- 0.69 0.146% * 0.0058% (0.02 0.02 0.02) = 0.000% HE3 TRP 27 - HN ALA 91 15.86 +/- 0.71 0.018% * 0.0328% (0.12 0.02 0.02) = 0.000% QD PHE 55 - HN TRP 27 24.48 +/- 0.57 0.001% * 0.2658% (1.00 0.02 0.02) = 0.000% HN THR 23 - HN ALA 91 16.47 +/- 0.82 0.015% * 0.0226% (0.08 0.02 0.02) = 0.000% HN LEU 67 - HN TRP 27 20.66 +/- 0.36 0.004% * 0.0822% (0.31 0.02 0.02) = 0.000% HN LEU 67 - HN ALA 91 23.47 +/- 0.63 0.002% * 0.0102% (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 = 4.44, residual support = 22.2: T HN THR 26 - HN TRP 27 2.64 +/- 0.04 99.996% * 99.8587% (0.97 10.00 4.44 22.19) = 100.000% kept T HN THR 26 - HN ALA 91 19.97 +/- 0.66 0.001% * 0.1234% (0.12 10.00 0.02 0.02) = 0.000% HN LEU 71 - HN TRP 27 14.94 +/- 0.48 0.003% * 0.0160% (0.15 1.00 0.02 0.02) = 0.000% HN LEU 71 - HN ALA 91 22.90 +/- 0.66 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 = 32.3: T HN GLN 90 - HN ALA 91 2.64 +/- 0.41 99.755% * 91.0962% (0.12 10.00 6.75 32.26) = 99.999% kept T HN GLN 90 - HN TRP 27 15.62 +/- 0.95 0.004% * 7.3725% (0.95 10.00 0.02 0.02) = 0.000% HN GLY 109 - HN ALA 91 8.02 +/- 0.73 0.168% * 0.0507% (0.07 1.00 0.02 0.02) = 0.000% HN SER 82 - HN TRP 27 9.88 +/- 0.60 0.048% * 0.1735% (0.22 1.00 0.02 0.02) = 0.000% HN ILE 103 - HN TRP 27 17.98 +/- 0.76 0.001% * 0.7794% (1.00 1.00 0.02 0.02) = 0.000% HN SER 82 - HN ALA 91 11.61 +/- 0.70 0.023% * 0.0214% (0.03 1.00 0.02 0.02) = 0.000% HN GLY 109 - HN TRP 27 21.83 +/- 0.39 0.000% * 0.4100% (0.53 1.00 0.02 0.02) = 0.000% HN ILE 103 - HN ALA 91 18.79 +/- 0.73 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 = 4.92, residual support = 44.2: T HN ASN 28 - HN TRP 27 2.75 +/- 0.07 89.245% * 99.7328% (0.99 10.00 4.92 44.21) = 99.995% kept HN GLU- 25 - HN TRP 27 3.92 +/- 0.07 10.728% * 0.0378% (0.38 1.00 0.02 0.14) = 0.005% HN ASP- 44 - HN TRP 27 11.69 +/- 0.41 0.016% * 0.0414% (0.41 1.00 0.02 0.02) = 0.000% T HN ASN 28 - HN ALA 91 18.78 +/- 0.60 0.001% * 0.1232% (0.12 10.00 0.02 0.02) = 0.000% HN ASP- 44 - HN ALA 91 12.80 +/- 0.54 0.009% * 0.0051% (0.05 1.00 0.02 0.02) = 0.000% HN ASN 69 - HN TRP 27 20.73 +/- 0.47 0.000% * 0.0490% (0.49 1.00 0.02 0.02) = 0.000% HN GLU- 25 - HN ALA 91 19.38 +/- 0.66 0.001% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% HN ASN 69 - HN ALA 91 26.93 +/- 0.72 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 = 96.4: O HD1 TRP 27 - HE1 TRP 27 2.64 +/- 0.00 99.966% * 96.5479% (0.76 2.00 96.41) = 100.000% kept HE21 GLN 30 - HE1 TRP 27 10.65 +/- 1.01 0.032% * 1.2508% (0.99 0.02 0.02) = 0.000% QD PHE 59 - HE1 TRP 27 16.26 +/- 0.74 0.002% * 0.9644% (0.76 0.02 0.02) = 0.000% HH2 TRP 49 - HE1 TRP 27 23.37 +/- 0.80 0.000% * 1.2369% (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 = 96.4: O HZ2 TRP 27 - HE1 TRP 27 2.85 +/- 0.00 99.997% * 98.2229% (0.45 1.20 96.41) = 100.000% kept HZ PHE 72 - HE1 TRP 27 16.48 +/- 0.75 0.003% * 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 = 5.0, residual support = 31.0: HN GLU- 29 - HN ASN 28 2.61 +/- 0.05 93.032% * 65.7924% (0.98 5.07 31.86) = 96.297% kept HN GLN 30 - HN ASN 28 4.05 +/- 0.15 6.954% * 33.8474% (0.80 3.19 7.60) = 3.703% kept HN ASP- 86 - HN ASN 28 11.81 +/- 0.44 0.011% * 0.2296% (0.87 0.02 0.02) = 0.000% HN VAL 18 - HN ASN 28 17.00 +/- 0.34 0.001% * 0.0358% (0.14 0.02 0.02) = 0.000% HN GLU- 14 - HN ASN 28 19.44 +/- 1.37 0.001% * 0.0589% (0.22 0.02 0.02) = 0.000% HE1 HIS 122 - HN ASN 28 21.83 +/- 2.48 0.000% * 0.0358% (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 = 4.92, residual support = 44.2: HN TRP 27 - HN ASN 28 2.75 +/- 0.07 99.946% * 98.5986% (0.99 4.92 44.21) = 100.000% kept HD1 TRP 87 - HN ASN 28 11.30 +/- 0.35 0.021% * 0.2453% (0.61 0.02 0.02) = 0.000% HN GLU- 36 - HN ASN 28 11.74 +/- 0.11 0.017% * 0.1009% (0.25 0.02 0.02) = 0.000% HE3 TRP 87 - HN ASN 28 13.37 +/- 0.53 0.008% * 0.1518% (0.38 0.02 0.02) = 0.000% HN THR 39 - HN ASN 28 14.89 +/- 0.24 0.004% * 0.2617% (0.65 0.02 0.02) = 0.000% HN ALA 91 - HN ASN 28 18.78 +/- 0.60 0.001% * 0.3091% (0.76 0.02 0.02) = 0.000% HN ALA 61 - HN ASN 28 20.63 +/- 0.50 0.001% * 0.2778% (0.69 0.02 0.02) = 0.000% HN LYS+ 102 - HN ASN 28 15.95 +/- 1.09 0.003% * 0.0547% (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 = 0.411, support = 5.07, residual support = 44.2: HD1 TRP 27 - HN ASN 28 3.75 +/- 0.15 99.273% * 98.0251% (0.41 5.07 44.21) = 99.995% kept HE21 GLN 30 - HN ASN 28 8.88 +/- 0.87 0.720% * 0.7192% (0.76 0.02 7.60) = 0.005% QD PHE 59 - HN ASN 28 19.23 +/- 0.76 0.006% * 0.3869% (0.41 0.02 0.02) = 0.000% HH2 TRP 49 - HN ASN 28 27.08 +/- 0.86 0.001% * 0.8688% (0.92 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 317 (6.97, 7.61, 111.81 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 2.0, residual support = 90.8: O HD22 ASN 28 - HD21 ASN 28 1.73 +/- 0.00 100.000% * 99.5447% (0.98 2.00 90.83) = 100.000% kept QE PHE 72 - HD21 ASN 28 16.44 +/- 0.62 0.000% * 0.4553% (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 = 1.5, residual support = 4.61: HA GLU- 25 - HD21 ASN 28 4.48 +/- 0.06 98.637% * 97.0889% (1.00 1.50 4.61) = 99.989% kept HA SER 82 - HD21 ASN 28 9.42 +/- 0.68 1.273% * 0.7363% (0.57 0.02 0.02) = 0.010% HA ILE 19 - HD21 ASN 28 14.60 +/- 0.31 0.083% * 1.2303% (0.95 0.02 0.02) = 0.001% HA CYS 53 - HD21 ASN 28 22.58 +/- 0.52 0.006% * 0.9444% (0.73 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.29 A, kept. Peak 319 (4.14, 8.80, 115.33 ppm): 8 chemical-shift based assignments, quality = 0.831, support = 5.67, residual support = 88.6: O HA ASN 28 - HN ASN 28 2.78 +/- 0.01 95.601% * 63.2977% (0.84 5.71 90.83) = 97.494% kept HA THR 26 - HN ASN 28 4.65 +/- 0.06 4.374% * 35.5591% (0.65 4.14 0.11) = 2.506% kept HA ALA 34 - HN ASN 28 12.12 +/- 0.11 0.014% * 0.2561% (0.97 0.02 0.02) = 0.000% HA1 GLY 101 - HN ASN 28 13.31 +/- 1.84 0.010% * 0.2648% (1.00 0.02 0.02) = 0.000% HA LEU 115 - HN ASN 28 24.11 +/- 0.49 0.000% * 0.2302% (0.87 0.02 0.02) = 0.000% HA GLU- 114 - HN ASN 28 27.34 +/- 0.41 0.000% * 0.2511% (0.95 0.02 0.02) = 0.000% HA ARG+ 54 - HN ASN 28 25.85 +/- 0.51 0.000% * 0.0819% (0.31 0.02 0.02) = 0.000% HA ALA 124 - HN ASN 28 29.17 +/- 1.11 0.000% * 0.0591% (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 = 0.932, support = 4.73, residual support = 93.2: O HA TRP 27 - HN TRP 27 2.80 +/- 0.02 56.965% * 94.0210% (0.97 4.82 96.41) = 96.205% kept O HA ALA 91 - HN ALA 91 2.93 +/- 0.02 43.015% * 4.9112% (0.10 2.46 12.34) = 3.795% kept HA PRO 52 - HN ALA 91 12.52 +/- 0.71 0.008% * 0.0343% (0.08 0.02 0.02) = 0.000% HA VAL 107 - HN ALA 91 12.64 +/- 0.66 0.007% * 0.0323% (0.08 0.02 0.02) = 0.000% HA ALA 91 - HN TRP 27 19.81 +/- 0.56 0.000% * 0.3238% (0.80 0.02 0.02) = 0.000% HA VAL 107 - HN TRP 27 22.23 +/- 0.28 0.000% * 0.2616% (0.65 0.02 0.02) = 0.000% HA TRP 27 - HN ALA 91 17.28 +/- 0.64 0.001% * 0.0482% (0.12 0.02 0.02) = 0.000% HA LYS+ 111 - HN ALA 91 14.53 +/- 0.82 0.003% * 0.0099% (0.02 0.02 0.02) = 0.000% HA PRO 52 - HN TRP 27 25.63 +/- 0.46 0.000% * 0.2777% (0.69 0.02 0.02) = 0.000% HA LYS+ 111 - HN TRP 27 27.42 +/- 0.38 0.000% * 0.0800% (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 = 4.44, residual support = 22.2: HB THR 26 - HN TRP 27 3.31 +/- 0.08 99.865% * 99.0012% (0.99 4.44 22.19) = 100.000% kept HA SER 82 - HN TRP 27 11.58 +/- 0.68 0.060% * 0.0788% (0.18 0.02 0.02) = 0.000% HA SER 82 - HN ALA 91 11.26 +/- 0.80 0.070% * 0.0097% (0.02 0.02 0.02) = 0.000% HA ASP- 62 - HN TRP 27 22.51 +/- 0.39 0.001% * 0.4343% (0.97 0.02 0.02) = 0.000% HB THR 26 - HN ALA 91 19.81 +/- 0.78 0.002% * 0.0551% (0.12 0.02 0.02) = 0.000% HA SER 117 - HN TRP 27 28.78 +/- 0.39 0.000% * 0.3268% (0.73 0.02 0.02) = 0.000% HA ASP- 62 - HN ALA 91 21.74 +/- 0.48 0.001% * 0.0537% (0.12 0.02 0.02) = 0.000% HA SER 117 - HN ALA 91 22.08 +/- 0.84 0.001% * 0.0404% (0.09 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.05 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 24.54 +/- 0.38 100.000% *100.0000% (0.15 0.02 0.02) = 100.000% kept Distance limit 4.22 A violated in 20 structures by 20.32 A, eliminated. Peak unassigned. Peak 323 (4.20, 8.12, 116.43 ppm): 6 chemical-shift based assignments, quality = 0.201, support = 4.29, residual support = 34.6: O HB THR 26 - HN THR 26 1.98 +/- 0.09 97.342% * 17.5572% (0.15 4.16 35.40) = 88.769% kept O HA GLU- 25 - HN THR 26 3.63 +/- 0.00 2.655% * 81.4581% (0.57 5.27 28.11) = 11.231% kept HA SER 82 - HN THR 26 12.88 +/- 0.72 0.001% * 0.5453% (1.00 0.02 0.02) = 0.000% HA ILE 19 - HN THR 26 11.97 +/- 0.22 0.002% * 0.1864% (0.34 0.02 0.02) = 0.000% HA ASP- 62 - HN THR 26 24.21 +/- 0.35 0.000% * 0.1687% (0.31 0.02 0.02) = 0.000% HA CYS 53 - HN THR 26 23.35 +/- 0.37 0.000% * 0.0843% (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 = 0.636, support = 3.09, residual support = 6.43: HB THR 23 - HN GLU- 25 3.08 +/- 0.26 87.579% * 29.7329% (0.53 2.91 6.43) = 75.893% kept HA THR 23 - HN GLU- 25 4.35 +/- 0.13 11.895% * 69.5240% (0.98 3.65 6.43) = 24.103% kept HA LEU 80 - HN GLU- 25 7.36 +/- 0.34 0.517% * 0.2671% (0.69 0.02 0.02) = 0.004% HA ASP- 78 - HN GLU- 25 14.68 +/- 0.37 0.008% * 0.3679% (0.95 0.02 0.02) = 0.000% HA ASP- 105 - HN GLU- 25 24.99 +/- 0.49 0.000% * 0.1081% (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 = 5.98, residual support = 126.9: O HA GLU- 25 - HN GLU- 25 2.73 +/- 0.02 99.969% * 99.2657% (0.87 5.98 126.93) = 100.000% kept HA SER 82 - HN GLU- 25 10.97 +/- 0.76 0.027% * 0.3431% (0.90 0.02 0.02) = 0.000% HA ILE 19 - HN GLU- 25 14.50 +/- 0.22 0.004% * 0.2475% (0.65 0.02 0.02) = 0.000% HA CYS 53 - HN GLU- 25 24.13 +/- 0.40 0.000% * 0.1436% (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 = 0.697, support = 5.08, residual support = 25.3: O HA THR 23 - HN VAL 24 2.30 +/- 0.05 83.225% * 74.9176% (0.73 5.06 25.34) = 94.198% kept HB THR 23 - HN VAL 24 3.08 +/- 0.19 15.681% * 24.4782% (0.22 5.39 25.34) = 5.799% kept HA LEU 80 - HN VAL 24 4.82 +/- 0.36 1.087% * 0.1391% (0.34 0.02 12.68) = 0.002% HA ASP- 78 - HN VAL 24 12.02 +/- 0.34 0.004% * 0.3936% (0.97 0.02 0.02) = 0.000% HA PHE 45 - HN VAL 24 13.20 +/- 0.38 0.002% * 0.0714% (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 = 0.736, support = 3.39, residual support = 19.3: O HA THR 23 - HN THR 23 2.88 +/- 0.04 80.298% * 31.7478% (0.61 3.09 19.34) = 66.963% kept O HB THR 23 - HN THR 23 3.69 +/- 0.13 18.624% * 67.5144% (1.00 3.99 19.34) = 33.028% kept HA LEU 80 - HN THR 23 6.12 +/- 0.57 1.057% * 0.3205% (0.95 0.02 7.33) = 0.009% HA ASP- 78 - HN THR 23 11.47 +/- 0.25 0.020% * 0.1046% (0.31 0.02 0.02) = 0.000% HA ASP- 105 - HN THR 23 22.73 +/- 0.49 0.000% * 0.3127% (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 7.21 +/- 0.09 98.629% * 46.5057% (0.73 0.02 0.02) = 98.426% kept HA LEU 71 - HN THR 23 14.74 +/- 0.43 1.371% * 53.4943% (0.84 0.02 0.02) = 1.574% kept Distance limit 3.79 A violated in 20 structures by 3.40 A, eliminated. Peak unassigned. Peak 329 (4.22, 7.33, 104.59 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 2.34, residual support = 14.6: HB THR 26 - HN THR 23 3.54 +/- 0.14 99.898% * 98.4168% (0.99 2.34 14.55) = 100.000% kept HA SER 82 - HN THR 23 11.39 +/- 0.63 0.099% * 0.1486% (0.18 0.02 0.02) = 0.000% HA ASP- 62 - HN THR 23 21.38 +/- 0.35 0.002% * 0.8187% (0.97 0.02 0.02) = 0.000% HA SER 117 - HN THR 23 28.59 +/- 0.43 0.000% * 0.6160% (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 = 2.0, residual support = 90.8: O HD21 ASN 28 - HD22 ASN 28 1.73 +/- 0.00 99.967% * 97.8071% (0.98 2.00 90.83) = 100.000% kept HZ2 TRP 87 - HD22 ASN 28 6.83 +/- 0.67 0.033% * 0.9890% (0.99 0.02 0.02) = 0.000% QE PHE 60 - HD22 ASN 28 15.03 +/- 0.55 0.000% * 0.4857% (0.49 0.02 0.02) = 0.000% HN LEU 63 - HD22 ASN 28 20.69 +/- 0.68 0.000% * 0.4102% (0.41 0.02 0.02) = 0.000% HN ILE 56 - HD22 ASN 28 24.26 +/- 0.52 0.000% * 0.3080% (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 = 5.07, residual support = 31.9: T HN ASN 28 - HN GLU- 29 2.61 +/- 0.05 99.086% * 99.7796% (0.76 10.00 5.07 31.86) = 99.999% kept HN GLU- 25 - HN GLU- 29 5.71 +/- 0.14 0.909% * 0.0948% (0.73 1.00 0.02 0.29) = 0.001% HN ASP- 44 - HN GLU- 29 13.74 +/- 0.41 0.005% * 0.0998% (0.76 1.00 0.02 0.02) = 0.000% HN ASN 69 - HN GLU- 29 20.17 +/- 0.47 0.000% * 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 = 7.03, residual support = 52.1: T HN LEU 31 - HN GLN 30 2.49 +/- 0.07 99.990% * 98.4622% (0.73 10.00 7.03 52.07) = 100.000% kept T HN PHE 55 - HN GLN 30 26.39 +/- 0.32 0.000% * 1.3086% (0.97 10.00 0.02 0.02) = 0.000% HN ALA 88 - HN GLN 30 17.33 +/- 0.32 0.001% * 0.0713% (0.53 1.00 0.02 0.02) = 0.000% HN LEU 31 - HN LYS+ 99 12.66 +/- 0.44 0.006% * 0.0065% (0.05 1.00 0.02 0.02) = 0.000% HN ASP- 62 - HN GLN 30 20.37 +/- 0.47 0.000% * 0.0877% (0.65 1.00 0.02 0.02) = 0.000% HN ALA 88 - HN LYS+ 99 16.52 +/- 0.28 0.001% * 0.0047% (0.03 1.00 0.02 0.02) = 0.000% HN ASP- 62 - HN LYS+ 99 17.99 +/- 0.46 0.001% * 0.0058% (0.04 1.00 0.02 0.02) = 0.000% HN ARG+ 54 - HN GLN 30 25.57 +/- 0.40 0.000% * 0.0419% (0.31 1.00 0.02 0.02) = 0.000% HN PHE 55 - HN LYS+ 99 24.30 +/- 0.39 0.000% * 0.0086% (0.06 1.00 0.02 0.02) = 0.000% HN ARG+ 54 - HN LYS+ 99 25.02 +/- 0.34 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 = 5.86, residual support = 44.5: T HN LEU 31 - HN GLN 32 2.76 +/- 0.11 99.910% * 99.0995% (0.98 10.00 5.86 44.48) = 100.000% kept HN LYS+ 38 - HN GLN 32 8.96 +/- 0.13 0.088% * 0.0225% (0.22 1.00 0.02 0.02) = 0.000% T HN PHE 55 - HN GLN 32 28.54 +/- 0.36 0.000% * 0.6945% (0.69 10.00 0.02 0.02) = 0.000% HN ASP- 62 - HN GLN 32 22.05 +/- 0.48 0.000% * 0.0956% (0.95 1.00 0.02 0.02) = 0.000% HN ALA 88 - HN GLN 32 17.98 +/- 0.43 0.001% * 0.0225% (0.22 1.00 0.02 0.02) = 0.000% HN ARG+ 54 - HN GLN 32 28.00 +/- 0.35 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 = 43.0: O HE22 GLN 32 - HE21 GLN 32 1.73 +/- 0.00 100.000% * 94.7686% (0.87 1.00 42.99) = 100.000% kept HE22 GLN 17 - HE21 GLN 32 22.85 +/- 1.99 0.000% * 2.1418% (0.98 0.02 0.02) = 0.000% HE22 GLN 90 - HE21 GLN 32 26.03 +/- 1.81 0.000% * 1.6699% (0.76 0.02 0.02) = 0.000% HD2 HIS 122 - HE21 GLN 32 24.79 +/- 1.24 0.000% * 0.6744% (0.31 0.02 0.02) = 0.000% HE22 GLN 116 - HE21 GLN 32 33.74 +/- 1.69 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 = 43.0: O T HE21 GLN 32 - HE22 GLN 32 1.73 +/- 0.00 99.930% * 97.8537% (0.83 10.00 1.00 42.99) = 100.000% kept HN ALA 84 - HE22 GLN 90 7.33 +/- 2.16 0.069% * 0.0885% (0.38 1.00 0.02 0.02) = 0.000% HN LYS+ 111 - HE22 GLN 90 18.34 +/- 2.14 0.000% * 0.0885% (0.38 1.00 0.02 0.02) = 0.000% HN ALA 84 - HE22 GLN 32 19.94 +/- 1.05 0.000% * 0.2322% (0.99 1.00 0.02 0.02) = 0.000% T HE21 GLN 32 - HE22 GLN 90 26.03 +/- 1.81 0.000% * 0.7458% (0.32 10.00 0.02 0.02) = 0.000% HN LEU 63 - HE22 GLN 17 14.11 +/- 0.95 0.000% * 0.0170% (0.07 1.00 0.02 0.02) = 0.000% T HE21 GLN 32 - HE22 GLN 17 22.85 +/- 1.99 0.000% * 0.2347% (0.10 10.00 0.02 0.02) = 0.000% HN ILE 56 - HE22 GLN 90 19.29 +/- 1.00 0.000% * 0.0648% (0.28 1.00 0.02 0.02) = 0.000% HN LEU 63 - HE22 GLN 32 26.35 +/- 0.65 0.000% * 0.1421% (0.61 1.00 0.02 0.02) = 0.000% HN ILE 56 - HE22 GLN 17 20.36 +/- 1.71 0.000% * 0.0204% (0.09 1.00 0.02 0.02) = 0.000% HN LEU 63 - HE22 GLN 90 23.47 +/- 0.60 0.000% * 0.0542% (0.23 1.00 0.02 0.02) = 0.000% HN LYS+ 111 - HE22 GLN 32 32.21 +/- 0.89 0.000% * 0.2322% (0.99 1.00 0.02 0.02) = 0.000% HN ALA 84 - HE22 GLN 17 23.62 +/- 1.34 0.000% * 0.0278% (0.12 1.00 0.02 0.02) = 0.000% HN ILE 56 - HE22 GLN 32 32.44 +/- 0.71 0.000% * 0.1701% (0.73 1.00 0.02 0.02) = 0.000% HN LYS+ 111 - HE22 GLN 17 24.98 +/- 1.31 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 2.34 +/- 0.03 99.199% * 98.6560% (0.90 5.30 45.64) = 99.997% kept HN THR 39 - HN ASN 35 5.29 +/- 0.21 0.772% * 0.4007% (0.97 0.02 0.02) = 0.003% HN LYS+ 102 - HN ASN 35 9.75 +/- 0.96 0.022% * 0.3015% (0.73 0.02 0.02) = 0.000% HN TRP 27 - HN ASN 35 11.98 +/- 0.15 0.006% * 0.1707% (0.41 0.02 0.02) = 0.000% HD1 TRP 87 - HN ASN 35 16.06 +/- 0.29 0.001% * 0.4070% (0.98 0.02 0.02) = 0.000% HN ALA 91 - HN ASN 35 24.21 +/- 0.52 0.000% * 0.0641% (0.15 0.02 0.02) = 0.000% Distance limit 3.23 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 = 54.1: O T HD22 ASN 35 - HD21 ASN 35 1.73 +/- 0.00 100.000% *100.0000% (0.99 10.00 2.00 54.06) = 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 = 54.1: O HA ASN 35 - HN ASN 35 2.84 +/- 0.01 99.728% * 97.7082% (0.98 4.26 54.06) = 99.999% kept HA LYS+ 99 - HN ASN 35 9.01 +/- 0.45 0.104% * 0.4197% (0.90 0.02 0.02) = 0.000% HA LEU 40 - HN ASN 35 8.33 +/- 0.21 0.159% * 0.2278% (0.49 0.02 0.02) = 0.000% HA GLU- 15 - HN ASN 35 14.44 +/- 0.80 0.006% * 0.1444% (0.31 0.02 0.02) = 0.000% HA SER 13 - HN ASN 35 18.00 +/- 2.38 0.002% * 0.1444% (0.31 0.02 0.02) = 0.000% HA LEU 123 - HN ASN 35 21.14 +/- 1.18 0.001% * 0.4669% (1.00 0.02 0.02) = 0.000% HA ILE 56 - HN ASN 35 25.17 +/- 0.86 0.000% * 0.4638% (0.99 0.02 0.02) = 0.000% HA PRO 58 - HN ASN 35 24.35 +/- 0.41 0.000% * 0.1596% (0.34 0.02 0.02) = 0.000% HA ASP- 113 - HN ASN 35 29.45 +/- 0.41 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 = 2.54, residual support = 162.4: O HE21 GLN 30 - HE22 GLN 30 1.73 +/- 0.00 99.993% * 97.6745% (0.90 2.54 162.41) = 100.000% kept HD1 TRP 27 - HE22 GLN 30 8.99 +/- 0.87 0.006% * 0.8510% (0.99 0.02 0.02) = 0.000% QD PHE 59 - HE22 GLN 30 14.79 +/- 0.61 0.000% * 0.8510% (0.99 0.02 0.02) = 0.000% HH2 TRP 49 - HE22 GLN 30 25.76 +/- 1.05 0.000% * 0.6235% (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 = 2.54, residual support = 162.4: O T HE22 GLN 30 - HE21 GLN 30 1.73 +/- 0.00 100.000% * 99.8775% (0.92 10.00 2.54 162.41) = 100.000% kept HD22 ASN 69 - HE21 GLN 30 14.77 +/- 1.35 0.000% * 0.0656% (0.61 1.00 0.02 0.02) = 0.000% HN TRP 49 - HE21 GLN 30 21.82 +/- 1.12 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 = 0.228, support = 0.0196, residual support = 0.0196: HA VAL 42 - HN LYS+ 99 7.35 +/- 0.20 93.036% * 0.4257% (0.02 0.02 0.02) = 49.956% kept HA VAL 42 - HN GLN 30 12.57 +/- 0.24 3.805% * 6.4793% (0.25 0.02 0.02) = 31.100% kept HA GLN 90 - HN GLN 30 18.82 +/- 0.79 0.344% * 25.0767% (0.97 0.02 0.02) = 10.893% kept HA ALA 110 - HN GLN 30 24.22 +/- 0.28 0.074% * 25.9267% (1.00 0.02 0.02) = 2.422% kept HA VAL 107 - HN LYS+ 99 14.13 +/- 0.15 1.873% * 0.5823% (0.02 0.02 0.02) = 1.376% kept HA VAL 107 - HN GLN 30 22.31 +/- 0.24 0.121% * 8.8635% (0.34 0.02 0.02) = 1.352% kept HA PHE 55 - HN GLN 30 27.24 +/- 0.60 0.037% * 21.7040% (0.84 0.02 0.02) = 1.007% kept HA ALA 91 - HN GLN 30 22.65 +/- 0.59 0.112% * 5.7850% (0.22 0.02 0.02) = 0.815% HA ALA 110 - HN LYS+ 99 19.65 +/- 0.23 0.258% * 1.7034% (0.07 0.02 0.02) = 0.555% HA GLN 90 - HN LYS+ 99 21.07 +/- 0.28 0.169% * 1.6475% (0.06 0.02 0.02) = 0.352% HA PHE 55 - HN LYS+ 99 24.47 +/- 0.47 0.069% * 1.4259% (0.05 0.02 0.02) = 0.124% HA ALA 91 - HN LYS+ 99 22.95 +/- 0.31 0.102% * 0.3801% (0.01 0.02 0.02) = 0.049% Distance limit 4.12 A violated in 20 structures by 3.15 A, eliminated. Peak unassigned. Peak 346 (8.09, 7.95, 120.58 ppm): 4 chemical-shift based assignments, quality = 0.796, support = 4.77, residual support = 41.9: HN ALA 34 - HN LYS+ 33 2.60 +/- 0.07 59.210% * 79.7739% (0.90 4.70 46.71) = 85.597% kept HN GLN 32 - HN LYS+ 33 2.77 +/- 0.04 40.789% * 19.4849% (0.20 5.20 13.11) = 14.403% kept HN LEU 80 - HN LYS+ 33 16.88 +/- 0.41 0.001% * 0.3656% (0.97 0.02 0.02) = 0.000% HN CYS 53 - HN LYS+ 33 27.04 +/- 0.37 0.000% * 0.3755% (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 = 54.1: O HD21 ASN 35 - HD22 ASN 35 1.73 +/- 0.00 100.000% * 95.5852% (0.73 2.00 54.06) = 100.000% kept HD2 HIS 22 - HD22 ASN 35 19.28 +/- 1.49 0.000% * 1.3134% (1.00 0.02 0.02) = 0.000% HN THR 23 - HD22 ASN 35 16.67 +/- 1.28 0.000% * 0.4490% (0.34 0.02 0.02) = 0.000% HN LEU 67 - HD22 ASN 35 20.53 +/- 0.87 0.000% * 0.9559% (0.73 0.02 0.02) = 0.000% QE PHE 95 - HD22 ASN 35 19.40 +/- 1.13 0.000% * 0.4063% (0.31 0.02 0.02) = 0.000% HD1 TRP 49 - HD22 ASN 35 29.47 +/- 1.52 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 2.34 +/- 0.03 99.993% * 99.7986% (0.99 10.00 5.30 45.64) = 100.000% kept T HN LYS+ 99 - HN GLU- 36 11.90 +/- 0.42 0.006% * 0.1363% (0.14 10.00 0.02 0.02) = 0.000% HN ALA 12 - HN GLU- 36 17.93 +/- 3.51 0.001% * 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 = 0.337, support = 3.67, residual support = 15.6: HN GLU- 36 - HN SER 37 2.46 +/- 0.09 85.699% * 36.1168% (0.25 3.97 19.11) = 77.949% kept HN THR 39 - HN SER 37 3.35 +/- 0.17 14.287% * 61.2873% (0.65 2.60 3.09) = 22.051% kept HN LYS+ 102 - HN SER 37 10.97 +/- 0.86 0.012% * 0.0987% (0.14 0.02 0.02) = 0.000% HN TRP 27 - HN SER 37 15.07 +/- 0.17 0.002% * 0.7228% (0.99 0.02 0.02) = 0.000% HD1 TRP 87 - HN SER 37 19.32 +/- 0.31 0.000% * 0.4423% (0.61 0.02 0.02) = 0.000% HE3 TRP 87 - HN SER 37 18.07 +/- 0.39 0.001% * 0.2737% (0.38 0.02 0.02) = 0.000% HN ALA 61 - HN SER 37 22.06 +/- 0.41 0.000% * 0.5009% (0.69 0.02 0.02) = 0.000% HN ALA 91 - HN SER 37 27.24 +/- 0.51 0.000% * 0.5573% (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 = 0.933, support = 4.75, residual support = 15.4: HN THR 39 - HN LYS+ 38 2.72 +/- 0.04 85.822% * 81.9952% (0.95 4.85 15.95) = 96.712% kept HN GLU- 36 - HN LYS+ 38 3.69 +/- 0.08 14.116% * 16.9508% (0.57 1.68 0.63) = 3.288% kept HN LYS+ 102 - HN LYS+ 38 9.38 +/- 0.83 0.058% * 0.1341% (0.38 0.02 0.02) = 0.000% HN TRP 27 - HN LYS+ 38 16.23 +/- 0.16 0.002% * 0.2730% (0.76 0.02 0.02) = 0.000% HD1 TRP 87 - HN LYS+ 38 19.27 +/- 0.24 0.001% * 0.3298% (0.92 0.02 0.02) = 0.000% HE3 TRP 87 - HN LYS+ 38 17.49 +/- 0.37 0.001% * 0.0484% (0.14 0.02 0.02) = 0.000% HN ALA 61 - HN LYS+ 38 22.34 +/- 0.37 0.000% * 0.1219% (0.34 0.02 0.02) = 0.000% HN ALA 91 - HN LYS+ 38 27.19 +/- 0.51 0.000% * 0.1469% (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 = 43.2: O HA ASN 35 - HN GLU- 36 3.59 +/- 0.02 87.953% * 55.0174% (0.38 4.70 45.64) = 90.962% kept HA SER 37 - HN GLU- 36 5.03 +/- 0.08 11.630% * 41.3241% (0.38 3.53 19.11) = 9.034% kept HA LEU 40 - HN GLU- 36 9.69 +/- 0.15 0.228% * 0.6235% (1.00 0.02 0.02) = 0.003% HA LYS+ 99 - HN GLU- 36 10.43 +/- 0.46 0.153% * 0.1555% (0.25 0.02 0.02) = 0.000% HA GLU- 15 - HN GLU- 36 14.91 +/- 0.84 0.018% * 0.5898% (0.95 0.02 0.02) = 0.000% HA SER 13 - HN GLU- 36 17.66 +/- 2.61 0.010% * 0.5898% (0.95 0.02 0.02) = 0.000% HA GLN 17 - HN GLU- 36 18.31 +/- 0.54 0.005% * 0.2340% (0.38 0.02 0.02) = 0.000% HA LEU 123 - HN GLU- 36 22.22 +/- 1.21 0.002% * 0.3281% (0.53 0.02 0.02) = 0.000% HA PRO 58 - HN GLU- 36 26.08 +/- 0.43 0.001% * 0.6018% (0.97 0.02 0.02) = 0.000% HA THR 46 - HN GLU- 36 24.59 +/- 0.17 0.001% * 0.2796% (0.45 0.02 0.02) = 0.000% HA ILE 56 - HN GLU- 36 27.19 +/- 0.85 0.000% * 0.2563% (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 = 82.9: O HA GLU- 36 - HN GLU- 36 2.83 +/- 0.02 99.999% * 99.2340% (0.69 5.47 82.91) = 100.000% kept HA LYS+ 66 - HN GLU- 36 21.50 +/- 0.38 0.001% * 0.3627% (0.69 0.02 0.02) = 0.000% HA LYS+ 81 - HN GLU- 36 23.01 +/- 0.41 0.000% * 0.2989% (0.57 0.02 0.02) = 0.000% HA ALA 124 - HN GLU- 36 23.20 +/- 1.34 0.000% * 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 = 3.77, residual support = 25.2: O HA SER 37 - HN SER 37 2.91 +/- 0.01 99.807% * 97.2905% (0.97 3.77 25.18) = 99.999% kept HA LEU 40 - HN SER 37 8.46 +/- 0.11 0.165% * 0.2812% (0.53 0.02 0.02) = 0.000% HA GLU- 15 - HN SER 37 13.85 +/- 0.93 0.009% * 0.3881% (0.73 0.02 0.02) = 0.000% HA VAL 42 - HN SER 37 13.22 +/- 0.20 0.011% * 0.2396% (0.45 0.02 0.02) = 0.000% HA SER 13 - HN SER 37 16.65 +/- 2.65 0.005% * 0.3881% (0.73 0.02 0.02) = 0.000% HA GLN 17 - HN SER 37 17.28 +/- 0.55 0.002% * 0.5158% (0.97 0.02 0.02) = 0.000% HA THR 46 - HN SER 37 24.80 +/- 0.23 0.000% * 0.5297% (0.99 0.02 0.02) = 0.000% HA PRO 58 - HN SER 37 25.24 +/- 0.47 0.000% * 0.3671% (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 = 19.1: O HA GLU- 36 - HN SER 37 3.50 +/- 0.01 99.996% * 98.3670% (0.34 4.29 19.11) = 100.000% kept HA LYS+ 66 - HN SER 37 19.82 +/- 0.42 0.003% * 1.2977% (0.97 0.02 0.02) = 0.000% HA LYS+ 81 - HN SER 37 24.31 +/- 0.45 0.001% * 0.3353% (0.25 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.03 A, kept. Peak 355 (4.41, 7.88, 117.58 ppm): 10 chemical-shift based assignments, quality = 0.726, support = 4.25, residual support = 8.51: O HA SER 37 - HN LYS+ 38 3.35 +/- 0.06 99.114% * 96.3677% (0.73 4.25 8.51) = 99.995% kept HA LEU 40 - HN LYS+ 38 7.45 +/- 0.10 0.829% * 0.5219% (0.84 0.02 0.02) = 0.005% HA GLU- 15 - HN LYS+ 38 15.16 +/- 0.96 0.012% * 0.6030% (0.97 0.02 0.02) = 0.000% HA VAL 42 - HN LYS+ 38 12.89 +/- 0.16 0.031% * 0.1237% (0.20 0.02 0.02) = 0.000% HA SER 13 - HN LYS+ 38 18.27 +/- 2.63 0.006% * 0.6030% (0.97 0.02 0.02) = 0.000% HA GLN 17 - HN LYS+ 38 18.13 +/- 0.54 0.004% * 0.4537% (0.73 0.02 0.02) = 0.000% HA LEU 123 - HN LYS+ 38 19.65 +/- 1.20 0.003% * 0.1391% (0.22 0.02 0.02) = 0.000% HA PRO 58 - HN LYS+ 38 25.45 +/- 0.42 0.001% * 0.5911% (0.95 0.02 0.02) = 0.000% HA THR 46 - HN LYS+ 38 25.13 +/- 0.20 0.001% * 0.5003% (0.80 0.02 0.02) = 0.000% HA ILE 56 - HN LYS+ 38 26.51 +/- 0.86 0.000% * 0.0964% (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 3.94 +/- 0.11 99.986% * 93.5619% (0.97 0.63 0.63) = 100.000% kept HA ALA 124 - HN LYS+ 38 20.18 +/- 1.33 0.006% * 1.4923% (0.49 0.02 0.02) = 0.000% HA LYS+ 66 - HN LYS+ 38 19.82 +/- 0.44 0.006% * 1.0458% (0.34 0.02 0.02) = 0.000% HA LYS+ 81 - HN LYS+ 38 24.76 +/- 0.36 0.002% * 2.7495% (0.90 0.02 0.02) = 0.000% HA ARG+ 54 - HN LYS+ 38 30.71 +/- 0.65 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 = 3.44, residual support = 35.3: O HA THR 39 - HN THR 39 2.88 +/- 0.03 99.974% * 96.8024% (1.00 3.44 35.31) = 100.000% kept HA ILE 103 - HN THR 39 12.27 +/- 0.42 0.017% * 0.4082% (0.73 0.02 0.02) = 0.000% HA MET 11 - HN THR 39 18.50 +/- 4.06 0.006% * 0.2737% (0.49 0.02 0.02) = 0.000% HA ASP- 44 - HN THR 39 17.10 +/- 0.15 0.002% * 0.2958% (0.53 0.02 0.02) = 0.000% HA ALA 57 - HN THR 39 23.23 +/- 0.34 0.000% * 0.4297% (0.76 0.02 0.02) = 0.000% HA GLU- 79 - HN THR 39 25.36 +/- 0.33 0.000% * 0.5572% (0.99 0.02 0.02) = 0.000% HA SER 85 - HN THR 39 24.38 +/- 0.32 0.000% * 0.3410% (0.61 0.02 0.02) = 0.000% HB THR 77 - HN THR 39 25.90 +/- 0.27 0.000% * 0.3410% (0.61 0.02 0.02) = 0.000% HA1 GLY 51 - HN THR 39 32.46 +/- 0.36 0.000% * 0.5511% (0.98 0.02 0.02) = 0.000% Distance limit 3.57 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 = 24.2: O HA THR 39 - HN LEU 40 2.30 +/- 0.01 99.985% * 97.3129% (1.00 4.12 24.17) = 100.000% kept HA ILE 103 - HN LEU 40 10.43 +/- 0.54 0.012% * 0.3431% (0.73 0.02 0.02) = 0.000% HA ASP- 44 - HN LEU 40 14.83 +/- 0.21 0.001% * 0.2486% (0.53 0.02 0.02) = 0.000% HA MET 11 - HN LEU 40 20.30 +/- 3.57 0.000% * 0.2300% (0.49 0.02 0.02) = 0.000% HA ALA 57 - HN LEU 40 20.26 +/- 0.38 0.000% * 0.3611% (0.76 0.02 0.02) = 0.000% HA GLU- 79 - HN LEU 40 25.53 +/- 0.43 0.000% * 0.4683% (0.99 0.02 0.02) = 0.000% HA SER 85 - HN LEU 40 23.92 +/- 0.41 0.000% * 0.2866% (0.61 0.02 0.02) = 0.000% HB THR 77 - HN LEU 40 24.84 +/- 0.33 0.000% * 0.2866% (0.61 0.02 0.02) = 0.000% HA1 GLY 51 - HN LEU 40 29.84 +/- 0.45 0.000% * 0.4631% (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 = 5.06, residual support = 97.0: O HA LEU 40 - HN LEU 40 2.79 +/- 0.01 93.521% * 97.8260% (1.00 5.06 97.02) = 99.993% kept HA LYS+ 99 - HN LEU 40 4.52 +/- 0.43 6.157% * 0.0965% (0.25 0.02 15.40) = 0.006% HA ASN 35 - HN LEU 40 8.16 +/- 0.30 0.155% * 0.1452% (0.38 0.02 0.02) = 0.000% HA SER 37 - HN LEU 40 8.35 +/- 0.06 0.131% * 0.1452% (0.38 0.02 0.02) = 0.000% HA GLU- 15 - HN LEU 40 12.72 +/- 1.10 0.012% * 0.3661% (0.95 0.02 0.02) = 0.000% HA LEU 123 - HN LEU 40 12.61 +/- 1.19 0.013% * 0.2036% (0.53 0.02 0.02) = 0.000% HA GLN 17 - HN LEU 40 13.74 +/- 0.73 0.007% * 0.1452% (0.38 0.02 0.02) = 0.000% HA SER 13 - HN LEU 40 17.56 +/- 2.10 0.002% * 0.3661% (0.95 0.02 0.02) = 0.000% HA PRO 58 - HN LEU 40 19.59 +/- 0.53 0.001% * 0.3735% (0.97 0.02 0.02) = 0.000% HA ILE 56 - HN LEU 40 20.80 +/- 0.82 0.001% * 0.1591% (0.41 0.02 0.02) = 0.000% HA THR 46 - HN LEU 40 21.43 +/- 0.24 0.000% * 0.1735% (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 = 4.51, residual support = 71.0: O HA VAL 41 - HN VAL 41 2.94 +/- 0.00 99.991% * 97.4901% (0.22 4.51 70.98) = 100.000% kept HA PHE 45 - HN VAL 41 14.51 +/- 0.18 0.007% * 1.4825% (0.76 0.02 0.02) = 0.000% HA THR 23 - HN VAL 41 18.92 +/- 0.27 0.001% * 0.2993% (0.15 0.02 0.02) = 0.000% HA ASP- 78 - HN VAL 41 23.24 +/- 0.31 0.000% * 0.7281% (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 = 0.985, support = 4.86, residual support = 17.1: O HA LEU 40 - HN VAL 41 2.25 +/- 0.03 85.385% * 87.4247% (1.00 4.92 17.45) = 97.964% kept HA LYS+ 99 - HN VAL 41 3.08 +/- 0.26 14.548% * 10.6658% (0.25 2.41 0.02) = 2.036% kept HA ASN 35 - HN VAL 41 7.73 +/- 0.32 0.054% * 0.1335% (0.38 0.02 0.02) = 0.000% HA SER 37 - HN VAL 41 10.86 +/- 0.22 0.007% * 0.1335% (0.38 0.02 0.02) = 0.000% HA GLU- 15 - HN VAL 41 13.92 +/- 0.78 0.002% * 0.3365% (0.95 0.02 0.02) = 0.000% HA LEU 123 - HN VAL 41 13.90 +/- 1.22 0.002% * 0.1871% (0.53 0.02 0.02) = 0.000% HA GLN 17 - HN VAL 41 13.96 +/- 0.47 0.002% * 0.1335% (0.38 0.02 0.02) = 0.000% HA PRO 58 - HN VAL 41 18.18 +/- 0.40 0.000% * 0.3433% (0.97 0.02 0.02) = 0.000% HA SER 13 - HN VAL 41 19.53 +/- 1.82 0.000% * 0.3365% (0.95 0.02 0.02) = 0.000% HA THR 46 - HN VAL 41 17.95 +/- 0.13 0.000% * 0.1595% (0.45 0.02 0.02) = 0.000% HA ILE 56 - HN VAL 41 18.35 +/- 0.81 0.000% * 0.1462% (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 = 5.3, residual support = 24.0: T HN LEU 98 - HN VAL 41 3.34 +/- 0.30 100.000% *100.0000% (0.97 10.00 5.30 23.96) = 100.000% kept Distance limit 3.99 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 = 1.26, residual support = 5.74: HA PHE 72 - HN VAL 42 2.49 +/- 0.22 100.000% *100.0000% (0.22 1.26 5.74) = 100.000% kept Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 364 (4.85, 8.95, 126.35 ppm): 4 chemical-shift based assignments, quality = 0.223, support = 5.15, residual support = 23.7: O HA VAL 41 - HN VAL 42 2.22 +/- 0.04 99.993% * 97.7913% (0.22 5.15 23.70) = 100.000% kept HA PHE 45 - HN VAL 42 11.08 +/- 0.16 0.006% * 1.3046% (0.76 0.02 0.02) = 0.000% HA THR 23 - HN VAL 42 16.49 +/- 0.35 0.001% * 0.2634% (0.15 0.02 0.02) = 0.000% HA ASP- 78 - HN VAL 42 20.18 +/- 0.16 0.000% * 0.6407% (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 = 5.47, residual support = 86.1: O HA VAL 42 - HN VAL 42 2.93 +/- 0.01 99.923% * 98.7557% (0.87 5.47 86.06) = 100.000% kept HA GLN 17 - HN VAL 42 10.44 +/- 0.40 0.051% * 0.1286% (0.31 0.02 0.02) = 0.000% HA SER 37 - HN VAL 42 13.08 +/- 0.35 0.013% * 0.1286% (0.31 0.02 0.02) = 0.000% HA ALA 110 - HN VAL 42 16.48 +/- 0.22 0.003% * 0.2358% (0.57 0.02 0.02) = 0.000% HA THR 46 - HN VAL 42 14.41 +/- 0.16 0.007% * 0.1039% (0.25 0.02 0.02) = 0.000% HA GLN 90 - HN VAL 42 17.68 +/- 0.61 0.002% * 0.2861% (0.69 0.02 0.02) = 0.000% HA PHE 55 - HN VAL 42 19.50 +/- 0.63 0.001% * 0.3613% (0.87 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 = 5.06, residual support = 38.3: O HA VAL 42 - HN VAL 43 2.20 +/- 0.02 99.989% * 98.8357% (1.00 5.06 38.31) = 100.000% kept HA THR 46 - HN VAL 43 11.70 +/- 0.11 0.004% * 0.2215% (0.57 0.02 0.02) = 0.000% HA GLN 17 - HN VAL 43 13.16 +/- 0.32 0.002% * 0.2531% (0.65 0.02 0.02) = 0.000% HA GLN 90 - HN VAL 43 14.02 +/- 0.44 0.002% * 0.1334% (0.34 0.02 0.02) = 0.000% HA ALA 110 - HN VAL 43 13.39 +/- 0.32 0.002% * 0.0975% (0.25 0.02 0.02) = 0.000% HA SER 37 - HN VAL 43 16.54 +/- 0.31 0.001% * 0.2531% (0.65 0.02 0.02) = 0.000% HA PHE 55 - HN VAL 43 17.67 +/- 0.50 0.000% * 0.2058% (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 = 2.75, residual support = 6.0: HA LYS+ 74 - HN ASP- 44 2.94 +/- 0.20 99.759% * 95.9995% (0.28 2.75 6.00) = 99.998% kept HA VAL 41 - HN ASP- 44 8.25 +/- 0.18 0.221% * 0.4975% (0.20 0.02 0.02) = 0.001% HA MET 92 - HN ASP- 44 13.39 +/- 0.47 0.012% * 2.1805% (0.87 0.02 0.02) = 0.000% HA HIS 122 - HN ASP- 44 14.81 +/- 0.69 0.007% * 1.3226% (0.53 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 369 (4.67, 8.78, 123.55 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 3.71, residual support = 15.2: O HA VAL 43 - HN ASP- 44 2.19 +/- 0.01 99.977% * 99.0263% (0.87 3.71 15.21) = 100.000% kept HA LEU 71 - HN ASP- 44 9.97 +/- 0.21 0.011% * 0.3000% (0.49 0.02 0.02) = 0.000% HA HIS 22 - HN ASP- 44 10.17 +/- 0.62 0.011% * 0.3000% (0.49 0.02 0.02) = 0.000% HA ASN 69 - HN ASP- 44 15.35 +/- 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 = 35.0: O HA ASP- 44 - HN ASP- 44 2.92 +/- 0.00 99.931% * 94.5259% (0.49 3.78 35.04) = 100.000% kept HB THR 77 - HN ASP- 44 11.93 +/- 0.22 0.021% * 0.4229% (0.41 0.02 0.02) = 0.000% HA ASP- 86 - HN ASP- 44 14.10 +/- 0.42 0.008% * 1.0263% (1.00 0.02 0.02) = 0.000% HA ILE 103 - HN ASP- 44 11.76 +/- 0.33 0.023% * 0.3175% (0.31 0.02 0.02) = 0.000% HA LEU 104 - HN ASP- 44 14.77 +/- 0.17 0.006% * 0.7066% (0.69 0.02 0.02) = 0.000% HA SER 85 - HN ASP- 44 14.25 +/- 0.54 0.008% * 0.4229% (0.41 0.02 0.02) = 0.000% HA GLU- 14 - HN ASP- 44 17.52 +/- 0.64 0.002% * 1.0082% (0.98 0.02 0.02) = 0.000% HA ALA 12 - HN ASP- 44 23.12 +/- 1.12 0.000% * 1.0286% (1.00 0.02 0.02) = 0.000% HA MET 11 - HN ASP- 44 25.19 +/- 1.88 0.000% * 0.5412% (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 = 27.1: T HN THR 94 - HN PHE 45 3.34 +/- 0.31 99.895% * 99.8815% (0.84 10.00 3.30 27.13) = 100.000% kept HN GLU- 79 - HN PHE 45 10.65 +/- 0.36 0.105% * 0.1185% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.96 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 1.97 +/- 0.14 99.998% * 98.3439% (0.53 4.94 77.36) = 100.000% kept HD2 HIS 122 - HN PHE 45 12.80 +/- 0.47 0.001% * 0.7301% (0.97 0.02 0.02) = 0.000% HE22 GLN 116 - HN PHE 45 17.33 +/- 1.22 0.000% * 0.7156% (0.95 0.02 0.02) = 0.000% HE22 GLN 17 - HN PHE 45 17.87 +/- 1.24 0.000% * 0.2103% (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 3.63 +/- 0.24 100.000% *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 99.959% * 99.5695% (0.99 4.01 77.36) = 100.000% kept HA VAL 41 - HN PHE 45 12.18 +/- 0.14 0.020% * 0.2636% (0.53 0.02 0.02) = 0.000% HA ASP- 78 - HN PHE 45 12.33 +/- 0.26 0.018% * 0.0678% (0.14 0.02 0.02) = 0.000% HA HIS 122 - HN PHE 45 16.55 +/- 0.57 0.003% * 0.0991% (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 2.29 +/- 0.01 99.900% * 96.6715% (1.00 4.04 13.49) = 100.000% kept HB THR 77 - HN PHE 45 9.00 +/- 0.27 0.028% * 0.4743% (0.99 0.02 8.48) = 0.000% HA ALA 57 - HN PHE 45 8.00 +/- 0.25 0.057% * 0.0838% (0.18 0.02 0.02) = 0.000% HA SER 85 - HN PHE 45 12.31 +/- 0.56 0.004% * 0.4743% (0.99 0.02 0.02) = 0.000% HA ILE 103 - HN PHE 45 13.23 +/- 0.32 0.003% * 0.4527% (0.95 0.02 0.02) = 0.000% HA GLU- 79 - HN PHE 45 13.24 +/- 0.40 0.003% * 0.2903% (0.61 0.02 0.02) = 0.000% HA ASP- 86 - HN PHE 45 13.51 +/- 0.25 0.002% * 0.2146% (0.45 0.02 0.02) = 0.000% HA1 GLY 51 - HN PHE 45 13.66 +/- 0.20 0.002% * 0.1967% (0.41 0.02 0.02) = 0.000% HA THR 39 - HN PHE 45 18.90 +/- 0.17 0.000% * 0.2518% (0.53 0.02 0.02) = 0.000% HA GLU- 14 - HN PHE 45 21.28 +/- 0.71 0.000% * 0.1796% (0.38 0.02 0.02) = 0.000% HA MET 11 - HN PHE 45 29.29 +/- 1.76 0.000% * 0.4775% (1.00 0.02 0.02) = 0.000% HA ALA 12 - HN PHE 45 27.08 +/- 0.95 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 4.44 +/- 0.10 99.629% * 94.4438% (0.22 4.42 12.49) = 99.998% kept HE22 GLN 90 - HN THR 46 12.09 +/- 1.25 0.290% * 0.2962% (0.15 0.02 0.02) = 0.001% HD2 HIS 122 - HN THR 46 16.87 +/- 0.44 0.034% * 1.8158% (0.95 0.02 0.02) = 0.001% HE22 GLN 17 - HN THR 46 17.50 +/- 1.46 0.032% * 1.1643% (0.61 0.02 0.02) = 0.000% HE22 GLN 116 - HN THR 46 20.36 +/- 1.31 0.012% * 1.8525% (0.97 0.02 0.02) = 0.000% HE22 GLN 32 - HN THR 46 24.14 +/- 0.78 0.004% * 0.4274% (0.22 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.11 A, kept. Peak 377 (5.00, 8.46, 117.19 ppm): 2 chemical-shift based assignments, quality = 0.526, support = 2.74, residual support = 3.96: HA ASP- 76 - HN THR 46 3.04 +/- 0.42 99.998% * 98.8092% (0.53 2.74 3.96) = 100.000% kept HA LEU 67 - HN THR 46 19.40 +/- 0.72 0.002% * 1.1908% (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 2.32 +/- 0.03 99.952% * 99.5063% (0.76 3.97 12.49) = 100.000% kept HA ASP- 78 - HN THR 46 8.52 +/- 0.33 0.042% * 0.2463% (0.38 0.02 0.02) = 0.000% HA THR 23 - HN THR 46 12.51 +/- 0.36 0.004% * 0.1013% (0.15 0.02 0.02) = 0.000% HA VAL 41 - HN THR 46 15.19 +/- 0.16 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 2.95 +/- 0.00 99.333% * 96.4272% (0.57 3.25 34.52) = 99.997% kept HA GLN 90 - HN THR 46 7.15 +/- 1.08 0.603% * 0.3576% (0.34 0.02 0.02) = 0.002% HA VAL 42 - HN THR 46 12.47 +/- 0.09 0.017% * 1.0460% (1.00 0.02 0.02) = 0.000% HA ALA 110 - HN THR 46 11.29 +/- 0.37 0.032% * 0.2614% (0.25 0.02 0.02) = 0.000% HA PHE 55 - HN THR 46 13.88 +/- 0.29 0.009% * 0.5515% (0.53 0.02 0.02) = 0.000% HA GLN 17 - HN THR 46 15.38 +/- 0.43 0.005% * 0.6782% (0.65 0.02 0.02) = 0.000% HA SER 37 - HN THR 46 25.27 +/- 0.40 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 = 2.87, residual support = 10.4: HN THR 77 - HN THR 46 3.38 +/- 0.34 100.000% *100.0000% (1.00 2.87 10.42) = 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 = 0.83, support = 2.12, residual support = 10.3: O HA ALA 47 - HN ALA 47 2.93 +/- 0.02 47.778% * 61.8920% (0.90 2.36 9.64) = 60.804% kept HA CYS 50 - HN ALA 47 2.90 +/- 0.27 51.890% * 36.7334% (0.73 1.73 11.34) = 39.194% kept HA TRP 49 - HN ALA 47 6.83 +/- 0.17 0.294% * 0.3071% (0.53 0.02 17.06) = 0.002% HA VAL 108 - HN ALA 47 10.76 +/- 0.52 0.020% * 0.4674% (0.80 0.02 0.02) = 0.000% HA1 GLY 109 - HN ALA 47 11.17 +/- 0.77 0.016% * 0.4010% (0.69 0.02 0.02) = 0.000% HA CYS 21 - HN ALA 47 14.82 +/- 0.36 0.003% * 0.1991% (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 2.49 +/- 0.09 99.867% * 96.2257% (0.57 3.07 12.68) = 99.999% kept HA GLN 90 - HN ALA 47 8.25 +/- 1.10 0.092% * 0.3778% (0.34 0.02 0.02) = 0.000% HA ALA 110 - HN ALA 47 9.90 +/- 0.51 0.027% * 0.2761% (0.25 0.02 0.02) = 0.000% HA PHE 55 - HN ALA 47 11.25 +/- 0.27 0.012% * 0.5826% (0.53 0.02 0.02) = 0.000% HA VAL 42 - HN ALA 47 15.83 +/- 0.11 0.002% * 1.1050% (1.00 0.02 0.02) = 0.000% HA GLN 17 - HN ALA 47 17.51 +/- 0.45 0.001% * 0.7164% (0.65 0.02 0.02) = 0.000% HA SER 37 - HN ALA 47 29.29 +/- 0.38 0.000% * 0.7164% (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 = 4.38, residual support = 14.5: T HN TRP 49 - HN SER 48 2.78 +/- 0.08 88.146% * 99.8547% (0.84 10.00 4.38 14.47) = 99.990% kept HN CYS 50 - HN SER 48 3.88 +/- 0.12 11.848% * 0.0725% (0.61 1.00 0.02 0.02) = 0.010% HN VAL 83 - HN SER 48 14.25 +/- 0.29 0.005% * 0.0237% (0.20 1.00 0.02 0.02) = 0.000% HE22 GLN 30 - HN SER 48 19.60 +/- 0.87 0.001% * 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 = 2.19, residual support = 6.26: O HA ALA 47 - HN SER 48 2.36 +/- 0.02 98.633% * 96.9646% (0.90 2.19 6.26) = 99.991% kept HA CYS 50 - HN SER 48 5.54 +/- 0.14 0.603% * 0.7154% (0.73 0.02 0.02) = 0.005% HA TRP 49 - HN SER 48 5.32 +/- 0.06 0.755% * 0.5183% (0.53 0.02 14.47) = 0.004% HA1 GLY 109 - HN SER 48 13.24 +/- 1.25 0.004% * 0.6767% (0.69 0.02 0.02) = 0.000% HA VAL 108 - HN SER 48 13.57 +/- 0.89 0.003% * 0.7889% (0.80 0.02 0.02) = 0.000% HA CYS 21 - HN SER 48 15.98 +/- 0.56 0.001% * 0.3361% (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 = 4.6, residual support = 73.5: HD1 TRP 49 - HN TRP 49 1.99 +/- 0.86 99.928% * 98.1788% (0.92 4.60 73.50) = 100.000% kept QE PHE 95 - HN TRP 49 12.20 +/- 0.41 0.037% * 0.2992% (0.65 0.02 0.02) = 0.000% HD2 HIS 22 - HN TRP 49 14.96 +/- 1.15 0.011% * 0.3704% (0.80 0.02 0.02) = 0.000% QD PHE 55 - HN TRP 49 12.79 +/- 0.87 0.019% * 0.1153% (0.25 0.02 0.02) = 0.000% HN THR 23 - HN TRP 49 17.94 +/- 0.45 0.003% * 0.3177% (0.69 0.02 0.02) = 0.000% HN LEU 67 - HN TRP 49 24.31 +/- 0.35 0.000% * 0.4534% (0.98 0.02 0.02) = 0.000% HE3 TRP 27 - HN TRP 49 19.40 +/- 0.28 0.002% * 0.0915% (0.20 0.02 0.02) = 0.000% HD21 ASN 35 - HN TRP 49 29.91 +/- 0.98 0.000% * 0.1736% (0.38 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 2 structures by 0.10 A, kept. Peak 389 (9.45, 6.63, 116.57 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 4.38, residual support = 14.5: T HN SER 48 - HN TRP 49 2.78 +/- 0.08 100.000% *100.0000% (0.84 10.00 4.38 14.47) = 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 = 0.973, support = 1.94, residual support = 6.95: O HA CYS 50 - HN CYS 50 2.20 +/- 0.01 92.700% * 43.3464% (0.98 1.89 7.16) = 93.278% kept O HA TRP 49 - HN CYS 50 3.56 +/- 0.07 5.231% * 55.2440% (0.87 2.72 4.13) = 6.709% kept HA ALA 47 - HN CYS 50 4.16 +/- 0.09 2.062% * 0.2653% (0.57 0.02 11.34) = 0.013% HA1 GLY 109 - HN CYS 50 11.84 +/- 0.66 0.004% * 0.4523% (0.97 0.02 0.02) = 0.000% HA VAL 108 - HN CYS 50 12.66 +/- 0.43 0.003% * 0.2101% (0.45 0.02 0.02) = 0.000% HA CYS 21 - HN CYS 50 17.79 +/- 0.36 0.000% * 0.3219% (0.69 0.02 0.02) = 0.000% HA LYS+ 102 - HN CYS 50 27.17 +/- 0.50 0.000% * 0.1599% (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 = 0.861, support = 4.03, residual support = 68.3: O HA TRP 49 - HN TRP 49 2.86 +/- 0.03 87.011% * 44.1627% (0.87 4.13 73.50) = 91.782% kept HA CYS 50 - HN TRP 49 4.56 +/- 0.16 5.437% * 34.3746% (0.98 2.85 4.13) = 4.464% kept HA ALA 47 - HN TRP 49 4.30 +/- 0.06 7.534% * 20.8611% (0.57 2.99 17.06) = 3.754% kept HA1 GLY 109 - HN TRP 49 13.04 +/- 0.89 0.011% * 0.2378% (0.97 0.02 0.02) = 0.000% HA VAL 108 - HN TRP 49 14.09 +/- 0.60 0.006% * 0.1105% (0.45 0.02 0.02) = 0.000% HA CYS 21 - HN TRP 49 18.30 +/- 0.38 0.001% * 0.1693% (0.69 0.02 0.02) = 0.000% HA LYS+ 102 - HN TRP 49 28.26 +/- 0.55 0.000% * 0.0841% (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 = 2.07, residual support = 73.5: O HD1 TRP 49 - HE1 TRP 49 2.64 +/- 0.00 99.968% * 97.0506% (0.92 2.07 73.50) = 100.000% kept QE PHE 95 - HE1 TRP 49 10.38 +/- 0.69 0.029% * 0.2260% (0.22 0.02 0.02) = 0.000% HD2 HIS 22 - HE1 TRP 49 16.26 +/- 1.51 0.002% * 1.0063% (0.99 0.02 0.02) = 0.000% HN THR 23 - HE1 TRP 49 18.96 +/- 1.32 0.001% * 0.2532% (0.25 0.02 0.02) = 0.000% HN LEU 67 - HE1 TRP 49 23.13 +/- 0.64 0.000% * 0.6158% (0.61 0.02 0.02) = 0.000% HD21 ASN 35 - HE1 TRP 49 28.87 +/- 1.10 0.000% * 0.8481% (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 = 0.977, support = 1.35, residual support = 1.31: O HA CYS 50 - HN GLY 51 3.05 +/- 0.08 82.853% * 83.6436% (0.98 1.39 1.35) = 97.117% kept HA TRP 49 - HN GLY 51 4.04 +/- 0.20 16.205% * 12.6560% (0.87 0.24 0.02) = 2.874% kept HA ALA 47 - HN GLY 51 6.58 +/- 0.40 0.891% * 0.6966% (0.57 0.02 0.02) = 0.009% HA1 GLY 109 - HN GLY 51 11.20 +/- 0.59 0.035% * 1.1874% (0.97 0.02 0.02) = 0.001% HA VAL 108 - HN GLY 51 12.80 +/- 0.43 0.015% * 0.5516% (0.45 0.02 0.02) = 0.000% HA CYS 21 - HN GLY 51 20.26 +/- 0.36 0.001% * 0.8451% (0.69 0.02 0.02) = 0.000% HA LYS+ 102 - HN GLY 51 28.45 +/- 0.47 0.000% * 0.4197% (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 = 3.16, residual support = 9.62: O HA1 GLY 51 - HN GLY 51 2.25 +/- 0.02 99.974% * 97.1657% (0.92 3.16 9.62) = 100.000% kept HA ALA 57 - HN GLY 51 9.92 +/- 0.33 0.014% * 0.6608% (0.99 0.02 0.02) = 0.000% HB THR 77 - HN GLY 51 10.72 +/- 0.58 0.009% * 0.1854% (0.28 0.02 0.02) = 0.000% HA GLU- 79 - HN GLY 51 16.48 +/- 0.58 0.001% * 0.5095% (0.76 0.02 0.02) = 0.000% HA ASP- 44 - HN GLY 51 14.09 +/- 0.25 0.002% * 0.1484% (0.22 0.02 0.02) = 0.000% HA SER 85 - HN GLY 51 18.14 +/- 0.71 0.000% * 0.1854% (0.28 0.02 0.02) = 0.000% HA SER 117 - HN GLY 51 22.68 +/- 0.38 0.000% * 0.2058% (0.31 0.02 0.02) = 0.000% HA ILE 103 - HN GLY 51 24.67 +/- 0.40 0.000% * 0.2502% (0.38 0.02 0.02) = 0.000% HA THR 39 - HN GLY 51 30.51 +/- 0.37 0.000% * 0.5569% (0.84 0.02 0.02) = 0.000% HA MET 11 - HN GLY 51 37.70 +/- 1.54 0.000% * 0.1319% (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 = 5.47, residual support = 30.6: T HN ARG+ 54 - HN CYS 53 2.70 +/- 0.03 99.991% * 99.1159% (0.98 10.00 5.47 30.57) = 100.000% kept T HN ASP- 62 - HN CYS 53 12.95 +/- 0.48 0.008% * 0.7343% (0.73 10.00 0.02 0.02) = 0.000% HN LEU 31 - HN CYS 53 23.84 +/- 0.37 0.000% * 0.0654% (0.65 1.00 0.02 0.02) = 0.000% HN LYS+ 38 - HN CYS 53 29.85 +/- 0.40 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 = 5.47, residual support = 30.6: T HN CYS 53 - HN ARG+ 54 2.70 +/- 0.03 99.989% * 99.6035% (0.85 10.00 5.47 30.57) = 100.000% kept T HN CYS 53 - HN ASP- 62 12.95 +/- 0.48 0.008% * 0.1864% (0.16 10.00 0.02 0.02) = 0.000% HN LEU 80 - HN ARG+ 54 19.37 +/- 0.52 0.001% * 0.0763% (0.65 1.00 0.02 0.02) = 0.000% HN ALA 34 - HN ASP- 62 19.39 +/- 0.39 0.001% * 0.0118% (0.10 1.00 0.02 0.02) = 0.000% HN LEU 80 - HN ASP- 62 20.75 +/- 0.61 0.000% * 0.0143% (0.12 1.00 0.02 0.02) = 0.000% HN ALA 34 - HN ARG+ 54 27.05 +/- 0.45 0.000% * 0.0629% (0.54 1.00 0.02 0.02) = 0.000% HN THR 26 - HN ARG+ 54 25.54 +/- 0.40 0.000% * 0.0379% (0.32 1.00 0.02 0.02) = 0.000% HN THR 26 - HN ASP- 62 22.84 +/- 0.40 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 = 0.243, support = 0.02, residual support = 0.02: HN GLN 17 - HN ASP- 62 11.38 +/- 0.32 74.047% * 4.3392% (0.10 0.02 0.02) = 54.771% kept HD21 ASN 69 - HN ASP- 62 14.58 +/- 1.19 18.501% * 5.8573% (0.14 0.02 0.02) = 18.472% kept HN TRP 87 - HN ARG+ 54 19.43 +/- 0.34 3.006% * 29.7440% (0.69 0.02 0.02) = 15.240% kept HN GLN 17 - HN ARG+ 54 21.44 +/- 0.61 1.664% * 23.1904% (0.54 0.02 0.02) = 6.577% kept HD21 ASN 69 - HN ARG+ 54 26.06 +/- 1.23 0.524% * 31.3037% (0.72 0.02 0.02) = 2.798% kept HN TRP 87 - HN ASP- 62 20.40 +/- 0.42 2.259% * 5.5654% (0.13 0.02 0.02) = 2.143% kept Distance limit 3.72 A violated in 20 structures by 7.09 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 = 15.8: HN PHE 55 - HN ILE 56 2.30 +/- 0.15 99.883% * 99.1179% (0.95 3.94 15.80) = 100.000% kept HN ASP- 62 - HN ILE 56 9.36 +/- 0.33 0.023% * 0.1640% (0.31 0.02 0.02) = 0.000% HN ALA 88 - HZ2 TRP 87 8.40 +/- 0.10 0.046% * 0.0200% (0.04 0.02 4.78) = 0.000% HN LEU 31 - HZ2 TRP 87 8.31 +/- 0.33 0.048% * 0.0087% (0.02 0.02 2.14) = 0.000% HN ALA 88 - HN ILE 56 19.00 +/- 0.52 0.000% * 0.4610% (0.87 0.02 0.02) = 0.000% HN LEU 31 - HN ILE 56 23.89 +/- 0.41 0.000% * 0.1995% (0.38 0.02 0.02) = 0.000% HN PHE 55 - HZ2 TRP 87 22.16 +/- 0.56 0.000% * 0.0218% (0.04 0.02 0.02) = 0.000% HN ASP- 62 - HZ2 TRP 87 19.00 +/- 0.74 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 = 25.9: HN ALA 57 - HN ILE 56 2.60 +/- 0.49 99.928% * 98.8726% (0.87 4.52 25.85) = 100.000% kept HE21 GLN 116 - HN ILE 56 10.88 +/- 1.18 0.050% * 0.4034% (0.80 0.02 0.02) = 0.000% HN ALA 120 - HN ILE 56 14.22 +/- 0.33 0.007% * 0.2071% (0.41 0.02 0.02) = 0.000% HE21 GLN 90 - HN ILE 56 18.10 +/- 0.85 0.002% * 0.4518% (0.90 0.02 0.02) = 0.000% HE21 GLN 90 - HZ2 TRP 87 13.90 +/- 1.24 0.010% * 0.0196% (0.04 0.02 0.02) = 0.000% HN ALA 57 - HZ2 TRP 87 20.20 +/- 0.83 0.002% * 0.0190% (0.04 0.02 0.02) = 0.000% HE21 GLN 116 - HZ2 TRP 87 23.65 +/- 1.35 0.001% * 0.0175% (0.03 0.02 0.02) = 0.000% HN ALA 120 - HZ2 TRP 87 21.21 +/- 0.82 0.001% * 0.0090% (0.02 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 1 structures by 0.09 A, kept. Peak 402 (4.41, 7.59, 115.08 ppm): 20 chemical-shift based assignments, quality = 0.154, support = 5.05, residual support = 113.5: O HA ILE 56 - HN ILE 56 2.92 +/- 0.01 99.157% * 85.3846% (0.15 5.05 113.48) = 99.984% kept HA PRO 58 - HN ILE 56 7.32 +/- 0.27 0.413% * 2.0732% (0.95 0.02 0.02) = 0.010% HA THR 46 - HN ILE 56 7.95 +/- 0.30 0.252% * 1.7549% (0.80 0.02 0.02) = 0.005% HA GLN 17 - HN ILE 56 17.01 +/- 0.46 0.003% * 1.5914% (0.73 0.02 0.02) = 0.000% HA VAL 42 - HZ2 TRP 87 8.97 +/- 0.66 0.135% * 0.0188% (0.01 0.02 0.02) = 0.000% HA VAL 42 - HN ILE 56 15.79 +/- 0.40 0.004% * 0.4337% (0.20 0.02 0.02) = 0.000% HA LEU 40 - HZ2 TRP 87 12.22 +/- 0.69 0.020% * 0.0794% (0.04 0.02 0.02) = 0.000% HA GLU- 15 - HN ILE 56 22.33 +/- 0.45 0.001% * 2.1151% (0.97 0.02 0.02) = 0.000% HA LEU 40 - HN ILE 56 21.95 +/- 0.45 0.001% * 1.8306% (0.84 0.02 0.02) = 0.000% HA LEU 123 - HN ILE 56 18.94 +/- 0.67 0.001% * 0.4879% (0.22 0.02 0.02) = 0.000% HA THR 46 - HZ2 TRP 87 14.79 +/- 0.36 0.006% * 0.0762% (0.03 0.02 0.02) = 0.000% HA SER 13 - HN ILE 56 28.50 +/- 0.84 0.000% * 2.1151% (0.97 0.02 0.02) = 0.000% HA SER 37 - HZ2 TRP 87 17.49 +/- 0.39 0.002% * 0.0691% (0.03 0.02 0.02) = 0.000% HA SER 37 - HN ILE 56 30.09 +/- 0.58 0.000% * 1.5914% (0.73 0.02 0.02) = 0.000% HA GLU- 15 - HZ2 TRP 87 19.32 +/- 0.73 0.001% * 0.0918% (0.04 0.02 0.02) = 0.000% HA GLN 17 - HZ2 TRP 87 18.94 +/- 0.66 0.001% * 0.0691% (0.03 0.02 0.02) = 0.000% HA PRO 58 - HZ2 TRP 87 21.04 +/- 0.61 0.001% * 0.0900% (0.04 0.02 0.02) = 0.000% HA SER 13 - HZ2 TRP 87 24.78 +/- 1.73 0.000% * 0.0918% (0.04 0.02 0.02) = 0.000% HA ILE 56 - HZ2 TRP 87 19.45 +/- 0.80 0.001% * 0.0147% (0.01 0.02 0.02) = 0.000% HA LEU 123 - HZ2 TRP 87 22.44 +/- 1.12 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 = 25.9: HN ILE 56 - HN ALA 57 2.60 +/- 0.49 99.530% * 98.3645% (0.98 4.52 25.85) = 99.998% kept HN LEU 63 - HN ALA 57 8.88 +/- 0.43 0.264% * 0.4094% (0.92 0.02 0.02) = 0.001% HN LYS+ 111 - HN ALA 57 9.06 +/- 0.53 0.202% * 0.3978% (0.90 0.02 0.02) = 0.001% HN ALA 84 - HN ALA 57 19.34 +/- 0.55 0.002% * 0.3978% (0.90 0.02 0.02) = 0.000% HZ2 TRP 87 - HN ALA 57 20.20 +/- 0.83 0.002% * 0.0777% (0.18 0.02 0.02) = 0.000% HD21 ASN 28 - HN ALA 57 24.24 +/- 0.81 0.000% * 0.1369% (0.31 0.02 0.02) = 0.000% HE21 GLN 32 - HN ALA 57 30.33 +/- 1.10 0.000% * 0.2159% (0.49 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 1 structures by 0.08 A, kept. Peak 404 (8.20, 7.25, 119.50 ppm): 4 chemical-shift based assignments, quality = 0.468, support = 3.66, residual support = 19.0: T HN PHE 60 - HN PHE 59 2.87 +/- 0.06 99.690% * 97.7864% (0.47 10.00 3.66 19.04) = 100.000% kept T HN THR 118 - HN PHE 59 9.92 +/- 0.30 0.061% * 0.6051% (0.29 10.00 0.02 10.81) = 0.000% HN GLN 116 - HN PHE 59 8.00 +/- 0.49 0.248% * 0.0282% (0.14 1.00 0.02 0.02) = 0.000% T HN GLU- 15 - HN PHE 59 19.89 +/- 0.46 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 = 0.316, support = 4.24, residual support = 50.0: O HA PHE 59 - HN PHE 59 2.74 +/- 0.02 67.788% * 67.1953% (0.24 4.97 56.40) = 82.765% kept HA ILE 56 - HN PHE 59 3.19 +/- 0.45 32.189% * 29.4667% (0.69 0.75 19.03) = 17.234% kept HA ASP- 113 - HN PHE 59 11.09 +/- 0.56 0.017% * 0.7858% (0.69 0.02 0.02) = 0.000% HA LEU 123 - HN PHE 59 13.92 +/- 0.56 0.004% * 0.7016% (0.62 0.02 0.02) = 0.000% HA LYS+ 99 - HN PHE 59 18.94 +/- 0.24 0.001% * 0.8684% (0.76 0.02 0.02) = 0.000% HA LEU 40 - HN PHE 59 18.28 +/- 0.34 0.001% * 0.1734% (0.15 0.02 0.02) = 0.000% HA ASN 35 - HN PHE 59 24.36 +/- 0.45 0.000% * 0.8088% (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 2.82 +/- 0.14 99.887% * 96.4468% (0.76 4.21 23.18) = 99.999% kept HA1 GLY 51 - HN ALA 57 9.92 +/- 0.82 0.063% * 0.5880% (0.98 0.02 0.02) = 0.000% HA ASP- 44 - HN ALA 57 10.28 +/- 0.54 0.044% * 0.3156% (0.53 0.02 0.02) = 0.000% HB THR 77 - HN ALA 57 15.31 +/- 0.55 0.004% * 0.3638% (0.61 0.02 0.02) = 0.000% HA GLU- 79 - HN ALA 57 20.20 +/- 0.60 0.001% * 0.5945% (0.99 0.02 0.02) = 0.000% HA ILE 103 - HN ALA 57 20.17 +/- 0.75 0.001% * 0.4356% (0.73 0.02 0.02) = 0.000% HA SER 85 - HN ALA 57 20.89 +/- 0.74 0.001% * 0.3638% (0.61 0.02 0.02) = 0.000% HA THR 39 - HN ALA 57 24.00 +/- 0.56 0.000% * 0.5999% (1.00 0.02 0.02) = 0.000% HA MET 11 - HN ALA 57 32.21 +/- 1.17 0.000% * 0.2920% (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 = 0.972, support = 4.37, residual support = 25.8: O HA ILE 56 - HN ALA 57 3.16 +/- 0.09 93.462% * 68.7948% (0.99 4.34 25.85) = 97.077% kept HA PRO 58 - HN ALA 57 4.94 +/- 0.08 6.507% * 29.7501% (0.34 5.45 23.71) = 2.923% kept HA ASP- 113 - HN ALA 57 12.67 +/- 0.63 0.024% * 0.1813% (0.57 0.02 0.02) = 0.000% HA LEU 123 - HN ALA 57 17.73 +/- 0.71 0.003% * 0.3195% (1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HN ALA 57 21.66 +/- 0.61 0.001% * 0.2871% (0.90 0.02 0.02) = 0.000% HA LEU 40 - HN ALA 57 21.02 +/- 0.57 0.001% * 0.1558% (0.49 0.02 0.02) = 0.000% HA GLU- 15 - HN ALA 57 20.28 +/- 0.39 0.001% * 0.0988% (0.31 0.02 0.02) = 0.000% HA ASN 35 - HN ALA 57 26.53 +/- 0.59 0.000% * 0.3138% (0.98 0.02 0.02) = 0.000% HA SER 13 - HN ALA 57 26.37 +/- 0.90 0.000% * 0.0988% (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 = 4.74, residual support = 41.1: T HN PHE 60 - HN ALA 61 2.84 +/- 0.10 99.965% * 97.7864% (0.61 10.00 4.74 41.09) = 100.000% kept T HN THR 118 - HN ALA 61 12.75 +/- 0.44 0.013% * 0.6051% (0.38 10.00 0.02 0.02) = 0.000% T HN GLU- 15 - HN ALA 61 15.70 +/- 0.48 0.004% * 1.5803% (0.98 10.00 0.02 0.02) = 0.000% HN GLN 116 - HN ALA 61 11.90 +/- 0.48 0.019% * 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 = 0.562, support = 4.73, residual support = 40.0: QD PHE 60 - HN ALA 61 2.68 +/- 0.40 94.010% * 66.1878% (0.57 4.77 41.09) = 97.273% kept HN PHE 59 - HN ALA 61 4.51 +/- 0.09 5.306% * 32.8164% (0.41 3.25 0.02) = 2.722% kept QE PHE 59 - HN ALA 61 6.90 +/- 0.38 0.441% * 0.3927% (0.80 0.02 0.02) = 0.003% HN LYS+ 66 - HN ALA 61 7.51 +/- 0.23 0.243% * 0.4808% (0.98 0.02 0.02) = 0.002% HN LYS+ 81 - HN ALA 61 20.53 +/- 0.48 0.001% * 0.1223% (0.25 0.02 0.02) = 0.000% Distance limit 3.93 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 = 0.746, residual support = 0.744: HA PRO 58 - HN ALA 61 3.54 +/- 0.09 97.299% * 86.4355% (0.97 0.75 0.74) = 99.968% kept HA ILE 56 - HN ALA 61 6.89 +/- 0.42 1.935% * 0.9865% (0.41 0.02 0.02) = 0.023% HA GLN 17 - HN ALA 61 8.81 +/- 0.32 0.425% * 0.9006% (0.38 0.02 0.02) = 0.005% HA THR 46 - HN ALA 61 9.46 +/- 0.25 0.273% * 1.0758% (0.45 0.02 0.02) = 0.003% HA GLU- 15 - HN ALA 61 14.27 +/- 0.26 0.023% * 2.2699% (0.95 0.02 0.02) = 0.001% HA LEU 123 - HN ALA 61 14.30 +/- 0.65 0.024% * 1.2625% (0.53 0.02 0.02) = 0.000% HA LEU 40 - HN ALA 61 16.51 +/- 0.44 0.010% * 2.3996% (1.00 0.02 0.02) = 0.000% HA SER 13 - HN ALA 61 20.48 +/- 0.81 0.003% * 2.2699% (0.95 0.02 0.02) = 0.000% HA LYS+ 99 - HN ALA 61 17.56 +/- 0.38 0.007% * 0.5984% (0.25 0.02 0.02) = 0.000% HA ASN 35 - HN ALA 61 21.95 +/- 0.45 0.002% * 0.9006% (0.38 0.02 0.02) = 0.000% HA SER 37 - HN ALA 61 23.41 +/- 0.52 0.001% * 0.9006% (0.38 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 411 (4.28, 7.72, 117.18 ppm): 12 chemical-shift based assignments, quality = 0.411, support = 2.0, residual support = 1.98: HA ALA 57 - HN ALA 61 4.38 +/- 0.11 97.712% * 84.4527% (0.41 2.00 1.98) = 99.951% kept HA ASP- 44 - HN ALA 61 8.35 +/- 0.29 2.098% * 1.7834% (0.87 0.02 0.02) = 0.045% HA1 GLY 51 - HN ALA 61 15.12 +/- 0.40 0.058% * 1.4929% (0.73 0.02 0.02) = 0.001% HB THR 77 - HN ALA 61 16.53 +/- 0.38 0.035% * 1.8979% (0.92 0.02 0.02) = 0.001% HA ILE 103 - HN ALA 61 17.63 +/- 0.45 0.023% * 2.0152% (0.98 0.02 0.02) = 0.001% HA THR 39 - HN ALA 61 18.89 +/- 0.49 0.015% * 1.7173% (0.84 0.02 0.02) = 0.000% HA GLU- 79 - HN ALA 61 19.57 +/- 0.50 0.013% * 1.8438% (0.90 0.02 0.02) = 0.000% HA SER 85 - HN ALA 61 21.33 +/- 0.68 0.007% * 1.8979% (0.92 0.02 0.02) = 0.000% HA GLU- 14 - HN ALA 61 17.40 +/- 0.59 0.026% * 0.3172% (0.15 0.02 0.02) = 0.000% HA MET 11 - HN ALA 61 26.30 +/- 1.08 0.002% * 1.7173% (0.84 0.02 0.02) = 0.000% HA ASP- 86 - HN ALA 61 22.21 +/- 0.39 0.006% * 0.4069% (0.20 0.02 0.02) = 0.000% HA ALA 12 - HN ALA 61 23.57 +/- 0.78 0.004% * 0.4577% (0.22 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.07 A, kept. Peak 412 (7.86, 7.59, 120.97 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 5.87, residual support = 42.6: T HN ASP- 62 - HN LEU 63 2.57 +/- 0.07 99.987% * 99.7221% (0.98 10.00 5.87 42.58) = 100.000% kept HN ARG+ 54 - HN LEU 63 13.78 +/- 0.52 0.004% * 0.0939% (0.92 1.00 0.02 0.02) = 0.000% HN PHE 55 - HN LEU 63 12.63 +/- 0.54 0.007% * 0.0382% (0.38 1.00 0.02 0.02) = 0.000% HN LEU 31 - HN LEU 63 18.37 +/- 0.52 0.001% * 0.0962% (0.95 1.00 0.02 0.02) = 0.000% HN LYS+ 38 - HN LEU 63 20.04 +/- 0.46 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 = 6.88, residual support = 53.9: T HN ALA 64 - HN LEU 63 2.89 +/- 0.10 100.000% *100.0000% (0.97 10.00 6.88 53.90) = 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 = 4.27, residual support = 26.7: T HN LYS+ 65 - HN ALA 64 2.57 +/- 0.09 100.000% *100.0000% (0.97 10.00 4.27 26.69) = 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 = 6.88, residual support = 53.9: HN LEU 63 - HN ALA 64 2.89 +/- 0.10 99.975% * 99.0131% (0.99 6.88 53.90) = 100.000% kept HN ILE 56 - HN ALA 64 12.63 +/- 0.48 0.015% * 0.2746% (0.95 0.02 0.02) = 0.000% HN LYS+ 111 - HN ALA 64 14.86 +/- 0.54 0.005% * 0.1761% (0.61 0.02 0.02) = 0.000% HZ2 TRP 87 - HN ALA 64 16.61 +/- 0.62 0.003% * 0.1194% (0.41 0.02 0.02) = 0.000% HN ALA 84 - HN ALA 64 19.57 +/- 0.35 0.001% * 0.1761% (0.61 0.02 0.02) = 0.000% HD21 ASN 28 - HN ALA 64 20.15 +/- 0.62 0.001% * 0.1761% (0.61 0.02 0.02) = 0.000% HE21 GLN 32 - HN ALA 64 22.77 +/- 0.85 0.000% * 0.0646% (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 = 4.27, residual support = 26.7: T HN ALA 64 - HN LYS+ 65 2.57 +/- 0.09 100.000% *100.0000% (0.67 10.00 4.27 26.69) = 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 = 6.14, residual support = 27.6: HN LYS+ 66 - HN LYS+ 65 2.64 +/- 0.10 99.209% * 99.3303% (0.68 6.14 27.57) = 99.998% kept QD PHE 60 - HN LYS+ 65 6.19 +/- 0.19 0.628% * 0.1870% (0.39 0.02 0.02) = 0.001% QE PHE 59 - HN LYS+ 65 8.58 +/- 0.40 0.088% * 0.2645% (0.55 0.02 0.02) = 0.000% HN PHE 59 - HN LYS+ 65 8.76 +/- 0.16 0.075% * 0.1358% (0.28 0.02 0.02) = 0.000% HN LYS+ 81 - HN LYS+ 65 23.66 +/- 0.39 0.000% * 0.0824% (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 = 0.75, residual support = 3.21: HA ASP- 62 - HN LYS+ 65 3.34 +/- 0.16 99.986% * 95.0307% (0.67 0.75 3.21) = 100.000% kept HA SER 117 - HN LYS+ 65 15.39 +/- 0.58 0.011% * 1.9068% (0.50 0.02 0.02) = 0.000% HB THR 26 - HN LYS+ 65 20.20 +/- 0.51 0.002% * 2.6026% (0.68 0.02 0.02) = 0.000% HA SER 82 - HN LYS+ 65 25.61 +/- 0.44 0.001% * 0.4599% (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 = 6.14, residual support = 27.6: T HN LYS+ 65 - HN LYS+ 66 2.64 +/- 0.10 100.000% *100.0000% (0.97 10.00 6.14 27.57) = 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 = 5.06, residual support = 112.9: O HA LYS+ 66 - HN LYS+ 66 2.91 +/- 0.02 99.999% * 99.7588% (0.97 5.06 112.91) = 100.000% kept HA GLU- 36 - HN LYS+ 66 22.23 +/- 0.48 0.001% * 0.1393% (0.34 0.02 0.02) = 0.000% HA LYS+ 81 - HN LYS+ 66 24.62 +/- 0.35 0.000% * 0.1018% (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 = 0.0761, support = 0.02, residual support = 44.1: HD22 ASN 28 - HE3 TRP 27 5.22 +/- 0.15 99.976% * 11.1670% (0.08 0.02 44.21) = 99.809% kept HD22 ASN 28 - HN LEU 67 20.97 +/- 0.51 0.024% * 88.8330% (0.61 0.02 0.02) = 0.191% Distance limit 4.30 A violated in 20 structures by 0.92 A, eliminated. Peak unassigned. Peak 422 (4.99, 7.34, 119.88 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 6.08, residual support = 60.2: O HA LEU 67 - HN LEU 67 2.85 +/- 0.16 99.950% * 99.8762% (1.00 6.08 60.24) = 100.000% kept HA ASP- 76 - HE3 TRP 27 10.32 +/- 0.27 0.047% * 0.0092% (0.03 0.02 0.02) = 0.000% HA LEU 67 - HE3 TRP 27 17.33 +/- 0.82 0.002% * 0.0413% (0.13 0.02 0.02) = 0.000% HA ASP- 76 - HN LEU 67 19.13 +/- 0.33 0.001% * 0.0733% (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 = 4.48, residual support = 10.3: O HA LYS+ 66 - HN LEU 67 3.50 +/- 0.11 99.899% * 99.6380% (0.97 4.48 10.31) = 100.000% kept HA LYS+ 81 - HE3 TRP 27 11.55 +/- 0.44 0.079% * 0.0144% (0.03 0.02 0.02) = 0.000% HA GLU- 36 - HN LEU 67 20.26 +/- 0.45 0.003% * 0.1571% (0.34 0.02 0.02) = 0.000% HA GLU- 36 - HE3 TRP 27 15.09 +/- 0.28 0.016% * 0.0197% (0.04 0.02 0.02) = 0.000% HA LYS+ 66 - HE3 TRP 27 19.84 +/- 0.37 0.003% * 0.0559% (0.12 0.02 0.02) = 0.000% HA LYS+ 81 - HN LEU 67 24.65 +/- 0.37 0.001% * 0.1148% (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 2.21 +/- 0.34 99.999% * 99.9644% (0.87 10.00 5.26 26.27) = 100.000% kept HN LYS+ 33 - HN ASN 69 15.27 +/- 0.50 0.001% * 0.0356% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 425 (4.69, 8.82, 114.58 ppm): 3 chemical-shift based assignments, quality = 0.764, support = 5.46, residual support = 59.9: O HA ASN 69 - HN ASN 69 2.86 +/- 0.10 99.992% * 99.3547% (0.76 5.46 59.87) = 100.000% kept HA VAL 43 - HN ASN 69 14.01 +/- 0.49 0.008% * 0.2320% (0.49 0.02 0.02) = 0.000% HA HIS 22 - HN ASN 69 21.91 +/- 0.60 0.001% * 0.4134% (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 = 59.9: O T HD22 ASN 69 - HD21 ASN 69 1.73 +/- 0.00 100.000% * 99.9103% (0.52 10.00 3.25 59.87) = 100.000% kept HE22 GLN 30 - HD21 ASN 69 14.30 +/- 1.40 0.000% * 0.0656% (0.34 1.00 0.02 0.02) = 0.000% HN TRP 49 - HD21 ASN 69 29.98 +/- 0.93 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 = 59.9: O HD21 ASN 69 - HD22 ASN 69 1.73 +/- 0.00 99.998% * 98.5195% (0.52 3.25 59.87) = 100.000% kept HN GLN 17 - HD22 ASN 69 11.17 +/- 0.85 0.002% * 0.6558% (0.56 0.02 0.02) = 0.000% HN TRP 87 - HD22 ASN 69 24.27 +/- 1.09 0.000% * 0.6218% (0.53 0.02 0.02) = 0.000% HE3 TRP 87 - HD22 ASN 69 20.90 +/- 1.19 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 = 35.0: QE PHE 72 - HN VAL 70 3.94 +/- 0.76 99.986% * 97.1675% (0.45 1.50 35.04) = 100.000% kept HD22 ASN 28 - HN VAL 70 18.66 +/- 0.60 0.014% * 2.8325% (0.98 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 2 structures by 0.14 A, kept. Peak 429 (8.81, 7.98, 124.64 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 5.26, residual support = 26.3: T HN ASN 69 - HN VAL 70 2.21 +/- 0.34 99.995% * 99.8277% (0.76 10.00 5.26 26.27) = 100.000% kept HN ASP- 44 - HN VAL 70 12.79 +/- 0.34 0.004% * 0.0259% (0.20 1.00 0.02 0.02) = 0.000% HN ASN 28 - HN VAL 70 18.76 +/- 0.58 0.000% * 0.1236% (0.95 1.00 0.02 0.02) = 0.000% HN GLU- 25 - HN VAL 70 22.65 +/- 0.57 0.000% * 0.0229% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 430 (4.73, 7.98, 124.64 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 1.08, residual support = 1.08: HA PRO 68 - HN VAL 70 4.07 +/- 0.44 100.000% *100.0000% (0.99 1.08 1.08) = 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 = 81.4: O HA VAL 70 - HN VAL 70 2.89 +/- 0.02 99.706% * 96.2765% (0.84 3.89 81.44) = 99.999% kept HA VAL 18 - HN VAL 70 8.31 +/- 0.49 0.194% * 0.5713% (0.97 0.02 0.02) = 0.001% HB2 SER 37 - HN VAL 70 9.63 +/- 0.68 0.081% * 0.1171% (0.20 0.02 0.02) = 0.000% HA LYS+ 33 - HN VAL 70 13.40 +/- 0.48 0.010% * 0.5906% (1.00 0.02 0.02) = 0.000% HA GLN 116 - HN VAL 70 16.90 +/- 0.56 0.003% * 0.4944% (0.84 0.02 0.02) = 0.000% HA GLU- 29 - HN VAL 70 17.92 +/- 0.62 0.002% * 0.5802% (0.98 0.02 0.02) = 0.000% HA GLN 32 - HN VAL 70 16.00 +/- 0.41 0.004% * 0.1827% (0.31 0.02 0.02) = 0.000% HB2 SER 82 - HN VAL 70 25.47 +/- 0.96 0.000% * 0.5464% (0.92 0.02 0.02) = 0.000% HA SER 48 - HN VAL 70 25.77 +/- 0.49 0.000% * 0.3351% (0.57 0.02 0.02) = 0.000% HA ALA 88 - HN VAL 70 25.64 +/- 0.39 0.000% * 0.2019% (0.34 0.02 0.02) = 0.000% HD2 PRO 52 - HN VAL 70 25.31 +/- 0.51 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 = 6.66, residual support = 138.0: O HA LEU 71 - HN LEU 71 2.90 +/- 0.01 99.893% * 99.8207% (1.00 6.66 138.04) = 100.000% kept HA VAL 43 - HN LEU 71 9.31 +/- 0.27 0.092% * 0.0668% (0.22 0.02 0.02) = 0.000% HA ALA 20 - HN LEU 71 12.66 +/- 0.30 0.015% * 0.1126% (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 = 5.17, residual support = 32.4: O HA VAL 70 - HN LEU 71 2.28 +/- 0.02 99.774% * 98.1701% (1.00 5.17 32.41) = 100.000% kept HB2 SER 37 - HN LEU 71 7.24 +/- 0.62 0.117% * 0.1848% (0.49 0.02 0.02) = 0.000% HA VAL 18 - HN LEU 71 7.77 +/- 0.25 0.064% * 0.2607% (0.69 0.02 0.02) = 0.000% HA LYS+ 33 - HN LEU 71 9.63 +/- 0.36 0.018% * 0.3292% (0.87 0.02 0.02) = 0.000% HA1 GLY 16 - HN LEU 71 9.43 +/- 1.07 0.025% * 0.0751% (0.20 0.02 0.02) = 0.000% HA GLU- 29 - HN LEU 71 13.78 +/- 0.46 0.002% * 0.2756% (0.73 0.02 0.02) = 0.000% HA GLN 116 - HN LEU 71 18.56 +/- 0.48 0.000% * 0.3796% (1.00 0.02 0.02) = 0.000% HB2 SER 82 - HN LEU 71 21.58 +/- 1.05 0.000% * 0.2302% (0.61 0.02 0.02) = 0.000% HA SER 48 - HN LEU 71 24.45 +/- 0.34 0.000% * 0.0946% (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 = 2.75: HA VAL 41 - HN LEU 71 3.53 +/- 0.32 99.863% * 98.6149% (1.00 2.00 2.75) = 99.999% kept HA HIS 122 - HN LEU 71 11.23 +/- 0.82 0.121% * 0.8255% (0.84 0.02 0.02) = 0.001% HA PHE 45 - HN LEU 71 15.41 +/- 0.28 0.016% * 0.5596% (0.57 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.03 A, kept. Peak 435 (8.93, 8.15, 128.27 ppm): 3 chemical-shift based assignments, quality = 0.606, support = 2.3, residual support = 2.24: HN VAL 42 - HN LEU 71 4.83 +/- 0.17 88.014% * 80.1075% (0.61 2.34 2.29) = 97.840% kept HN LEU 73 - HN LEU 71 7.21 +/- 0.14 8.056% * 18.7841% (0.61 0.55 0.02) = 2.100% kept HN ILE 19 - HN LEU 71 8.14 +/- 0.26 3.930% * 1.1085% (0.98 0.02 0.02) = 0.060% Distance limit 4.38 A violated in 2 structures by 0.38 A, kept. Peak 436 (6.67, 9.36, 127.59 ppm): 3 chemical-shift based assignments, quality = 0.448, support = 5.09, residual support = 84.4: QD PHE 72 - HN PHE 72 2.74 +/- 0.34 99.909% * 98.8112% (0.45 5.09 84.43) = 99.999% kept HD22 ASN 69 - HN PHE 72 9.83 +/- 0.67 0.064% * 0.6287% (0.73 0.02 0.02) = 0.000% QE PHE 45 - HN PHE 72 11.15 +/- 0.27 0.027% * 0.5601% (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 = 4.81, residual support = 84.4: O HA PHE 72 - HN PHE 72 2.93 +/- 0.00 100.000% *100.0000% (0.53 4.81 84.43) = 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 = 4.31, residual support = 12.8: O HA LEU 71 - HN PHE 72 2.19 +/- 0.02 99.911% * 99.7232% (1.00 4.31 12.85) = 100.000% kept HA VAL 43 - HN PHE 72 7.52 +/- 0.20 0.062% * 0.1031% (0.22 0.02 0.02) = 0.000% HA ALA 20 - HN PHE 72 8.68 +/- 0.34 0.027% * 0.1737% (0.38 0.02 0.02) = 0.000% Distance limit 3.39 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 = 0.447, support = 0.02, residual support = 0.02: HA PHE 45 - HN PHE 72 12.51 +/- 0.25 63.092% * 7.2068% (0.18 0.02 0.02) = 38.539% kept HA THR 23 - HN PHE 72 16.35 +/- 0.36 12.677% * 29.8815% (0.73 0.02 0.02) = 32.107% kept HB THR 23 - HN PHE 72 16.18 +/- 0.44 13.540% * 9.1616% (0.22 0.02 0.02) = 10.514% kept HA ASP- 78 - HN PHE 72 21.01 +/- 0.13 2.812% * 39.7133% (0.97 0.02 0.02) = 9.466% kept HA LEU 80 - HN PHE 72 17.78 +/- 0.65 7.879% * 14.0368% (0.34 0.02 0.02) = 9.374% kept Distance limit 4.26 A violated in 20 structures by 7.32 A, eliminated. Peak unassigned. Peak 440 (7.61, 8.95, 120.59 ppm): 5 chemical-shift based assignments, quality = 0.534, support = 0.02, residual support = 0.02: QE PHE 60 - HN LEU 73 5.61 +/- 0.69 90.511% * 15.3170% (0.49 0.02 0.02) = 86.490% kept HZ2 TRP 87 - HN LEU 73 9.85 +/- 0.55 4.186% * 31.1892% (0.99 0.02 0.02) = 8.145% kept HN LEU 63 - HN LEU 73 9.68 +/- 0.48 4.093% * 12.9368% (0.41 0.02 0.02) = 3.304% kept HD21 ASN 28 - HN LEU 73 12.42 +/- 0.60 1.008% * 30.8446% (0.98 0.02 0.02) = 1.939% kept HN ILE 56 - HN LEU 73 15.79 +/- 0.41 0.202% * 9.7124% (0.31 0.02 0.02) = 0.123% Distance limit 4.37 A violated in 18 structures by 1.13 A, eliminated. Peak unassigned. Peak 441 (5.57, 8.95, 120.59 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 6.37, residual support = 165.2: O HA LEU 73 - HN LEU 73 2.93 +/- 0.01 100.000% *100.0000% (0.95 6.37 165.20) = 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 = 5.11, residual support = 38.6: O HA PHE 72 - HN LEU 73 2.29 +/- 0.04 100.000% *100.0000% (0.53 5.11 38.63) = 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 = 0.526, support = 3.7, residual support = 7.9: HA VAL 43 - HN LEU 73 3.18 +/- 0.19 96.638% * 98.5348% (0.53 3.70 7.90) = 99.981% kept HA LEU 71 - HN LEU 73 6.20 +/- 0.11 1.872% * 0.8460% (0.84 0.02 0.02) = 0.017% HA ALA 20 - HN LEU 73 6.54 +/- 0.29 1.392% * 0.1371% (0.14 0.02 0.02) = 0.002% HA HIS 22 - HN LEU 73 10.95 +/- 0.54 0.062% * 0.2004% (0.20 0.02 0.02) = 0.000% HA ASN 69 - HN LEU 73 11.96 +/- 0.24 0.037% * 0.2816% (0.28 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 444 (7.90, 8.48, 121.30 ppm): 5 chemical-shift based assignments, quality = 0.124, support = 3.87, residual support = 10.2: T HN CYS 21 - HN LYS+ 74 2.22 +/- 0.31 99.996% * 95.8247% (0.12 10.00 3.87 10.20) = 100.000% kept T HN ILE 119 - HN LYS+ 74 17.99 +/- 0.56 0.001% * 3.0978% (0.40 10.00 0.02 0.02) = 0.000% HN ILE 89 - HN LYS+ 74 14.06 +/- 0.38 0.002% * 0.4381% (0.57 1.00 0.02 0.02) = 0.000% HN SER 37 - HN LYS+ 74 15.83 +/- 0.41 0.001% * 0.5176% (0.67 1.00 0.02 0.02) = 0.000% HN LYS+ 38 - HN LYS+ 74 16.73 +/- 0.36 0.001% * 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 = 0.565, support = 4.01, residual support = 16.6: T HN ILE 19 - HN LYS+ 74 4.37 +/- 0.21 51.517% * 73.0784% (0.54 10.00 3.25 8.32) = 74.810% kept HN LEU 73 - HN LYS+ 74 4.43 +/- 0.02 47.267% * 26.8169% (0.64 1.00 6.25 41.21) = 25.188% kept HN VAL 42 - HN LYS+ 74 8.18 +/- 0.21 1.203% * 0.0858% (0.64 1.00 0.02 0.02) = 0.002% HN LYS+ 106 - HN LYS+ 74 17.38 +/- 0.26 0.013% * 0.0189% (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 = 5.59, residual support = 41.2: O HA LEU 73 - HN LYS+ 74 2.41 +/- 0.11 100.000% *100.0000% (0.68 5.59 41.21) = 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 = 5.98, residual support = 173.6: O HA LYS+ 74 - HN LYS+ 74 2.93 +/- 0.01 99.906% * 98.1222% (0.20 5.98 173.63) = 100.000% kept HA VAL 41 - HN LYS+ 74 9.51 +/- 0.36 0.089% * 0.2335% (0.14 0.02 0.02) = 0.000% HA MET 92 - HN LYS+ 74 16.51 +/- 0.55 0.003% * 1.0235% (0.61 0.02 0.02) = 0.000% HA HIS 122 - HN LYS+ 74 18.11 +/- 0.80 0.002% * 0.6208% (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 = 3.73, residual support = 8.3: HA ALA 20 - HN LYS+ 74 2.36 +/- 0.40 99.958% * 99.7088% (0.68 3.73 8.30) = 100.000% kept HA LEU 71 - HN LYS+ 74 9.12 +/- 0.19 0.042% * 0.2912% (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 = 27.7: O HA LYS+ 74 - HN VAL 75 2.27 +/- 0.02 99.995% * 99.3176% (0.61 5.86 27.65) = 100.000% kept HA MET 92 - HN VAL 75 12.19 +/- 0.57 0.005% * 0.5579% (1.00 0.02 0.02) = 0.000% HA HIS 122 - HN VAL 75 18.73 +/- 0.71 0.000% * 0.1245% (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 = 3.73, residual support = 36.0: O HA ASP- 76 - HN ASP- 76 2.89 +/- 0.02 99.999% * 97.6522% (0.22 3.73 36.03) = 100.000% kept HA LEU 67 - HN ASP- 76 20.88 +/- 0.78 0.001% * 2.3478% (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 99.917% * 97.6608% (0.65 3.42 9.35) = 100.000% kept HA LYS+ 111 - HN VAL 108 7.38 +/- 0.33 0.075% * 0.1746% (0.20 0.02 0.02) = 0.000% HA ALA 91 - HN VAL 108 12.06 +/- 0.57 0.004% * 0.7067% (0.80 0.02 0.02) = 0.000% HA PRO 52 - HN VAL 108 12.49 +/- 0.27 0.003% * 0.6062% (0.69 0.02 0.02) = 0.000% HA TRP 27 - HN VAL 108 20.17 +/- 0.24 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 = 5.63, residual support = 29.2: T HN ASP- 78 - HN THR 77 2.78 +/- 0.02 99.021% * 99.9203% (0.98 10.00 5.63 29.18) = 99.999% kept HN VAL 75 - HN THR 77 6.02 +/- 0.19 0.978% * 0.0618% (0.61 1.00 0.02 0.34) = 0.001% HN LYS+ 112 - HN THR 77 18.79 +/- 0.69 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 = 5.63, residual support = 29.2: T HN THR 77 - HN ASP- 78 2.78 +/- 0.02 100.000% *100.0000% (1.00 10.00 5.63 29.18) = 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 = 3.78, residual support = 15.7: T HN GLU- 79 - HN ASP- 78 2.40 +/- 0.08 99.985% * 99.9158% (0.99 10.00 3.78 15.66) = 100.000% kept HN THR 94 - HN ASP- 78 10.46 +/- 0.38 0.015% * 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 = 3.78, residual support = 15.7: T HN ASP- 78 - HN GLU- 79 2.40 +/- 0.08 99.920% * 99.9001% (0.56 10.00 3.78 15.66) = 100.000% kept HN VAL 75 - HN GLU- 79 7.91 +/- 0.13 0.080% * 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 = 4.26, residual support = 54.7: O HA GLU- 79 - HN GLU- 79 2.89 +/- 0.03 97.806% * 97.3734% (0.60 4.26 54.66) = 99.994% kept HB THR 77 - HN GLU- 79 5.52 +/- 0.25 2.141% * 0.2797% (0.37 0.02 0.02) = 0.006% HA SER 85 - HN GLU- 79 11.41 +/- 0.31 0.026% * 0.2797% (0.37 0.02 0.02) = 0.000% HA ASP- 44 - HN GLU- 79 12.20 +/- 0.34 0.018% * 0.2426% (0.32 0.02 0.02) = 0.000% HA ALA 57 - HN GLU- 79 15.28 +/- 0.55 0.005% * 0.3524% (0.47 0.02 0.02) = 0.000% HA1 GLY 51 - HN GLU- 79 16.12 +/- 0.58 0.003% * 0.4520% (0.60 0.02 0.02) = 0.000% HA ILE 103 - HN GLU- 79 20.83 +/- 0.46 0.001% * 0.3348% (0.44 0.02 0.02) = 0.000% HA THR 39 - HN GLU- 79 25.29 +/- 0.33 0.000% * 0.4611% (0.61 0.02 0.02) = 0.000% HA MET 11 - HN GLU- 79 30.93 +/- 2.10 0.000% * 0.2244% (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 = 3.7, residual support = 15.7: O HA ASP- 78 - HN GLU- 79 3.53 +/- 0.06 99.213% * 93.5839% (0.08 3.70 15.66) = 99.969% kept HA PHE 45 - HN GLU- 79 7.95 +/- 0.35 0.782% * 3.7077% (0.60 0.02 0.02) = 0.031% HA VAL 41 - HN GLU- 79 18.71 +/- 0.38 0.004% * 1.9681% (0.32 0.02 0.02) = 0.000% HA HIS 122 - HN GLU- 79 26.40 +/- 0.66 0.001% * 0.7403% (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 = 11.5: O HA ASP- 76 - HN THR 77 2.26 +/- 0.01 100.000% * 99.2768% (0.53 4.53 11.47) = 100.000% kept HA LEU 67 - HN THR 77 22.45 +/- 0.73 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 = 0.565, support = 0.38, residual support = 0.379: HA ALA 47 - HN THR 77 4.20 +/- 0.54 96.870% * 71.5670% (0.57 0.38 0.38) = 99.735% kept HA CYS 50 - HN THR 77 8.44 +/- 0.47 1.858% * 6.4979% (0.98 0.02 0.02) = 0.174% HA TRP 49 - HN THR 77 10.50 +/- 0.53 0.589% * 5.7504% (0.87 0.02 0.02) = 0.049% HA CYS 21 - HN THR 77 11.16 +/- 0.39 0.358% * 4.5537% (0.69 0.02 0.02) = 0.023% HA1 GLY 109 - HN THR 77 13.69 +/- 0.73 0.110% * 6.3976% (0.97 0.02 0.02) = 0.010% HA VAL 108 - HN THR 77 12.26 +/- 0.40 0.208% * 2.9721% (0.45 0.02 0.02) = 0.009% HA LYS+ 102 - HN THR 77 21.71 +/- 0.56 0.006% * 2.2613% (0.34 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 2 structures by 0.19 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 462 (4.45, 9.27, 119.07 ppm): 7 chemical-shift based assignments, quality = 0.288, support = 0.902, residual support = 9.52: HA THR 46 - HN THR 77 5.47 +/- 0.44 36.702% * 77.3377% (0.25 0.99 10.42) = 91.217% kept HA GLN 90 - HN THR 77 5.15 +/- 1.28 63.011% * 4.3179% (0.69 0.02 0.13) = 8.744% kept HA ALA 110 - HN THR 77 13.58 +/- 0.64 0.140% * 3.5588% (0.57 0.02 0.02) = 0.016% HA VAL 42 - HN THR 77 14.80 +/- 0.19 0.079% * 5.4526% (0.87 0.02 0.02) = 0.014% HA PHE 55 - HN THR 77 16.49 +/- 0.49 0.042% * 5.4526% (0.87 0.02 0.02) = 0.007% HA GLN 17 - HN THR 77 18.16 +/- 0.33 0.023% * 1.9402% (0.31 0.02 0.02) = 0.001% HA SER 37 - HN THR 77 26.88 +/- 0.42 0.002% * 1.9402% (0.31 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.34 A, kept. Peak 463 (4.29, 9.27, 119.07 ppm): 12 chemical-shift based assignments, quality = 0.764, support = 4.01, residual support = 37.7: O HB THR 77 - HN THR 77 3.49 +/- 0.00 98.043% * 95.9452% (0.76 4.01 37.66) = 99.995% kept HA GLU- 79 - HN THR 77 7.05 +/- 0.06 1.447% * 0.1742% (0.28 0.02 0.02) = 0.003% HA ASP- 44 - HN THR 77 9.12 +/- 0.22 0.310% * 0.5233% (0.84 0.02 0.02) = 0.002% HA SER 85 - HN THR 77 10.85 +/- 0.71 0.119% * 0.4788% (0.76 0.02 0.02) = 0.001% HA ASP- 86 - HN THR 77 13.51 +/- 0.55 0.030% * 0.5017% (0.80 0.02 0.02) = 0.000% HA1 GLY 51 - HN THR 77 12.73 +/- 0.54 0.043% * 0.0967% (0.15 0.02 0.02) = 0.000% HA ILE 103 - HN THR 77 18.86 +/- 0.38 0.004% * 0.4053% (0.65 0.02 0.02) = 0.000% HA GLU- 14 - HN THR 77 23.44 +/- 1.01 0.001% * 0.4549% (0.73 0.02 0.02) = 0.000% HA LEU 104 - HN THR 77 22.09 +/- 0.27 0.002% * 0.2137% (0.34 0.02 0.02) = 0.000% HA ALA 12 - HN THR 77 29.09 +/- 1.03 0.000% * 0.5233% (0.84 0.02 0.02) = 0.000% HA THR 39 - HN THR 77 24.15 +/- 0.29 0.001% * 0.1395% (0.22 0.02 0.02) = 0.000% HA MET 11 - HN THR 77 31.42 +/- 1.84 0.000% * 0.5435% (0.87 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 = 4.91, residual support = 33.4: T HN LEU 80 - HN LYS+ 81 3.54 +/- 0.44 96.072% * 98.5772% (0.65 10.00 4.91 33.38) = 99.997% kept HN SER 85 - HN LYS+ 81 6.28 +/- 0.15 3.908% * 0.0683% (0.45 1.00 0.02 0.02) = 0.003% T HN ALA 34 - HN LYS+ 81 19.56 +/- 0.57 0.004% * 1.1646% (0.76 10.00 0.02 0.02) = 0.000% HN GLN 32 - HN LYS+ 81 17.03 +/- 0.51 0.009% * 0.1273% (0.84 1.00 0.02 0.02) = 0.000% HN CYS 53 - HN LYS+ 81 17.88 +/- 0.45 0.007% * 0.0626% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.09 A, kept. Peak 466 (8.64, 7.29, 121.74 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.29, residual support = 13.1: T HN SER 82 - HN LYS+ 81 2.66 +/- 0.15 99.940% * 99.8569% (1.00 10.00 4.29 13.09) = 100.000% kept HN GLN 90 - HN LYS+ 81 9.45 +/- 0.91 0.059% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HN ILE 103 - HN LYS+ 81 20.91 +/- 0.84 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HN GLY 16 - HN LYS+ 81 24.87 +/- 0.56 0.000% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% HN SER 117 - HN LYS+ 81 27.86 +/- 0.51 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 = 5.62, residual support = 33.4: O HA LEU 80 - HN LYS+ 81 2.61 +/- 0.21 98.952% * 98.6053% (0.69 5.62 33.38) = 99.995% kept HA ASP- 78 - HN LYS+ 81 6.14 +/- 0.43 0.656% * 0.4832% (0.95 0.02 0.55) = 0.003% HA THR 23 - HN LYS+ 81 6.94 +/- 0.32 0.342% * 0.5007% (0.98 0.02 0.02) = 0.002% HB THR 23 - HN LYS+ 81 9.51 +/- 0.25 0.049% * 0.2688% (0.53 0.02 0.02) = 0.000% HA ASP- 105 - HN LYS+ 81 22.85 +/- 0.51 0.000% * 0.1420% (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 = 5.31, residual support = 100.3: O HA LYS+ 81 - HN LYS+ 81 2.78 +/- 0.05 99.991% * 98.9006% (0.99 5.31 100.29) = 100.000% kept HA ASN 28 - HN LYS+ 81 13.37 +/- 0.43 0.008% * 0.0836% (0.22 0.02 0.02) = 0.000% HA ARG+ 54 - HN LYS+ 81 21.26 +/- 0.40 0.000% * 0.2727% (0.73 0.02 0.02) = 0.000% HA GLU- 36 - HN LYS+ 81 25.04 +/- 0.48 0.000% * 0.3552% (0.95 0.02 0.02) = 0.000% HA LEU 115 - HN LYS+ 81 23.46 +/- 0.53 0.000% * 0.0743% (0.20 0.02 0.02) = 0.000% HA ALA 124 - HN LYS+ 81 33.99 +/- 0.89 0.000% * 0.3136% (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 = 3.9, residual support = 33.4: O HA SER 82 - HN SER 82 2.76 +/- 0.02 99.962% * 93.7156% (0.25 3.90 33.36) = 99.999% kept HA GLU- 25 - HN SER 82 10.97 +/- 0.58 0.027% * 1.5452% (0.80 0.02 0.02) = 0.000% HA THR 26 - HN SER 82 13.24 +/- 0.60 0.009% * 0.7242% (0.38 0.02 0.02) = 0.000% HA ILE 19 - HN SER 82 17.85 +/- 0.59 0.001% * 1.8623% (0.97 0.02 0.02) = 0.000% HA CYS 53 - HN SER 82 19.49 +/- 0.35 0.001% * 1.8915% (0.98 0.02 0.02) = 0.000% HA GLU- 114 - HN SER 82 26.28 +/- 0.36 0.000% * 0.2612% (0.14 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 470 (4.78, 8.64, 114.33 ppm): 2 chemical-shift based assignments, quality = 0.202, support = 0.02, residual support = 0.02: HB THR 23 - HN SER 82 9.83 +/- 0.50 99.159% * 32.4951% (0.20 0.02 0.02) = 98.268% kept HA ASP- 105 - HN SER 82 21.95 +/- 0.54 0.841% * 67.5049% (0.41 0.02 0.02) = 1.732% kept Distance limit 4.14 A violated in 20 structures by 5.68 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 = 20.6: T HN VAL 83 - HN SER 82 2.76 +/- 0.05 99.998% * 99.9274% (1.00 10.00 5.62 20.56) = 100.000% kept HN CYS 50 - HN SER 82 17.08 +/- 0.35 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 = 4.29, residual support = 13.1: HN LYS+ 81 - HN SER 82 2.66 +/- 0.15 99.973% * 99.3013% (1.00 4.29 13.09) = 100.000% kept HE3 TRP 27 - HN SER 82 10.85 +/- 0.64 0.025% * 0.1032% (0.22 0.02 0.02) = 0.000% QD PHE 60 - HN SER 82 16.72 +/- 0.37 0.002% * 0.3712% (0.80 0.02 0.02) = 0.000% QD PHE 55 - HN SER 82 22.95 +/- 0.73 0.000% * 0.0812% (0.18 0.02 0.02) = 0.000% HN LYS+ 66 - HN SER 82 25.95 +/- 0.49 0.000% * 0.1431% (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 = 7.54, residual support = 41.7: T HN ALA 84 - HN VAL 83 2.64 +/- 0.05 99.997% * 99.6823% (0.75 10.00 7.54 41.68) = 100.000% kept HE21 GLN 32 - HN VAL 83 17.28 +/- 1.58 0.001% * 0.0840% (0.63 1.00 0.02 0.02) = 0.000% HN LYS+ 111 - HN VAL 83 20.70 +/- 0.52 0.000% * 0.0997% (0.75 1.00 0.02 0.02) = 0.000% HN ILE 56 - HN VAL 83 20.91 +/- 0.49 0.000% * 0.0730% (0.55 1.00 0.02 0.02) = 0.000% HN LEU 63 - HN VAL 83 21.11 +/- 0.63 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 = 20.6: T HN SER 82 - HN VAL 83 2.76 +/- 0.05 99.918% * 99.8569% (0.75 10.00 5.62 20.56) = 100.000% kept HN GLN 90 - HN VAL 83 9.22 +/- 0.72 0.079% * 0.0375% (0.28 1.00 0.02 0.02) = 0.000% HN ILE 103 - HN VAL 83 16.74 +/- 0.87 0.002% * 0.0222% (0.17 1.00 0.02 0.02) = 0.000% HN GLY 16 - HN VAL 83 23.29 +/- 0.72 0.000% * 0.0525% (0.40 1.00 0.02 0.02) = 0.000% HN SER 117 - HN VAL 83 25.90 +/- 0.60 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 2.71 +/- 0.07 99.971% * 99.8725% (0.99 10.00 3.77 20.75) = 100.000% kept HN THR 94 - HN ALA 84 10.86 +/- 0.28 0.025% * 0.0224% (0.22 1.00 0.02 0.02) = 0.000% HN GLN 32 - HN ALA 84 15.53 +/- 0.34 0.003% * 0.0874% (0.87 1.00 0.02 0.02) = 0.000% HN ALA 34 - HN ALA 84 17.60 +/- 0.41 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 = 7.54, residual support = 41.7: T HN VAL 83 - HN ALA 84 2.64 +/- 0.05 99.997% * 99.9274% (1.00 10.00 7.54 41.68) = 100.000% kept HN CYS 50 - HN ALA 84 15.05 +/- 0.33 0.003% * 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 3.20 +/- 0.11 99.951% * 95.6693% (0.80 2.24 4.99) = 100.000% kept HA ASN 28 - HN ALA 84 11.90 +/- 0.25 0.038% * 0.5181% (0.49 0.02 0.02) = 0.000% HA ARG+ 54 - HN ALA 84 20.23 +/- 0.37 0.002% * 1.0272% (0.97 0.02 0.02) = 0.000% HA1 GLY 101 - HN ALA 84 17.26 +/- 1.73 0.005% * 0.1864% (0.18 0.02 0.02) = 0.000% HA LEU 115 - HN ALA 84 19.96 +/- 0.48 0.002% * 0.4772% (0.45 0.02 0.02) = 0.000% HA ALA 34 - HN ALA 84 19.44 +/- 0.41 0.002% * 0.3285% (0.31 0.02 0.02) = 0.000% HA GLU- 36 - HN ALA 84 22.94 +/- 0.29 0.001% * 0.7311% (0.69 0.02 0.02) = 0.000% HA ALA 124 - HN ALA 84 30.54 +/- 0.75 0.000% * 1.0620% (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 = 0.423, support = 0.02, residual support = 0.02: HA GLU- 25 - HN VAL 83 10.06 +/- 0.41 66.921% * 13.1508% (0.34 0.02 0.02) = 57.417% kept HA THR 26 - HN VAL 83 12.00 +/- 0.43 23.304% * 21.2999% (0.55 0.02 0.02) = 32.384% kept HA ILE 19 - HN VAL 83 16.26 +/- 0.56 3.811% * 20.1488% (0.52 0.02 0.02) = 5.009% kept HA CYS 53 - HN VAL 83 18.50 +/- 0.44 1.754% * 27.0775% (0.70 0.02 0.02) = 3.098% kept HA1 GLY 101 - HN VAL 83 16.67 +/- 1.84 3.872% * 7.3142% (0.19 0.02 0.02) = 1.848% kept HA GLU- 114 - HN VAL 83 24.35 +/- 0.48 0.339% * 11.0089% (0.28 0.02 0.02) = 0.244% Distance limit 4.14 A violated in 20 structures by 5.27 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 = 5.19: T HN SER 85 - HN VAL 83 4.40 +/- 0.11 80.611% * 99.5391% (0.58 10.00 2.60 5.19) = 99.989% kept HN LEU 80 - HN VAL 83 5.61 +/- 0.21 19.256% * 0.0444% (0.26 1.00 0.02 0.13) = 0.011% HN GLN 32 - HN VAL 83 13.78 +/- 0.54 0.088% * 0.1300% (0.75 1.00 0.02 0.02) = 0.000% T HN CYS 53 - HN VAL 83 18.67 +/- 0.45 0.014% * 0.2281% (0.13 10.00 0.02 0.02) = 0.000% HN ALA 34 - HN VAL 83 16.35 +/- 0.61 0.032% * 0.0584% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.18 A, kept. Peak 480 (8.63, 7.58, 119.96 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 4.17, residual support = 6.76: HN SER 82 - HN ALA 84 3.86 +/- 0.03 95.591% * 99.2186% (0.87 4.17 6.76) = 99.982% kept HN GLN 90 - HN ALA 84 6.65 +/- 0.75 4.391% * 0.3772% (0.69 0.02 0.02) = 0.017% HN ILE 103 - HN ALA 84 16.54 +/- 0.74 0.016% * 0.2673% (0.49 0.02 0.02) = 0.000% HN GLY 16 - HN ALA 84 23.62 +/- 0.57 0.002% * 0.1369% (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 = 13.4: HN ASP- 86 - HN SER 85 2.55 +/- 0.11 99.995% * 97.4562% (0.80 3.33 13.41) = 100.000% kept HN GLN 30 - HN SER 85 15.87 +/- 0.38 0.002% * 0.6335% (0.87 0.02 0.02) = 0.000% HN GLU- 29 - HN SER 85 15.38 +/- 0.38 0.002% * 0.2741% (0.38 0.02 0.02) = 0.000% HN LYS+ 99 - HN SER 85 18.89 +/- 0.38 0.001% * 0.4724% (0.65 0.02 0.02) = 0.000% HE1 HIS 122 - HN SER 85 23.37 +/- 2.40 0.000% * 0.5303% (0.73 0.02 0.02) = 0.000% HN GLU- 14 - HN SER 85 28.98 +/- 1.10 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 2.71 +/- 0.07 99.896% * 97.8183% (0.90 3.77 20.75) = 100.000% kept HZ2 TRP 87 - HN SER 85 9.04 +/- 0.19 0.074% * 0.1013% (0.18 0.02 0.02) = 0.000% HD21 ASN 28 - HN SER 85 10.74 +/- 0.46 0.027% * 0.1786% (0.31 0.02 0.02) = 0.000% HN LYS+ 111 - HN SER 85 18.81 +/- 0.40 0.001% * 0.5189% (0.90 0.02 0.02) = 0.000% HN ILE 56 - HN SER 85 20.01 +/- 0.47 0.001% * 0.5671% (0.98 0.02 0.02) = 0.000% HN LEU 63 - HN SER 85 21.81 +/- 0.41 0.000% * 0.5341% (0.92 0.02 0.02) = 0.000% HE21 GLN 32 - HN SER 85 20.77 +/- 1.67 0.001% * 0.2816% (0.49 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 = 5.19: T HN VAL 83 - HN SER 85 4.40 +/- 0.11 99.957% * 99.9526% (0.87 10.00 2.60 5.19) = 100.000% kept HN CYS 50 - HN SER 85 16.11 +/- 0.57 0.043% * 0.0474% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.39 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 +/- 0.03 96.790% * 72.4156% (0.99 3.65 18.08) = 98.975% kept HA ASP- 86 - HN SER 85 5.02 +/- 0.09 2.902% * 24.9785% (0.45 2.79 13.41) = 1.024% kept HB THR 77 - HN SER 85 7.88 +/- 0.83 0.236% * 0.3964% (0.99 0.02 0.02) = 0.001% HA GLU- 79 - HN SER 85 9.71 +/- 0.44 0.057% * 0.2426% (0.61 0.02 0.02) = 0.000% HA ASP- 44 - HN SER 85 12.87 +/- 0.35 0.010% * 0.3999% (1.00 0.02 0.02) = 0.000% HA ILE 103 - HN SER 85 16.40 +/- 0.53 0.002% * 0.3783% (0.95 0.02 0.02) = 0.000% HA1 GLY 51 - HN SER 85 19.83 +/- 0.59 0.001% * 0.1644% (0.41 0.02 0.02) = 0.000% HA ALA 57 - HN SER 85 19.15 +/- 0.51 0.001% * 0.0700% (0.18 0.02 0.02) = 0.000% HA THR 39 - HN SER 85 24.16 +/- 0.36 0.000% * 0.2104% (0.53 0.02 0.02) = 0.000% HA GLU- 14 - HN SER 85 28.28 +/- 0.97 0.000% * 0.1501% (0.38 0.02 0.02) = 0.000% HA MET 11 - HN SER 85 34.56 +/- 2.44 0.000% * 0.3990% (1.00 0.02 0.02) = 0.000% HA ALA 12 - HN SER 85 33.02 +/- 1.31 0.000% * 0.1947% (0.49 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 485 (4.15, 8.05, 111.48 ppm): 9 chemical-shift based assignments, quality = 0.565, support = 0.02, residual support = 0.02: HA THR 26 - HN SER 85 16.25 +/- 0.36 11.889% * 23.1039% (0.98 0.02 0.02) = 31.324% kept HA ASN 28 - HN SER 85 13.54 +/- 0.42 35.727% * 5.2476% (0.22 0.02 0.02) = 21.379% kept HA CYS 53 - HN SER 85 17.53 +/- 0.50 7.745% * 14.2963% (0.61 0.02 0.02) = 12.627% kept HA GLU- 25 - HN SER 85 14.24 +/- 0.50 26.381% * 4.1279% (0.18 0.02 0.02) = 12.418% kept HA1 GLY 101 - HN SER 85 18.02 +/- 1.57 7.125% * 13.3446% (0.57 0.02 0.02) = 10.842% kept HA ILE 19 - HN SER 85 19.29 +/- 0.37 4.284% * 8.0401% (0.34 0.02 0.02) = 3.928% kept HA GLU- 114 - HN SER 85 22.72 +/- 0.40 1.611% * 17.1158% (0.73 0.02 0.02) = 3.145% kept HA ALA 34 - HN SER 85 21.17 +/- 0.42 2.444% * 8.8463% (0.38 0.02 0.02) = 2.466% kept HA LEU 115 - HN SER 85 20.72 +/- 0.40 2.794% * 5.8774% (0.25 0.02 0.02) = 1.873% kept Distance limit 3.71 A violated in 20 structures by 7.68 A, eliminated. Peak unassigned. Peak 486 (8.05, 8.31, 124.24 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 3.33, residual support = 13.4: T HN SER 85 - HN ASP- 86 2.55 +/- 0.11 99.988% * 99.7141% (0.99 10.00 3.33 13.41) = 100.000% kept HN THR 94 - HN ASP- 86 12.05 +/- 0.29 0.009% * 0.0224% (0.22 1.00 0.02 0.02) = 0.000% HN GLN 32 - HN ASP- 86 15.64 +/- 0.51 0.002% * 0.0873% (0.87 1.00 0.02 0.02) = 0.000% T HN ALA 34 - HN ASP- 86 17.78 +/- 0.49 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 2.68 +/- 0.08 99.704% * 98.7385% (0.95 3.69 22.31) = 99.999% kept HE3 TRP 87 - HN ASP- 86 7.07 +/- 0.16 0.296% * 0.1746% (0.31 0.02 22.31) = 0.001% HN GLN 17 - HN ASP- 86 23.91 +/- 0.55 0.000% * 0.5646% (1.00 0.02 0.02) = 0.000% HD21 ASN 69 - HN ASP- 86 25.64 +/- 1.36 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 = 0.845, support = 4.03, residual support = 40.1: O HA ASP- 86 - HN ASP- 86 2.74 +/- 0.03 80.359% * 85.9299% (0.87 4.05 40.95) = 96.899% kept O HA SER 85 - HN ASP- 86 3.52 +/- 0.01 17.913% * 12.3220% (0.15 3.27 13.41) = 3.097% kept HA TRP 87 - HN ASP- 86 5.24 +/- 0.06 1.675% * 0.1359% (0.28 0.02 22.31) = 0.003% HB THR 77 - HN ASP- 86 9.81 +/- 0.69 0.042% * 0.0754% (0.15 0.02 0.02) = 0.000% HA ASP- 44 - HN ASP- 86 12.46 +/- 0.28 0.009% * 0.0967% (0.20 0.02 0.02) = 0.000% HA LEU 104 - HN ASP- 86 18.05 +/- 0.65 0.001% * 0.4717% (0.97 0.02 0.02) = 0.000% HA GLU- 14 - HN ASP- 86 27.76 +/- 0.94 0.000% * 0.4512% (0.92 0.02 0.02) = 0.000% HA ALA 12 - HN ASP- 86 32.32 +/- 1.46 0.000% * 0.4083% (0.84 0.02 0.02) = 0.000% HA MET 11 - HN ASP- 86 33.69 +/- 2.59 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 2.68 +/- 0.08 99.990% * 98.4310% (1.00 3.69 22.31) = 100.000% kept HN GLN 30 - HN TRP 87 15.18 +/- 0.28 0.003% * 0.5336% (1.00 0.02 0.02) = 0.000% HN GLU- 29 - HN TRP 87 15.23 +/- 0.32 0.003% * 0.3883% (0.73 0.02 0.02) = 0.000% HN LYS+ 99 - HN TRP 87 15.03 +/- 0.31 0.003% * 0.1651% (0.31 0.02 0.02) = 0.000% HE1 HIS 122 - HN TRP 87 20.00 +/- 2.70 0.001% * 0.2007% (0.38 0.02 0.02) = 0.000% HN GLU- 14 - HN TRP 87 27.85 +/- 1.16 0.000% * 0.2813% (0.53 0.02 0.02) = 0.000% Distance limit 3.32 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 = 0.854, support = 3.99, residual support = 62.8: O HA TRP 87 - HN TRP 87 2.94 +/- 0.00 77.407% * 79.9346% (0.90 4.03 65.68) = 93.399% kept O HA ASP- 86 - HN TRP 87 3.61 +/- 0.01 22.589% * 19.3601% (0.25 3.51 22.31) = 6.601% kept HA LEU 104 - HN TRP 87 15.82 +/- 0.57 0.003% * 0.3040% (0.69 0.02 0.02) = 0.000% HA PHE 59 - HN TRP 87 19.84 +/- 0.36 0.001% * 0.1661% (0.38 0.02 0.02) = 0.000% HA GLU- 14 - HN TRP 87 27.26 +/- 0.86 0.000% * 0.1366% (0.31 0.02 0.02) = 0.000% HA ALA 12 - HN TRP 87 32.02 +/- 1.50 0.000% * 0.0985% (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 = 0.293, support = 1.88, residual support = 65.7: O HD1 TRP 87 - HE1 TRP 87 2.64 +/- 0.00 98.699% * 26.0477% (0.28 1.88 65.68) = 96.729% kept HE3 TRP 87 - HE1 TRP 87 5.48 +/- 0.00 1.227% * 70.8012% (0.73 1.96 65.68) = 3.269% kept HN TRP 27 - HE1 TRP 87 9.32 +/- 0.38 0.052% * 0.8938% (0.90 0.02 6.25) = 0.002% HN ALA 91 - HE1 TRP 87 11.05 +/- 0.42 0.019% * 0.9878% (0.99 0.02 0.02) = 0.001% HN ALA 61 - HE1 TRP 87 16.87 +/- 0.55 0.001% * 0.9618% (0.97 0.02 0.02) = 0.000% HN THR 39 - HE1 TRP 87 16.65 +/- 0.34 0.002% * 0.3076% (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 = 6.25: HZ2 TRP 27 - HE1 TRP 87 3.54 +/- 0.37 99.984% * 99.7535% (0.80 2.00 6.25) = 100.000% kept HZ PHE 72 - HE1 TRP 87 15.76 +/- 0.86 0.016% * 0.2465% (0.20 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.01 A, kept. Peak 493 (4.31, 7.82, 121.71 ppm): 9 chemical-shift based assignments, quality = 0.314, support = 2.77, residual support = 4.44: O HA TRP 87 - HN ALA 88 3.21 +/- 0.06 29.626% * 75.0465% (0.28 2.97 4.78) = 92.820% kept HA ASP- 86 - HN ALA 88 3.97 +/- 0.09 8.273% * 18.6828% (0.87 0.24 0.02) = 6.453% kept HA SER 85 - HN ALA 88 2.83 +/- 0.09 62.051% * 0.2802% (0.15 0.02 0.02) = 0.726% HB THR 77 - HN ALA 88 9.87 +/- 0.57 0.037% * 0.2802% (0.15 0.02 0.02) = 0.000% HA ASP- 44 - HN ALA 88 11.99 +/- 0.23 0.011% * 0.3594% (0.20 0.02 0.02) = 0.000% HA LEU 104 - HN ALA 88 16.74 +/- 0.58 0.002% * 1.7528% (0.97 0.02 0.02) = 0.000% HA GLU- 14 - HN ALA 88 29.31 +/- 0.91 0.000% * 1.6766% (0.92 0.02 0.02) = 0.000% HA ALA 12 - HN ALA 88 34.14 +/- 1.48 0.000% * 1.5171% (0.84 0.02 0.02) = 0.000% HA MET 11 - HN ALA 88 35.60 +/- 2.57 0.000% * 0.4044% (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 = 0.823, residual support = 14.3: HA TRP 87 - HN ILE 89 4.50 +/- 0.14 84.637% * 66.5746% (0.61 0.85 15.41) = 92.977% kept HA ASP- 86 - HN ILE 89 6.01 +/- 0.18 15.316% * 27.7851% (0.53 0.41 0.02) = 7.022% kept HA LEU 104 - HN ILE 89 17.00 +/- 0.51 0.030% * 2.4324% (0.95 0.02 0.02) = 0.001% HA PHE 59 - HN ILE 89 18.93 +/- 0.27 0.016% * 0.3967% (0.15 0.02 0.02) = 0.000% HA GLU- 14 - HN ILE 89 27.95 +/- 0.92 0.002% * 1.5596% (0.61 0.02 0.02) = 0.000% HA ALA 12 - HN ILE 89 33.05 +/- 1.34 0.001% * 1.2516% (0.49 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.23 A, kept. Peak 495 (7.72, 8.62, 127.39 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 6.75, residual support = 32.3: HN ALA 91 - HN GLN 90 2.64 +/- 0.41 99.955% * 99.1370% (0.92 6.75 32.26) = 100.000% kept HE3 TRP 87 - HN GLN 90 10.39 +/- 0.15 0.038% * 0.3071% (0.97 0.02 0.02) = 0.000% HN ALA 61 - HN GLN 90 15.86 +/- 0.60 0.003% * 0.3071% (0.97 0.02 0.02) = 0.000% HN TRP 27 - HN GLN 90 15.62 +/- 0.95 0.004% * 0.1930% (0.61 0.02 0.02) = 0.000% HN GLN 17 - HN GLN 90 22.55 +/- 0.94 0.000% * 0.0557% (0.18 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.02 A, kept. Peak 496 (4.48, 8.62, 127.39 ppm): 6 chemical-shift based assignments, quality = 0.363, support = 5.41, residual support = 87.5: O HA GLN 90 - HN GLN 90 2.39 +/- 0.23 97.456% * 37.4057% (0.34 5.49 89.82) = 95.902% kept HA ALA 91 - HN GLN 90 4.77 +/- 0.42 2.525% * 61.6917% (0.87 3.56 32.26) = 4.098% kept HA VAL 107 - HN GLN 90 12.63 +/- 0.53 0.006% * 0.3858% (0.97 0.02 0.02) = 0.000% HA ALA 110 - HN GLN 90 11.75 +/- 0.54 0.010% * 0.1792% (0.45 0.02 0.02) = 0.000% HA TRP 27 - HN GLN 90 14.77 +/- 0.98 0.002% * 0.2586% (0.65 0.02 0.02) = 0.000% HA PHE 55 - HN GLN 90 16.98 +/- 0.67 0.001% * 0.0791% (0.20 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 497 (6.79, 7.39, 112.01 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 1.0, residual support = 89.8: O T HE22 GLN 90 - HE21 GLN 90 1.73 +/- 0.00 100.000% * 98.1366% (0.92 10.00 1.00 89.82) = 100.000% kept T HE22 GLN 32 - HE21 GLN 90 26.62 +/- 1.43 0.000% * 1.7760% (0.83 10.00 0.02 0.02) = 0.000% HE22 GLN 17 - HE21 GLN 90 27.46 +/- 2.17 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 = 89.8: O HE21 GLN 90 - HE22 GLN 90 1.73 +/- 0.00 99.955% * 94.3291% (0.76 1.00 89.82) = 100.000% kept HD21 ASN 35 - HE22 GLN 32 7.66 +/- 1.53 0.043% * 0.6127% (0.25 0.02 6.90) = 0.000% HD1 TRP 49 - HE22 GLN 90 13.19 +/- 2.17 0.001% * 0.3809% (0.15 0.02 0.02) = 0.000% HD2 HIS 22 - HE22 GLN 90 16.01 +/- 2.73 0.000% * 0.6156% (0.25 0.02 0.02) = 0.000% HD21 ASN 35 - HE22 GLN 90 23.91 +/- 1.46 0.000% * 1.5970% (0.65 0.02 0.02) = 0.000% HN ALA 57 - HE22 GLN 90 20.44 +/- 0.85 0.000% * 0.5496% (0.22 0.02 0.02) = 0.000% HD2 HIS 22 - HE22 GLN 32 19.07 +/- 0.82 0.000% * 0.2362% (0.10 0.02 0.02) = 0.000% HE21 GLN 90 - HE22 GLN 32 26.62 +/- 1.43 0.000% * 0.7238% (0.29 0.02 0.02) = 0.000% HE21 GLN 116 - HE22 GLN 90 27.25 +/- 1.71 0.000% * 0.4323% (0.18 0.02 0.02) = 0.000% HN ALA 57 - HE22 GLN 32 31.56 +/- 0.80 0.000% * 0.2109% (0.09 0.02 0.02) = 0.000% HD1 TRP 49 - HE22 GLN 32 32.29 +/- 1.61 0.000% * 0.1461% (0.06 0.02 0.02) = 0.000% HE21 GLN 116 - HE22 GLN 32 34.32 +/- 1.42 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 = 32.3: T HN GLN 90 - HN ALA 91 2.64 +/- 0.41 99.755% * 99.6698% (0.95 10.00 6.75 32.26) = 100.000% kept HN GLY 109 - HN ALA 91 8.02 +/- 0.73 0.168% * 0.0554% (0.53 1.00 0.02 0.02) = 0.000% HN SER 82 - HN ALA 91 11.61 +/- 0.70 0.023% * 0.0235% (0.22 1.00 0.02 0.02) = 0.000% T HN GLN 90 - HN TRP 27 15.62 +/- 0.95 0.004% * 0.1232% (0.12 10.00 0.02 0.02) = 0.000% HN SER 82 - HN TRP 27 9.88 +/- 0.60 0.048% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% HN ILE 103 - HN ALA 91 18.79 +/- 0.73 0.001% * 0.1054% (1.00 1.00 0.02 0.02) = 0.000% HN ILE 103 - HN TRP 27 17.98 +/- 0.76 0.001% * 0.0130% (0.12 1.00 0.02 0.02) = 0.000% HN GLY 109 - HN TRP 27 21.83 +/- 0.39 0.000% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.05 A, kept. Peak 500 (5.58, 7.72, 122.85 ppm): 2 chemical-shift based assignments, quality = 0.181, support = 0.02, residual support = 11.4: HA LEU 73 - HN TRP 27 9.44 +/- 0.46 97.382% * 10.9973% (0.08 0.02 13.89) = 82.130% kept HA LEU 73 - HN ALA 91 17.34 +/- 0.68 2.618% * 89.0027% (0.65 0.02 0.02) = 17.870% kept Distance limit 4.25 A violated in 20 structures by 5.14 A, eliminated. Peak unassigned. Peak 501 (4.49, 7.72, 122.85 ppm): 10 chemical-shift based assignments, quality = 0.792, support = 3.01, residual support = 32.0: O HA ALA 91 - HN ALA 91 2.93 +/- 0.02 43.010% * 79.8684% (1.00 2.46 12.34) = 76.658% kept O HA TRP 27 - HN TRP 27 2.80 +/- 0.02 56.959% * 18.3633% (0.12 4.82 96.41) = 23.342% kept HA VAL 107 - HN ALA 91 12.64 +/- 0.66 0.007% * 0.6168% (0.95 0.02 0.02) = 0.000% HA PRO 52 - HN ALA 91 12.52 +/- 0.71 0.008% * 0.2224% (0.34 0.02 0.02) = 0.000% HA ALA 110 - HN ALA 91 11.40 +/- 0.68 0.014% * 0.1142% (0.18 0.02 0.02) = 0.000% HA TRP 27 - HN ALA 91 17.28 +/- 0.64 0.001% * 0.6168% (0.95 0.02 0.02) = 0.000% HA ALA 91 - HN TRP 27 19.81 +/- 0.56 0.000% * 0.0804% (0.12 0.02 0.02) = 0.000% HA VAL 107 - HN TRP 27 22.23 +/- 0.28 0.000% * 0.0762% (0.12 0.02 0.02) = 0.000% HA PRO 52 - HN TRP 27 25.63 +/- 0.46 0.000% * 0.0275% (0.04 0.02 0.02) = 0.000% HA ALA 110 - HN TRP 27 23.31 +/- 0.38 0.000% * 0.0141% (0.02 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 503 (4.88, 8.46, 118.59 ppm): 4 chemical-shift based assignments, quality = 0.249, support = 4.21, residual support = 61.9: O HA MET 92 - HN MET 92 2.20 +/- 0.09 99.988% * 96.2390% (0.25 4.21 61.91) = 100.000% kept HA PHE 45 - HN MET 92 10.03 +/- 0.43 0.012% * 0.4574% (0.25 0.02 0.02) = 0.000% HA VAL 41 - HN MET 92 21.68 +/- 0.34 0.000% * 1.4690% (0.80 0.02 0.02) = 0.000% HA HIS 122 - HN MET 92 24.48 +/- 0.44 0.000% * 1.8345% (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 = 2.89, residual support = 8.95: O HA ALA 91 - HN MET 92 2.25 +/- 0.08 99.942% * 97.8879% (0.80 2.89 8.95) = 100.000% kept HA PRO 52 - HN MET 92 8.71 +/- 0.86 0.051% * 0.5811% (0.69 0.02 0.02) = 0.000% HA VAL 107 - HN MET 92 12.99 +/- 0.17 0.003% * 0.5472% (0.65 0.02 0.02) = 0.000% HA LYS+ 111 - HN MET 92 12.54 +/- 0.44 0.004% * 0.1674% (0.20 0.02 0.02) = 0.000% HA TRP 27 - HN MET 92 19.83 +/- 0.36 0.000% * 0.8164% (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 = 27.1: T HN PHE 45 - HN THR 94 3.34 +/- 0.31 95.402% * 99.8946% (0.95 10.00 3.30 27.13) = 99.995% kept HN ALA 110 - HN THR 94 5.68 +/- 0.26 4.598% * 0.1054% (1.00 1.00 0.02 0.02) = 0.005% 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 8.75 +/- 0.24 100.000% *100.0000% (0.14 0.02 0.02) = 100.000% kept Distance limit 4.18 A violated in 20 structures by 4.57 A, eliminated. Peak unassigned. Peak 507 (5.04, 8.03, 115.19 ppm): 2 chemical-shift based assignments, quality = 0.223, support = 4.09, residual support = 15.5: O HA PRO 93 - HN THR 94 2.18 +/- 0.05 99.968% * 99.5672% (0.22 4.09 15.51) = 100.000% kept HA ASP- 76 - HN THR 94 8.49 +/- 0.51 0.032% * 0.4328% (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 = 0.971, support = 0.02, residual support = 0.02: HA MET 92 - HN THR 94 6.12 +/- 0.19 89.232% * 54.6147% (1.00 0.02 0.02) = 93.223% kept HA LYS+ 74 - HN THR 94 8.79 +/- 0.27 10.614% * 33.1992% (0.61 0.02 0.02) = 6.741% kept HA HIS 122 - HN THR 94 17.82 +/- 0.56 0.154% * 12.1862% (0.22 0.02 0.02) = 0.036% Distance limit 3.62 A violated in 20 structures by 2.39 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 = 45.5: HN VAL 107 - HN PHE 95 3.04 +/- 0.16 99.990% * 99.0525% (0.97 2.00 45.46) = 100.000% kept HN GLY 51 - HN PHE 95 14.16 +/- 0.30 0.010% * 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 3.65 +/- 0.22 99.635% * 99.3384% (0.87 3.87 73.54) = 99.999% kept HN ALA 47 - HN PHE 95 10.91 +/- 0.32 0.151% * 0.5139% (0.87 0.02 0.02) = 0.001% QE PHE 72 - HN PHE 95 10.46 +/- 0.83 0.214% * 0.1477% (0.25 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.06 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 2.21 +/- 0.04 99.973% * 99.0684% (0.65 3.16 14.16) = 100.000% kept HA LYS+ 74 - HN PHE 95 10.27 +/- 0.25 0.010% * 0.7400% (0.76 0.02 0.02) = 0.000% HA MET 92 - HN PHE 95 9.40 +/- 0.15 0.017% * 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 2.20 +/- 0.01 100.000% *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 = 115.6: O HA MET 96 - HN MET 96 2.92 +/- 0.00 99.796% * 99.9026% (0.94 4.09 115.55) = 100.000% kept HA PHE 72 - HN MET 96 8.20 +/- 0.18 0.204% * 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 = 4.2, residual support = 56.6: T HN ASP- 105 - HN PHE 97 3.56 +/- 0.28 99.933% * 99.9802% (1.00 10.00 4.20 56.62) = 100.000% kept HN ALA 88 - HN PHE 97 12.24 +/- 0.24 0.067% * 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 3.54 +/- 0.32 98.317% * 98.9937% (0.80 4.10 62.64) = 99.991% kept HZ3 TRP 87 - HN PHE 97 7.24 +/- 0.48 1.681% * 0.5233% (0.87 0.02 0.02) = 0.009% HE3 TRP 49 - HN PHE 97 22.83 +/- 0.61 0.002% * 0.4830% (0.80 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.21 A, kept. Peak 517 (5.62, 8.40, 123.79 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 3.03, residual support = 10.7: HA LYS+ 106 - HN PHE 97 3.35 +/- 0.19 100.000% *100.0000% (0.98 3.03 10.68) = 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 = 46.1: O HA MET 96 - HN PHE 97 2.23 +/- 0.03 99.985% * 99.9343% (0.99 6.07 46.08) = 100.000% kept HA PHE 72 - HN PHE 97 9.70 +/- 0.22 0.015% * 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 = 5.3, residual support = 24.0: T HN VAL 41 - HN LEU 98 3.34 +/- 0.30 100.000% *100.0000% (0.69 10.00 5.30 23.96) = 100.000% kept Distance limit 3.80 A violated in 0 structures by 0.01 A, kept. Peak 520 (5.50, 9.69, 125.68 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 5.21, residual support = 81.1: O HA LEU 98 - HN LEU 98 2.94 +/- 0.00 100.000% *100.0000% (0.80 5.21 81.11) = 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 = 3.46, residual support = 11.0: O HA PHE 97 - HN LEU 98 2.20 +/- 0.00 100.000% *100.0000% (0.98 3.46 11.00) = 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 = 0.456, support = 1.02, residual support = 1.64: HA VAL 42 - HN LEU 98 2.96 +/- 0.20 95.823% * 25.9767% (0.45 0.91 0.81) = 89.879% kept HA LEU 40 - HN LEU 98 5.19 +/- 0.35 4.149% * 67.5521% (0.53 2.01 8.98) = 10.119% kept HA SER 37 - HN LEU 98 14.06 +/- 0.37 0.009% * 1.2341% (0.97 0.02 0.02) = 0.000% HA GLN 17 - HN LEU 98 14.85 +/- 0.40 0.006% * 1.2341% (0.97 0.02 0.02) = 0.000% HA THR 46 - HN LEU 98 15.81 +/- 0.21 0.004% * 1.2675% (0.99 0.02 0.02) = 0.000% HA GLU- 15 - HN LEU 98 15.86 +/- 0.71 0.005% * 0.9286% (0.73 0.02 0.02) = 0.000% HA PRO 58 - HN LEU 98 17.01 +/- 0.28 0.003% * 0.8784% (0.69 0.02 0.02) = 0.000% HA SER 13 - HN LEU 98 21.90 +/- 1.61 0.001% * 0.9286% (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 = 0.673, residual support = 1.34: HN LYS+ 102 - HN LYS+ 99 2.62 +/- 0.59 98.539% * 94.2572% (0.95 0.67 1.34) = 99.991% kept HN ASP- 105 - HN LYS+ 99 6.28 +/- 0.21 1.137% * 0.5184% (0.18 0.02 0.02) = 0.006% HN THR 39 - HN LYS+ 99 9.12 +/- 0.34 0.132% * 1.1109% (0.38 0.02 0.02) = 0.002% HN GLU- 36 - HN LYS+ 99 11.90 +/- 0.42 0.027% * 2.3701% (0.80 0.02 0.02) = 0.001% HN GLU- 36 - HN GLN 30 9.11 +/- 0.15 0.116% * 0.1557% (0.05 0.02 0.02) = 0.000% HD1 TRP 87 - HN LYS+ 99 13.93 +/- 0.33 0.009% * 1.2168% (0.41 0.02 0.02) = 0.000% HN THR 39 - HN GLN 30 11.97 +/- 0.26 0.021% * 0.0730% (0.02 0.02 0.02) = 0.000% HD1 TRP 87 - HN GLN 30 13.30 +/- 0.29 0.013% * 0.0799% (0.03 0.02 0.02) = 0.000% HN LYS+ 102 - HN GLN 30 15.12 +/- 1.06 0.004% * 0.1840% (0.06 0.02 0.02) = 0.000% HN ASP- 105 - HN GLN 30 18.53 +/- 0.35 0.002% * 0.0341% (0.01 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.07 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 2.25 +/- 0.03 99.999% * 99.9668% (0.99 3.96 15.70) = 100.000% kept HA LEU 98 - HN GLN 30 14.52 +/- 0.36 0.001% * 0.0332% (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 = 5.12, residual support = 174.7: O HA LYS+ 99 - HN LYS+ 99 2.93 +/- 0.01 99.754% * 98.1895% (0.80 5.12 174.75) = 99.999% kept HA ASN 35 - HN LYS+ 99 8.62 +/- 0.48 0.165% * 0.3097% (0.65 0.02 0.02) = 0.001% HA LEU 123 - HN LYS+ 99 15.22 +/- 0.78 0.005% * 0.2331% (0.49 0.02 0.02) = 0.000% HA ASN 35 - HN GLN 30 10.40 +/- 0.15 0.050% * 0.0203% (0.04 0.02 0.02) = 0.000% HA TRP 87 - HN LYS+ 99 13.54 +/- 0.29 0.010% * 0.0739% (0.15 0.02 0.02) = 0.000% HA PHE 59 - HN LYS+ 99 17.45 +/- 0.28 0.002% * 0.2904% (0.61 0.02 0.02) = 0.000% HA ASP- 113 - HN LYS+ 99 21.33 +/- 0.21 0.001% * 0.4777% (1.00 0.02 0.02) = 0.000% HA ILE 56 - HN LYS+ 99 20.07 +/- 0.84 0.001% * 0.2904% (0.61 0.02 0.02) = 0.000% HA LYS+ 99 - HN GLN 30 14.30 +/- 0.41 0.008% * 0.0252% (0.05 0.02 0.02) = 0.000% HA TRP 87 - HN GLN 30 16.53 +/- 0.33 0.003% * 0.0049% (0.01 0.02 0.02) = 0.000% HA PHE 59 - HN GLN 30 22.04 +/- 0.44 0.001% * 0.0191% (0.04 0.02 0.02) = 0.000% HA ILE 56 - HN GLN 30 23.64 +/- 0.76 0.000% * 0.0191% (0.04 0.02 0.02) = 0.000% HA LEU 123 - HN GLN 30 24.36 +/- 1.08 0.000% * 0.0153% (0.03 0.02 0.02) = 0.000% HA ASP- 113 - HN GLN 30 30.17 +/- 0.33 0.000% * 0.0314% (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 2.84 +/- 0.34 92.004% * 99.9864% (1.00 10.00 3.61 14.95) = 99.999% kept HN LEU 40 - HN GLU- 100 4.51 +/- 0.51 7.996% * 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 2.19 +/- 0.03 78.048% * 98.8249% (0.99 6.83 40.41) = 99.983% kept HA LEU 40 - HN GLU- 100 2.85 +/- 0.49 21.629% * 0.0578% (0.20 0.02 0.02) = 0.016% HA ASN 35 - HN GLU- 100 5.69 +/- 0.58 0.322% * 0.2696% (0.92 0.02 0.02) = 0.001% HA LEU 123 - HN GLU- 100 15.48 +/- 1.05 0.001% * 0.2338% (0.80 0.02 0.02) = 0.000% HA ILE 56 - HN GLU- 100 22.15 +/- 0.88 0.000% * 0.2619% (0.90 0.02 0.02) = 0.000% HA PHE 59 - HN GLU- 100 18.89 +/- 0.35 0.000% * 0.0901% (0.31 0.02 0.02) = 0.000% HA ASP- 113 - HN GLU- 100 24.17 +/- 0.28 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 2.26 +/- 0.54 99.726% * 98.8236% (0.95 3.13 12.52) = 99.999% kept HN THR 39 - HN GLY 101 7.17 +/- 0.49 0.166% * 0.2505% (0.38 0.02 0.02) = 0.000% HN GLU- 36 - HN GLY 101 9.15 +/- 0.69 0.061% * 0.5345% (0.80 0.02 0.02) = 0.000% HN ASP- 105 - HN GLY 101 9.40 +/- 0.21 0.044% * 0.1169% (0.18 0.02 0.02) = 0.000% HD1 TRP 87 - HN GLY 101 14.71 +/- 0.91 0.003% * 0.2744% (0.41 0.02 0.02) = 0.000% Distance limit 3.99 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 = 0.673, residual support = 1.34: HN LYS+ 99 - HN LYS+ 102 2.62 +/- 0.59 99.913% * 93.2653% (0.98 0.67 1.34) = 99.999% kept HE1 HIS 122 - HN LYS+ 102 13.92 +/- 3.84 0.029% * 2.6737% (0.95 0.02 0.02) = 0.001% HN ASN 35 - HN LYS+ 102 9.75 +/- 0.96 0.051% * 0.4361% (0.15 0.02 0.02) = 0.000% HN GLN 30 - HN LYS+ 102 15.12 +/- 1.06 0.004% * 0.7048% (0.25 0.02 0.02) = 0.000% HN ASP- 86 - HN LYS+ 102 16.97 +/- 0.76 0.002% * 0.5593% (0.20 0.02 0.02) = 0.000% HN GLU- 14 - HN LYS+ 102 23.51 +/- 1.68 0.000% * 2.3608% (0.84 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.05 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 2.26 +/- 0.54 99.959% * 99.9864% (1.00 10.00 3.13 12.52) = 100.000% kept HN LEU 40 - HN LYS+ 102 8.65 +/- 0.92 0.041% * 0.0136% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.02 A, kept. Peak 532 (10.10, 8.85, 104.25 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 3.61, residual support = 14.9: T HN GLU- 100 - HN GLY 101 2.84 +/- 0.34 100.000% *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 3.57 +/- 0.40 80.364% * 94.6250% (0.99 1.43 1.43) = 99.854% kept HA ASN 35 - HN GLY 101 5.77 +/- 0.71 6.118% * 1.2330% (0.92 0.02 0.02) = 0.099% HA LEU 40 - HN GLY 101 4.93 +/- 0.74 13.506% * 0.2643% (0.20 0.02 0.02) = 0.047% HA LEU 123 - HN GLY 101 17.33 +/- 0.91 0.008% * 1.0696% (0.80 0.02 0.02) = 0.000% HA ILE 56 - HN GLY 101 22.44 +/- 1.02 0.001% * 1.1979% (0.90 0.02 0.02) = 0.000% HA PHE 59 - HN GLY 101 19.73 +/- 0.60 0.003% * 0.4123% (0.31 0.02 0.02) = 0.000% HA ASP- 113 - HN GLY 101 24.36 +/- 0.38 0.001% * 1.1979% (0.90 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.01 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 2.46 +/- 0.17 99.890% * 96.7496% (1.00 2.86 15.44) = 99.999% kept HA ALA 34 - HN GLY 101 7.89 +/- 0.80 0.100% * 0.6546% (0.97 0.02 0.02) = 0.001% HA ASN 28 - HN GLY 101 12.06 +/- 1.17 0.008% * 0.5666% (0.84 0.02 0.02) = 0.000% HA THR 26 - HN GLY 101 17.25 +/- 1.10 0.001% * 0.4388% (0.65 0.02 0.02) = 0.000% HA LEU 115 - HN GLY 101 18.52 +/- 0.55 0.001% * 0.5884% (0.87 0.02 0.02) = 0.000% HA GLU- 114 - HN GLY 101 20.24 +/- 0.36 0.000% * 0.6417% (0.95 0.02 0.02) = 0.000% HA ALA 124 - HN GLY 101 18.18 +/- 1.11 0.001% * 0.1510% (0.22 0.02 0.02) = 0.000% HA ARG+ 54 - HN GLY 101 27.35 +/- 0.95 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 = 6.65, residual support = 39.4: HN LEU 104 - HN ILE 103 4.56 +/- 0.08 99.945% * 99.3980% (0.49 6.65 39.41) = 100.000% kept HN PHE 72 - HN ILE 103 15.97 +/- 0.29 0.055% * 0.6020% (0.98 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.27 A, kept. Peak 536 (4.60, 8.62, 122.05 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 5.98, residual support = 22.6: O HA LYS+ 102 - HN ILE 103 2.24 +/- 0.09 99.999% * 99.2659% (0.97 5.98 22.61) = 100.000% kept HA CYS 21 - HN ILE 103 19.80 +/- 0.73 0.000% * 0.2365% (0.69 0.02 0.02) = 0.000% HA1 GLY 109 - HN ILE 103 19.34 +/- 0.42 0.000% * 0.1174% (0.34 0.02 0.02) = 0.000% HA ALA 20 - HN ILE 103 19.57 +/- 0.64 0.000% * 0.1063% (0.31 0.02 0.02) = 0.000% HA CYS 50 - HN ILE 103 24.48 +/- 0.55 0.000% * 0.1063% (0.31 0.02 0.02) = 0.000% HA TRP 49 - HN ILE 103 28.99 +/- 0.54 0.000% * 0.1676% (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 = 7.11, residual support = 139.2: O HA ILE 103 - HN ILE 103 2.81 +/- 0.06 99.967% * 98.0337% (0.98 7.11 139.17) = 100.000% kept HA THR 39 - HN ILE 103 12.78 +/- 0.49 0.012% * 0.2349% (0.84 0.02 0.02) = 0.000% HA ASP- 44 - HN ILE 103 13.90 +/- 0.42 0.007% * 0.2439% (0.87 0.02 0.02) = 0.000% HA SER 85 - HN ILE 103 16.36 +/- 0.58 0.003% * 0.2596% (0.92 0.02 0.02) = 0.000% HA ASP- 86 - HN ILE 103 13.07 +/- 0.73 0.010% * 0.0556% (0.20 0.02 0.02) = 0.000% HB THR 77 - HN ILE 103 20.92 +/- 0.67 0.001% * 0.2596% (0.92 0.02 0.02) = 0.000% HA GLU- 79 - HN ILE 103 23.34 +/- 0.79 0.000% * 0.2522% (0.90 0.02 0.02) = 0.000% HA ALA 57 - HN ILE 103 21.60 +/- 0.47 0.000% * 0.1156% (0.41 0.02 0.02) = 0.000% HA1 GLY 51 - HN ILE 103 27.85 +/- 0.43 0.000% * 0.2042% (0.73 0.02 0.02) = 0.000% HA MET 11 - HN ILE 103 30.52 +/- 3.57 0.000% * 0.2349% (0.84 0.02 0.02) = 0.000% HA GLU- 14 - HN ILE 103 26.21 +/- 0.91 0.000% * 0.0434% (0.15 0.02 0.02) = 0.000% HA ALA 12 - HN ILE 103 29.88 +/- 2.65 0.000% * 0.0626% (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 = 7.29, residual support = 41.9: T HN ASP- 105 - HN LEU 104 2.45 +/- 0.17 99.998% * 99.9802% (1.00 10.00 7.29 41.93) = 100.000% kept HN ALA 88 - HN LEU 104 14.78 +/- 0.54 0.002% * 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 = 2.08, residual support = 4.54: HA LEU 98 - HN LEU 104 2.88 +/- 0.29 100.000% *100.0000% (0.80 2.08 4.54) = 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 = 6.71, residual support = 39.4: O HA ILE 103 - HN LEU 104 2.23 +/- 0.06 99.988% * 97.8392% (0.95 6.71 39.41) = 100.000% kept HA ASP- 44 - HN LEU 104 11.54 +/- 0.24 0.005% * 0.3083% (1.00 0.02 0.02) = 0.000% HA THR 39 - HN LEU 104 11.75 +/- 0.56 0.005% * 0.1622% (0.53 0.02 0.02) = 0.000% HA ASP- 86 - HN LEU 104 15.16 +/- 0.64 0.001% * 0.1382% (0.45 0.02 0.02) = 0.000% HA SER 85 - HN LEU 104 17.47 +/- 0.51 0.000% * 0.3055% (0.99 0.02 0.02) = 0.000% HB THR 77 - HN LEU 104 20.33 +/- 0.49 0.000% * 0.3055% (0.99 0.02 0.02) = 0.000% HA ALA 57 - HN LEU 104 18.33 +/- 0.31 0.000% * 0.0540% (0.18 0.02 0.02) = 0.000% HA GLU- 79 - HN LEU 104 23.48 +/- 0.50 0.000% * 0.1870% (0.61 0.02 0.02) = 0.000% HA MET 11 - HN LEU 104 29.51 +/- 3.34 0.000% * 0.3076% (1.00 0.02 0.02) = 0.000% HA GLU- 14 - HN LEU 104 24.38 +/- 0.88 0.000% * 0.1157% (0.38 0.02 0.02) = 0.000% HA1 GLY 51 - HN LEU 104 25.38 +/- 0.34 0.000% * 0.1267% (0.41 0.02 0.02) = 0.000% HA ALA 12 - HN LEU 104 28.53 +/- 2.42 0.000% * 0.1501% (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 = 4.2, residual support = 56.6: T HN PHE 97 - HN ASP- 105 3.56 +/- 0.28 99.910% * 99.7623% (0.73 10.00 4.20 56.62) = 100.000% kept HN LEU 115 - HN ASP- 105 12.09 +/- 0.35 0.074% * 0.0998% (0.73 1.00 0.02 0.02) = 0.000% HN ASN 35 - HN ASP- 105 15.67 +/- 0.38 0.015% * 0.0382% (0.28 1.00 0.02 0.02) = 0.000% HN ALA 12 - HN ASP- 105 28.87 +/- 2.58 0.001% * 0.0998% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.03 A, kept. Peak 542 (9.39, 7.80, 116.22 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 7.29, residual support = 41.9: T HN LEU 104 - HN ASP- 105 2.45 +/- 0.17 99.997% * 99.9822% (0.87 10.00 7.29 41.93) = 100.000% kept HN PHE 72 - HN ASP- 105 14.21 +/- 0.29 0.003% * 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 = 5.18, residual support = 135.6: O HA LYS+ 106 - HN LYS+ 106 2.90 +/- 0.01 100.000% *100.0000% (0.95 5.18 135.58) = 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 = 19.3: O HA ASP- 105 - HN LYS+ 106 2.53 +/- 0.02 99.999% * 98.2534% (0.92 3.48 19.29) = 100.000% kept HA LEU 80 - HN LYS+ 106 21.33 +/- 0.64 0.000% * 0.5779% (0.95 0.02 0.02) = 0.000% HB THR 23 - HN LYS+ 106 25.02 +/- 0.46 0.000% * 0.6096% (1.00 0.02 0.02) = 0.000% HA THR 23 - HN LYS+ 106 23.66 +/- 0.45 0.000% * 0.3705% (0.61 0.02 0.02) = 0.000% HA ASP- 78 - HN LYS+ 106 22.52 +/- 0.35 0.000% * 0.1886% (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 = 4.41, residual support = 41.4: O HA ASP- 105 - HN ASP- 105 2.89 +/- 0.02 99.998% * 98.6160% (0.92 4.41 41.40) = 100.000% kept HA LEU 80 - HN ASP- 105 21.18 +/- 0.65 0.001% * 0.4579% (0.95 0.02 0.02) = 0.000% HB THR 23 - HN ASP- 105 23.72 +/- 0.51 0.000% * 0.4830% (1.00 0.02 0.02) = 0.000% HA THR 23 - HN ASP- 105 22.79 +/- 0.46 0.000% * 0.2936% (0.61 0.02 0.02) = 0.000% HA ASP- 78 - HN ASP- 105 23.66 +/- 0.28 0.000% * 0.1494% (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 = 5.58, residual support = 32.8: O HA LEU 104 - HN ASP- 105 3.63 +/- 0.01 74.227% * 50.7295% (0.34 6.38 41.93) = 76.030% kept HA ILE 103 - HN ASP- 105 4.37 +/- 0.28 25.609% * 46.3554% (0.65 3.07 3.75) = 23.969% kept HA ASP- 44 - HN ASP- 105 10.80 +/- 0.12 0.108% * 0.3897% (0.84 0.02 0.02) = 0.001% HA ASP- 86 - HN ASP- 105 16.00 +/- 0.57 0.010% * 0.3736% (0.80 0.02 0.02) = 0.000% HA THR 39 - HN ASP- 105 13.11 +/- 0.43 0.034% * 0.1039% (0.22 0.02 0.02) = 0.000% HA SER 85 - HN ASP- 105 17.70 +/- 0.52 0.006% * 0.3566% (0.76 0.02 0.02) = 0.000% HB THR 77 - HN ASP- 105 19.90 +/- 0.36 0.003% * 0.3566% (0.76 0.02 0.02) = 0.000% HA GLU- 14 - HN ASP- 105 24.75 +/- 0.75 0.001% * 0.3388% (0.73 0.02 0.02) = 0.000% HA GLU- 79 - HN ASP- 105 23.69 +/- 0.44 0.001% * 0.1297% (0.28 0.02 0.02) = 0.000% HA ALA 12 - HN ASP- 105 29.21 +/- 2.17 0.000% * 0.3897% (0.84 0.02 0.02) = 0.000% HA MET 11 - HN ASP- 105 30.40 +/- 3.07 0.000% * 0.4047% (0.87 0.02 0.02) = 0.000% HA1 GLY 51 - HN ASP- 105 23.82 +/- 0.26 0.001% * 0.0720% (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 4.41 +/- 0.12 99.501% * 98.5222% (0.87 1.50 2.48) = 99.994% kept HZ3 TRP 87 - HN VAL 107 10.81 +/- 0.52 0.483% * 1.2126% (0.80 0.02 0.02) = 0.006% HE3 TRP 49 - HN VAL 107 18.93 +/- 0.55 0.016% * 0.2652% (0.18 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.13 A, kept. Peak 548 (5.62, 9.57, 125.50 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 4.27, residual support = 25.4: O HA LYS+ 106 - HN VAL 107 2.19 +/- 0.01 100.000% *100.0000% (0.98 4.27 25.38) = 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 2.94 +/- 0.00 99.734% * 98.5975% (0.95 3.66 55.05) = 100.000% kept HA ALA 110 - HN VAL 107 7.99 +/- 0.14 0.246% * 0.0998% (0.18 0.02 0.02) = 0.000% HA ALA 91 - HN VAL 107 13.76 +/- 0.40 0.010% * 0.5688% (1.00 0.02 0.02) = 0.000% HA PRO 52 - HN VAL 107 14.21 +/- 0.30 0.008% * 0.1945% (0.34 0.02 0.02) = 0.000% HA TRP 27 - HN VAL 107 17.23 +/- 0.24 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 = 5.47, residual support = 56.6: QD PHE 97 - HN ASP- 105 3.46 +/- 0.60 99.513% * 99.5903% (0.87 5.47 56.62) = 99.998% kept HZ3 TRP 87 - HN ASP- 105 9.41 +/- 0.66 0.486% * 0.3362% (0.80 0.02 0.02) = 0.002% HE3 TRP 49 - HN ASP- 105 25.36 +/- 0.60 0.001% * 0.0735% (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 = 0.263, support = 0.02, residual support = 0.02: HA THR 94 - HN GLY 109 3.69 +/- 0.25 94.236% * 19.2756% (0.26 0.02 0.02) = 92.508% kept HA MET 92 - HN GLY 109 5.97 +/- 0.38 5.729% * 25.3346% (0.34 0.02 0.02) = 7.392% kept HA LYS+ 74 - HN GLY 109 13.83 +/- 0.29 0.035% * 55.3898% (0.74 0.02 0.02) = 0.100% 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 = 0.55, support = 2.26, residual support = 8.6: O HA1 GLY 109 - HN GLY 109 2.43 +/- 0.17 39.927% * 62.7215% (0.73 2.07 9.37) = 54.285% kept O HA VAL 108 - HN GLY 109 2.25 +/- 0.02 60.059% * 35.1146% (0.34 2.49 7.68) = 45.715% kept HA CYS 50 - HN GLY 109 10.34 +/- 0.51 0.007% * 0.6163% (0.74 0.02 0.02) = 0.000% HA ALA 47 - HN GLY 109 10.78 +/- 0.97 0.006% * 0.3559% (0.43 0.02 0.02) = 0.000% HA TRP 49 - HN GLY 109 14.65 +/- 0.50 0.001% * 0.5454% (0.65 0.02 0.02) = 0.000% HA CYS 21 - HN GLY 109 20.36 +/- 0.41 0.000% * 0.4319% (0.52 0.02 0.02) = 0.000% HA LYS+ 102 - HN GLY 109 19.54 +/- 0.30 0.000% * 0.2145% (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 3.11 +/- 0.18 98.723% * 97.3113% (0.90 3.04 9.12) = 99.991% kept HN ILE 56 - HN ALA 110 6.76 +/- 0.78 1.247% * 0.6989% (0.98 0.02 6.31) = 0.009% HN LEU 63 - HN ALA 110 13.03 +/- 0.35 0.019% * 0.6582% (0.92 0.02 0.02) = 0.000% HN ALA 84 - HN ALA 110 15.89 +/- 0.41 0.006% * 0.6395% (0.90 0.02 0.02) = 0.000% HZ2 TRP 87 - HN ALA 110 16.96 +/- 0.57 0.004% * 0.1249% (0.18 0.02 0.02) = 0.000% HD21 ASN 28 - HN ALA 110 22.48 +/- 0.55 0.001% * 0.2201% (0.31 0.02 0.02) = 0.000% HE21 GLN 32 - HN ALA 110 29.71 +/- 1.18 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 = 0.72, support = 1.77, residual support = 4.49: O HA1 GLY 109 - HN ALA 110 3.16 +/- 0.16 59.200% * 61.3442% (0.69 2.07 6.20) = 70.980% kept HA VAL 108 - HN ALA 110 3.37 +/- 0.12 40.671% * 36.5045% (0.80 1.06 0.31) = 29.018% kept HA CYS 50 - HN ALA 110 9.62 +/- 0.49 0.078% * 0.6273% (0.73 0.02 0.02) = 0.001% HA ALA 47 - HN ALA 110 10.93 +/- 1.00 0.043% * 0.7748% (0.90 0.02 0.02) = 0.001% HA TRP 49 - HN ALA 110 14.18 +/- 0.50 0.007% * 0.4545% (0.53 0.02 0.02) = 0.000% HA CYS 21 - HN ALA 110 20.62 +/- 0.38 0.001% * 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 2.25 +/- 0.02 99.676% * 88.1192% (0.18 2.74 9.58) = 99.989% kept HA VAL 107 - HN ALA 110 6.27 +/- 0.21 0.215% * 3.4786% (0.95 0.02 0.02) = 0.009% HA PRO 52 - HN ALA 110 7.36 +/- 0.36 0.086% * 1.2544% (0.34 0.02 0.02) = 0.001% HA ALA 91 - HN ALA 110 9.54 +/- 0.71 0.022% * 3.6692% (1.00 0.02 0.02) = 0.001% HA TRP 27 - HN ALA 110 20.72 +/- 0.29 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 = 5.45, residual support = 26.7: T HN LYS+ 112 - HN LYS+ 111 4.29 +/- 0.09 99.854% * 99.8172% (0.99 10.00 5.45 26.66) = 100.000% kept HN THR 46 - HN LYS+ 111 13.35 +/- 0.39 0.112% * 0.0199% (0.20 1.00 0.02 0.02) = 0.000% HN LYS+ 74 - HN LYS+ 111 18.38 +/- 0.28 0.016% * 0.0570% (0.57 1.00 0.02 0.02) = 0.000% HN ASP- 78 - HN LYS+ 111 18.14 +/- 0.59 0.018% * 0.0155% (0.15 1.00 0.02 0.02) = 0.000% HN MET 11 - HN LYS+ 111 38.55 +/- 1.67 0.000% * 0.0903% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.34 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 3.11 +/- 0.18 99.927% * 99.9053% (1.00 10.00 3.04 9.12) = 100.000% kept HN PHE 45 - HN LYS+ 111 10.51 +/- 0.33 0.073% * 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 = 0.823, support = 0.02, residual support = 0.02: QD PHE 45 - HN LYS+ 111 11.01 +/- 0.31 48.351% * 58.2608% (1.00 0.02 0.02) = 72.428% kept HE22 GLN 116 - HN LYS+ 111 12.13 +/- 0.86 28.587% * 19.8732% (0.34 0.02 0.02) = 14.607% kept HD2 HIS 122 - HN LYS+ 111 12.45 +/- 0.46 23.062% * 21.8659% (0.38 0.02 0.02) = 12.965% kept Distance limit 4.30 A violated in 20 structures by 5.41 A, eliminated. Peak unassigned. Peak 559 (4.48, 7.58, 125.75 ppm): 6 chemical-shift based assignments, quality = 0.448, support = 3.04, residual support = 9.12: O HA ALA 110 - HN LYS+ 111 2.66 +/- 0.17 98.258% * 95.7623% (0.45 3.04 9.12) = 99.976% kept HA VAL 107 - HN LYS+ 111 5.36 +/- 0.22 1.652% * 1.3549% (0.97 0.02 0.02) = 0.024% HA PHE 55 - HN LYS+ 111 9.17 +/- 0.74 0.074% * 0.2778% (0.20 0.02 0.02) = 0.000% HA ALA 91 - HN LYS+ 111 12.52 +/- 0.77 0.012% * 1.2178% (0.87 0.02 0.02) = 0.000% HA GLN 90 - HN LYS+ 111 14.69 +/- 0.61 0.004% * 0.4789% (0.34 0.02 0.02) = 0.000% HA TRP 27 - HN LYS+ 111 22.55 +/- 0.29 0.000% * 0.9082% (0.65 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 560 (4.54, 8.49, 124.18 ppm): 3 chemical-shift based assignments, quality = 0.526, support = 7.21, residual support = 26.7: O HA LYS+ 111 - HN LYS+ 112 2.19 +/- 0.01 99.981% * 99.4680% (0.53 7.21 26.66) = 100.000% kept HA VAL 108 - HN LYS+ 112 9.18 +/- 0.20 0.019% * 0.2969% (0.57 0.02 0.02) = 0.000% HA ALA 47 - HN LYS+ 112 16.53 +/- 0.89 0.001% * 0.2351% (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 = 4.23, residual support = 21.3: T HN GLU- 114 - HN ASP- 113 2.67 +/- 0.14 95.916% * 99.7300% (0.81 10.00 4.23 21.33) = 99.996% kept HN GLN 116 - HN ASP- 113 4.60 +/- 0.21 3.886% * 0.0946% (0.76 1.00 0.02 1.50) = 0.004% HN THR 118 - HN ASP- 113 7.62 +/- 0.21 0.187% * 0.0682% (0.55 1.00 0.02 0.02) = 0.000% HN PHE 60 - HN ASP- 113 12.20 +/- 0.33 0.011% * 0.0433% (0.35 1.00 0.02 0.02) = 0.000% HN LEU 71 - HN ASP- 113 23.65 +/- 0.38 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 = 4.23, residual support = 21.3: T HN ASP- 113 - HN GLU- 114 2.67 +/- 0.14 100.000% *100.0000% (1.00 10.00 4.23 21.33) = 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 = 37.6: O HA GLU- 114 - HN GLU- 114 2.82 +/- 0.02 97.122% * 58.3631% (0.97 3.61 37.99) = 97.997% kept HA LEU 115 - HN GLU- 114 5.08 +/- 0.08 2.858% * 40.5317% (0.53 4.59 16.18) = 2.003% kept HA CYS 53 - HN GLU- 114 11.72 +/- 0.28 0.019% * 0.1035% (0.31 0.02 0.02) = 0.000% HA1 GLY 101 - HN GLU- 114 23.10 +/- 0.50 0.000% * 0.2909% (0.87 0.02 0.02) = 0.000% HA ALA 34 - HN GLU- 114 25.79 +/- 0.39 0.000% * 0.2304% (0.69 0.02 0.02) = 0.000% HA THR 26 - HN GLU- 114 30.02 +/- 0.31 0.000% * 0.3172% (0.95 0.02 0.02) = 0.000% HA ASN 28 - HN GLU- 114 27.15 +/- 0.47 0.000% * 0.1632% (0.49 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 = 5.53: HA LYS+ 111 - HN ASP- 113 3.59 +/- 0.20 99.698% * 99.1594% (0.74 2.08 5.53) = 99.999% kept HA VAL 108 - HN ASP- 113 10.15 +/- 0.29 0.197% * 0.2738% (0.21 0.02 0.02) = 0.001% HA PRO 52 - HN ASP- 113 11.49 +/- 0.55 0.100% * 0.3745% (0.29 0.02 0.02) = 0.000% HA ALA 47 - HN ASP- 113 18.78 +/- 0.78 0.006% * 0.1923% (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 2.76 +/- 0.05 99.859% * 97.9684% (0.85 3.19 13.57) = 99.999% kept HA ILE 56 - HN ASP- 113 8.75 +/- 0.45 0.108% * 0.3732% (0.52 0.02 0.02) = 0.000% HA PHE 59 - HN ASP- 113 10.78 +/- 0.47 0.030% * 0.3732% (0.52 0.02 0.02) = 0.000% HA LEU 123 - HN ASP- 113 17.06 +/- 0.32 0.002% * 0.2995% (0.41 0.02 0.02) = 0.000% HA LYS+ 99 - HN ASP- 113 22.45 +/- 0.23 0.000% * 0.4927% (0.68 0.02 0.02) = 0.000% HA TRP 87 - HN ASP- 113 20.33 +/- 0.47 0.001% * 0.0949% (0.13 0.02 0.02) = 0.000% HA ASN 35 - HN ASP- 113 29.10 +/- 0.52 0.000% * 0.3980% (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 = 0.921, support = 7.59, residual support = 86.4: T HN GLN 116 - HN LEU 115 2.70 +/- 0.11 39.496% * 85.2766% (0.99 10.00 8.19 104.20) = 79.763% kept HN GLU- 114 - HN LEU 115 2.52 +/- 0.09 58.766% * 14.5390% (0.65 1.00 5.22 16.18) = 20.234% kept HN THR 118 - HN LEU 115 4.58 +/- 0.19 1.713% * 0.0814% (0.95 1.00 0.02 0.02) = 0.003% HN PHE 60 - HN LEU 115 9.31 +/- 0.44 0.025% * 0.0658% (0.76 1.00 0.02 0.02) = 0.000% HN LEU 71 - HN LEU 115 19.81 +/- 0.46 0.000% * 0.0239% (0.28 1.00 0.02 0.02) = 0.000% HN GLU- 15 - HN LEU 115 26.03 +/- 0.78 0.000% * 0.0133% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.87 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 = 8.19, residual support = 104.2: T HN LEU 115 - HN GLN 116 2.70 +/- 0.11 99.993% * 99.8619% (0.98 10.00 8.19 104.20) = 100.000% kept HN PHE 97 - HN GLN 116 13.38 +/- 0.36 0.007% * 0.0999% (0.98 1.00 0.02 0.02) = 0.000% HN ALA 12 - HN GLN 116 33.29 +/- 1.53 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 = 5.55, residual support = 26.6: T HN SER 117 - HN GLN 116 2.76 +/- 0.12 99.999% * 99.8966% (0.97 10.00 5.55 26.64) = 100.000% kept HN GLY 16 - HN GLN 116 21.97 +/- 0.77 0.000% * 0.0829% (0.80 1.00 0.02 0.02) = 0.000% HN SER 82 - HN GLN 116 27.00 +/- 0.53 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 = 0.968, support = 4.29, residual support = 16.2: T HN THR 118 - HN SER 117 2.70 +/- 0.13 52.121% * 48.6147% (0.95 10.00 3.12 6.61) = 51.881% kept T HN GLN 116 - HN SER 117 2.76 +/- 0.12 46.137% * 50.9371% (0.99 10.00 5.55 26.64) = 48.118% kept HN GLU- 114 - HN SER 117 4.76 +/- 0.11 1.732% * 0.0332% (0.65 1.00 0.02 0.81) = 0.001% T HN PHE 60 - HN SER 117 11.46 +/- 0.43 0.009% * 0.3928% (0.76 10.00 0.02 0.02) = 0.000% HN LEU 71 - HN SER 117 19.61 +/- 0.38 0.000% * 0.0143% (0.28 1.00 0.02 0.02) = 0.000% HN GLU- 15 - HN SER 117 26.33 +/- 0.76 0.000% * 0.0079% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 570 (6.84, 7.41, 111.00 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 1.9, residual support = 114.8: O HE22 GLN 116 - HE21 GLN 116 1.73 +/- 0.00 99.994% * 98.0713% (0.95 1.90 114.79) = 100.000% kept HD2 HIS 122 - HE21 GLN 116 9.17 +/- 1.00 0.006% * 1.0521% (0.96 0.02 0.02) = 0.000% QD PHE 45 - HE21 GLN 116 16.29 +/- 0.97 0.000% * 0.5735% (0.53 0.02 0.02) = 0.000% HE22 GLN 17 - HE21 GLN 116 22.30 +/- 1.93 0.000% * 0.3031% (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 = 1.9, residual support = 114.8: O T HE21 GLN 116 - HE22 GLN 116 1.73 +/- 0.00 99.932% * 99.7347% (0.90 10.00 1.90 114.79) = 100.000% kept HN ALA 120 - HE22 GLN 116 6.02 +/- 0.47 0.065% * 0.1146% (0.98 1.00 0.02 0.02) = 0.000% HN ALA 57 - HE22 GLN 116 11.68 +/- 1.59 0.002% * 0.0977% (0.84 1.00 0.02 0.02) = 0.000% HN ALA 124 - HE22 GLN 116 11.82 +/- 0.91 0.001% * 0.0205% (0.18 1.00 0.02 0.02) = 0.000% HE21 GLN 90 - HE22 GLN 116 27.78 +/- 1.78 0.000% * 0.0325% (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 = 0.75, residual support = 1.5: HA ASP- 113 - HN GLN 116 3.76 +/- 0.13 96.412% * 91.8913% (1.00 0.75 1.50) = 99.940% kept HA PHE 59 - HN GLN 116 7.28 +/- 0.51 2.080% * 1.4896% (0.61 0.02 0.02) = 0.035% HA ILE 56 - HN GLN 116 7.63 +/- 0.35 1.424% * 1.4896% (0.61 0.02 0.02) = 0.024% HA LEU 123 - HN GLN 116 12.56 +/- 0.34 0.071% * 1.1954% (0.49 0.02 0.02) = 0.001% HA LYS+ 99 - HN GLN 116 19.03 +/- 0.28 0.006% * 1.9665% (0.80 0.02 0.02) = 0.000% HA TRP 87 - HN GLN 116 19.88 +/- 0.54 0.005% * 0.3789% (0.15 0.02 0.02) = 0.000% HA ASN 35 - HN GLN 116 25.87 +/- 0.56 0.001% * 1.5887% (0.65 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 = 7.03, residual support = 114.8: O HA GLN 116 - HN GLN 116 2.76 +/- 0.04 99.997% * 98.6461% (1.00 7.03 114.79) = 100.000% kept HA VAL 70 - HN GLN 116 19.47 +/- 0.42 0.001% * 0.2808% (1.00 0.02 0.02) = 0.000% HA VAL 18 - HN GLN 116 18.71 +/- 0.48 0.001% * 0.1929% (0.69 0.02 0.02) = 0.000% HA1 GLY 16 - HN GLN 116 21.03 +/- 1.04 0.001% * 0.0556% (0.20 0.02 0.02) = 0.000% HA SER 48 - HN GLN 116 21.84 +/- 0.46 0.000% * 0.0700% (0.25 0.02 0.02) = 0.000% HA LYS+ 33 - HN GLN 116 28.58 +/- 0.44 0.000% * 0.2436% (0.87 0.02 0.02) = 0.000% HB2 SER 37 - HN GLN 116 26.45 +/- 0.61 0.000% * 0.1367% (0.49 0.02 0.02) = 0.000% HB2 SER 82 - HN GLN 116 28.02 +/- 0.73 0.000% * 0.1703% (0.61 0.02 0.02) = 0.000% HA GLU- 29 - HN GLN 116 30.09 +/- 0.42 0.000% * 0.2039% (0.73 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 = 0.968, support = 7.61, residual support = 214.4: O HA LEU 115 - HN LEU 115 2.80 +/- 0.03 81.381% * 70.9020% (1.00 7.86 232.47) = 91.636% kept O HA GLU- 114 - HN LEU 115 3.58 +/- 0.04 18.609% * 28.3020% (0.65 4.84 16.18) = 8.364% kept HA ARG+ 54 - HN LEU 115 13.17 +/- 0.37 0.008% * 0.1169% (0.65 0.02 0.02) = 0.000% HA ALA 124 - HN LEU 115 17.46 +/- 0.56 0.001% * 0.0951% (0.53 0.02 0.02) = 0.000% HA1 GLY 101 - HN LEU 115 21.87 +/- 0.71 0.000% * 0.1447% (0.80 0.02 0.02) = 0.000% HA ALA 34 - HN LEU 115 23.91 +/- 0.45 0.000% * 0.1710% (0.95 0.02 0.02) = 0.000% HA ASN 28 - HN LEU 115 25.53 +/- 0.53 0.000% * 0.1808% (1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HN LEU 115 22.52 +/- 0.41 0.000% * 0.0317% (0.18 0.02 0.02) = 0.000% HA THR 26 - HN LEU 115 28.10 +/- 0.45 0.000% * 0.0558% (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 = 3.43, residual support = 16.6: O HA SER 117 - HN SER 117 2.77 +/- 0.03 99.991% * 96.7557% (0.38 3.43 16.60) = 100.000% kept HA ASP- 62 - HN SER 117 13.22 +/- 0.59 0.009% * 1.4218% (0.95 0.02 0.02) = 0.000% HB THR 26 - HN SER 117 29.61 +/- 0.46 0.000% * 1.1487% (0.76 0.02 0.02) = 0.000% HA SER 82 - HN SER 117 27.80 +/- 0.39 0.000% * 0.6739% (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 = 5.9, residual support = 49.1: T HN ILE 119 - HN ALA 120 2.68 +/- 0.07 99.999% * 99.2864% (0.83 10.00 5.90 49.14) = 100.000% kept T HN CYS 21 - HN ALA 120 22.00 +/- 0.60 0.000% * 0.4963% (0.41 10.00 0.02 0.02) = 0.000% HN ILE 89 - HN ALA 120 22.03 +/- 0.31 0.000% * 0.1105% (0.92 1.00 0.02 0.02) = 0.000% HN SER 37 - HN ALA 120 23.65 +/- 0.57 0.000% * 0.1068% (0.89 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 = 6.95, residual support = 52.9: HN HIS 122 - HN LYS+ 121 2.69 +/- 0.07 99.194% * 99.4713% (0.80 6.95 52.95) = 99.999% kept QE PHE 59 - HN LYS+ 121 6.12 +/- 0.34 0.791% * 0.0714% (0.20 0.02 0.02) = 0.001% HN PHE 59 - HN LYS+ 121 11.82 +/- 0.26 0.014% * 0.1736% (0.49 0.02 0.02) = 0.000% HH2 TRP 87 - HN LYS+ 121 19.05 +/- 0.81 0.001% * 0.2837% (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 = 5.61, residual support = 31.7: HN LEU 123 - HN HIS 122 2.38 +/- 0.21 99.800% * 99.5604% (0.26 5.61 31.67) = 100.000% kept HN ALA 124 - HN HIS 122 6.77 +/- 0.19 0.200% * 0.1219% (0.09 0.02 0.02) = 0.000% HE21 GLN 17 - HN HIS 122 19.91 +/- 0.91 0.000% * 0.1668% (0.12 0.02 0.02) = 0.000% HZ2 TRP 49 - HN HIS 122 23.29 +/- 0.61 0.000% * 0.1509% (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 = 5.61, residual support = 31.7: HN HIS 122 - HN LEU 123 2.38 +/- 0.21 99.919% * 99.0942% (0.87 5.61 31.67) = 100.000% kept QE PHE 59 - HN LEU 123 8.19 +/- 0.59 0.077% * 0.2143% (0.53 0.02 0.02) = 0.000% HN PHE 59 - HN LEU 123 13.12 +/- 0.51 0.004% * 0.3653% (0.90 0.02 0.02) = 0.000% HH2 TRP 87 - HN LEU 123 20.22 +/- 0.98 0.000% * 0.3262% (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 = 4.5, residual support = 14.9: O HA LEU 123 - HN ALA 124 2.28 +/- 0.03 99.995% * 97.8726% (1.00 4.50 14.93) = 100.000% kept HA LYS+ 99 - HN ALA 124 15.02 +/- 1.06 0.001% * 0.3910% (0.90 0.02 0.02) = 0.000% HA LEU 40 - HN ALA 124 14.46 +/- 1.29 0.002% * 0.2122% (0.49 0.02 0.02) = 0.000% HA ILE 56 - HN ALA 124 18.28 +/- 0.80 0.000% * 0.4321% (0.99 0.02 0.02) = 0.000% HA ASP- 113 - HN ALA 124 16.95 +/- 0.37 0.001% * 0.2468% (0.57 0.02 0.02) = 0.000% HA PRO 58 - HN ALA 124 16.68 +/- 0.69 0.001% * 0.1487% (0.34 0.02 0.02) = 0.000% HA ASN 35 - HN ALA 124 21.45 +/- 1.30 0.000% * 0.4274% (0.98 0.02 0.02) = 0.000% HA GLU- 15 - HN ALA 124 18.78 +/- 1.30 0.000% * 0.1346% (0.31 0.02 0.02) = 0.000% HA SER 13 - HN ALA 124 23.52 +/- 1.76 0.000% * 0.1346% (0.31 0.02 0.02) = 0.000% Distance limit 3.98 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 = 1.89, residual support = 9.45: O HA ALA 124 - HN ALA 124 2.67 +/- 0.30 99.993% * 96.0624% (1.00 1.89 9.45) = 100.000% kept HA LEU 115 - HN ALA 124 14.40 +/- 0.43 0.005% * 0.4560% (0.45 0.02 0.02) = 0.000% HA ALA 34 - HN ALA 124 19.22 +/- 1.28 0.001% * 0.3139% (0.31 0.02 0.02) = 0.000% HA ARG+ 54 - HN ALA 124 23.86 +/- 0.87 0.000% * 0.9815% (0.97 0.02 0.02) = 0.000% HA GLU- 36 - HN ALA 124 24.19 +/- 1.34 0.000% * 0.6986% (0.69 0.02 0.02) = 0.000% HA1 GLY 101 - HN ALA 124 20.56 +/- 0.98 0.001% * 0.1781% (0.18 0.02 0.02) = 0.000% HA ASN 28 - HN ALA 124 26.78 +/- 1.18 0.000% * 0.4951% (0.49 0.02 0.02) = 0.000% HA LYS+ 81 - HN ALA 124 31.63 +/- 0.84 0.000% * 0.8144% (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 = 4.35, residual support = 31.7: O HA HIS 122 - HN LEU 123 3.35 +/- 0.10 99.974% * 99.4061% (1.00 4.35 31.67) = 100.000% kept HA VAL 41 - HN LEU 123 13.85 +/- 0.96 0.023% * 0.3660% (0.80 0.02 0.02) = 0.000% HA PHE 45 - HN LEU 123 19.90 +/- 0.65 0.002% * 0.1140% (0.25 0.02 0.02) = 0.000% HA MET 92 - HN LEU 123 23.26 +/- 0.59 0.001% * 0.1140% (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 = 5.94, residual support = 199.7: O HA LEU 123 - HN LEU 123 2.87 +/- 0.06 99.950% * 98.3811% (1.00 5.94 199.69) = 100.000% kept HA LYS+ 99 - HN LEU 123 13.00 +/- 0.72 0.012% * 0.2975% (0.90 0.02 0.02) = 0.000% HA LEU 40 - HN LEU 123 12.79 +/- 0.90 0.014% * 0.1615% (0.49 0.02 0.02) = 0.000% HA ASP- 113 - HN LEU 123 13.29 +/- 0.25 0.010% * 0.1878% (0.57 0.02 0.02) = 0.000% HA ILE 56 - HN LEU 123 14.93 +/- 0.84 0.005% * 0.3288% (0.99 0.02 0.02) = 0.000% HA PRO 58 - HN LEU 123 14.61 +/- 0.60 0.006% * 0.1132% (0.34 0.02 0.02) = 0.000% HA ASN 35 - HN LEU 123 20.11 +/- 0.93 0.001% * 0.3252% (0.98 0.02 0.02) = 0.000% HA GLU- 15 - HN LEU 123 19.02 +/- 1.04 0.001% * 0.1024% (0.31 0.02 0.02) = 0.000% HA SER 13 - HN LEU 123 24.62 +/- 1.47 0.000% * 0.1024% (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 = 6.63, residual support = 68.8: HD2 HIS 122 - HN HIS 122 2.79 +/- 0.24 99.930% * 97.1942% (0.11 6.63 68.84) = 100.000% kept HE22 GLN 116 - HN HIS 122 9.71 +/- 0.63 0.069% * 0.3241% (0.12 0.02 0.02) = 0.000% HE22 GLN 17 - HN HIS 122 21.15 +/- 0.74 0.001% * 0.9313% (0.35 0.02 0.02) = 0.000% HE22 GLN 32 - HN HIS 122 27.59 +/- 1.11 0.000% * 0.8242% (0.31 0.02 0.02) = 0.000% HE22 GLN 90 - HN HIS 122 27.06 +/- 1.52 0.000% * 0.7261% (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 = 5.16, residual support = 68.8: O HA HIS 122 - HN HIS 122 2.88 +/- 0.04 99.981% * 99.2794% (0.30 5.16 68.84) = 100.000% kept HA VAL 41 - HN HIS 122 12.36 +/- 0.77 0.017% * 0.4597% (0.35 0.02 0.02) = 0.000% HA PHE 45 - HN HIS 122 17.87 +/- 0.45 0.002% * 0.2609% (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 = 0.537, support = 5.91, residual support = 263.0: O HA LYS+ 121 - HN LYS+ 121 2.78 +/- 0.02 78.725% * 52.1627% (0.49 6.41 319.44) = 82.237% kept O HA ALA 120 - HN LYS+ 121 3.52 +/- 0.02 19.153% * 46.3038% (0.77 3.58 1.53) = 17.760% kept QB SER 117 - HN LYS+ 121 5.13 +/- 0.30 2.114% * 0.0746% (0.22 0.02 0.02) = 0.003% HA LYS+ 65 - HN LYS+ 121 14.55 +/- 0.37 0.004% * 0.2405% (0.72 0.02 0.02) = 0.000% HB THR 94 - HN LYS+ 121 16.92 +/- 0.28 0.002% * 0.1842% (0.55 0.02 0.02) = 0.000% HA2 GLY 16 - HN LYS+ 121 19.04 +/- 0.69 0.001% * 0.2537% (0.76 0.02 0.02) = 0.000% QB SER 85 - HN LYS+ 121 23.90 +/- 0.27 0.000% * 0.2537% (0.76 0.02 0.02) = 0.000% QB SER 48 - HN LYS+ 121 24.62 +/- 0.50 0.000% * 0.2147% (0.64 0.02 0.02) = 0.000% HD2 PRO 52 - HN LYS+ 121 21.50 +/- 0.42 0.000% * 0.0828% (0.25 0.02 0.02) = 0.000% HA2 GLY 51 - HN LYS+ 121 23.54 +/- 0.50 0.000% * 0.1411% (0.42 0.02 0.02) = 0.000% HA ALA 88 - HN LYS+ 121 23.27 +/- 0.39 0.000% * 0.0414% (0.12 0.02 0.02) = 0.000% HA GLN 32 - HN LYS+ 121 24.50 +/- 0.57 0.000% * 0.0470% (0.14 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 = 0.734, support = 3.59, residual support = 11.6: O HA ALA 120 - HN ALA 120 2.79 +/- 0.04 94.468% * 65.2046% (0.74 3.59 11.73) = 98.662% kept HA LYS+ 121 - HN ALA 120 5.10 +/- 0.11 2.591% * 32.1695% (0.35 3.77 1.53) = 1.335% kept QB SER 117 - HN ALA 120 5.00 +/- 0.10 2.930% * 0.0615% (0.12 0.02 5.82) = 0.003% HA LYS+ 65 - HN ALA 120 13.96 +/- 0.53 0.006% * 0.4531% (0.92 0.02 0.02) = 0.000% HA2 GLY 16 - HN ALA 120 18.93 +/- 0.83 0.001% * 0.4531% (0.92 0.02 0.02) = 0.000% HB THR 94 - HN ALA 120 17.12 +/- 0.32 0.002% * 0.2036% (0.41 0.02 0.02) = 0.000% HD2 PRO 52 - HN ALA 120 20.41 +/- 0.47 0.001% * 0.2389% (0.49 0.02 0.02) = 0.000% QB SER 85 - HN ALA 120 24.60 +/- 0.33 0.000% * 0.4531% (0.92 0.02 0.02) = 0.000% QB SER 48 - HN ALA 120 24.01 +/- 0.53 0.000% * 0.2571% (0.52 0.02 0.02) = 0.000% HA2 GLY 51 - HN ALA 120 22.10 +/- 0.54 0.000% * 0.1402% (0.28 0.02 0.02) = 0.000% HA ALA 88 - HN ALA 120 24.00 +/- 0.40 0.000% * 0.1402% (0.28 0.02 0.02) = 0.000% HA GLN 32 - HN ALA 120 26.17 +/- 0.62 0.000% * 0.1549% (0.31 0.02 0.02) = 0.000% HA SER 48 - HN ALA 120 25.26 +/- 0.45 0.000% * 0.0701% (0.14 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 592 (1.67, 7.45, 128.80 ppm): 11 chemical-shift based assignments, quality = 0.764, support = 4.59, residual support = 14.9: HB2 LEU 123 - HN ALA 124 4.05 +/- 0.26 99.235% * 96.5164% (0.76 4.59 14.93) = 99.997% kept HB2 LYS+ 121 - HN ALA 124 9.45 +/- 0.19 0.640% * 0.3998% (0.73 0.02 0.02) = 0.003% QD LYS+ 65 - HN ALA 124 13.52 +/- 1.06 0.084% * 0.4207% (0.76 0.02 0.02) = 0.000% QD LYS+ 38 - HN ALA 124 18.57 +/- 1.23 0.012% * 0.5208% (0.95 0.02 0.02) = 0.000% QD LYS+ 102 - HN ALA 124 19.33 +/- 1.07 0.009% * 0.5208% (0.95 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN ALA 124 21.88 +/- 0.92 0.004% * 0.2680% (0.49 0.02 0.02) = 0.000% HG3 PRO 93 - HN ALA 124 23.63 +/- 0.75 0.003% * 0.4408% (0.80 0.02 0.02) = 0.000% HB2 LEU 73 - HN ALA 124 21.09 +/- 1.23 0.005% * 0.1373% (0.25 0.02 0.02) = 0.000% HD2 LYS+ 74 - HN ALA 124 21.41 +/- 1.10 0.005% * 0.1089% (0.20 0.02 0.02) = 0.000% HB VAL 83 - HN ALA 124 28.09 +/- 1.22 0.001% * 0.4598% (0.84 0.02 0.02) = 0.000% HB3 MET 92 - HN ALA 124 25.99 +/- 0.80 0.001% * 0.2066% (0.38 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.19 A, kept. Peak 593 (1.36, 7.45, 128.80 ppm): 16 chemical-shift based assignments, quality = 0.647, support = 1.89, residual support = 9.45: O QB ALA 124 - HN ALA 124 2.36 +/- 0.36 99.983% * 87.6813% (0.65 1.89 9.45) = 100.000% kept HB2 LEU 63 - HN ALA 124 12.64 +/- 0.83 0.007% * 0.5374% (0.38 0.02 0.02) = 0.000% HB VAL 42 - HN ALA 124 13.95 +/- 1.13 0.004% * 0.8106% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN ALA 124 14.78 +/- 1.00 0.002% * 0.8106% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ALA 124 18.38 +/- 0.36 0.001% * 1.2420% (0.87 0.02 0.02) = 0.000% HG LEU 98 - HN ALA 124 18.15 +/- 0.79 0.001% * 1.0943% (0.76 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ALA 124 19.46 +/- 0.67 0.000% * 1.0943% (0.76 0.02 0.02) = 0.000% HB3 ASP- 44 - HN ALA 124 18.69 +/- 0.80 0.001% * 0.6970% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ALA 124 20.85 +/- 1.26 0.000% * 0.9835% (0.69 0.02 0.02) = 0.000% HB3 PRO 93 - HN ALA 124 21.58 +/- 0.65 0.000% * 1.2841% (0.90 0.02 0.02) = 0.000% HB3 LEU 73 - HN ALA 124 21.68 +/- 1.13 0.000% * 0.9263% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN ALA 124 22.63 +/- 1.96 0.000% * 0.6970% (0.49 0.02 0.02) = 0.000% QB ALA 84 - HN ALA 124 24.68 +/- 0.57 0.000% * 1.2420% (0.87 0.02 0.02) = 0.000% QB ALA 12 - HN ALA 124 21.99 +/- 1.88 0.000% * 0.2508% (0.18 0.02 0.02) = 0.000% HB2 LEU 31 - HN ALA 124 24.89 +/- 1.24 0.000% * 0.2508% (0.18 0.02 0.02) = 0.000% HB3 LEU 80 - HN ALA 124 29.19 +/- 1.35 0.000% * 0.3981% (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 = 0.974, support = 3.96, residual support = 24.4: HA ALA 120 - HN LEU 123 3.01 +/- 0.25 77.132% * 69.3155% (0.99 4.19 27.08) = 89.094% kept HA LYS+ 121 - HN LEU 123 3.82 +/- 0.38 22.679% * 28.8565% (0.84 2.07 2.40) = 10.906% kept QB SER 117 - HN LEU 123 8.35 +/- 0.24 0.170% * 0.1623% (0.49 0.02 0.02) = 0.000% HA LYS+ 65 - HN LEU 123 12.85 +/- 0.67 0.014% * 0.2290% (0.69 0.02 0.02) = 0.000% HA2 GLY 16 - HN LEU 123 16.84 +/- 0.88 0.003% * 0.2548% (0.76 0.02 0.02) = 0.000% HB THR 94 - HN LEU 123 19.25 +/- 0.51 0.001% * 0.2990% (0.90 0.02 0.02) = 0.000% QB SER 48 - HN LEU 123 26.25 +/- 0.63 0.000% * 0.3218% (0.97 0.02 0.02) = 0.000% HA2 GLY 51 - HN LEU 123 25.62 +/- 0.72 0.000% * 0.2548% (0.76 0.02 0.02) = 0.000% QB SER 85 - HN LEU 123 25.75 +/- 0.44 0.000% * 0.2548% (0.76 0.02 0.02) = 0.000% HD2 PRO 52 - HN LEU 123 23.81 +/- 0.64 0.000% * 0.0514% (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 = 0.985, support = 4.75, residual support = 30.9: HB3 HIS 122 - HN LEU 123 4.02 +/- 0.42 88.325% * 82.2123% (0.99 4.85 31.67) = 97.267% kept QE LYS+ 121 - HN LEU 123 6.31 +/- 0.98 11.671% * 17.4798% (0.76 1.34 2.40) = 2.733% kept HG2 GLN 30 - HN LEU 123 23.19 +/- 0.94 0.003% * 0.0951% (0.28 0.02 0.02) = 0.000% HB3 ASP- 78 - HN LEU 123 29.24 +/- 1.10 0.001% * 0.1665% (0.49 0.02 0.02) = 0.000% HB3 ASN 28 - HN LEU 123 26.64 +/- 0.90 0.001% * 0.0463% (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 = 5.51, residual support = 199.7: HG LEU 123 - HN LEU 123 3.57 +/- 0.08 95.141% * 96.6327% (0.76 5.51 199.69) = 99.992% kept QB LYS+ 66 - HN LEU 123 6.27 +/- 0.65 3.916% * 0.0908% (0.20 0.02 0.02) = 0.004% HG3 PRO 68 - HN LEU 123 10.95 +/- 2.55 0.509% * 0.3979% (0.87 0.02 0.02) = 0.002% HB3 ASP- 105 - HN LEU 123 9.11 +/- 0.30 0.349% * 0.3505% (0.76 0.02 0.02) = 0.001% QB LYS+ 106 - HN LEU 123 13.42 +/- 0.29 0.034% * 0.2056% (0.45 0.02 0.02) = 0.000% HB ILE 103 - HN LEU 123 16.73 +/- 0.41 0.009% * 0.3831% (0.84 0.02 0.02) = 0.000% HG12 ILE 103 - HN LEU 123 16.09 +/- 0.79 0.012% * 0.2233% (0.49 0.02 0.02) = 0.000% HB VAL 41 - HN LEU 123 15.64 +/- 1.03 0.015% * 0.1565% (0.34 0.02 0.02) = 0.000% QB LYS+ 33 - HN LEU 123 19.79 +/- 0.87 0.003% * 0.2967% (0.65 0.02 0.02) = 0.000% HB ILE 56 - HN LEU 123 16.74 +/- 0.63 0.009% * 0.0621% (0.14 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LEU 123 22.79 +/- 1.20 0.002% * 0.3673% (0.80 0.02 0.02) = 0.000% HB3 PRO 52 - HN LEU 123 22.60 +/- 0.80 0.002% * 0.3505% (0.76 0.02 0.02) = 0.000% HB3 GLN 90 - HN LEU 123 26.88 +/- 0.35 0.001% * 0.2597% (0.57 0.02 0.02) = 0.000% QB LYS+ 81 - HN LEU 123 27.28 +/- 0.56 0.000% * 0.2233% (0.49 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.15 A, kept. Peak 597 (1.67, 7.46, 121.46 ppm): 11 chemical-shift based assignments, quality = 0.764, support = 5.84, residual support = 199.7: O HB2 LEU 123 - HN LEU 123 2.42 +/- 0.39 97.922% * 97.2442% (0.76 5.84 199.69) = 99.993% kept HB2 LYS+ 121 - HN LEU 123 4.94 +/- 0.17 2.066% * 0.3163% (0.73 0.02 2.40) = 0.007% QD LYS+ 65 - HN LEU 123 13.50 +/- 0.79 0.007% * 0.3328% (0.76 0.02 0.02) = 0.000% QD LYS+ 102 - HN LEU 123 16.90 +/- 1.05 0.001% * 0.4120% (0.95 0.02 0.02) = 0.000% QD LYS+ 38 - HN LEU 123 18.12 +/- 0.76 0.001% * 0.4120% (0.95 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN LEU 123 17.72 +/- 0.89 0.001% * 0.2120% (0.49 0.02 0.02) = 0.000% HG3 PRO 93 - HN LEU 123 19.81 +/- 0.68 0.001% * 0.3487% (0.80 0.02 0.02) = 0.000% HB2 LEU 73 - HN LEU 123 18.70 +/- 1.03 0.001% * 0.1086% (0.25 0.02 0.02) = 0.000% HD2 LYS+ 74 - HN LEU 123 18.66 +/- 0.92 0.001% * 0.0862% (0.20 0.02 0.02) = 0.000% HB3 MET 92 - HN LEU 123 21.82 +/- 0.83 0.000% * 0.1635% (0.38 0.02 0.02) = 0.000% HB VAL 83 - HN LEU 123 24.82 +/- 1.08 0.000% * 0.3638% (0.84 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.06 A, kept. Peak 598 (0.85, 7.46, 121.46 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 6.38, residual support = 199.7: QD1 LEU 123 - HN LEU 123 2.43 +/- 0.28 96.154% * 98.8091% (0.90 6.38 199.69) = 99.998% kept QD2 LEU 123 - HN LEU 123 4.29 +/- 0.09 3.623% * 0.0533% (0.15 0.02 199.69) = 0.002% QG1 VAL 70 - HN LEU 123 8.02 +/- 0.83 0.127% * 0.2371% (0.69 0.02 0.02) = 0.000% HB3 LEU 104 - HN LEU 123 9.97 +/- 0.46 0.025% * 0.3422% (0.99 0.02 0.02) = 0.000% HB3 LEU 63 - HN LEU 123 9.05 +/- 0.93 0.063% * 0.0533% (0.15 0.02 0.02) = 0.000% QG1 VAL 18 - HN LEU 123 13.54 +/- 0.76 0.005% * 0.1954% (0.57 0.02 0.02) = 0.000% QD1 LEU 71 - HN LEU 123 14.93 +/- 0.92 0.002% * 0.3096% (0.90 0.02 0.02) = 0.000% Distance limit 3.71 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 = 0.258, support = 6.74, residual support = 31.1: O HA LYS+ 121 - HN HIS 122 3.57 +/- 0.05 63.772% * 41.5435% (0.20 7.29 52.95) = 56.656% kept HA ALA 120 - HN HIS 122 3.97 +/- 0.35 35.368% * 57.3056% (0.33 6.02 2.55) = 43.343% kept QB SER 117 - HN HIS 122 7.41 +/- 0.22 0.810% * 0.0502% (0.09 0.02 0.02) = 0.001% HA LYS+ 65 - HN HIS 122 12.67 +/- 0.47 0.033% * 0.1859% (0.33 0.02 0.02) = 0.000% HA2 GLY 16 - HN HIS 122 16.75 +/- 0.68 0.006% * 0.1944% (0.34 0.02 0.02) = 0.000% HB THR 94 - HN HIS 122 17.00 +/- 0.45 0.006% * 0.1303% (0.23 0.02 0.02) = 0.000% QB SER 85 - HN HIS 122 23.70 +/- 0.48 0.001% * 0.1944% (0.34 0.02 0.02) = 0.000% QB SER 48 - HN HIS 122 24.56 +/- 0.48 0.001% * 0.1539% (0.27 0.02 0.02) = 0.000% HD2 PRO 52 - HN HIS 122 22.05 +/- 0.47 0.001% * 0.0687% (0.12 0.02 0.02) = 0.000% HA2 GLY 51 - HN HIS 122 24.10 +/- 0.53 0.001% * 0.0980% (0.17 0.02 0.02) = 0.000% HA GLN 32 - HN HIS 122 22.57 +/- 0.76 0.001% * 0.0399% (0.07 0.02 0.02) = 0.000% HA ALA 88 - HN HIS 122 23.42 +/- 0.57 0.001% * 0.0353% (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 = 0.263, support = 3.97, residual support = 9.58: HA ILE 119 - HN HIS 122 3.55 +/- 0.24 85.373% * 54.0882% (0.27 3.94 10.56) = 87.528% kept HA THR 118 - HN HIS 122 4.82 +/- 0.21 14.592% * 45.0908% (0.21 4.14 2.70) = 12.472% kept HD3 PRO 58 - HN HIS 122 14.03 +/- 0.24 0.023% * 0.0998% (0.10 0.02 0.02) = 0.000% HA2 GLY 109 - HN HIS 122 17.44 +/- 0.38 0.006% * 0.1108% (0.11 0.02 0.02) = 0.000% HA VAL 75 - HN HIS 122 20.69 +/- 0.56 0.002% * 0.1889% (0.19 0.02 0.02) = 0.000% HA ALA 84 - HN HIS 122 21.63 +/- 0.50 0.002% * 0.1748% (0.17 0.02 0.02) = 0.000% HB2 TRP 49 - HN HIS 122 27.42 +/- 0.38 0.000% * 0.2466% (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 = 5.28, residual support = 68.8: O HB2 HIS 122 - HN HIS 122 3.61 +/- 0.05 97.231% * 98.4678% (0.11 5.28 68.84) = 99.994% kept HA LEU 63 - HN HIS 122 6.64 +/- 0.45 2.713% * 0.2117% (0.06 0.02 0.02) = 0.006% HA LYS+ 112 - HN HIS 122 12.57 +/- 0.32 0.055% * 0.6845% (0.20 0.02 0.02) = 0.000% HB2 HIS 22 - HN HIS 122 26.36 +/- 0.93 0.001% * 0.6361% (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 = 0.321, support = 6.1, residual support = 68.1: O HB3 HIS 122 - HN HIS 122 2.63 +/- 0.18 93.723% * 58.9182% (0.33 6.09 68.84) = 95.557% kept QE LYS+ 121 - HN HIS 122 5.01 +/- 1.17 6.276% * 40.9095% (0.21 6.43 52.95) = 4.443% kept HG2 GLN 30 - HN HIS 122 21.65 +/- 0.78 0.000% * 0.0367% (0.06 0.02 0.02) = 0.000% HB3 ASP- 78 - HN HIS 122 27.27 +/- 0.89 0.000% * 0.1356% (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 = 0.324, support = 7.45, residual support = 51.6: HB2 LYS+ 121 - HN HIS 122 3.22 +/- 0.23 84.073% * 72.7574% (0.33 7.60 52.95) = 93.646% kept HB2 LEU 123 - HN HIS 122 4.48 +/- 0.54 15.867% * 26.1566% (0.17 5.31 31.67) = 6.354% kept QD LYS+ 65 - HN HIS 122 13.34 +/- 0.54 0.018% * 0.1954% (0.34 0.02 0.02) = 0.000% QD LYS+ 102 - HN HIS 122 15.52 +/- 1.02 0.008% * 0.1470% (0.26 0.02 0.02) = 0.000% QD LYS+ 38 - HN HIS 122 17.50 +/- 0.62 0.003% * 0.2006% (0.35 0.02 0.02) = 0.000% QB ALA 57 - HN HIS 122 14.36 +/- 0.22 0.011% * 0.0355% (0.06 0.02 0.02) = 0.000% HD2 LYS+ 74 - HN HIS 122 16.89 +/- 0.68 0.004% * 0.0832% (0.15 0.02 0.02) = 0.000% HG3 PRO 93 - HN HIS 122 17.99 +/- 0.51 0.003% * 0.1065% (0.19 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN HIS 122 16.27 +/- 0.85 0.005% * 0.0505% (0.09 0.02 0.02) = 0.000% HB VAL 83 - HN HIS 122 22.67 +/- 1.04 0.001% * 0.2006% (0.35 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN HIS 122 16.66 +/- 0.43 0.005% * 0.0312% (0.05 0.02 0.02) = 0.000% HB3 MET 92 - HN HIS 122 19.75 +/- 0.76 0.002% * 0.0355% (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 = 0.286, support = 6.64, residual support = 52.9: HB3 LYS+ 121 - HN HIS 122 3.77 +/- 0.39 52.425% * 67.0114% (0.35 6.37 52.95) = 70.142% kept HD2 LYS+ 121 - HN HIS 122 3.93 +/- 1.54 46.694% * 32.0233% (0.15 7.26 52.95) = 29.855% kept QD LYS+ 66 - HN HIS 122 7.93 +/- 1.07 0.717% * 0.1719% (0.28 0.02 0.02) = 0.002% HG LEU 104 - HN HIS 122 9.59 +/- 0.59 0.127% * 0.2104% (0.35 0.02 0.02) = 0.001% HB3 LYS+ 111 - HN HIS 122 13.87 +/- 0.36 0.014% * 0.1981% (0.33 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN HIS 122 13.55 +/- 0.52 0.017% * 0.0732% (0.12 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN HIS 122 17.47 +/- 0.99 0.004% * 0.1925% (0.32 0.02 0.02) = 0.000% QG2 THR 26 - HN HIS 122 19.89 +/- 0.49 0.002% * 0.0597% (0.10 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN HIS 122 20.49 +/- 1.68 0.001% * 0.0597% (0.10 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.03 A, kept. Peak 607 (0.86, 7.24, 114.00 ppm): 7 chemical-shift based assignments, quality = 0.307, support = 6.33, residual support = 31.7: QD1 LEU 123 - HN HIS 122 3.21 +/- 0.43 97.566% * 98.4914% (0.31 6.33 31.67) = 99.993% kept QG1 VAL 70 - HN HIS 122 7.50 +/- 0.57 0.934% * 0.3556% (0.35 0.02 0.02) = 0.003% HB3 LEU 63 - HN HIS 122 7.57 +/- 0.87 0.948% * 0.2321% (0.23 0.02 0.02) = 0.002% HB3 LEU 104 - HN HIS 122 8.34 +/- 0.50 0.475% * 0.1888% (0.19 0.02 0.02) = 0.001% QG1 VAL 18 - HN HIS 122 12.31 +/- 0.54 0.044% * 0.3580% (0.35 0.02 0.02) = 0.000% QD1 LEU 71 - HN HIS 122 14.06 +/- 0.81 0.019% * 0.3112% (0.31 0.02 0.02) = 0.000% QG1 VAL 108 - HN HIS 122 14.59 +/- 0.30 0.015% * 0.0628% (0.06 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.02 A, kept. Peak 608 (3.70, 7.51, 116.39 ppm): 7 chemical-shift based assignments, quality = 0.525, support = 2.32, residual support = 5.7: HA THR 118 - HN LYS+ 121 3.29 +/- 0.12 73.911% * 43.3710% (0.49 2.31 7.85) = 69.014% kept HA ILE 119 - HN LYS+ 121 3.93 +/- 0.09 26.067% * 55.2135% (0.61 2.33 0.93) = 30.986% kept HD3 PRO 58 - HN LYS+ 121 13.74 +/- 0.26 0.014% * 0.1721% (0.22 0.02 0.02) = 0.000% HA2 GLY 109 - HN LYS+ 121 16.08 +/- 0.41 0.006% * 0.1911% (0.25 0.02 0.02) = 0.000% HA VAL 75 - HN LYS+ 121 21.75 +/- 0.42 0.001% * 0.3257% (0.42 0.02 0.02) = 0.000% HA ALA 84 - HN LYS+ 121 21.98 +/- 0.29 0.001% * 0.3013% (0.39 0.02 0.02) = 0.000% HB2 TRP 49 - HN LYS+ 121 27.06 +/- 0.33 0.000% * 0.4253% (0.55 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 609 (1.66, 7.51, 116.39 ppm): 12 chemical-shift based assignments, quality = 0.758, support = 6.82, residual support = 319.4: O HB2 LYS+ 121 - HN LYS+ 121 2.10 +/- 0.26 98.908% * 98.2196% (0.76 6.83 319.44) = 99.998% kept HB2 LEU 123 - HN LYS+ 121 4.89 +/- 0.62 1.084% * 0.1481% (0.39 0.02 2.40) = 0.002% QD LYS+ 65 - HN LYS+ 121 14.72 +/- 0.55 0.001% * 0.2936% (0.77 0.02 0.02) = 0.000% QD LYS+ 102 - HN LYS+ 121 16.25 +/- 1.16 0.001% * 0.2209% (0.58 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN LYS+ 121 14.24 +/- 0.88 0.002% * 0.0759% (0.20 0.02 0.02) = 0.000% QB ALA 57 - HN LYS+ 121 14.42 +/- 0.19 0.001% * 0.0533% (0.14 0.02 0.02) = 0.000% HG3 PRO 93 - HN LYS+ 121 17.30 +/- 0.41 0.000% * 0.1601% (0.42 0.02 0.02) = 0.000% QD LYS+ 38 - HN LYS+ 121 19.26 +/- 0.48 0.000% * 0.3016% (0.79 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN LYS+ 121 14.61 +/- 0.47 0.001% * 0.0469% (0.12 0.02 0.02) = 0.000% HD2 LYS+ 74 - HN LYS+ 121 17.85 +/- 0.55 0.000% * 0.1251% (0.33 0.02 0.02) = 0.000% HB VAL 83 - HN LYS+ 121 23.51 +/- 0.96 0.000% * 0.3016% (0.79 0.02 0.02) = 0.000% HB3 MET 92 - HN LYS+ 121 18.95 +/- 0.72 0.000% * 0.0533% (0.14 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.01 A, kept. Peak 610 (1.50, 7.51, 116.39 ppm): 8 chemical-shift based assignments, quality = 0.55, support = 5.41, residual support = 249.8: HD2 LYS+ 121 - HN LYS+ 121 3.29 +/- 0.42 39.268% * 83.4465% (0.64 6.04 319.44) = 78.093% kept QB ALA 120 - HN LYS+ 121 3.00 +/- 0.06 60.529% * 15.1864% (0.22 3.17 1.53) = 21.907% kept QD LYS+ 66 - HN LYS+ 121 9.16 +/- 0.92 0.091% * 0.1418% (0.33 0.02 0.02) = 0.000% HG LEU 115 - HN LYS+ 121 8.91 +/- 0.45 0.091% * 0.0959% (0.22 0.02 0.02) = 0.000% HB3 LEU 40 - HN LYS+ 121 12.02 +/- 0.52 0.015% * 0.1679% (0.39 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN LYS+ 121 15.12 +/- 0.45 0.004% * 0.2991% (0.70 0.02 0.02) = 0.000% HB2 LYS+ 74 - HN LYS+ 121 19.18 +/- 0.89 0.001% * 0.3441% (0.80 0.02 0.02) = 0.000% QG2 THR 26 - HN LYS+ 121 21.32 +/- 0.41 0.000% * 0.3183% (0.74 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.03 A, kept. Peak 611 (1.15, 7.51, 116.39 ppm): 6 chemical-shift based assignments, quality = 0.774, support = 5.86, residual support = 319.4: HG2 LYS+ 121 - HN LYS+ 121 3.92 +/- 0.32 92.003% * 99.0684% (0.77 5.86 319.44) = 99.990% kept HG13 ILE 119 - HN LYS+ 121 6.15 +/- 0.28 6.780% * 0.0694% (0.16 0.02 0.93) = 0.005% QG2 VAL 107 - HN LYS+ 121 8.24 +/- 0.19 1.164% * 0.3474% (0.79 0.02 0.02) = 0.004% HG13 ILE 103 - HN LYS+ 121 14.44 +/- 0.62 0.042% * 0.2267% (0.52 0.02 0.02) = 0.000% QB ALA 20 - HN LYS+ 121 19.09 +/- 0.65 0.007% * 0.2267% (0.52 0.02 0.02) = 0.000% HB3 LEU 31 - HN LYS+ 121 21.36 +/- 0.78 0.004% * 0.0614% (0.14 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.16 A, kept. Peak 612 (0.85, 7.51, 116.39 ppm): 7 chemical-shift based assignments, quality = 0.719, support = 2.21, residual support = 2.4: QD1 LEU 123 - HN LYS+ 121 4.40 +/- 0.10 86.015% * 96.6309% (0.72 2.21 2.40) = 99.956% kept QD2 LEU 123 - HN LYS+ 121 6.32 +/- 0.13 10.093% * 0.1507% (0.12 0.02 2.40) = 0.018% HB3 LEU 104 - HN LYS+ 121 8.88 +/- 0.40 1.333% * 0.9680% (0.79 0.02 0.02) = 0.016% QG1 VAL 70 - HN LYS+ 121 9.65 +/- 0.50 0.823% * 0.6709% (0.55 0.02 0.02) = 0.007% HB3 LEU 63 - HN LYS+ 121 9.16 +/- 1.00 1.598% * 0.1507% (0.12 0.02 0.02) = 0.003% QG1 VAL 18 - HN LYS+ 121 13.67 +/- 0.44 0.099% * 0.5529% (0.45 0.02 0.02) = 0.001% QD1 LEU 71 - HN LYS+ 121 15.99 +/- 0.74 0.039% * 0.8759% (0.72 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.38 A, kept. Peak 613 (2.04, 7.43, 118.69 ppm): 11 chemical-shift based assignments, quality = 0.905, support = 5.11, residual support = 49.1: HB ILE 119 - HN ALA 120 2.70 +/- 0.16 99.965% * 97.5139% (0.90 5.11 49.14) = 100.000% kept HB2 LYS+ 111 - HN ALA 120 11.25 +/- 0.28 0.021% * 0.1202% (0.28 0.02 0.02) = 0.000% HB VAL 108 - HN ALA 120 15.05 +/- 0.26 0.004% * 0.3252% (0.77 0.02 0.02) = 0.000% HB3 PRO 68 - HN ALA 120 15.43 +/- 1.73 0.004% * 0.2361% (0.56 0.02 0.02) = 0.000% HB2 PRO 93 - HN ALA 120 15.90 +/- 0.42 0.003% * 0.1745% (0.41 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN ALA 120 18.75 +/- 0.73 0.001% * 0.2975% (0.71 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ALA 120 20.54 +/- 0.40 0.001% * 0.3885% (0.92 0.02 0.02) = 0.000% HB2 GLN 30 - HN ALA 120 22.57 +/- 0.55 0.000% * 0.3816% (0.90 0.02 0.02) = 0.000% QB GLU- 15 - HN ALA 120 19.03 +/- 0.92 0.001% * 0.0971% (0.23 0.02 0.02) = 0.000% HB2 GLN 17 - HN ALA 120 19.13 +/- 0.70 0.001% * 0.0971% (0.23 0.02 0.02) = 0.000% HG3 GLN 30 - HN ALA 120 24.90 +/- 0.75 0.000% * 0.3683% (0.87 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 614 (1.49, 7.43, 118.69 ppm): 9 chemical-shift based assignments, quality = 0.486, support = 3.4, residual support = 11.7: O QB ALA 120 - HN ALA 120 1.97 +/- 0.05 99.547% * 95.3261% (0.49 3.40 11.73) = 99.997% kept HD2 LYS+ 121 - HN ALA 120 5.19 +/- 0.58 0.375% * 0.5608% (0.49 0.02 1.53) = 0.002% HG LEU 115 - HN ALA 120 7.17 +/- 0.36 0.046% * 0.5608% (0.49 0.02 0.02) = 0.000% QD LYS+ 66 - HN ALA 120 8.22 +/- 0.91 0.025% * 0.2109% (0.18 0.02 0.02) = 0.000% HG LEU 67 - HN ALA 120 11.36 +/- 2.18 0.005% * 0.1645% (0.14 0.02 0.02) = 0.000% HB3 LEU 40 - HN ALA 120 13.80 +/- 0.59 0.001% * 0.8145% (0.71 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN ALA 120 14.28 +/- 0.61 0.001% * 0.6465% (0.56 0.02 0.02) = 0.000% HB2 LYS+ 74 - HN ALA 120 19.09 +/- 1.03 0.000% * 0.9839% (0.85 0.02 0.02) = 0.000% QG2 THR 26 - HN ALA 120 21.85 +/- 0.46 0.000% * 0.7321% (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 = 5.75, residual support = 49.1: QG2 ILE 119 - HN ALA 120 2.89 +/- 0.30 99.676% * 96.6878% (0.49 5.75 49.14) = 99.998% kept QD1 LEU 67 - HN ALA 120 9.07 +/- 2.12 0.236% * 0.5114% (0.74 0.02 0.02) = 0.001% QD2 LEU 40 - HN ALA 120 10.51 +/- 0.44 0.056% * 0.4881% (0.71 0.02 0.02) = 0.000% QG2 ILE 103 - HN ALA 120 12.56 +/- 0.29 0.018% * 0.5728% (0.83 0.02 0.02) = 0.000% QD1 ILE 103 - HN ALA 120 14.51 +/- 1.19 0.008% * 0.4638% (0.67 0.02 0.02) = 0.000% QD2 LEU 71 - HN ALA 120 16.59 +/- 0.46 0.003% * 0.5335% (0.77 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN ALA 120 19.17 +/- 1.36 0.001% * 0.6164% (0.89 0.02 0.02) = 0.000% HB VAL 75 - HN ALA 120 20.16 +/- 0.52 0.001% * 0.1264% (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 = 3.21, residual support = 16.6: O QB SER 117 - HN SER 117 2.17 +/- 0.16 99.887% * 85.1671% (0.25 3.21 16.60) = 99.998% kept HA ALA 120 - HN SER 117 7.37 +/- 0.20 0.070% * 2.0110% (0.95 0.02 5.82) = 0.002% HA LYS+ 121 - HN SER 117 8.10 +/- 0.40 0.041% * 1.2036% (0.57 0.02 0.02) = 0.001% HB THR 94 - HN SER 117 15.64 +/- 0.30 0.001% * 1.3752% (0.65 0.02 0.02) = 0.000% HA LYS+ 65 - HN SER 117 17.27 +/- 0.51 0.000% * 1.9624% (0.92 0.02 0.02) = 0.000% HD2 PRO 52 - HN SER 117 18.11 +/- 0.42 0.000% * 0.7251% (0.34 0.02 0.02) = 0.000% HA2 GLY 51 - HN SER 117 19.93 +/- 0.43 0.000% * 1.0348% (0.49 0.02 0.02) = 0.000% HA2 GLY 16 - HN SER 117 22.53 +/- 0.80 0.000% * 2.0516% (0.97 0.02 0.02) = 0.000% QB SER 85 - HN SER 117 23.41 +/- 0.42 0.000% * 2.0516% (0.97 0.02 0.02) = 0.000% QB SER 48 - HN SER 117 22.65 +/- 0.63 0.000% * 1.6246% (0.76 0.02 0.02) = 0.000% HA ALA 88 - HN SER 117 22.16 +/- 0.51 0.000% * 0.3723% (0.18 0.02 0.02) = 0.000% HA GLN 32 - HN SER 117 28.22 +/- 0.46 0.000% * 0.4207% (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 = 0.381, support = 5.14, residual support = 26.6: HG3 GLN 116 - HN SER 117 5.04 +/- 0.06 42.442% * 69.0470% (0.49 5.01 26.64) = 63.232% kept HG2 GLN 116 - HN SER 117 4.80 +/- 0.08 56.917% * 29.9368% (0.20 5.35 26.64) = 36.766% kept HB3 PHE 95 - HN SER 117 10.20 +/- 0.21 0.623% * 0.1411% (0.25 0.02 0.02) = 0.002% HB3 TRP 87 - HN SER 117 18.52 +/- 0.39 0.017% * 0.3204% (0.57 0.02 0.02) = 0.000% HG2 GLU- 25 - HN SER 117 33.56 +/- 0.54 0.000% * 0.5547% (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 = 4.87, residual support = 26.6: HB2 GLN 116 - HN SER 117 2.81 +/- 0.10 99.972% * 98.7674% (0.97 4.87 26.64) = 100.000% kept HB3 PHE 97 - HN SER 117 12.09 +/- 0.17 0.016% * 0.4204% (1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HN SER 117 12.98 +/- 0.66 0.011% * 0.3053% (0.73 0.02 0.02) = 0.000% HB2 GLU- 100 - HN SER 117 21.99 +/- 0.42 0.000% * 0.3771% (0.90 0.02 0.02) = 0.000% QG GLU- 79 - HN SER 117 25.80 +/- 0.46 0.000% * 0.1298% (0.31 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 620 (2.53, 8.17, 116.99 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 7.03, residual support = 114.8: HG2 GLN 116 - HN GLN 116 2.96 +/- 0.27 99.908% * 99.4052% (0.73 7.03 114.79) = 100.000% kept HB3 PHE 95 - HN GLN 116 9.65 +/- 0.36 0.092% * 0.3119% (0.80 0.02 0.02) = 0.000% HG2 GLU- 25 - HN GLN 116 33.03 +/- 0.61 0.000% * 0.2829% (0.73 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.01 A, kept. Peak 621 (2.37, 8.17, 116.99 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 7.63, residual support = 114.8: O HB2 GLN 116 - HN GLN 116 2.16 +/- 0.06 99.990% * 99.1548% (0.98 7.63 114.79) = 100.000% kept HB2 PRO 58 - HN GLN 116 10.67 +/- 0.63 0.007% * 0.1188% (0.45 0.02 0.02) = 0.000% HB3 PHE 97 - HN GLN 116 12.93 +/- 0.24 0.002% * 0.2377% (0.90 0.02 0.02) = 0.000% HB2 GLU- 100 - HN GLN 116 23.31 +/- 0.40 0.000% * 0.2650% (1.00 0.02 0.02) = 0.000% QG GLU- 79 - HN GLN 116 24.51 +/- 0.49 0.000% * 0.1500% (0.57 0.02 0.02) = 0.000% QG GLN 32 - HN GLN 116 27.10 +/- 0.64 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 = 0.795, support = 7.42, residual support = 99.4: HB2 LEU 115 - HN GLN 116 3.42 +/- 0.24 87.563% * 67.4501% (0.80 7.58 104.20) = 95.331% kept QB GLU- 114 - HN GLN 116 5.11 +/- 0.28 9.128% * 31.6754% (0.69 4.15 0.34) = 4.667% kept HB2 LYS+ 111 - HN GLN 116 6.03 +/- 0.27 3.078% * 0.0343% (0.15 0.02 0.02) = 0.002% HG3 PRO 58 - HN GLN 116 9.68 +/- 0.69 0.204% * 0.1856% (0.84 0.02 0.02) = 0.001% HB2 LEU 67 - HN GLN 116 15.25 +/- 0.89 0.013% * 0.0914% (0.41 0.02 0.02) = 0.000% HG2 PRO 68 - HN GLN 116 18.91 +/- 1.19 0.004% * 0.1856% (0.84 0.02 0.02) = 0.000% HB VAL 18 - HN GLN 116 17.16 +/- 0.90 0.006% * 0.0440% (0.20 0.02 0.02) = 0.000% HB ILE 19 - HN GLN 116 22.01 +/- 0.45 0.001% * 0.1698% (0.76 0.02 0.02) = 0.000% HB2 GLN 17 - HN GLN 116 20.47 +/- 0.72 0.002% * 0.0440% (0.20 0.02 0.02) = 0.000% QB GLU- 15 - HN GLN 116 21.90 +/- 0.80 0.001% * 0.0440% (0.20 0.02 0.02) = 0.000% HB3 GLU- 25 - HN GLN 116 32.26 +/- 0.53 0.000% * 0.0758% (0.34 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.14 A, kept. Peak 623 (1.46, 8.17, 116.99 ppm): 10 chemical-shift based assignments, quality = 0.781, support = 8.49, residual support = 104.2: HG LEU 115 - HN GLN 116 2.75 +/- 1.00 81.062% * 43.5423% (0.73 8.59 104.20) = 78.385% kept HB3 LEU 115 - HN GLN 116 4.03 +/- 0.40 17.454% * 55.7532% (0.98 8.15 104.20) = 21.611% kept QB ALA 120 - HN GLN 116 6.18 +/- 0.36 1.407% * 0.1014% (0.73 0.02 0.02) = 0.003% QG LYS+ 66 - HN GLN 116 10.44 +/- 0.58 0.055% * 0.0524% (0.38 0.02 0.02) = 0.000% HG LEU 67 - HN GLN 116 15.34 +/- 1.88 0.007% * 0.1396% (1.00 0.02 0.02) = 0.000% HG LEU 40 - HN GLN 116 16.30 +/- 0.53 0.005% * 0.1369% (0.98 0.02 0.02) = 0.000% HB3 LEU 67 - HN GLN 116 15.91 +/- 0.94 0.006% * 0.0311% (0.22 0.02 0.02) = 0.000% HB3 LEU 40 - HN GLN 116 17.79 +/- 0.48 0.003% * 0.0680% (0.49 0.02 0.02) = 0.000% HG LEU 73 - HN GLN 116 20.40 +/- 0.69 0.001% * 0.0791% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN GLN 116 22.66 +/- 1.42 0.001% * 0.0959% (0.69 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.03 A, kept. Peak 624 (0.45, 8.17, 116.99 ppm): 2 chemical-shift based assignments, quality = 0.487, support = 7.61, residual support = 104.2: QD1 LEU 115 - HN GLN 116 3.95 +/- 0.46 99.981% * 99.6305% (0.49 7.61 104.20) = 100.000% kept QG1 VAL 75 - HN GLN 116 16.83 +/- 0.92 0.019% * 0.3695% (0.69 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.08 A, kept. Peak 625 (0.58, 8.17, 116.99 ppm): 9 chemical-shift based assignments, quality = 0.566, support = 10.0, residual support = 104.2: QD2 LEU 115 - HN GLN 116 2.56 +/- 0.37 99.637% * 98.5890% (0.57 10.00 104.20) = 99.999% kept QD2 LEU 63 - HN GLN 116 7.85 +/- 0.86 0.191% * 0.2910% (0.84 0.02 0.02) = 0.001% QD1 LEU 63 - HN GLN 116 7.85 +/- 0.43 0.160% * 0.3124% (0.90 0.02 0.02) = 0.001% QD1 LEU 104 - HN GLN 116 13.32 +/- 0.37 0.007% * 0.1075% (0.31 0.02 0.02) = 0.000% QD1 LEU 73 - HN GLN 116 18.31 +/- 0.45 0.001% * 0.3124% (0.90 0.02 0.02) = 0.000% QG2 VAL 41 - HN GLN 116 16.22 +/- 0.39 0.002% * 0.0969% (0.28 0.02 0.02) = 0.000% QD2 LEU 98 - HN GLN 116 15.75 +/- 0.92 0.002% * 0.0538% (0.15 0.02 0.02) = 0.000% QD2 LEU 80 - HN GLN 116 21.77 +/- 0.75 0.000% * 0.1833% (0.53 0.02 0.02) = 0.000% QD1 LEU 80 - HN GLN 116 21.37 +/- 1.44 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 = 0.721, support = 1.48, residual support = 14.3: QD1 ILE 119 - HN GLN 116 4.48 +/- 0.22 83.636% * 89.4377% (0.73 1.50 14.54) = 98.478% kept HG3 LYS+ 112 - HN GLN 116 6.14 +/- 0.55 15.616% * 7.3265% (0.38 0.24 0.02) = 1.506% kept QG2 VAL 108 - HN GLN 116 10.13 +/- 0.43 0.658% * 1.6467% (1.00 0.02 0.02) = 0.014% HB2 LEU 104 - HN GLN 116 14.01 +/- 0.22 0.091% * 1.5891% (0.97 0.02 0.02) = 0.002% 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 = 2.24: HA LYS+ 112 - HN LEU 115 3.25 +/- 0.13 99.966% * 94.6610% (0.90 0.75 2.24) = 99.999% kept HB2 HIS 122 - HN LEU 115 13.23 +/- 0.37 0.023% * 2.8147% (1.00 0.02 0.02) = 0.001% HB THR 46 - HN LEU 115 15.03 +/- 0.43 0.011% * 2.5243% (0.90 0.02 0.02) = 0.000% 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 = 5.24, residual support = 104.2: HB2 GLN 116 - HN LEU 115 4.54 +/- 0.09 99.068% * 95.8176% (0.22 5.24 104.20) = 99.991% kept HB2 PRO 58 - HN LEU 115 11.46 +/- 0.68 0.424% * 1.3156% (0.80 0.02 0.02) = 0.006% HG2 PRO 52 - HN LEU 115 12.51 +/- 0.63 0.239% * 0.7366% (0.45 0.02 0.02) = 0.002% HB3 PHE 97 - HN LEU 115 12.31 +/- 0.34 0.257% * 0.5604% (0.34 0.02 0.02) = 0.002% HB2 GLU- 100 - HN LEU 115 22.93 +/- 0.51 0.006% * 0.2535% (0.15 0.02 0.02) = 0.000% HB2 GLU- 79 - HN LEU 115 23.57 +/- 0.47 0.005% * 0.2535% (0.15 0.02 0.02) = 0.000% HG3 GLU- 25 - HN LEU 115 32.71 +/- 0.49 0.001% * 1.0628% (0.65 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 1 structures by 0.41 A, kept. Peak 629 (1.99, 8.40, 122.87 ppm): 11 chemical-shift based assignments, quality = 0.794, support = 7.22, residual support = 220.4: O HB2 LEU 115 - HN LEU 115 2.08 +/- 0.07 88.256% * 63.9385% (0.80 7.37 232.47) = 94.438% kept QB GLU- 114 - HN LEU 115 3.21 +/- 0.41 9.438% * 35.2086% (0.69 4.73 16.18) = 5.561% kept HB2 LYS+ 111 - HN LEU 115 3.90 +/- 0.25 2.298% * 0.0334% (0.15 0.02 0.02) = 0.001% HG3 PRO 58 - HN LEU 115 10.23 +/- 0.80 0.007% * 0.1810% (0.84 0.02 0.02) = 0.000% HB2 LEU 67 - HN LEU 115 15.92 +/- 0.94 0.000% * 0.0891% (0.41 0.02 0.02) = 0.000% HG2 PRO 68 - HN LEU 115 20.08 +/- 1.26 0.000% * 0.1810% (0.84 0.02 0.02) = 0.000% HB VAL 18 - HN LEU 115 17.00 +/- 0.73 0.000% * 0.0429% (0.20 0.02 0.02) = 0.000% HB ILE 19 - HN LEU 115 21.54 +/- 0.47 0.000% * 0.1656% (0.76 0.02 0.02) = 0.000% HB2 GLN 17 - HN LEU 115 20.72 +/- 0.61 0.000% * 0.0429% (0.20 0.02 0.02) = 0.000% QB GLU- 15 - HN LEU 115 22.37 +/- 0.87 0.000% * 0.0429% (0.20 0.02 0.02) = 0.000% HB3 GLU- 25 - HN LEU 115 30.92 +/- 0.48 0.000% * 0.0739% (0.34 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 630 (1.46, 8.40, 122.87 ppm): 10 chemical-shift based assignments, quality = 0.879, support = 7.53, residual support = 232.5: O HB3 LEU 115 - HN LEU 115 3.27 +/- 0.21 52.884% * 56.6332% (0.98 7.49 232.47) = 60.023% kept HG LEU 115 - HN LEU 115 3.48 +/- 0.63 46.838% * 42.5881% (0.73 7.60 232.47) = 39.977% kept QB ALA 120 - HN LEU 115 7.93 +/- 0.27 0.242% * 0.1121% (0.73 0.02 0.02) = 0.001% QG LYS+ 66 - HN LEU 115 11.87 +/- 0.63 0.022% * 0.0579% (0.38 0.02 0.02) = 0.000% HG LEU 67 - HN LEU 115 16.18 +/- 1.77 0.004% * 0.1544% (1.00 0.02 0.02) = 0.000% HG LEU 40 - HN LEU 115 16.27 +/- 0.46 0.003% * 0.1513% (0.98 0.02 0.02) = 0.000% HB3 LEU 40 - HN LEU 115 17.90 +/- 0.49 0.002% * 0.0751% (0.49 0.02 0.02) = 0.000% HB3 LEU 67 - HN LEU 115 16.63 +/- 1.03 0.003% * 0.0344% (0.22 0.02 0.02) = 0.000% HG LEU 73 - HN LEU 115 19.66 +/- 0.62 0.001% * 0.0874% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN LEU 115 21.82 +/- 1.52 0.001% * 0.1060% (0.69 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.01 A, kept. Peak 631 (1.14, 8.40, 122.87 ppm): 7 chemical-shift based assignments, quality = 0.526, support = 1.5, residual support = 5.47: QG2 VAL 107 - HN LEU 115 3.02 +/- 0.32 97.789% * 91.8875% (0.53 1.50 5.47) = 99.983% kept HG13 ILE 119 - HN LEU 115 7.63 +/- 0.70 0.505% * 1.6910% (0.73 0.02 9.51) = 0.009% HD3 LYS+ 112 - HN LEU 115 6.51 +/- 0.78 1.655% * 0.3593% (0.15 0.02 2.24) = 0.007% HG2 LYS+ 121 - HN LEU 115 11.36 +/- 0.61 0.043% * 1.7797% (0.76 0.02 0.02) = 0.001% QB ALA 20 - HN LEU 115 18.10 +/- 0.72 0.002% * 2.3236% (1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HN LEU 115 15.50 +/- 0.56 0.006% * 0.3593% (0.15 0.02 0.02) = 0.000% HB3 LEU 31 - HN LEU 115 23.62 +/- 0.75 0.000% * 1.5996% (0.69 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.01 A, kept. Peak 632 (0.61, 8.40, 122.87 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 9.04, residual support = 232.5: QD2 LEU 115 - HN LEU 115 3.69 +/- 0.52 98.282% * 98.8215% (0.65 9.04 232.47) = 99.998% kept QD1 LEU 63 - HN LEU 115 7.64 +/- 0.30 1.553% * 0.1043% (0.31 0.02 0.02) = 0.002% QD1 LEU 104 - HN LEU 115 13.20 +/- 0.46 0.060% * 0.3030% (0.90 0.02 0.02) = 0.000% QG2 ILE 89 - HN LEU 115 12.46 +/- 0.31 0.082% * 0.1152% (0.34 0.02 0.02) = 0.000% QG1 VAL 83 - HN LEU 115 18.82 +/- 0.84 0.007% * 0.3196% (0.95 0.02 0.02) = 0.000% QD1 LEU 73 - HN LEU 115 17.54 +/- 0.54 0.011% * 0.1043% (0.31 0.02 0.02) = 0.000% QD2 LEU 80 - HN LEU 115 20.37 +/- 0.74 0.004% * 0.2321% (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 = 7.38, residual support = 232.5: QD1 LEU 115 - HN LEU 115 3.84 +/- 0.28 99.973% * 99.6807% (0.80 7.38 232.47) = 100.000% kept QG1 VAL 75 - HN LEU 115 15.35 +/- 0.83 0.027% * 0.3193% (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 = 0.559, support = 6.76, residual support = 139.2: O HB ILE 103 - HN ILE 103 2.09 +/- 0.05 91.860% * 38.4796% (0.53 6.74 139.17) = 87.887% kept HG12 ILE 103 - HN ILE 103 3.21 +/- 0.25 8.085% * 60.2573% (0.80 6.93 139.17) = 12.113% kept HB VAL 41 - HN ILE 103 9.77 +/- 1.26 0.013% * 0.1404% (0.65 0.02 0.02) = 0.000% QB LYS+ 106 - HN ILE 103 8.09 +/- 0.38 0.028% * 0.0430% (0.20 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ILE 103 9.25 +/- 0.18 0.012% * 0.0973% (0.45 0.02 3.75) = 0.000% QB LYS+ 33 - HN ILE 103 14.98 +/- 0.53 0.001% * 0.0740% (0.34 0.02 0.02) = 0.000% QB LYS+ 66 - HN ILE 103 17.12 +/- 0.51 0.000% * 0.0973% (0.45 0.02 0.02) = 0.000% HG LEU 123 - HN ILE 103 19.65 +/- 0.53 0.000% * 0.2128% (0.98 0.02 0.02) = 0.000% HG3 PRO 68 - HN ILE 103 20.57 +/- 2.22 0.000% * 0.1229% (0.57 0.02 0.02) = 0.000% HB3 GLN 90 - HN ILE 103 19.28 +/- 0.75 0.000% * 0.0604% (0.28 0.02 0.02) = 0.000% HB3 PRO 52 - HN ILE 103 24.40 +/- 0.38 0.000% * 0.2128% (0.98 0.02 0.02) = 0.000% QB LYS+ 81 - HN ILE 103 19.16 +/- 0.64 0.000% * 0.0483% (0.22 0.02 0.02) = 0.000% HG2 PRO 93 - HN ILE 103 19.91 +/- 0.33 0.000% * 0.0483% (0.22 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ILE 103 27.37 +/- 0.69 0.000% * 0.1057% (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 = 6.23, residual support = 139.2: HG13 ILE 103 - HN ILE 103 4.04 +/- 0.30 99.481% * 98.5453% (0.65 6.23 139.17) = 99.999% kept QG2 VAL 107 - HN ILE 103 13.16 +/- 0.24 0.091% * 0.4845% (0.99 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN ILE 103 13.34 +/- 0.97 0.092% * 0.4717% (0.97 0.02 0.02) = 0.000% HB3 LEU 31 - HN ILE 103 10.93 +/- 0.86 0.306% * 0.0856% (0.18 0.02 0.02) = 0.000% QB ALA 20 - HN ILE 103 18.32 +/- 0.55 0.012% * 0.3162% (0.65 0.02 0.02) = 0.000% HG13 ILE 119 - HN ILE 103 17.39 +/- 0.86 0.018% * 0.0967% (0.20 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.28 A, kept. Peak 636 (0.98, 8.62, 122.05 ppm): 8 chemical-shift based assignments, quality = 0.801, support = 6.08, residual support = 139.2: QG2 ILE 103 - HN ILE 103 3.49 +/- 0.10 41.459% * 70.5709% (1.00 6.31 139.17) = 63.934% kept QD1 ILE 103 - HN ILE 103 3.25 +/- 0.75 57.918% * 28.4938% (0.45 5.68 139.17) = 36.063% kept QD2 LEU 40 - HN ILE 103 7.01 +/- 0.32 0.585% * 0.2159% (0.97 0.02 0.02) = 0.003% QD1 LEU 67 - HN ILE 103 12.99 +/- 1.40 0.018% * 0.2193% (0.98 0.02 0.02) = 0.000% QD2 LEU 71 - HN ILE 103 14.45 +/- 0.36 0.008% * 0.1266% (0.57 0.02 0.02) = 0.000% HB VAL 75 - HN ILE 103 15.57 +/- 0.71 0.005% * 0.0920% (0.41 0.02 0.02) = 0.000% QG2 ILE 119 - HN ILE 103 15.86 +/- 0.44 0.004% * 0.0622% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN ILE 103 19.77 +/- 0.85 0.001% * 0.2193% (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 = 7.45, residual support = 219.5: HG LEU 104 - HN LEU 104 2.88 +/- 0.38 98.705% * 97.6263% (0.45 7.46 219.55) = 99.995% kept HG2 LYS+ 106 - HN LEU 104 6.36 +/- 0.62 1.094% * 0.4013% (0.69 0.02 0.02) = 0.005% HB3 LYS+ 121 - HN LEU 104 8.75 +/- 0.80 0.188% * 0.2619% (0.45 0.02 0.02) = 0.001% HB3 LYS+ 111 - HN LEU 104 15.12 +/- 0.43 0.006% * 0.3307% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN LEU 104 16.90 +/- 1.49 0.003% * 0.5790% (0.99 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN LEU 104 17.38 +/- 0.74 0.003% * 0.3543% (0.61 0.02 0.02) = 0.000% QG LYS+ 81 - HN LEU 104 20.26 +/- 0.50 0.001% * 0.4464% (0.76 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.02 A, kept. Peak 638 (1.00, 9.38, 128.74 ppm): 7 chemical-shift based assignments, quality = 0.281, support = 7.02, residual support = 131.3: O HB2 LEU 104 - HN LEU 104 2.52 +/- 0.15 57.786% * 41.4982% (0.22 7.39 219.55) = 51.002% kept QG2 ILE 103 - HN LEU 104 2.72 +/- 0.33 40.298% * 57.1582% (0.34 6.64 39.41) = 48.988% kept QD2 LEU 40 - HN LEU 104 4.59 +/- 0.44 1.883% * 0.2457% (0.49 0.02 0.02) = 0.010% QD1 LEU 67 - HN LEU 104 10.04 +/- 1.81 0.026% * 0.2263% (0.45 0.02 0.02) = 0.000% QD1 ILE 119 - HN LEU 104 12.23 +/- 0.64 0.004% * 0.2457% (0.49 0.02 0.02) = 0.000% HB VAL 75 - HN LEU 104 14.78 +/- 0.56 0.001% * 0.5002% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN LEU 104 17.77 +/- 0.95 0.000% * 0.1258% (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 = 0.792, support = 7.74, residual support = 203.6: QD2 LEU 104 - HN LEU 104 2.90 +/- 0.61 86.438% * 65.9370% (0.80 7.98 219.55) = 92.561% kept QD1 LEU 98 - HN LEU 104 4.27 +/- 0.54 13.544% * 33.8199% (0.69 4.77 4.54) = 7.439% kept QD1 ILE 19 - HN LEU 104 15.90 +/- 0.83 0.005% * 0.1335% (0.65 0.02 0.02) = 0.000% QG2 VAL 18 - HN LEU 104 13.77 +/- 0.70 0.010% * 0.0459% (0.22 0.02 0.02) = 0.000% QG2 THR 46 - HN LEU 104 16.39 +/- 0.38 0.004% * 0.0637% (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 = 7.29, residual support = 56.6: HB2 PHE 97 - HN ASP- 105 2.13 +/- 0.23 99.283% * 98.7900% (0.69 7.29 56.62) = 99.999% kept QE LYS+ 106 - HN ASP- 105 6.34 +/- 1.05 0.654% * 0.0984% (0.25 0.02 19.29) = 0.001% QE LYS+ 99 - HN ASP- 105 8.13 +/- 0.56 0.040% * 0.3540% (0.90 0.02 0.02) = 0.000% QE LYS+ 102 - HN ASP- 105 9.21 +/- 0.60 0.020% * 0.1623% (0.41 0.02 0.02) = 0.000% QE LYS+ 38 - HN ASP- 105 16.18 +/- 0.66 0.001% * 0.2553% (0.65 0.02 0.02) = 0.000% HB3 PHE 60 - HN ASP- 105 13.03 +/- 0.55 0.002% * 0.0534% (0.14 0.02 0.02) = 0.000% HB3 TRP 27 - HN ASP- 105 17.86 +/- 0.47 0.000% * 0.2866% (0.73 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 = 5.14, residual support = 56.6: HB3 PHE 97 - HN ASP- 105 2.75 +/- 0.55 99.947% * 98.5990% (0.90 5.14 56.62) = 100.000% kept HB2 GLU- 100 - HN ASP- 105 11.28 +/- 0.53 0.040% * 0.4281% (1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HN ASP- 105 14.33 +/- 0.31 0.008% * 0.4196% (0.98 0.02 0.02) = 0.000% HB2 PRO 58 - HN ASP- 105 18.87 +/- 0.27 0.002% * 0.1919% (0.45 0.02 0.02) = 0.000% QG GLN 32 - HN ASP- 105 17.88 +/- 0.63 0.002% * 0.1190% (0.28 0.02 0.02) = 0.000% QG GLU- 79 - HN ASP- 105 21.37 +/- 0.57 0.001% * 0.2424% (0.57 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 642 (2.24, 7.80, 116.22 ppm): 11 chemical-shift based assignments, quality = 0.801, support = 4.68, residual support = 41.4: O HB2 ASP- 105 - HN ASP- 105 3.61 +/- 0.10 99.636% * 97.4563% (0.80 4.68 41.40) = 99.999% kept HG12 ILE 119 - HN ASP- 105 10.73 +/- 0.59 0.154% * 0.3569% (0.69 0.02 0.02) = 0.001% HG2 GLU- 100 - HN ASP- 105 11.81 +/- 0.34 0.085% * 0.2529% (0.49 0.02 0.02) = 0.000% HB2 ASP- 44 - HN ASP- 105 12.58 +/- 0.35 0.058% * 0.1028% (0.20 0.02 0.02) = 0.000% HB3 PHE 72 - HN ASP- 105 13.53 +/- 0.66 0.038% * 0.1445% (0.28 0.02 0.02) = 0.000% HG3 MET 92 - HN ASP- 105 18.85 +/- 0.83 0.005% * 0.5196% (1.00 0.02 0.02) = 0.000% QG GLN 90 - HN ASP- 105 17.11 +/- 0.78 0.010% * 0.1773% (0.34 0.02 0.02) = 0.000% HB2 GLU- 29 - HN ASP- 105 21.63 +/- 0.41 0.002% * 0.5094% (0.98 0.02 0.02) = 0.000% HB3 ASP- 76 - HN ASP- 105 21.13 +/- 0.45 0.003% * 0.2942% (0.57 0.02 0.02) = 0.000% QG GLU- 15 - HN ASP- 105 18.07 +/- 1.57 0.007% * 0.0703% (0.14 0.02 0.02) = 0.000% QG GLU- 14 - HN ASP- 105 22.01 +/- 0.84 0.002% * 0.1157% (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 = 0.769, support = 4.56, residual support = 40.9: O HB3 ASP- 105 - HN ASP- 105 2.63 +/- 0.13 97.515% * 43.5398% (0.76 4.56 41.40) = 97.853% kept QB LYS+ 106 - HN ASP- 105 5.25 +/- 0.20 1.704% * 54.5775% (0.98 4.46 19.29) = 2.144% kept HB ILE 103 - HN ASP- 105 6.05 +/- 0.29 0.766% * 0.1717% (0.69 0.02 3.75) = 0.003% HB3 LYS+ 38 - HN ASP- 105 14.59 +/- 0.49 0.003% * 0.1815% (0.73 0.02 0.02) = 0.000% HB ILE 56 - HN ASP- 105 15.60 +/- 0.51 0.002% * 0.2168% (0.87 0.02 0.02) = 0.000% QB LYS+ 33 - HN ASP- 105 16.59 +/- 0.31 0.002% * 0.2168% (0.87 0.02 0.02) = 0.000% HG3 PRO 68 - HN ASP- 105 16.97 +/- 2.27 0.002% * 0.1617% (0.65 0.02 0.02) = 0.000% HB3 GLN 30 - HN ASP- 105 16.73 +/- 0.46 0.002% * 0.1315% (0.53 0.02 0.02) = 0.000% HB3 GLN 90 - HN ASP- 105 19.02 +/- 0.52 0.001% * 0.2307% (0.92 0.02 0.02) = 0.000% QB LYS+ 81 - HN ASP- 105 20.14 +/- 0.47 0.001% * 0.2412% (0.97 0.02 0.02) = 0.000% HB2 MET 92 - HN ASP- 105 17.44 +/- 0.56 0.001% * 0.0938% (0.38 0.02 0.02) = 0.000% HB3 PRO 58 - HN ASP- 105 17.44 +/- 0.30 0.001% * 0.0556% (0.22 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ASP- 105 22.60 +/- 0.74 0.000% * 0.1815% (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 = 0.489, support = 6.11, residual support = 38.0: HG LEU 104 - HN ASP- 105 4.23 +/- 0.21 77.208% * 51.6337% (0.45 6.57 41.93) = 82.792% kept HG2 LYS+ 106 - HN ASP- 105 5.49 +/- 0.37 17.544% * 47.1826% (0.69 3.92 19.29) = 17.191% kept HB3 LYS+ 121 - HN ASP- 105 6.93 +/- 0.72 5.107% * 0.1572% (0.45 0.02 0.02) = 0.017% HB3 LYS+ 111 - HN ASP- 105 12.92 +/- 0.36 0.099% * 0.1985% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN ASP- 105 18.30 +/- 1.51 0.014% * 0.3475% (0.99 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN ASP- 105 16.73 +/- 0.76 0.022% * 0.2126% (0.61 0.02 0.02) = 0.000% QG LYS+ 81 - HN ASP- 105 20.43 +/- 0.50 0.007% * 0.2679% (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 = 6.17, residual support = 38.1: HB2 LEU 104 - HN ASP- 105 2.31 +/- 0.20 84.969% * 58.7213% (0.22 6.54 41.93) = 89.966% kept QG2 ILE 103 - HN ASP- 105 3.27 +/- 0.25 14.212% * 39.1305% (0.34 2.84 3.75) = 10.028% kept QD2 LEU 40 - HN ASP- 105 5.20 +/- 0.43 0.775% * 0.3927% (0.49 0.02 0.02) = 0.005% QD1 LEU 67 - HN ASP- 105 9.63 +/- 1.94 0.032% * 0.3617% (0.45 0.02 0.02) = 0.000% QD1 ILE 119 - HN ASP- 105 10.57 +/- 0.68 0.010% * 0.3927% (0.49 0.02 0.02) = 0.000% HB VAL 75 - HN ASP- 105 14.82 +/- 0.62 0.001% * 0.7997% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN ASP- 105 17.38 +/- 1.01 0.001% * 0.2012% (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 = 3.74, residual support = 19.3: HB2 ASP- 105 - HN LYS+ 106 2.52 +/- 0.07 99.900% * 97.7749% (0.98 3.74 19.29) = 100.000% kept HB2 MET 96 - HN LYS+ 106 8.52 +/- 0.31 0.069% * 0.1646% (0.31 0.02 2.17) = 0.000% HG12 ILE 119 - HN LYS+ 106 10.14 +/- 0.45 0.026% * 0.2193% (0.41 0.02 0.02) = 0.000% HG3 MET 92 - HN LYS+ 106 15.49 +/- 0.94 0.002% * 0.4784% (0.90 0.02 0.02) = 0.000% HG2 GLU- 100 - HN LYS+ 106 16.19 +/- 0.35 0.001% * 0.4077% (0.76 0.02 0.02) = 0.000% QG GLN 90 - HN LYS+ 106 15.48 +/- 1.15 0.002% * 0.0823% (0.15 0.02 0.02) = 0.000% HB3 ASP- 76 - HN LYS+ 106 20.72 +/- 0.45 0.000% * 0.4456% (0.84 0.02 0.02) = 0.000% HB2 GLU- 29 - HN LYS+ 106 24.13 +/- 0.47 0.000% * 0.4272% (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 = 0.954, support = 5.2, residual support = 121.5: O QB LYS+ 106 - HN LYS+ 106 3.08 +/- 0.27 79.429% * 63.7989% (0.98 5.40 135.58) = 87.916% kept HB3 ASP- 105 - HN LYS+ 106 3.91 +/- 0.06 20.254% * 34.3867% (0.76 3.74 19.29) = 12.083% kept HB ILE 103 - HN LYS+ 106 8.01 +/- 0.31 0.278% * 0.1654% (0.69 0.02 0.02) = 0.001% HB ILE 56 - HN LYS+ 106 13.16 +/- 0.63 0.015% * 0.2089% (0.87 0.02 0.02) = 0.000% HB2 MET 92 - HN LYS+ 106 14.18 +/- 0.63 0.009% * 0.0904% (0.38 0.02 0.02) = 0.000% HB3 GLN 90 - HN LYS+ 106 17.06 +/- 0.54 0.003% * 0.2223% (0.92 0.02 0.02) = 0.000% QB LYS+ 81 - HN LYS+ 106 19.38 +/- 0.47 0.001% * 0.2324% (0.97 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LYS+ 106 18.94 +/- 0.49 0.002% * 0.1749% (0.73 0.02 0.02) = 0.000% QB LYS+ 33 - HN LYS+ 106 19.67 +/- 0.27 0.001% * 0.2089% (0.87 0.02 0.02) = 0.000% HG3 PRO 68 - HN LYS+ 106 19.88 +/- 2.08 0.002% * 0.1558% (0.65 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LYS+ 106 20.29 +/- 0.95 0.001% * 0.1749% (0.73 0.02 0.02) = 0.000% HB3 PRO 58 - HN LYS+ 106 16.56 +/- 0.36 0.004% * 0.0536% (0.22 0.02 0.02) = 0.000% HB3 GLN 30 - HN LYS+ 106 19.24 +/- 0.41 0.001% * 0.1267% (0.53 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 = 2.57, residual support = 2.73: QG2 THR 118 - HN LYS+ 106 4.69 +/- 0.25 100.000% *100.0000% (0.53 2.57 2.73) = 100.000% kept Distance limit 4.50 A violated in 0 structures by 0.22 A, kept. Peak 651 (3.20, 9.57, 125.50 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 2.31, residual support = 45.5: HB2 PHE 95 - HN VAL 107 2.14 +/- 0.25 100.000% *100.0000% (1.00 2.31 45.46) = 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 +/- 0.04 99.979% * 98.4307% (0.99 3.33 55.05) = 100.000% kept HB3 PHE 45 - HN VAL 107 10.47 +/- 0.24 0.012% * 0.4093% (0.69 0.02 0.02) = 0.000% QE LYS+ 112 - HN VAL 107 11.18 +/- 0.50 0.008% * 0.4093% (0.69 0.02 0.02) = 0.000% QG GLN 32 - HN VAL 107 20.31 +/- 0.72 0.000% * 0.4093% (0.69 0.02 0.02) = 0.000% QG GLU- 79 - HN VAL 107 18.61 +/- 0.41 0.000% * 0.2236% (0.38 0.02 0.02) = 0.000% HG2 GLU- 29 - HN VAL 107 24.20 +/- 0.45 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 3.32 +/- 0.05 96.992% * 95.1080% (0.53 4.88 25.38) = 99.992% kept HB3 ASP- 105 - HN VAL 107 6.10 +/- 0.13 2.554% * 0.1848% (0.25 0.02 0.02) = 0.005% HB ILE 56 - HN VAL 107 9.47 +/- 0.67 0.199% * 0.6841% (0.92 0.02 0.02) = 0.001% HB2 MET 92 - HN VAL 107 11.25 +/- 0.50 0.068% * 0.6646% (0.90 0.02 0.02) = 0.000% HB ILE 103 - HN VAL 107 10.11 +/- 0.40 0.127% * 0.1467% (0.20 0.02 0.02) = 0.000% HB3 PRO 58 - HN VAL 107 13.47 +/- 0.41 0.022% * 0.5381% (0.73 0.02 0.02) = 0.000% HB3 GLN 90 - HN VAL 107 14.60 +/- 0.43 0.014% * 0.3047% (0.41 0.02 0.02) = 0.000% HB3 GLN 30 - HN VAL 107 17.44 +/- 0.35 0.005% * 0.7264% (0.98 0.02 0.02) = 0.000% QB LYS+ 81 - HN VAL 107 17.18 +/- 0.31 0.005% * 0.3607% (0.49 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN VAL 107 20.02 +/- 0.42 0.002% * 0.7345% (0.99 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN VAL 107 16.49 +/- 0.83 0.007% * 0.1650% (0.22 0.02 0.02) = 0.000% QB LYS+ 33 - HN VAL 107 18.72 +/- 0.24 0.003% * 0.2528% (0.34 0.02 0.02) = 0.000% HG3 PRO 68 - HN VAL 107 18.95 +/- 1.62 0.003% * 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 3.02 +/- 0.10 99.762% * 89.8524% (0.20 3.52 55.05) = 99.995% kept HG13 ILE 119 - HN VAL 107 9.17 +/- 0.88 0.156% * 2.5540% (0.99 0.02 0.02) = 0.004% HG2 LYS+ 121 - HN VAL 107 10.73 +/- 0.49 0.054% * 0.6425% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN VAL 107 13.36 +/- 0.76 0.014% * 1.5629% (0.61 0.02 0.02) = 0.000% QB ALA 20 - HN VAL 107 14.94 +/- 0.63 0.007% * 1.5629% (0.61 0.02 0.02) = 0.000% HB3 LEU 31 - HN VAL 107 16.62 +/- 0.53 0.004% * 2.5711% (1.00 0.02 0.02) = 0.000% QG1 VAL 24 - HN VAL 107 17.71 +/- 1.08 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 2.98 +/- 0.46 99.687% * 96.9662% (0.95 3.76 60.31) = 99.999% kept HB2 PRO 93 - HN VAL 108 8.87 +/- 0.38 0.213% * 0.5156% (0.95 0.02 0.02) = 0.001% HB ILE 119 - HN VAL 108 11.84 +/- 0.46 0.036% * 0.4165% (0.76 0.02 0.02) = 0.000% HG3 PRO 52 - HN VAL 108 11.72 +/- 0.28 0.038% * 0.0954% (0.18 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN VAL 108 15.96 +/- 0.48 0.006% * 0.5342% (0.98 0.02 0.02) = 0.000% HG2 PRO 58 - HN VAL 108 13.49 +/- 0.66 0.016% * 0.0954% (0.18 0.02 0.02) = 0.000% HB2 GLN 30 - HN VAL 108 21.09 +/- 0.53 0.001% * 0.4165% (0.76 0.02 0.02) = 0.000% HB3 GLU- 100 - HN VAL 108 21.90 +/- 0.24 0.001% * 0.3744% (0.69 0.02 0.02) = 0.000% HG3 GLN 30 - HN VAL 108 23.19 +/- 0.63 0.001% * 0.2443% (0.45 0.02 0.02) = 0.000% HB3 PRO 68 - HN VAL 108 23.15 +/- 0.66 0.001% * 0.0841% (0.15 0.02 0.02) = 0.000% HB2 GLU- 14 - HN VAL 108 29.01 +/- 1.20 0.000% * 0.1213% (0.22 0.02 0.02) = 0.000% HG2 MET 11 - HN VAL 108 36.19 +/- 2.78 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 3.25 +/- 0.09 99.883% * 91.5327% (0.28 2.97 9.35) = 99.998% kept HG13 ILE 119 - HN VAL 108 11.70 +/- 0.84 0.052% * 2.1002% (0.95 0.02 0.02) = 0.001% HG2 LYS+ 121 - HN VAL 108 13.19 +/- 0.33 0.023% * 1.0807% (0.49 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN VAL 108 12.54 +/- 0.59 0.032% * 0.7573% (0.34 0.02 0.02) = 0.000% QB ALA 20 - HN VAL 108 17.09 +/- 0.64 0.005% * 1.9259% (0.87 0.02 0.02) = 0.000% HB3 LEU 31 - HN VAL 108 19.97 +/- 0.48 0.002% * 2.0495% (0.92 0.02 0.02) = 0.000% QG1 VAL 24 - HN VAL 108 19.21 +/- 1.26 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 4.02 +/- 0.08 99.602% * 8.8393% (0.25 0.02 9.35) = 98.789% kept HG LEU 63 - HN VAL 108 11.84 +/- 0.65 0.165% * 34.2108% (0.97 0.02 0.02) = 0.632% HG3 LYS+ 112 - HN VAL 108 11.33 +/- 0.77 0.223% * 21.5009% (0.61 0.02 0.02) = 0.539% QG2 VAL 24 - HN VAL 108 18.67 +/- 0.44 0.010% * 35.4490% (1.00 0.02 0.02) = 0.040% Distance limit 3.37 A violated in 14 structures by 0.64 A, eliminated. Peak unassigned. Peak 659 (3.73, 9.10, 128.88 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 4.64, residual support = 26.7: O HA VAL 75 - HN ASP- 76 2.23 +/- 0.04 99.998% * 98.7018% (0.69 4.64 26.65) = 100.000% kept HA ALA 61 - HN ASP- 76 14.02 +/- 0.42 0.002% * 0.4253% (0.69 0.02 0.02) = 0.000% HD3 PRO 58 - HN ASP- 76 16.60 +/- 0.55 0.001% * 0.5715% (0.92 0.02 0.02) = 0.000% HD2 PRO 68 - HN ASP- 76 22.10 +/- 0.91 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 = 3.7, residual support = 36.0: O HB2 ASP- 76 - HN ASP- 76 2.41 +/- 0.29 99.463% * 98.7676% (1.00 3.70 36.03) = 99.998% kept HB2 ASP- 78 - HN ASP- 76 6.03 +/- 0.22 0.532% * 0.3881% (0.73 0.02 5.12) = 0.002% HB2 ASN 28 - HN ASP- 76 14.03 +/- 0.41 0.003% * 0.0825% (0.15 0.02 0.02) = 0.000% QE LYS+ 33 - HN ASP- 76 16.67 +/- 1.21 0.001% * 0.1190% (0.22 0.02 0.02) = 0.000% HB2 ASN 69 - HN ASP- 76 23.23 +/- 0.50 0.000% * 0.5239% (0.98 0.02 0.02) = 0.000% QE LYS+ 66 - HN ASP- 76 20.71 +/- 1.03 0.000% * 0.1190% (0.22 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 661 (2.25, 9.10, 128.88 ppm): 11 chemical-shift based assignments, quality = 0.278, support = 3.72, residual support = 36.0: O HB3 ASP- 76 - HN ASP- 76 3.14 +/- 0.27 99.171% * 89.6613% (0.28 3.72 36.03) = 99.990% kept QG GLN 90 - HN ASP- 76 8.63 +/- 1.95 0.538% * 1.1225% (0.65 0.02 0.02) = 0.007% HB2 ASP- 44 - HN ASP- 76 8.87 +/- 0.38 0.224% * 0.7780% (0.45 0.02 0.02) = 0.002% HB2 GLU- 29 - HN ASP- 76 13.64 +/- 0.70 0.016% * 1.6415% (0.95 0.02 0.02) = 0.000% HB3 PHE 72 - HN ASP- 76 12.70 +/- 0.61 0.027% * 0.9824% (0.57 0.02 0.02) = 0.000% HG3 MET 92 - HN ASP- 76 15.26 +/- 0.85 0.009% * 1.5052% (0.87 0.02 0.02) = 0.000% QG GLU- 14 - HN ASP- 76 16.64 +/- 1.52 0.006% * 0.8446% (0.49 0.02 0.02) = 0.000% HG12 ILE 119 - HN ASP- 76 19.33 +/- 0.90 0.002% * 1.6415% (0.95 0.02 0.02) = 0.000% QG GLU- 15 - HN ASP- 76 17.43 +/- 1.06 0.004% * 0.5919% (0.34 0.02 0.02) = 0.000% HB2 ASP- 105 - HN ASP- 76 19.64 +/- 0.29 0.002% * 0.8446% (0.49 0.02 0.02) = 0.000% HG2 GLU- 100 - HN ASP- 76 23.43 +/- 0.62 0.001% * 0.3863% (0.22 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.02 A, kept. Peak 662 (0.45, 9.10, 128.88 ppm): 2 chemical-shift based assignments, quality = 0.687, support = 4.97, residual support = 26.7: QG1 VAL 75 - HN ASP- 76 2.90 +/- 0.55 99.993% * 99.7156% (0.69 4.97 26.65) = 100.000% kept QD1 LEU 115 - HN ASP- 76 15.58 +/- 0.69 0.007% * 0.2844% (0.49 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.04 A, kept. Peak 663 (0.13, 9.10, 128.88 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 4.64, residual support = 26.7: QG2 VAL 75 - HN ASP- 76 3.70 +/- 0.17 99.909% * 99.6073% (0.98 4.64 26.65) = 100.000% kept QG2 VAL 42 - HN ASP- 76 12.32 +/- 1.22 0.091% * 0.3927% (0.90 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 664 (3.69, 8.60, 114.88 ppm): 6 chemical-shift based assignments, quality = 0.427, support = 2.2, residual support = 9.37: O HA2 GLY 109 - HN GLY 109 2.88 +/- 0.19 99.942% * 94.2643% (0.43 2.20 9.37) = 99.999% kept HA ALA 84 - HN GLY 109 11.87 +/- 0.43 0.022% * 1.1542% (0.58 0.02 0.02) = 0.000% HA THR 118 - HN GLY 109 12.73 +/- 0.12 0.014% * 1.3100% (0.65 0.02 0.02) = 0.000% HA ILE 119 - HN GLY 109 13.99 +/- 0.39 0.008% * 1.4575% (0.73 0.02 0.02) = 0.000% HB2 TRP 49 - HN GLY 109 13.90 +/- 0.52 0.008% * 1.3941% (0.70 0.02 0.02) = 0.000% HA VAL 75 - HN GLY 109 15.06 +/- 0.38 0.005% * 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 = 0.694, support = 0.0199, residual support = 0.0199: HG3 LYS+ 111 - HN GLY 109 5.73 +/- 0.22 93.016% * 20.3763% (0.70 0.02 0.02) = 94.085% kept HG12 ILE 89 - HN GLY 109 9.52 +/- 0.59 4.957% * 21.3024% (0.73 0.02 0.02) = 5.242% kept HD2 LYS+ 112 - HN GLY 109 12.06 +/- 1.37 1.461% * 4.3683% (0.15 0.02 0.02) = 0.317% HG2 LYS+ 74 - HN GLY 109 14.07 +/- 0.55 0.446% * 13.3882% (0.46 0.02 0.02) = 0.296% HG3 LYS+ 99 - HN GLY 109 21.36 +/- 0.45 0.036% * 12.4970% (0.43 0.02 0.02) = 0.022% HG LEU 71 - HN GLY 109 22.77 +/- 0.89 0.025% * 14.2794% (0.49 0.02 0.02) = 0.018% HG13 ILE 19 - HN GLY 109 22.30 +/- 0.39 0.028% * 8.2844% (0.28 0.02 0.02) = 0.011% HB3 LEU 71 - HN GLY 109 21.90 +/- 0.68 0.031% * 5.5041% (0.19 0.02 0.02) = 0.008% Distance limit 4.44 A violated in 19 structures by 1.24 A, eliminated. Peak unassigned. Peak 667 (0.90, 8.60, 114.88 ppm): 4 chemical-shift based assignments, quality = 0.655, support = 3.09, residual support = 7.68: QG1 VAL 108 - HN GLY 109 2.36 +/- 0.10 99.996% * 98.9381% (0.65 3.09 7.68) = 100.000% kept QD1 LEU 40 - HN GLY 109 14.95 +/- 0.33 0.002% * 0.5069% (0.52 0.02 0.02) = 0.000% HB3 LEU 63 - HN GLY 109 14.40 +/- 0.46 0.002% * 0.2517% (0.26 0.02 0.02) = 0.000% QD2 LEU 67 - HN GLY 109 17.33 +/- 0.98 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 3.48 +/- 0.14 99.831% * 94.6390% (0.57 2.37 6.20) = 99.998% kept HA THR 118 - HN ALA 110 12.23 +/- 0.25 0.054% * 1.2244% (0.87 0.02 0.02) = 0.001% HA ILE 119 - HN ALA 110 13.02 +/- 0.42 0.038% * 1.3623% (0.97 0.02 0.02) = 0.001% HB2 TRP 49 - HN ALA 110 13.63 +/- 0.52 0.029% * 1.3031% (0.92 0.02 0.02) = 0.000% HA ALA 84 - HN ALA 110 13.28 +/- 0.41 0.034% * 1.0788% (0.76 0.02 0.02) = 0.000% HA VAL 75 - HN ALA 110 15.47 +/- 0.38 0.014% * 0.3925% (0.28 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.27 A, kept. Peak 669 (1.84, 8.75, 122.21 ppm): 14 chemical-shift based assignments, quality = 0.223, support = 0.75, residual support = 6.68: HG2 PRO 93 - HN ALA 110 2.34 +/- 0.46 99.441% * 54.6666% (0.22 0.75 6.69) = 99.944% kept HB3 PRO 52 - HN ALA 110 6.26 +/- 0.45 0.440% * 6.4182% (0.98 0.02 0.02) = 0.052% QB LYS+ 106 - HN ALA 110 8.43 +/- 0.14 0.083% * 1.2958% (0.20 0.02 0.02) = 0.002% HG2 ARG+ 54 - HN ALA 110 10.80 +/- 1.18 0.014% * 3.1872% (0.49 0.02 0.02) = 0.001% HB3 ASP- 105 - HN ALA 110 13.05 +/- 0.20 0.006% * 2.9356% (0.45 0.02 0.02) = 0.000% HB3 GLN 90 - HN ALA 110 12.84 +/- 0.89 0.008% * 1.8205% (0.28 0.02 0.02) = 0.000% HG12 ILE 103 - HN ALA 110 16.02 +/- 0.72 0.002% * 5.2431% (0.80 0.02 0.02) = 0.000% HG LEU 123 - HN ALA 110 17.77 +/- 0.60 0.001% * 6.4182% (0.98 0.02 0.02) = 0.000% QB LYS+ 66 - HN ALA 110 15.57 +/- 0.52 0.002% * 2.9356% (0.45 0.02 0.02) = 0.000% HB ILE 103 - HN ALA 110 16.80 +/- 0.51 0.001% * 3.4450% (0.53 0.02 0.02) = 0.000% HB VAL 41 - HN ALA 110 19.16 +/- 0.74 0.001% * 4.2358% (0.65 0.02 0.02) = 0.000% QB LYS+ 81 - HN ALA 110 16.64 +/- 0.43 0.001% * 1.4578% (0.22 0.02 0.02) = 0.000% HG3 PRO 68 - HN ALA 110 23.65 +/- 1.12 0.000% * 3.7071% (0.57 0.02 0.02) = 0.000% QB LYS+ 33 - HN ALA 110 23.46 +/- 0.30 0.000% * 2.2335% (0.34 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 670 (1.44, 8.75, 122.21 ppm): 12 chemical-shift based assignments, quality = 0.687, support = 2.12, residual support = 9.58: O QB ALA 110 - HN ALA 110 2.68 +/- 0.06 99.537% * 90.9426% (0.69 2.12 9.58) = 99.997% kept HB3 LEU 115 - HN ALA 110 6.94 +/- 0.81 0.442% * 0.5135% (0.41 0.02 0.02) = 0.003% QB ALA 61 - HN ALA 110 12.07 +/- 0.28 0.012% * 1.1201% (0.90 0.02 0.02) = 0.000% QG LYS+ 66 - HN ALA 110 15.61 +/- 0.71 0.003% * 1.2379% (0.99 0.02 0.02) = 0.000% HG LEU 73 - HN ALA 110 18.45 +/- 0.42 0.001% * 1.1201% (0.90 0.02 0.02) = 0.000% HB3 LEU 67 - HN ALA 110 19.38 +/- 0.97 0.001% * 1.2242% (0.98 0.02 0.02) = 0.000% HG LEU 80 - HN ALA 110 18.65 +/- 1.13 0.001% * 0.9069% (0.73 0.02 0.02) = 0.000% HG LEU 40 - HN ALA 110 18.36 +/- 0.54 0.001% * 0.5135% (0.41 0.02 0.02) = 0.000% HB2 LEU 80 - HN ALA 110 18.01 +/- 1.23 0.001% * 0.2781% (0.22 0.02 0.02) = 0.000% HG LEU 67 - HN ALA 110 19.21 +/- 1.34 0.001% * 0.3855% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ALA 110 22.69 +/- 1.34 0.000% * 1.0001% (0.80 0.02 0.02) = 0.000% HG12 ILE 19 - HN ALA 110 22.15 +/- 0.75 0.000% * 0.7575% (0.61 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 = 314.9: O HB2 LYS+ 111 - HN LYS+ 111 3.52 +/- 0.08 73.345% * 98.2132% (1.00 7.06 315.08) = 99.946% kept QB GLU- 114 - HN LYS+ 111 4.30 +/- 0.55 26.528% * 0.1467% (0.53 0.02 5.35) = 0.054% HB ILE 119 - HN LYS+ 111 10.44 +/- 0.59 0.120% * 0.0695% (0.25 0.02 0.02) = 0.000% HB2 GLN 17 - HN LYS+ 111 21.35 +/- 0.45 0.002% * 0.2733% (0.98 0.02 0.02) = 0.000% HB3 PRO 68 - HN LYS+ 111 23.16 +/- 0.62 0.001% * 0.2501% (0.90 0.02 0.02) = 0.000% QB GLU- 15 - HN LYS+ 111 23.63 +/- 0.76 0.001% * 0.2733% (0.98 0.02 0.02) = 0.000% HB ILE 19 - HN LYS+ 111 21.51 +/- 0.37 0.001% * 0.1250% (0.45 0.02 0.02) = 0.000% HG2 PRO 68 - HN LYS+ 111 22.70 +/- 1.01 0.001% * 0.1047% (0.38 0.02 0.02) = 0.000% HG3 GLN 30 - HN LYS+ 111 25.22 +/- 0.67 0.001% * 0.1467% (0.53 0.02 0.02) = 0.000% HB2 GLN 30 - HN LYS+ 111 23.30 +/- 0.48 0.001% * 0.0695% (0.25 0.02 0.02) = 0.000% HB3 GLU- 25 - HN LYS+ 111 29.46 +/- 0.36 0.000% * 0.2419% (0.87 0.02 0.02) = 0.000% HB3 GLU- 100 - HN LYS+ 111 25.43 +/- 0.24 0.001% * 0.0861% (0.31 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.05 A, kept. Peak 672 (1.52, 7.58, 125.75 ppm): 9 chemical-shift based assignments, quality = 0.923, support = 5.39, residual support = 315.1: O HB3 LYS+ 111 - HN LYS+ 111 2.29 +/- 0.13 99.988% * 98.0422% (0.92 5.39 315.08) = 100.000% kept HB3 LYS+ 121 - HN LYS+ 111 13.54 +/- 0.43 0.003% * 0.3864% (0.98 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN LYS+ 111 12.33 +/- 0.88 0.005% * 0.1621% (0.41 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN LYS+ 111 14.50 +/- 0.53 0.002% * 0.3536% (0.90 0.02 0.02) = 0.000% QD LYS+ 66 - HN LYS+ 111 15.44 +/- 1.20 0.001% * 0.3157% (0.80 0.02 0.02) = 0.000% HG LEU 104 - HN LYS+ 111 17.31 +/- 0.30 0.001% * 0.3864% (0.98 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN LYS+ 111 17.95 +/- 0.76 0.000% * 0.1345% (0.34 0.02 0.02) = 0.000% QG2 THR 26 - HN LYS+ 111 20.51 +/- 0.34 0.000% * 0.1096% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN LYS+ 111 26.62 +/- 1.39 0.000% * 0.1096% (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 = 315.1: HG3 LYS+ 111 - HN LYS+ 111 3.24 +/- 0.18 99.262% * 98.8208% (0.92 6.55 315.08) = 99.999% kept HD2 LYS+ 112 - HN LYS+ 111 8.09 +/- 1.21 0.704% * 0.0647% (0.20 0.02 26.66) = 0.000% HG12 ILE 89 - HN LYS+ 111 13.40 +/- 0.62 0.022% * 0.3155% (0.97 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN LYS+ 111 15.69 +/- 0.68 0.009% * 0.1983% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN LYS+ 111 21.14 +/- 0.48 0.001% * 0.1851% (0.57 0.02 0.02) = 0.000% HG LEU 71 - HN LYS+ 111 23.41 +/- 0.86 0.001% * 0.2115% (0.65 0.02 0.02) = 0.000% HG13 ILE 19 - HN LYS+ 111 23.16 +/- 0.32 0.001% * 0.1227% (0.38 0.02 0.02) = 0.000% HB3 LEU 71 - HN LYS+ 111 22.44 +/- 0.50 0.001% * 0.0815% (0.25 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.05 A, kept. Peak 674 (0.80, 7.58, 125.75 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 2.29, residual support = 2.29: QD1 ILE 56 - HN LYS+ 111 3.33 +/- 0.37 99.950% * 97.6189% (0.76 2.29 2.29) = 100.000% kept HG3 LYS+ 121 - HN LYS+ 111 13.96 +/- 0.45 0.022% * 1.0768% (0.97 0.02 0.02) = 0.000% QD2 LEU 123 - HN LYS+ 111 14.68 +/- 0.34 0.016% * 0.3806% (0.34 0.02 0.02) = 0.000% QD2 LEU 73 - HN LYS+ 111 15.98 +/- 1.27 0.011% * 0.5431% (0.49 0.02 0.02) = 0.000% HG LEU 31 - HN LYS+ 111 22.46 +/- 0.51 0.001% * 0.3806% (0.34 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.02 A, kept. Peak 675 (3.46, 8.49, 124.18 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 5.82, residual support = 237.9: O HA LYS+ 112 - HN LYS+ 112 2.78 +/- 0.03 99.995% * 99.5280% (0.87 5.82 237.91) = 100.000% kept HB THR 46 - HN LYS+ 112 15.32 +/- 0.41 0.004% * 0.1345% (0.34 0.02 0.02) = 0.000% HB2 HIS 122 - HN LYS+ 112 17.37 +/- 0.39 0.002% * 0.2392% (0.61 0.02 0.02) = 0.000% HB2 HIS 22 - HN LYS+ 112 26.30 +/- 0.96 0.000% * 0.0983% (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 = 7.2, residual support = 26.7: HB2 LYS+ 111 - HN LYS+ 112 3.85 +/- 0.08 89.340% * 97.8918% (0.87 7.20 26.66) = 99.989% kept QB GLU- 114 - HN LYS+ 112 5.71 +/- 0.53 10.044% * 0.0872% (0.28 0.02 0.57) = 0.010% HB ILE 119 - HN LYS+ 112 10.14 +/- 0.44 0.281% * 0.1526% (0.49 0.02 0.02) = 0.000% HB VAL 108 - HN LYS+ 112 11.10 +/- 0.35 0.160% * 0.0872% (0.28 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN LYS+ 112 11.06 +/- 0.42 0.165% * 0.0698% (0.22 0.02 0.02) = 0.000% HB2 GLN 17 - HN LYS+ 112 22.73 +/- 0.54 0.002% * 0.2510% (0.80 0.02 0.02) = 0.000% HB3 PRO 68 - HN LYS+ 112 23.94 +/- 0.78 0.002% * 0.3135% (1.00 0.02 0.02) = 0.000% QB GLU- 15 - HN LYS+ 112 25.03 +/- 0.75 0.001% * 0.2510% (0.80 0.02 0.02) = 0.000% HG3 GLN 30 - HN LYS+ 112 28.33 +/- 0.66 0.001% * 0.2510% (0.80 0.02 0.02) = 0.000% HB2 GLN 30 - HN LYS+ 112 26.43 +/- 0.44 0.001% * 0.1526% (0.49 0.02 0.02) = 0.000% HB ILE 19 - HN LYS+ 112 24.10 +/- 0.31 0.001% * 0.0698% (0.22 0.02 0.02) = 0.000% HB3 GLU- 100 - HN LYS+ 112 28.30 +/- 0.27 0.001% * 0.1775% (0.57 0.02 0.02) = 0.000% HG2 PRO 68 - HN LYS+ 112 23.46 +/- 1.08 0.002% * 0.0549% (0.18 0.02 0.02) = 0.000% HB3 GLU- 25 - HN LYS+ 112 33.06 +/- 0.36 0.000% * 0.1901% (0.61 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 677 (1.39, 8.49, 124.18 ppm): 13 chemical-shift based assignments, quality = 0.764, support = 5.79, residual support = 237.9: O HB2 LYS+ 112 - HN LYS+ 112 2.30 +/- 0.53 99.908% * 96.5289% (0.76 5.79 237.91) = 100.000% kept HB3 PRO 93 - HN LYS+ 112 8.75 +/- 0.36 0.080% * 0.0673% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LYS+ 112 15.22 +/- 0.31 0.003% * 0.2821% (0.65 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN LYS+ 112 13.98 +/- 1.07 0.005% * 0.1636% (0.38 0.02 0.02) = 0.000% HB VAL 42 - HN LYS+ 112 17.68 +/- 0.32 0.001% * 0.4025% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LYS+ 112 18.26 +/- 0.99 0.001% * 0.4025% (0.92 0.02 0.02) = 0.000% QB LEU 98 - HN LYS+ 112 19.38 +/- 0.35 0.001% * 0.2995% (0.69 0.02 0.02) = 0.000% HB3 LEU 73 - HN LYS+ 112 22.72 +/- 0.49 0.000% * 0.3782% (0.87 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LYS+ 112 20.38 +/- 0.47 0.001% * 0.1793% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LYS+ 112 26.05 +/- 1.05 0.000% * 0.3642% (0.84 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LYS+ 112 30.03 +/- 0.63 0.000% * 0.4208% (0.97 0.02 0.02) = 0.000% HB2 LEU 80 - HN LYS+ 112 24.29 +/- 1.31 0.000% * 0.1087% (0.25 0.02 0.02) = 0.000% QB ALA 12 - HN LYS+ 112 30.22 +/- 1.02 0.000% * 0.4025% (0.92 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.06 A, kept. Peak 678 (1.18, 8.49, 124.18 ppm): 6 chemical-shift based assignments, quality = 0.831, support = 6.0, residual support = 237.9: O HB3 LYS+ 112 - HN LYS+ 112 3.23 +/- 0.28 73.848% * 61.5418% (0.90 5.87 237.91) = 84.005% kept HD2 LYS+ 112 - HN LYS+ 112 4.58 +/- 1.37 22.785% * 37.9711% (0.49 6.67 237.91) = 15.992% kept QG2 VAL 107 - HN LYS+ 112 5.58 +/- 0.13 3.317% * 0.0463% (0.20 0.02 0.02) = 0.003% QG2 THR 94 - HN LYS+ 112 11.24 +/- 0.29 0.047% * 0.2028% (0.87 0.02 0.02) = 0.000% HG13 ILE 103 - HN LYS+ 112 19.05 +/- 0.68 0.002% * 0.1418% (0.61 0.02 0.02) = 0.000% HB3 LEU 71 - HN LYS+ 112 25.02 +/- 0.41 0.000% * 0.0961% (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 = 6.34, residual support = 237.9: HG2 LYS+ 112 - HN LYS+ 112 3.57 +/- 0.34 99.850% * 98.2078% (0.34 6.34 237.91) = 99.999% kept QB ALA 47 - HN LYS+ 112 12.23 +/- 0.63 0.078% * 0.7268% (0.80 0.02 0.02) = 0.001% QG1 VAL 42 - HN LYS+ 112 12.86 +/- 0.24 0.055% * 0.6235% (0.69 0.02 0.02) = 0.000% QB ALA 64 - HN LYS+ 112 15.39 +/- 0.47 0.017% * 0.4418% (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 = 8.57: QD1 ILE 56 - HN LYS+ 112 3.84 +/- 0.21 99.920% * 96.8850% (0.76 1.74 8.57) = 99.999% kept HG3 LYS+ 121 - HN LYS+ 112 15.39 +/- 0.45 0.026% * 1.4087% (0.97 0.02 0.02) = 0.000% QD2 LEU 123 - HN LYS+ 112 14.09 +/- 0.32 0.044% * 0.4979% (0.34 0.02 0.02) = 0.000% QD2 LEU 73 - HN LYS+ 112 18.46 +/- 1.12 0.009% * 0.7105% (0.49 0.02 0.02) = 0.000% HG LEU 31 - HN LYS+ 112 26.11 +/- 0.58 0.001% * 0.4979% (0.34 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.09 A, kept. Peak 682 (1.06, 8.49, 124.18 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 6.03, residual support = 237.9: HG3 LYS+ 112 - HN LYS+ 112 3.30 +/- 0.45 99.761% * 99.2293% (0.87 6.03 237.91) = 100.000% kept HG LEU 63 - HN LYS+ 112 12.94 +/- 0.86 0.036% * 0.3719% (0.98 0.02 0.02) = 0.000% QG2 VAL 108 - HN LYS+ 112 9.56 +/- 0.34 0.203% * 0.0585% (0.15 0.02 0.02) = 0.000% QG2 VAL 24 - HN LYS+ 112 24.52 +/- 0.55 0.001% * 0.3403% (0.90 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.19 A, kept. Peak 683 (3.46, 8.43, 117.70 ppm): 4 chemical-shift based assignments, quality = 0.739, support = 5.07, residual support = 15.2: O HA LYS+ 112 - HN ASP- 113 3.56 +/- 0.05 99.983% * 99.4583% (0.74 5.07 15.19) = 100.000% kept HB2 HIS 122 - HN ASP- 113 16.70 +/- 0.30 0.009% * 0.2745% (0.52 0.02 0.02) = 0.000% HB THR 46 - HN ASP- 113 17.37 +/- 0.44 0.007% * 0.1544% (0.29 0.02 0.02) = 0.000% HB2 HIS 22 - HN ASP- 113 28.11 +/- 1.02 0.000% * 0.1128% (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 2.09 +/- 0.16 100.000% *100.0000% (0.82 3.19 13.57) = 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 = 2.56, residual support = 21.3: QG GLU- 114 - HN ASP- 113 4.30 +/- 0.38 99.562% * 92.8461% (0.26 2.56 21.33) = 99.994% kept HG2 PRO 52 - HN ASP- 113 13.04 +/- 0.66 0.147% * 1.7937% (0.65 0.02 0.02) = 0.003% HB2 PRO 58 - HN ASP- 113 12.94 +/- 0.80 0.162% * 1.1424% (0.41 0.02 0.02) = 0.002% HG2 MET 92 - HN ASP- 113 13.62 +/- 1.43 0.127% * 0.5852% (0.21 0.02 0.02) = 0.001% HB2 GLU- 79 - HN ASP- 113 26.17 +/- 0.45 0.002% * 0.8809% (0.32 0.02 0.02) = 0.000% HG3 GLU- 25 - HN ASP- 113 36.11 +/- 0.46 0.000% * 2.1666% (0.79 0.02 0.02) = 0.000% HG3 GLU- 36 - HN ASP- 113 34.65 +/- 0.89 0.000% * 0.5852% (0.21 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.05 A, kept. Peak 686 (2.02, 8.43, 117.70 ppm): 12 chemical-shift based assignments, quality = 0.829, support = 3.61, residual support = 6.36: HB2 LYS+ 111 - HN ASP- 113 3.21 +/- 0.34 89.216% * 66.7878% (0.85 3.63 5.53) = 94.756% kept QB GLU- 114 - HN ASP- 113 4.71 +/- 0.30 10.622% * 31.0457% (0.45 3.20 21.33) = 5.244% kept HB ILE 119 - HN ASP- 113 9.40 +/- 0.35 0.159% * 0.0918% (0.21 0.02 0.02) = 0.000% HB2 GLN 17 - HN ASP- 113 23.86 +/- 0.60 0.001% * 0.3610% (0.84 0.02 0.02) = 0.000% HB3 PRO 68 - HN ASP- 113 23.94 +/- 0.96 0.001% * 0.3303% (0.76 0.02 0.02) = 0.000% QB GLU- 15 - HN ASP- 113 25.50 +/- 0.79 0.000% * 0.3610% (0.84 0.02 0.02) = 0.000% HG2 PRO 68 - HN ASP- 113 23.33 +/- 1.17 0.001% * 0.1382% (0.32 0.02 0.02) = 0.000% HB ILE 19 - HN ASP- 113 25.12 +/- 0.42 0.000% * 0.1651% (0.38 0.02 0.02) = 0.000% HG3 GLN 30 - HN ASP- 113 29.27 +/- 0.71 0.000% * 0.1938% (0.45 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ASP- 113 27.70 +/- 0.28 0.000% * 0.1137% (0.26 0.02 0.02) = 0.000% HB2 GLN 30 - HN ASP- 113 27.21 +/- 0.43 0.000% * 0.0918% (0.21 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ASP- 113 34.29 +/- 0.38 0.000% * 0.3195% (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 = 5.52, residual support = 15.2: HB2 LYS+ 112 - HN ASP- 113 3.34 +/- 0.24 99.824% * 96.3637% (0.65 5.52 15.19) = 100.000% kept HB3 PRO 93 - HN ASP- 113 10.65 +/- 0.45 0.105% * 0.0705% (0.13 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ASP- 113 12.59 +/- 1.37 0.042% * 0.1714% (0.32 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ASP- 113 14.79 +/- 0.28 0.015% * 0.2955% (0.55 0.02 0.02) = 0.000% HB VAL 42 - HN ASP- 113 17.97 +/- 0.38 0.004% * 0.4216% (0.79 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN ASP- 113 19.17 +/- 0.94 0.003% * 0.4216% (0.79 0.02 0.02) = 0.000% QB LEU 98 - HN ASP- 113 19.27 +/- 0.31 0.003% * 0.3138% (0.59 0.02 0.02) = 0.000% HB3 LEU 73 - HN ASP- 113 23.75 +/- 0.53 0.001% * 0.3962% (0.74 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ASP- 113 21.89 +/- 0.59 0.001% * 0.1878% (0.35 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ASP- 113 25.32 +/- 1.03 0.001% * 0.3815% (0.71 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN ASP- 113 30.45 +/- 0.68 0.000% * 0.4408% (0.82 0.02 0.02) = 0.000% QB ALA 12 - HN ASP- 113 30.84 +/- 1.08 0.000% * 0.4216% (0.79 0.02 0.02) = 0.000% HB2 LEU 80 - HN ASP- 113 25.74 +/- 1.36 0.001% * 0.1139% (0.21 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.08 A, kept. Peak 688 (1.18, 8.43, 117.70 ppm): 6 chemical-shift based assignments, quality = 0.742, support = 4.6, residual support = 15.2: HB3 LYS+ 112 - HN ASP- 113 3.47 +/- 0.48 86.631% * 58.0190% (0.76 4.51 15.19) = 93.524% kept HD2 LYS+ 112 - HN ASP- 113 5.62 +/- 1.09 8.403% * 41.3838% (0.41 5.93 15.19) = 6.471% kept QG2 VAL 107 - HN ASP- 113 5.86 +/- 0.25 4.897% * 0.0567% (0.17 0.02 0.02) = 0.005% QG2 THR 94 - HN ASP- 113 11.97 +/- 0.32 0.063% * 0.2487% (0.74 0.02 0.02) = 0.000% HG13 ILE 103 - HN ASP- 113 18.87 +/- 0.57 0.004% * 0.1739% (0.52 0.02 0.02) = 0.000% HB3 LEU 71 - HN ASP- 113 25.36 +/- 0.37 0.001% * 0.1179% (0.35 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.03 A, kept. Peak 689 (4.37, 8.16, 121.97 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 3.39, residual support = 21.3: O HA ASP- 113 - HN GLU- 114 3.63 +/- 0.03 99.322% * 98.0861% (1.00 3.39 21.33) = 99.998% kept HA ILE 56 - HN GLU- 114 8.97 +/- 0.61 0.465% * 0.3516% (0.61 0.02 0.02) = 0.002% HA PHE 59 - HN GLU- 114 10.41 +/- 0.58 0.190% * 0.3516% (0.61 0.02 0.02) = 0.001% HA LEU 123 - HN GLU- 114 15.94 +/- 0.25 0.014% * 0.2822% (0.49 0.02 0.02) = 0.000% HA LYS+ 99 - HN GLU- 114 20.17 +/- 0.29 0.003% * 0.4642% (0.80 0.02 0.02) = 0.000% HA TRP 87 - HN GLU- 114 18.21 +/- 0.45 0.006% * 0.0894% (0.15 0.02 0.02) = 0.000% HA ASN 35 - HN GLU- 114 26.85 +/- 0.54 0.001% * 0.3750% (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 = 3.39, residual support = 21.3: QB ASP- 113 - HN GLU- 114 2.53 +/- 0.21 99.994% * 99.8642% (0.97 3.39 21.33) = 100.000% kept HB2 ASP- 62 - HN GLU- 114 13.09 +/- 0.67 0.006% * 0.1358% (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 = 4.45, residual support = 38.0: QG GLU- 114 - HN GLU- 114 2.37 +/- 0.42 99.990% * 97.7537% (0.84 4.45 37.99) = 100.000% kept HG2 PRO 52 - HN GLU- 114 13.22 +/- 0.66 0.005% * 0.5153% (0.98 0.02 0.02) = 0.000% HG2 MET 92 - HN GLU- 114 13.35 +/- 1.33 0.005% * 0.4018% (0.76 0.02 0.02) = 0.000% HB2 GLU- 79 - HN GLU- 114 25.18 +/- 0.38 0.000% * 0.4715% (0.90 0.02 0.02) = 0.000% HG3 GLU- 36 - HN GLU- 114 32.59 +/- 0.82 0.000% * 0.4018% (0.76 0.02 0.02) = 0.000% HG3 GLU- 25 - HN GLU- 114 34.41 +/- 0.37 0.000% * 0.4560% (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 = 0.873, support = 3.69, residual support = 18.1: HB2 LYS+ 111 - HN GLU- 114 2.23 +/- 0.19 58.336% * 51.7997% (0.90 3.74 5.35) = 60.885% kept O QB GLU- 114 - HN GLU- 114 2.36 +/- 0.21 41.664% * 46.5948% (0.84 3.61 37.99) = 39.115% kept HG2 PRO 68 - HN GLU- 114 22.27 +/- 1.38 0.000% * 0.2121% (0.69 0.02 0.02) = 0.000% HB2 GLN 17 - HN GLU- 114 23.19 +/- 0.60 0.000% * 0.2921% (0.95 0.02 0.02) = 0.000% QB GLU- 15 - HN GLU- 114 24.50 +/- 0.89 0.000% * 0.2921% (0.95 0.02 0.02) = 0.000% HB3 PRO 68 - HN GLU- 114 22.95 +/- 1.10 0.000% * 0.1873% (0.61 0.02 0.02) = 0.000% HB ILE 19 - HN GLU- 114 23.79 +/- 0.43 0.000% * 0.2360% (0.76 0.02 0.02) = 0.000% HB3 GLU- 25 - HN GLU- 114 32.66 +/- 0.32 0.000% * 0.3088% (1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HN GLU- 114 27.65 +/- 0.74 0.000% * 0.0770% (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 = 1.45, residual support = 5.35: HB3 LYS+ 111 - HN GLU- 114 3.27 +/- 0.23 99.732% * 93.1072% (0.92 1.45 5.35) = 99.998% kept HB3 LYS+ 121 - HN GLU- 114 11.26 +/- 0.70 0.072% * 1.3605% (0.98 0.02 0.02) = 0.001% HD2 LYS+ 121 - HN GLU- 114 10.13 +/- 1.27 0.169% * 0.5706% (0.41 0.02 0.02) = 0.001% QD LYS+ 66 - HN GLU- 114 14.71 +/- 1.11 0.014% * 1.1114% (0.80 0.02 0.02) = 0.000% HG LEU 104 - HN GLU- 114 16.84 +/- 0.33 0.006% * 1.3605% (0.98 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN GLU- 114 17.89 +/- 0.71 0.004% * 1.2447% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN GLU- 114 18.96 +/- 0.79 0.003% * 0.4734% (0.34 0.02 0.02) = 0.000% QG2 THR 26 - HN GLU- 114 23.05 +/- 0.31 0.001% * 0.3859% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN GLU- 114 28.23 +/- 1.50 0.000% * 0.3859% (0.28 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 694 (1.10, 8.16, 121.97 ppm): 5 chemical-shift based assignments, quality = 0.854, support = 1.18, residual support = 3.97: QG1 VAL 107 - HN GLU- 114 4.59 +/- 0.25 92.095% * 33.0897% (0.84 1.08 4.47) = 87.022% kept HD3 LYS+ 112 - HN GLU- 114 7.15 +/- 0.39 6.929% * 65.5459% (0.98 1.82 0.57) = 12.969% kept HG13 ILE 119 - HN GLU- 114 9.94 +/- 0.71 0.968% * 0.3017% (0.41 0.02 0.02) = 0.008% QG1 VAL 24 - HN GLU- 114 24.38 +/- 1.16 0.004% * 0.7338% (1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HN GLU- 114 25.21 +/- 0.64 0.003% * 0.3290% (0.45 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.06 A, kept. Peak 695 (3.82, 8.85, 104.25 ppm): 6 chemical-shift based assignments, quality = 0.566, support = 3.86, residual support = 14.9: O HA GLU- 100 - HN GLY 101 3.19 +/- 0.26 99.965% * 96.9912% (0.57 3.86 14.95) = 100.000% kept HA GLN 30 - HN GLY 101 12.92 +/- 1.03 0.026% * 0.5381% (0.61 0.02 0.02) = 0.000% HA VAL 83 - HN GLY 101 15.78 +/- 1.06 0.008% * 0.5381% (0.61 0.02 0.02) = 0.000% HB2 CYS 53 - HN GLY 101 24.82 +/- 0.88 0.000% * 0.8563% (0.97 0.02 0.02) = 0.000% HD2 PRO 58 - HN GLY 101 24.66 +/- 0.70 0.001% * 0.6095% (0.69 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLY 101 28.48 +/- 0.69 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 2.90 +/- 0.15 99.994% * 99.4114% (0.53 2.86 15.44) = 100.000% kept HB2 TRP 27 - HN GLY 101 15.27 +/- 1.16 0.006% * 0.2943% (0.22 0.02 0.02) = 0.000% HD2 PRO 93 - HN GLY 101 23.38 +/- 0.53 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 2.21 +/- 0.10 99.997% * 98.1593% (0.57 6.39 75.94) = 100.000% kept HA GLN 30 - HN GLU- 100 12.62 +/- 0.56 0.003% * 0.3292% (0.61 0.02 0.02) = 0.000% HA VAL 83 - HN GLU- 100 17.53 +/- 0.65 0.000% * 0.3292% (0.61 0.02 0.02) = 0.000% HB2 CYS 53 - HN GLU- 100 24.90 +/- 0.59 0.000% * 0.5238% (0.97 0.02 0.02) = 0.000% HD2 PRO 58 - HN GLU- 100 24.10 +/- 0.31 0.000% * 0.3728% (0.69 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLU- 100 28.98 +/- 0.38 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 2.67 +/- 0.26 99.972% * 97.4576% (0.69 4.33 75.94) = 100.000% kept QB GLN 32 - HN GLU- 100 11.36 +/- 0.49 0.021% * 0.6418% (0.98 0.02 0.02) = 0.000% HB2 PRO 68 - HN GLU- 100 14.70 +/- 1.61 0.005% * 0.6418% (0.98 0.02 0.02) = 0.000% HB VAL 24 - HN GLU- 100 20.66 +/- 0.71 0.001% * 0.6194% (0.95 0.02 0.02) = 0.000% HB2 GLU- 14 - HN GLU- 100 19.85 +/- 1.30 0.001% * 0.1458% (0.22 0.02 0.02) = 0.000% HG2 MET 11 - HN GLU- 100 23.60 +/- 4.29 0.000% * 0.1296% (0.20 0.02 0.02) = 0.000% HG2 PRO 58 - HN GLU- 100 23.41 +/- 0.41 0.000% * 0.1820% (0.28 0.02 0.02) = 0.000% HG3 PRO 52 - HN GLU- 100 27.64 +/- 0.66 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 4.42 +/- 0.12 99.741% * 99.1246% (0.73 5.61 40.41) = 99.999% kept HB VAL 43 - HN GLU- 100 12.14 +/- 0.36 0.242% * 0.4068% (0.84 0.02 0.02) = 0.001% QD LYS+ 81 - HN GLU- 100 24.12 +/- 0.45 0.004% * 0.3722% (0.76 0.02 0.02) = 0.000% HB ILE 89 - HN GLU- 100 19.61 +/- 0.40 0.013% * 0.0964% (0.20 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.12 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 3.35 +/- 0.39 97.599% * 98.3955% (0.90 6.39 40.41) = 99.992% kept HG2 LYS+ 38 - HN GLU- 100 6.61 +/- 0.63 2.243% * 0.3314% (0.97 0.02 0.02) = 0.008% HB2 LEU 31 - HN GLU- 100 10.71 +/- 0.73 0.118% * 0.1944% (0.57 0.02 0.02) = 0.000% HB2 LEU 63 - HN GLU- 100 14.57 +/- 0.59 0.018% * 0.1060% (0.31 0.02 0.02) = 0.000% QB ALA 88 - HN GLU- 100 17.52 +/- 0.37 0.006% * 0.3248% (0.95 0.02 0.02) = 0.000% QG2 THR 77 - HN GLU- 100 18.53 +/- 0.44 0.004% * 0.2083% (0.61 0.02 0.02) = 0.000% HB3 ASP- 44 - HN GLU- 100 16.39 +/- 0.55 0.009% * 0.0764% (0.22 0.02 0.02) = 0.000% HB3 LEU 80 - HN GLU- 100 19.87 +/- 0.65 0.003% * 0.1412% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN GLU- 100 23.88 +/- 0.45 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 = 174.7: O HB2 LYS+ 99 - HN LYS+ 99 2.93 +/- 0.15 99.901% * 98.8566% (0.99 4.75 174.75) = 100.000% kept HB VAL 43 - HN LYS+ 99 10.25 +/- 0.24 0.058% * 0.3975% (0.95 0.02 0.02) = 0.000% HB VAL 43 - HN GLN 30 11.52 +/- 0.29 0.029% * 0.0261% (0.06 0.02 0.02) = 0.000% HB3 GLN 17 - HN LYS+ 99 20.24 +/- 0.49 0.001% * 0.2379% (0.57 0.02 0.02) = 0.000% QD LYS+ 81 - HN LYS+ 99 22.60 +/- 0.51 0.000% * 0.4119% (0.98 0.02 0.02) = 0.000% HB2 LYS+ 99 - HN GLN 30 16.66 +/- 0.51 0.003% * 0.0274% (0.07 0.02 0.02) = 0.000% QD LYS+ 81 - HN GLN 30 16.66 +/- 0.38 0.003% * 0.0271% (0.06 0.02 0.02) = 0.000% HB3 GLN 17 - HN GLN 30 15.91 +/- 0.92 0.004% * 0.0156% (0.04 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 3.08 +/- 0.20 98.299% * 93.1458% (0.57 3.60 15.70) = 99.999% kept HD3 LYS+ 121 - HN LYS+ 99 11.39 +/- 1.87 0.078% * 0.7934% (0.87 0.02 0.02) = 0.001% HB3 LEU 67 - HN LYS+ 99 12.37 +/- 1.24 0.028% * 0.4101% (0.45 0.02 0.02) = 0.000% HG12 ILE 19 - HN GLN 30 9.36 +/- 0.92 0.193% * 0.0539% (0.06 0.02 9.81) = 0.000% HG LEU 73 - HN GLN 30 6.87 +/- 0.57 0.987% * 0.0093% (0.01 0.02 4.87) = 0.000% HG LEU 80 - HN GLN 30 9.42 +/- 0.70 0.159% * 0.0481% (0.05 0.02 0.02) = 0.000% HG LEU 73 - HN LYS+ 99 11.66 +/- 0.79 0.041% * 0.1411% (0.15 0.02 0.02) = 0.000% HB2 LEU 80 - HN GLN 30 10.71 +/- 0.37 0.061% * 0.0580% (0.06 0.02 0.02) = 0.000% HG12 ILE 19 - HN LYS+ 99 17.49 +/- 0.93 0.003% * 0.8203% (0.90 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LYS+ 99 17.56 +/- 0.37 0.003% * 0.7640% (0.84 0.02 0.02) = 0.000% QB ALA 61 - HN LYS+ 99 16.73 +/- 0.39 0.004% * 0.5548% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN GLN 30 11.38 +/- 0.35 0.042% * 0.0502% (0.05 0.02 0.02) = 0.000% HG LEU 80 - HN LYS+ 99 17.95 +/- 0.85 0.003% * 0.7324% (0.80 0.02 0.02) = 0.000% HB2 LEU 80 - HN LYS+ 99 18.55 +/- 0.76 0.002% * 0.8828% (0.97 0.02 0.02) = 0.000% QB LEU 98 - HN GLN 30 10.83 +/- 0.37 0.058% * 0.0340% (0.04 0.02 0.02) = 0.000% QB ALA 110 - HN LYS+ 99 18.24 +/- 0.20 0.002% * 0.7640% (0.84 0.02 0.02) = 0.000% QG LYS+ 66 - HN LYS+ 99 15.55 +/- 0.75 0.007% * 0.2543% (0.28 0.02 0.02) = 0.000% QB ALA 12 - HN LYS+ 99 21.44 +/- 2.32 0.002% * 0.2823% (0.31 0.02 0.02) = 0.000% QB ALA 12 - HN GLN 30 15.02 +/- 1.77 0.014% * 0.0185% (0.02 0.02 0.02) = 0.000% QB ALA 61 - HN GLN 30 16.48 +/- 0.46 0.005% * 0.0364% (0.04 0.02 0.02) = 0.000% HB3 LEU 67 - HN GLN 30 16.92 +/- 0.94 0.004% * 0.0269% (0.03 0.02 0.02) = 0.000% QB ALA 110 - HN GLN 30 21.26 +/- 0.27 0.001% * 0.0502% (0.05 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN GLN 30 23.26 +/- 2.31 0.001% * 0.0521% (0.06 0.02 0.02) = 0.000% QG LYS+ 66 - HN GLN 30 20.16 +/- 0.50 0.001% * 0.0167% (0.02 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.02 A, kept. Peak 704 (0.72, 8.33, 118.17 ppm): 10 chemical-shift based assignments, quality = 0.783, support = 3.11, residual support = 18.4: QD2 LEU 104 - HN LYS+ 99 2.88 +/- 0.54 85.475% * 46.4772% (0.80 2.96 18.87) = 84.474% kept QD1 LEU 98 - HN LYS+ 99 4.31 +/- 0.48 13.778% * 52.9915% (0.69 3.93 15.70) = 15.525% kept QD1 ILE 19 - HN GLN 30 7.00 +/- 0.71 0.645% * 0.0167% (0.04 0.02 9.81) = 0.000% QD1 ILE 19 - HN LYS+ 99 14.64 +/- 0.85 0.007% * 0.2540% (0.65 0.02 0.02) = 0.000% QD1 LEU 98 - HN GLN 30 10.65 +/- 0.49 0.051% * 0.0177% (0.05 0.02 0.02) = 0.000% QG2 VAL 18 - HN LYS+ 99 13.96 +/- 0.64 0.009% * 0.0874% (0.22 0.02 0.02) = 0.000% QG2 THR 46 - HN LYS+ 99 17.52 +/- 0.34 0.002% * 0.1212% (0.31 0.02 0.02) = 0.000% QG2 VAL 18 - HN GLN 30 12.12 +/- 0.39 0.020% * 0.0057% (0.01 0.02 0.02) = 0.000% QD2 LEU 104 - HN GLN 30 15.41 +/- 0.68 0.004% * 0.0207% (0.05 0.02 0.02) = 0.000% QG2 THR 46 - HN GLN 30 13.89 +/- 0.29 0.009% * 0.0080% (0.02 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 = 4.07, residual support = 18.4: QD1 LEU 104 - HN LYS+ 99 3.92 +/- 0.52 52.310% * 93.8109% (0.87 4.12 18.87) = 96.726% kept QD1 LEU 73 - HN GLN 30 4.08 +/- 0.36 44.559% * 3.7203% (0.06 2.49 4.87) = 3.268% kept QD1 LEU 73 - HN LYS+ 99 9.94 +/- 0.38 0.217% * 0.4554% (0.87 0.02 0.02) = 0.002% QD1 LEU 63 - HN LYS+ 99 9.95 +/- 0.45 0.197% * 0.4554% (0.87 0.02 0.02) = 0.002% QD2 LEU 80 - HN GLN 30 7.58 +/- 0.64 1.334% * 0.0342% (0.07 0.02 0.02) = 0.001% QD2 LEU 63 - HN LYS+ 99 10.03 +/- 0.88 0.247% * 0.1460% (0.28 0.02 0.02) = 0.001% QG1 VAL 83 - HN GLN 30 7.70 +/- 0.40 1.007% * 0.0142% (0.03 0.02 0.02) = 0.000% QG1 VAL 83 - HN LYS+ 99 12.96 +/- 0.82 0.046% * 0.2158% (0.41 0.02 0.02) = 0.000% QD2 LEU 80 - HN LYS+ 99 15.59 +/- 0.83 0.015% * 0.5203% (0.99 0.02 0.02) = 0.000% QD2 LEU 115 - HN LYS+ 99 15.51 +/- 0.55 0.015% * 0.5238% (1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HN GLN 30 14.56 +/- 0.46 0.021% * 0.0299% (0.06 0.02 0.02) = 0.000% QD1 LEU 104 - HN GLN 30 15.69 +/- 0.79 0.013% * 0.0299% (0.06 0.02 0.02) = 0.000% QD2 LEU 63 - HN GLN 30 15.60 +/- 0.95 0.016% * 0.0096% (0.02 0.02 0.02) = 0.000% QD2 LEU 115 - HN GLN 30 21.03 +/- 0.52 0.002% * 0.0344% (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 3.85 +/- 0.07 99.388% * 97.5682% (0.65 4.07 11.00) = 99.996% kept HB2 GLU- 100 - HN LEU 98 9.26 +/- 0.36 0.525% * 0.6646% (0.90 0.02 0.02) = 0.004% QG GLN 32 - HN LEU 98 13.35 +/- 0.51 0.059% * 0.3899% (0.53 0.02 0.02) = 0.000% HB2 GLN 116 - HN LEU 98 17.64 +/- 0.27 0.011% * 0.5934% (0.80 0.02 0.02) = 0.000% QG GLU- 79 - HN LEU 98 18.09 +/- 0.64 0.009% * 0.6190% (0.84 0.02 0.02) = 0.000% HB2 PRO 58 - HN LEU 98 18.79 +/- 0.28 0.007% * 0.1650% (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 = 0.708, support = 3.37, residual support = 26.1: HB VAL 41 - HN LEU 98 4.89 +/- 1.10 44.651% * 59.3853% (0.65 4.17 23.96) = 59.885% kept HG12 ILE 103 - HN LEU 98 4.97 +/- 0.76 46.569% * 38.1088% (0.80 2.16 29.26) = 40.080% kept HB ILE 103 - HN LEU 98 7.12 +/- 0.29 3.501% * 0.2314% (0.53 0.02 29.26) = 0.018% HB3 ASP- 105 - HN LEU 98 7.50 +/- 0.16 2.371% * 0.1972% (0.45 0.02 0.36) = 0.011% QB LYS+ 106 - HN LEU 98 7.63 +/- 0.50 2.438% * 0.0870% (0.20 0.02 0.02) = 0.005% QB LYS+ 66 - HN LEU 98 11.75 +/- 0.45 0.158% * 0.1972% (0.45 0.02 0.02) = 0.001% QB LYS+ 33 - HN LEU 98 11.67 +/- 0.32 0.168% * 0.1500% (0.34 0.02 0.02) = 0.001% HG LEU 123 - HN LEU 98 15.15 +/- 0.90 0.036% * 0.4311% (0.98 0.02 0.02) = 0.000% HG3 PRO 68 - HN LEU 98 14.84 +/- 1.80 0.057% * 0.2490% (0.57 0.02 0.02) = 0.000% HB3 PRO 52 - HN LEU 98 21.26 +/- 0.36 0.005% * 0.4311% (0.98 0.02 0.02) = 0.000% HG2 PRO 93 - HN LEU 98 16.69 +/- 0.27 0.019% * 0.0979% (0.22 0.02 0.02) = 0.000% HB3 GLN 90 - HN LEU 98 18.30 +/- 0.50 0.011% * 0.1223% (0.28 0.02 0.02) = 0.000% QB LYS+ 81 - HN LEU 98 18.12 +/- 0.31 0.012% * 0.0979% (0.22 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LEU 98 22.73 +/- 0.57 0.003% * 0.2141% (0.49 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.25 A, kept. Peak 709 (1.41, 9.69, 125.68 ppm): 13 chemical-shift based assignments, quality = 0.835, support = 5.14, residual support = 81.1: O QB LEU 98 - HN LEU 98 2.84 +/- 0.20 97.013% * 97.1011% (0.84 5.14 81.11) = 99.997% kept HB VAL 42 - HN LEU 98 5.23 +/- 0.40 2.799% * 0.0792% (0.18 0.02 0.81) = 0.002% HD3 LYS+ 121 - HN LEU 98 10.52 +/- 2.12 0.074% * 0.4512% (1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HN LEU 98 10.15 +/- 1.08 0.057% * 0.1007% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LEU 98 13.39 +/- 0.41 0.010% * 0.4482% (0.99 0.02 0.02) = 0.000% HG12 ILE 19 - HN LEU 98 14.30 +/- 0.89 0.007% * 0.2925% (0.65 0.02 0.02) = 0.000% HB2 LEU 80 - HN LEU 98 15.47 +/- 0.82 0.004% * 0.4432% (0.98 0.02 0.02) = 0.000% QB ALA 61 - HN LEU 98 13.31 +/- 0.34 0.010% * 0.1542% (0.34 0.02 0.02) = 0.000% HG LEU 80 - HN LEU 98 14.94 +/- 0.87 0.005% * 0.2379% (0.53 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LEU 98 12.86 +/- 0.71 0.012% * 0.1007% (0.22 0.02 0.02) = 0.000% QB ALA 110 - HN LEU 98 15.22 +/- 0.18 0.004% * 0.2560% (0.57 0.02 0.02) = 0.000% QB ALA 12 - HN LEU 98 20.03 +/- 1.92 0.001% * 0.2560% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LEU 98 16.34 +/- 0.63 0.003% * 0.0792% (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 = 4.4, residual support = 8.98: QD2 LEU 40 - HN LEU 98 2.91 +/- 0.38 93.134% * 98.2504% (0.97 4.40 8.98) = 99.984% kept QG2 ILE 103 - HN LEU 98 5.71 +/- 0.25 2.078% * 0.4015% (0.87 0.02 29.26) = 0.009% QD1 ILE 103 - HN LEU 98 5.54 +/- 0.83 4.183% * 0.0916% (0.20 0.02 29.26) = 0.004% QD1 LEU 67 - HN LEU 98 7.86 +/- 1.14 0.486% * 0.4379% (0.95 0.02 0.02) = 0.002% QD2 LEU 71 - HN LEU 98 9.69 +/- 0.29 0.081% * 0.1287% (0.28 0.02 0.02) = 0.000% HB VAL 75 - HN LEU 98 11.65 +/- 0.54 0.028% * 0.3361% (0.73 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN LEU 98 14.02 +/- 1.01 0.010% * 0.3538% (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 = 0.366, support = 4.25, residual support = 67.9: QD1 LEU 98 - HN LEU 98 3.53 +/- 0.77 48.371% * 53.5639% (0.38 4.81 81.11) = 80.344% kept QG1 VAL 41 - HN LEU 98 4.01 +/- 0.57 27.049% * 12.5820% (0.15 2.75 23.96) = 10.554% kept QG1 VAL 43 - HN LEU 98 3.99 +/- 0.37 20.013% * 9.5099% (0.28 1.15 0.60) = 5.902% kept QD2 LEU 104 - HN LEU 98 5.54 +/- 0.71 4.457% * 23.1487% (0.99 0.79 4.54) = 3.199% kept QG2 VAL 18 - HN LEU 98 10.56 +/- 0.62 0.066% * 0.2886% (0.49 0.02 0.02) = 0.001% QD1 ILE 19 - HN LEU 98 12.09 +/- 0.84 0.033% * 0.5473% (0.92 0.02 0.02) = 0.001% QG2 THR 46 - HN LEU 98 13.90 +/- 0.36 0.012% * 0.3596% (0.61 0.02 0.02) = 0.000% Distance limit 4.00 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 = 0.205, support = 4.55, residual support = 57.3: QD2 LEU 98 - HN LEU 98 3.11 +/- 0.64 67.682% * 28.9857% (0.15 4.68 81.11) = 59.411% kept QG2 VAL 41 - HN LEU 98 3.93 +/- 0.46 23.927% * 51.5487% (0.28 4.62 23.96) = 37.352% kept QD1 LEU 104 - HN LEU 98 5.49 +/- 0.81 6.455% * 16.3535% (0.31 1.32 4.54) = 3.197% kept QD1 LEU 63 - HN LEU 98 6.75 +/- 0.41 0.849% * 0.7202% (0.90 0.02 0.02) = 0.019% QD2 LEU 63 - HN LEU 98 7.35 +/- 0.90 0.573% * 0.6707% (0.84 0.02 0.02) = 0.012% QD1 LEU 73 - HN LEU 98 7.52 +/- 0.44 0.463% * 0.7202% (0.90 0.02 0.02) = 0.010% QD2 LEU 115 - HN LEU 98 12.90 +/- 0.52 0.018% * 0.4546% (0.57 0.02 0.02) = 0.000% QD2 LEU 80 - HN LEU 98 13.22 +/- 0.77 0.015% * 0.4225% (0.53 0.02 0.02) = 0.000% QD1 LEU 80 - HN LEU 98 13.31 +/- 1.50 0.018% * 0.1239% (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 = 4.85, residual support = 62.6: O HB2 PHE 97 - HN PHE 97 2.40 +/- 0.27 98.772% * 98.7270% (0.95 4.85 62.64) = 99.997% kept QE LYS+ 106 - HN PHE 97 5.65 +/- 0.66 1.150% * 0.2266% (0.53 0.02 10.68) = 0.003% QE LYS+ 99 - HN PHE 97 9.51 +/- 0.43 0.032% * 0.2613% (0.61 0.02 0.02) = 0.000% HB3 PHE 60 - HN PHE 97 10.69 +/- 0.51 0.018% * 0.1469% (0.34 0.02 0.02) = 0.000% QE LYS+ 102 - HN PHE 97 10.03 +/- 0.46 0.024% * 0.0754% (0.18 0.02 0.02) = 0.000% HB3 TRP 27 - HN PHE 97 14.64 +/- 0.40 0.002% * 0.4157% (0.97 0.02 0.02) = 0.000% QE LYS+ 38 - HN PHE 97 16.63 +/- 0.58 0.001% * 0.1469% (0.34 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 714 (2.62, 8.40, 123.79 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 5.6, residual support = 46.1: HG2 MET 96 - HN PHE 97 3.72 +/- 0.49 99.984% * 99.8228% (0.98 5.60 46.08) = 100.000% kept HB2 PRO 52 - HN PHE 97 16.51 +/- 0.33 0.016% * 0.1772% (0.49 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 = 5.2, residual support = 62.6: O HB3 PHE 97 - HN PHE 97 3.45 +/- 0.24 98.262% * 96.5107% (0.34 5.20 62.64) = 99.994% kept HB VAL 107 - HN PHE 97 6.88 +/- 0.20 1.653% * 0.3028% (0.28 0.02 2.48) = 0.005% HB2 GLU- 100 - HN PHE 97 12.29 +/- 0.50 0.055% * 0.6605% (0.61 0.02 0.02) = 0.000% QG GLN 32 - HN PHE 97 16.37 +/- 0.71 0.009% * 0.9095% (0.84 0.02 0.02) = 0.000% HB2 GLN 116 - HN PHE 97 15.11 +/- 0.34 0.015% * 0.5300% (0.49 0.02 0.02) = 0.000% QG GLU- 79 - HN PHE 97 18.24 +/- 0.52 0.005% * 1.0865% (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 = 0.477, support = 5.41, residual support = 48.7: HB2 MET 96 - HN PHE 97 4.05 +/- 0.11 83.892% * 35.2412% (0.31 6.07 46.08) = 74.862% kept HB2 ASP- 105 - HN PHE 97 5.39 +/- 0.22 15.681% * 63.3068% (0.98 3.44 56.62) = 25.136% kept HG12 ILE 119 - HN PHE 97 10.81 +/- 0.77 0.257% * 0.1546% (0.41 0.02 0.02) = 0.001% HG2 GLU- 100 - HN PHE 97 12.82 +/- 0.39 0.085% * 0.2873% (0.76 0.02 0.02) = 0.001% HG3 MET 92 - HN PHE 97 16.57 +/- 0.74 0.019% * 0.3371% (0.90 0.02 0.02) = 0.000% HB3 ASP- 76 - HN PHE 97 17.68 +/- 0.50 0.013% * 0.3140% (0.84 0.02 0.02) = 0.000% QG GLN 90 - HN PHE 97 14.30 +/- 0.60 0.046% * 0.0580% (0.15 0.02 0.02) = 0.000% HB2 GLU- 29 - HN PHE 97 19.05 +/- 0.52 0.008% * 0.3010% (0.80 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 = 46.1: HB3 MET 96 - HN PHE 97 4.43 +/- 0.09 99.615% * 91.3871% (0.15 6.07 46.08) = 99.995% kept HB3 GLN 30 - HN PHE 97 14.13 +/- 0.51 0.097% * 1.4161% (0.73 0.02 0.02) = 0.002% HB2 MET 92 - HN PHE 97 15.12 +/- 0.54 0.065% * 1.6916% (0.87 0.02 0.02) = 0.001% HB ILE 56 - HN PHE 97 13.87 +/- 0.60 0.114% * 0.7319% (0.38 0.02 0.02) = 0.001% HB3 PRO 58 - HN PHE 97 16.51 +/- 0.30 0.038% * 1.9115% (0.98 0.02 0.02) = 0.001% HB3 LYS+ 38 - HN PHE 97 15.20 +/- 0.44 0.063% * 1.0260% (0.53 0.02 0.02) = 0.001% HB3 GLU- 14 - HN PHE 97 22.76 +/- 1.25 0.006% * 0.7319% (0.38 0.02 0.02) = 0.000% HG3 MET 11 - HN PHE 97 29.72 +/- 3.21 0.002% * 1.1040% (0.57 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.23 A, kept. Peak 718 (1.00, 8.40, 123.79 ppm): 6 chemical-shift based assignments, quality = 0.621, support = 1.21, residual support = 1.13: QG2 ILE 103 - HN PHE 97 3.68 +/- 0.29 90.873% * 45.9209% (0.61 1.23 1.10) = 90.780% kept QD2 LEU 40 - HN PHE 97 5.60 +/- 0.42 8.280% * 51.1098% (0.76 1.08 1.37) = 9.206% kept QD1 LEU 67 - HN PHE 97 9.49 +/- 1.40 0.504% * 0.8953% (0.73 0.02 0.02) = 0.010% HB VAL 75 - HN PHE 97 11.30 +/- 0.54 0.119% * 1.1663% (0.95 0.02 0.02) = 0.003% QD1 ILE 119 - HN PHE 97 10.42 +/- 0.57 0.195% * 0.3074% (0.25 0.02 0.02) = 0.001% HG3 LYS+ 74 - HN PHE 97 14.38 +/- 0.85 0.028% * 0.6002% (0.49 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 719 (2.52, 9.32, 123.66 ppm): 5 chemical-shift based assignments, quality = 0.236, support = 4.0, residual support = 12.0: HB3 PHE 95 - HN MET 96 3.51 +/- 0.11 98.386% * 95.7136% (0.24 4.00 11.99) = 99.981% kept HB3 TRP 87 - HN MET 96 7.05 +/- 0.29 1.585% * 1.0877% (0.54 0.02 0.02) = 0.018% HG3 GLN 116 - HN MET 96 16.40 +/- 0.42 0.010% * 0.9352% (0.46 0.02 0.02) = 0.000% HG2 GLN 116 - HN MET 96 14.99 +/- 0.56 0.017% * 0.3802% (0.19 0.02 0.02) = 0.000% HG2 GLU- 25 - HN MET 96 20.16 +/- 0.50 0.003% * 1.8832% (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 = 4.07, residual support = 115.6: O HB2 MET 96 - HN MET 96 2.72 +/- 0.11 99.828% * 98.0888% (0.94 4.07 115.55) = 100.000% kept HB2 ASP- 105 - HN MET 96 8.25 +/- 0.10 0.135% * 0.2168% (0.42 0.02 0.02) = 0.000% HB VAL 70 - HN MET 96 11.85 +/- 0.51 0.016% * 0.3511% (0.69 0.02 0.02) = 0.000% HB3 ASP- 76 - HN MET 96 13.48 +/- 0.56 0.007% * 0.3321% (0.65 0.02 0.02) = 0.000% QG GLN 17 - HN MET 96 14.74 +/- 0.49 0.004% * 0.3128% (0.61 0.02 0.02) = 0.000% HG2 GLU- 100 - HN MET 96 15.73 +/- 0.58 0.003% * 0.3695% (0.72 0.02 0.02) = 0.000% HG3 MET 92 - HN MET 96 13.78 +/- 0.57 0.006% * 0.0746% (0.15 0.02 0.02) = 0.000% HB2 GLU- 25 - HN MET 96 19.45 +/- 0.33 0.001% * 0.2544% (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 = 115.6: O HB3 MET 96 - HN MET 96 2.67 +/- 0.09 99.945% * 97.5401% (0.57 3.97 115.55) = 100.000% kept HB VAL 18 - HN MET 96 10.68 +/- 0.61 0.027% * 0.4265% (0.50 0.02 0.02) = 0.000% HB2 LEU 40 - HN MET 96 12.09 +/- 0.42 0.013% * 0.7668% (0.89 0.02 0.02) = 0.000% HB2 LEU 67 - HN MET 96 12.00 +/- 0.77 0.014% * 0.2254% (0.26 0.02 0.02) = 0.000% HB3 ARG+ 54 - HN MET 96 17.11 +/- 0.56 0.002% * 0.6491% (0.76 0.02 0.02) = 0.000% HB3 GLU- 14 - HN MET 96 21.03 +/- 1.15 0.000% * 0.2502% (0.29 0.02 0.02) = 0.000% HG3 MET 11 - HN MET 96 28.83 +/- 2.72 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 3.39 +/- 0.27 99.584% * 76.2797% (0.19 1.50 16.41) = 99.985% kept HG2 PRO 93 - HN MET 96 10.60 +/- 0.25 0.123% * 2.5016% (0.46 0.02 0.02) = 0.004% HB2 LEU 71 - HN MET 96 11.89 +/- 0.39 0.062% * 4.4580% (0.82 0.02 0.02) = 0.004% QB LYS+ 102 - HN MET 96 12.04 +/- 0.35 0.057% * 3.7319% (0.69 0.02 0.02) = 0.003% QB LYS+ 65 - HN MET 96 13.46 +/- 0.30 0.028% * 4.2927% (0.79 0.02 0.02) = 0.002% HB2 LYS+ 99 - HN MET 96 11.48 +/- 0.51 0.073% * 1.4289% (0.26 0.02 0.02) = 0.001% QB LYS+ 66 - HN MET 96 12.19 +/- 0.36 0.052% * 1.2815% (0.24 0.02 0.02) = 0.001% HB3 GLN 17 - HN MET 96 16.54 +/- 0.33 0.008% * 4.7442% (0.87 0.02 0.02) = 0.001% QD LYS+ 81 - HN MET 96 15.75 +/- 0.62 0.011% * 1.2815% (0.24 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.02 A, kept. Peak 723 (1.19, 9.32, 123.66 ppm): 6 chemical-shift based assignments, quality = 0.848, support = 1.31, residual support = 1.3: QG2 THR 94 - HN MET 96 4.33 +/- 0.19 96.780% * 94.6735% (0.85 1.31 1.30) = 99.984% kept HG12 ILE 89 - HN MET 96 7.84 +/- 0.18 2.879% * 0.3600% (0.21 0.02 2.25) = 0.011% HB3 LEU 71 - HN MET 96 12.68 +/- 0.63 0.170% * 1.5295% (0.89 0.02 0.02) = 0.003% HB3 LYS+ 112 - HN MET 96 16.09 +/- 0.53 0.038% * 1.4025% (0.82 0.02 0.02) = 0.001% HD2 LYS+ 112 - HN MET 96 16.63 +/- 0.72 0.033% * 1.5849% (0.93 0.02 0.02) = 0.001% HG3 LYS+ 111 - HN MET 96 13.71 +/- 0.37 0.099% * 0.4496% (0.26 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.03 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 4.06 +/- 0.24 96.526% * 96.6032% (0.76 2.96 16.41) = 99.976% kept QG2 VAL 18 - HN MET 96 9.10 +/- 0.49 0.830% * 0.7874% (0.91 0.02 0.02) = 0.007% QG1 VAL 41 - HN MET 96 8.52 +/- 0.30 1.241% * 0.4949% (0.57 0.02 0.02) = 0.007% QG2 THR 46 - HN MET 96 9.45 +/- 0.36 0.717% * 0.8141% (0.94 0.02 0.02) = 0.006% QD2 LEU 104 - HN MET 96 9.79 +/- 0.62 0.554% * 0.5925% (0.69 0.02 0.02) = 0.004% QD1 ILE 19 - HN MET 96 12.52 +/- 0.72 0.131% * 0.7078% (0.82 0.02 0.02) = 0.001% Distance limit 4.52 A violated in 0 structures by 0.01 A, kept. Peak 725 (0.58, 9.32, 123.66 ppm): 9 chemical-shift based assignments, quality = 0.744, support = 0.0196, residual support = 0.0459: QD1 LEU 63 - HN MET 96 5.20 +/- 0.17 46.689% * 19.4267% (0.85 0.02 0.02) = 69.990% kept QD2 LEU 63 - HN MET 96 7.05 +/- 0.48 8.073% * 18.0932% (0.79 0.02 0.02) = 11.271% kept QD2 LEU 98 - HN MET 96 5.88 +/- 0.95 28.437% * 3.3423% (0.15 0.02 0.38) = 7.334% kept QG2 VAL 41 - HN MET 96 6.75 +/- 0.39 10.467% * 6.0227% (0.26 0.02 0.02) = 4.865% kept QD1 LEU 73 - HN MET 96 8.37 +/- 0.48 2.974% * 19.4267% (0.85 0.02 0.02) = 4.459% kept QD2 LEU 115 - HN MET 96 10.26 +/- 0.44 0.842% * 12.2638% (0.54 0.02 0.02) = 0.796% QD1 LEU 104 - HN MET 96 9.71 +/- 0.71 1.335% * 6.6858% (0.29 0.02 0.02) = 0.689% QD2 LEU 80 - HN MET 96 11.40 +/- 0.76 0.468% * 11.3966% (0.50 0.02 0.02) = 0.412% QD1 LEU 80 - HN MET 96 11.22 +/- 1.52 0.714% * 3.3423% (0.15 0.02 0.02) = 0.184% Distance limit 4.46 A violated in 0 structures by 0.16 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 726 (0.10, 9.32, 123.66 ppm): 3 chemical-shift based assignments, quality = 0.722, support = 0.749, residual support = 2.25: QD1 ILE 89 - HN MET 96 4.74 +/- 0.11 90.778% * 97.8754% (0.72 0.75 2.25) = 99.864% kept QG2 VAL 83 - HN MET 96 7.54 +/- 0.67 6.561% * 1.6624% (0.46 0.02 0.02) = 0.123% QD2 LEU 31 - HN MET 96 8.58 +/- 0.30 2.661% * 0.4622% (0.13 0.02 0.02) = 0.014% Distance limit 4.31 A violated in 2 structures by 0.43 A, kept. 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 2.36 +/- 0.07 100.000% *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 3.56 +/- 0.05 99.956% * 99.3269% (0.98 4.20 73.54) = 100.000% kept HG2 GLN 116 - HN PHE 95 13.11 +/- 0.64 0.042% * 0.4566% (0.95 0.02 0.02) = 0.000% HG2 GLU- 25 - HN PHE 95 23.47 +/- 0.50 0.001% * 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 = 45.5: HB VAL 107 - HN PHE 95 3.95 +/- 0.17 97.811% * 98.3868% (0.99 3.24 45.46) = 99.990% kept HB3 PHE 45 - HN PHE 95 7.64 +/- 0.24 1.975% * 0.4207% (0.69 0.02 1.89) = 0.009% QE LYS+ 112 - HN PHE 95 11.30 +/- 0.48 0.186% * 0.4207% (0.69 0.02 0.02) = 0.001% QG GLU- 79 - HN PHE 95 16.36 +/- 0.40 0.020% * 0.2299% (0.38 0.02 0.02) = 0.000% QG GLN 32 - HN PHE 95 20.15 +/- 0.82 0.006% * 0.4207% (0.69 0.02 0.02) = 0.000% HG2 GLU- 29 - HN PHE 95 23.27 +/- 0.47 0.002% * 0.1212% (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 = 0.853, support = 3.97, residual support = 14.8: QG2 THR 94 - HN PHE 95 2.45 +/- 0.30 92.114% * 78.4615% (0.87 3.96 14.16) = 97.832% kept QG2 VAL 107 - HN PHE 95 3.95 +/- 0.28 7.834% * 20.4405% (0.20 4.52 45.46) = 2.168% kept HG13 ILE 103 - HN PHE 95 9.17 +/- 0.52 0.042% * 0.2774% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 112 - HN PHE 95 13.15 +/- 0.54 0.005% * 0.4101% (0.90 0.02 0.02) = 0.000% HD2 LYS+ 112 - HN PHE 95 13.89 +/- 0.95 0.004% * 0.2226% (0.49 0.02 0.02) = 0.000% HB3 LEU 71 - HN PHE 95 16.86 +/- 0.60 0.001% * 0.1880% (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 2.67 +/- 0.17 99.814% * 93.8033% (0.65 3.08 25.27) = 99.999% kept HD2 PRO 52 - HN THR 94 8.54 +/- 0.22 0.103% * 0.3212% (0.34 0.02 0.02) = 0.000% QB SER 48 - HN THR 94 11.00 +/- 0.54 0.024% * 0.7197% (0.76 0.02 0.02) = 0.000% QB SER 85 - HN THR 94 12.15 +/- 0.53 0.012% * 0.9089% (0.97 0.02 0.02) = 0.000% HA2 GLY 51 - HN THR 94 12.15 +/- 0.27 0.012% * 0.4584% (0.49 0.02 0.02) = 0.000% HA ALA 88 - HN THR 94 10.71 +/- 0.56 0.025% * 0.1649% (0.18 0.02 0.02) = 0.000% QB SER 117 - HN THR 94 13.75 +/- 0.42 0.006% * 0.2348% (0.25 0.02 0.02) = 0.000% HA LYS+ 65 - HN THR 94 17.74 +/- 0.47 0.001% * 0.8694% (0.92 0.02 0.02) = 0.000% HA ALA 120 - HN THR 94 18.21 +/- 0.51 0.001% * 0.8909% (0.95 0.02 0.02) = 0.000% HA LYS+ 121 - HN THR 94 18.23 +/- 0.46 0.001% * 0.5332% (0.57 0.02 0.02) = 0.000% HA2 GLY 16 - HN THR 94 21.45 +/- 0.58 0.000% * 0.9089% (0.97 0.02 0.02) = 0.000% HA GLN 32 - HN THR 94 21.91 +/- 0.34 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 = 27.1: HB2 PHE 45 - HN THR 94 2.78 +/- 0.34 99.963% * 98.8926% (0.95 2.96 27.13) = 100.000% kept QE LYS+ 111 - HN THR 94 11.40 +/- 0.31 0.026% * 0.7071% (1.00 0.02 0.02) = 0.000% HB2 CYS 21 - HN THR 94 13.08 +/- 0.38 0.011% * 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 = 0.561, support = 1.5, residual support = 26.8: HB3 PHE 45 - HN THR 94 4.36 +/- 0.33 94.208% * 72.7608% (0.57 1.50 27.13) = 98.647% kept HB VAL 107 - HN THR 94 7.38 +/- 0.23 4.427% * 20.9869% (0.20 1.24 0.02) = 1.337% kept HG3 MET 96 - HN THR 94 9.93 +/- 0.34 0.736% * 0.4764% (0.28 0.02 1.30) = 0.005% QE LYS+ 112 - HN THR 94 11.51 +/- 0.67 0.327% * 0.9701% (0.57 0.02 0.02) = 0.005% HB3 ASP- 86 - HN THR 94 12.91 +/- 0.45 0.147% * 1.6984% (0.99 0.02 0.02) = 0.004% HB3 ASP- 62 - HN THR 94 13.04 +/- 0.72 0.148% * 1.1771% (0.69 0.02 0.02) = 0.003% HG2 GLU- 29 - HN THR 94 22.90 +/- 0.55 0.005% * 1.6984% (0.99 0.02 0.02) = 0.000% HG2 GLU- 36 - HN THR 94 25.78 +/- 1.17 0.002% * 0.2319% (0.14 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.07 A, kept. Peak 734 (2.06, 8.03, 115.19 ppm): 11 chemical-shift based assignments, quality = 0.98, support = 4.37, residual support = 15.5: O HB2 PRO 93 - HN THR 94 3.91 +/- 0.15 88.075% * 97.8278% (0.98 4.37 15.51) = 99.958% kept HB VAL 108 - HN THR 94 6.11 +/- 1.13 10.530% * 0.3137% (0.69 0.02 0.02) = 0.038% HG3 PRO 52 - HN THR 94 8.50 +/- 0.69 1.152% * 0.1878% (0.41 0.02 0.02) = 0.003% HB2 ARG+ 54 - HN THR 94 12.62 +/- 0.60 0.081% * 0.3490% (0.76 0.02 0.02) = 0.000% HG2 PRO 58 - HN THR 94 12.25 +/- 0.52 0.097% * 0.1878% (0.41 0.02 0.02) = 0.000% HB ILE 119 - HN THR 94 14.23 +/- 0.64 0.039% * 0.2048% (0.45 0.02 0.02) = 0.000% HB2 GLN 30 - HN THR 94 17.05 +/- 0.49 0.013% * 0.2048% (0.45 0.02 0.02) = 0.000% HG3 GLN 30 - HN THR 94 18.56 +/- 0.67 0.008% * 0.0904% (0.20 0.02 0.02) = 0.000% HB3 GLU- 100 - HN THR 94 22.81 +/- 0.19 0.002% * 0.1714% (0.38 0.02 0.02) = 0.000% HB2 GLU- 14 - HN THR 94 24.53 +/- 1.19 0.002% * 0.2223% (0.49 0.02 0.02) = 0.000% HG2 MET 11 - HN THR 94 32.68 +/- 2.30 0.000% * 0.2403% (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 = 0.889, support = 2.72, residual support = 15.2: O HB3 PRO 93 - HN THR 94 3.56 +/- 0.22 93.705% * 70.2780% (0.90 2.73 15.51) = 98.195% kept HB3 ASP- 44 - HN THR 94 5.92 +/- 0.35 4.774% * 25.2137% (0.49 1.81 0.02) = 1.795% kept QB ALA 84 - HN THR 94 7.72 +/- 0.33 1.016% * 0.4971% (0.87 0.02 0.02) = 0.008% HG3 LYS+ 106 - HN THR 94 10.95 +/- 0.53 0.120% * 0.4971% (0.87 0.02 0.02) = 0.001% HB2 LEU 63 - HN THR 94 11.04 +/- 0.31 0.110% * 0.2151% (0.38 0.02 0.02) = 0.000% HB VAL 42 - HN THR 94 11.96 +/- 0.30 0.068% * 0.3245% (0.57 0.02 0.02) = 0.000% HG LEU 98 - HN THR 94 12.94 +/- 1.26 0.046% * 0.4380% (0.76 0.02 0.02) = 0.000% HB3 LEU 73 - HN THR 94 13.11 +/- 0.54 0.040% * 0.3707% (0.65 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN THR 94 13.54 +/- 0.35 0.033% * 0.4380% (0.76 0.02 0.02) = 0.000% HB3 LEU 80 - HN THR 94 12.37 +/- 1.06 0.064% * 0.1593% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN THR 94 16.38 +/- 0.82 0.011% * 0.3245% (0.57 0.02 0.02) = 0.000% QB ALA 124 - HN THR 94 20.35 +/- 0.54 0.003% * 0.3707% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN THR 94 20.71 +/- 0.78 0.003% * 0.3937% (0.69 0.02 0.02) = 0.000% HB2 LEU 31 - HN THR 94 18.05 +/- 0.34 0.006% * 0.1004% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN THR 94 21.65 +/- 0.42 0.002% * 0.2790% (0.49 0.02 0.02) = 0.000% QB ALA 12 - HN THR 94 24.90 +/- 1.08 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 = 0.346, support = 3.49, residual support = 25.0: QG2 THR 94 - HN THR 94 3.85 +/- 0.08 97.141% * 65.5970% (0.34 3.52 25.27) = 98.777% kept HG12 ILE 89 - HN THR 94 7.11 +/- 0.29 2.511% * 31.3159% (0.76 0.75 5.50) = 1.219% kept HG3 LYS+ 111 - HN THR 94 10.52 +/- 0.32 0.242% * 0.9127% (0.84 0.02 0.02) = 0.003% HD2 LYS+ 112 - HN THR 94 14.32 +/- 1.13 0.045% * 0.7935% (0.73 0.02 0.02) = 0.001% HB3 LYS+ 112 - HN THR 94 14.07 +/- 0.61 0.043% * 0.3373% (0.31 0.02 0.02) = 0.000% HB3 LEU 71 - HN THR 94 17.99 +/- 0.77 0.010% * 0.8750% (0.80 0.02 0.02) = 0.000% HG LEU 71 - HN THR 94 18.69 +/- 1.09 0.008% * 0.1686% (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 3.78 +/- 0.26 99.812% * 99.1801% (0.90 0.75 5.50) = 99.998% kept QG1 VAL 83 - HN THR 94 10.99 +/- 0.55 0.188% * 0.8199% (0.28 0.02 0.02) = 0.002% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 738 (2.27, 8.46, 118.59 ppm): 9 chemical-shift based assignments, quality = 0.152, support = 3.67, residual support = 60.5: HG3 MET 92 - HN MET 92 3.33 +/- 0.37 97.640% * 45.6582% (0.14 3.74 61.91) = 97.718% kept QG GLN 90 - HN MET 92 6.66 +/- 0.67 2.325% * 44.7564% (0.87 0.57 0.02) = 2.281% kept HB2 ASP- 44 - HN MET 92 13.66 +/- 0.42 0.026% * 1.7666% (0.98 0.02 0.02) = 0.001% HB3 PHE 72 - HN MET 92 19.84 +/- 0.82 0.003% * 1.6637% (0.92 0.02 0.02) = 0.000% HG12 ILE 119 - HN MET 92 18.00 +/- 0.58 0.005% * 0.9482% (0.53 0.02 0.02) = 0.000% QG GLU- 15 - HN MET 92 25.51 +/- 1.08 0.001% * 1.8023% (1.00 0.02 0.02) = 0.000% QG GLU- 14 - HN MET 92 26.07 +/- 1.35 0.001% * 1.7393% (0.97 0.02 0.02) = 0.000% HB2 GLU- 29 - HN MET 92 25.42 +/- 0.83 0.001% * 0.3567% (0.20 0.02 0.02) = 0.000% QB MET 11 - HN MET 92 34.32 +/- 1.84 0.000% * 1.3087% (0.73 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 739 (1.89, 8.46, 118.59 ppm): 11 chemical-shift based assignments, quality = 0.998, support = 3.65, residual support = 61.9: O HB2 MET 92 - HN MET 92 3.37 +/- 0.27 98.450% * 97.5256% (1.00 3.65 61.91) = 99.998% kept HB3 GLN 90 - HN MET 92 7.23 +/- 0.57 1.277% * 0.0937% (0.18 0.02 0.02) = 0.001% HB ILE 56 - HN MET 92 10.15 +/- 0.70 0.146% * 0.3461% (0.65 0.02 0.02) = 0.001% QB LYS+ 81 - HN MET 92 11.46 +/- 0.48 0.074% * 0.1191% (0.22 0.02 0.02) = 0.000% QB LYS+ 106 - HN MET 92 12.28 +/- 0.30 0.047% * 0.1334% (0.25 0.02 0.02) = 0.000% HB3 PRO 58 - HN MET 92 17.89 +/- 0.53 0.005% * 0.5163% (0.97 0.02 0.02) = 0.000% HB3 GLN 30 - HN MET 92 21.94 +/- 0.51 0.001% * 0.5061% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN MET 92 30.70 +/- 0.43 0.000% * 0.4284% (0.80 0.02 0.02) = 0.000% QB LYS+ 33 - HN MET 92 24.62 +/- 0.51 0.001% * 0.0724% (0.14 0.02 0.02) = 0.000% HB3 GLU- 14 - HN MET 92 29.89 +/- 1.28 0.000% * 0.0937% (0.18 0.02 0.02) = 0.000% HG3 MET 11 - HN MET 92 38.60 +/- 2.10 0.000% * 0.1651% (0.31 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.09 A, kept. Peak 740 (1.71, 8.46, 118.59 ppm): 10 chemical-shift based assignments, quality = 0.561, support = 3.95, residual support = 61.1: O HB3 MET 92 - HN MET 92 3.93 +/- 0.14 93.850% * 76.1879% (0.57 3.96 61.91) = 98.653% kept HG3 PRO 93 - HN MET 92 6.51 +/- 0.35 4.744% * 20.4955% (0.20 3.05 1.29) = 1.342% kept QG1 ILE 56 - HN MET 92 9.73 +/- 0.29 0.419% * 0.5197% (0.76 0.02 0.02) = 0.003% HB ILE 89 - HN MET 92 8.60 +/- 0.32 0.871% * 0.1696% (0.25 0.02 0.02) = 0.002% QD LYS+ 106 - HN MET 92 13.84 +/- 0.66 0.053% * 0.6098% (0.90 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN MET 92 14.08 +/- 0.71 0.047% * 0.3049% (0.45 0.02 0.02) = 0.000% HB2 LEU 73 - HN MET 92 17.59 +/- 0.41 0.012% * 0.4938% (0.73 0.02 0.02) = 0.000% QD LYS+ 99 - HN MET 92 23.36 +/- 0.41 0.002% * 0.6277% (0.92 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN MET 92 24.76 +/- 0.54 0.002% * 0.4399% (0.65 0.02 0.02) = 0.000% HB2 LEU 123 - HN MET 92 25.94 +/- 0.60 0.001% * 0.1514% (0.22 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.02 A, kept. Peak 741 (1.25, 8.46, 118.59 ppm): 10 chemical-shift based assignments, quality = 0.998, support = 3.03, residual support = 8.95: QB ALA 91 - HN MET 92 3.07 +/- 0.26 99.646% * 96.1566% (1.00 3.03 8.95) = 99.998% kept QG2 ILE 56 - HN MET 92 8.14 +/- 0.62 0.336% * 0.4368% (0.69 0.02 0.02) = 0.002% HG2 LYS+ 74 - HN MET 92 14.03 +/- 0.96 0.012% * 0.4113% (0.65 0.02 0.02) = 0.000% QG2 THR 23 - HN MET 92 17.54 +/- 0.46 0.003% * 0.1258% (0.20 0.02 0.02) = 0.000% QB ALA 34 - HN MET 92 20.38 +/- 0.35 0.001% * 0.3095% (0.49 0.02 0.02) = 0.000% QG2 THR 39 - HN MET 92 23.06 +/- 0.42 0.001% * 0.6344% (1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HN MET 92 23.23 +/- 0.51 0.001% * 0.5516% (0.87 0.02 0.02) = 0.000% HG LEU 71 - HN MET 92 25.10 +/- 1.11 0.000% * 0.3857% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN MET 92 26.24 +/- 0.59 0.000% * 0.4368% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN MET 92 31.83 +/- 0.61 0.000% * 0.5516% (0.87 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 742 (3.88, 7.72, 122.85 ppm): 12 chemical-shift based assignments, quality = 0.607, support = 2.49, residual support = 7.81: HA ILE 89 - HN ALA 91 3.32 +/- 0.40 99.462% * 96.1990% (0.61 2.49 7.81) = 100.000% kept HB3 SER 82 - HN TRP 27 9.00 +/- 0.91 0.463% * 0.0276% (0.02 0.02 0.02) = 0.000% HB THR 118 - HN ALA 91 16.98 +/- 0.59 0.007% * 1.2059% (0.95 0.02 0.02) = 0.000% HB3 SER 82 - HN ALA 91 13.18 +/- 0.70 0.028% * 0.2233% (0.18 0.02 0.02) = 0.000% HB3 SER 37 - HN TRP 27 15.72 +/- 0.54 0.012% * 0.0955% (0.07 0.02 0.02) = 0.000% HA ILE 89 - HN TRP 27 16.18 +/- 0.26 0.009% * 0.0955% (0.07 0.02 0.02) = 0.000% HB THR 39 - HN TRP 27 15.60 +/- 0.63 0.011% * 0.0706% (0.06 0.02 0.02) = 0.000% QB SER 13 - HN TRP 27 18.59 +/- 1.94 0.006% * 0.0648% (0.05 0.02 0.02) = 0.000% HB THR 39 - HN ALA 91 25.33 +/- 0.76 0.001% * 0.5715% (0.45 0.02 0.02) = 0.000% HB3 SER 37 - HN ALA 91 27.30 +/- 0.69 0.000% * 0.7732% (0.61 0.02 0.02) = 0.000% QB SER 13 - HN ALA 91 29.20 +/- 1.40 0.000% * 0.5241% (0.41 0.02 0.02) = 0.000% HB THR 118 - HN TRP 27 23.57 +/- 0.40 0.001% * 0.1490% (0.12 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 743 (2.17, 7.72, 122.85 ppm): 14 chemical-shift based assignments, quality = 0.726, support = 4.96, residual support = 32.3: HB2 GLN 90 - HN ALA 91 3.72 +/- 0.29 68.230% * 98.1081% (0.73 4.96 32.26) = 99.985% kept HG3 GLU- 29 - HN TRP 27 5.46 +/- 0.38 7.277% * 0.0603% (0.11 0.02 0.02) = 0.007% HB3 GLU- 29 - HN TRP 27 5.64 +/- 0.87 10.381% * 0.0354% (0.07 0.02 0.02) = 0.005% HB2 GLU- 25 - HN TRP 27 4.87 +/- 0.11 13.563% * 0.0133% (0.02 0.02 0.14) = 0.003% HB3 GLU- 79 - HN TRP 27 8.68 +/- 0.62 0.459% * 0.0133% (0.02 0.02 0.02) = 0.000% HB3 GLU- 79 - HN ALA 91 13.21 +/- 0.78 0.036% * 0.1077% (0.20 0.02 0.02) = 0.000% QB GLU- 36 - HN TRP 27 12.93 +/- 0.21 0.039% * 0.0168% (0.03 0.02 0.02) = 0.000% HG3 GLU- 29 - HN ALA 91 23.32 +/- 0.65 0.001% * 0.4881% (0.90 0.02 0.02) = 0.000% HB3 GLU- 29 - HN ALA 91 23.30 +/- 1.24 0.001% * 0.2863% (0.53 0.02 0.02) = 0.000% HB2 GLN 90 - HN TRP 27 17.32 +/- 0.94 0.007% * 0.0488% (0.09 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN TRP 27 19.56 +/- 0.19 0.003% * 0.0636% (0.12 0.02 0.02) = 0.000% HB2 GLU- 25 - HN ALA 91 21.66 +/- 0.68 0.002% * 0.1077% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN ALA 91 29.14 +/- 0.61 0.000% * 0.5148% (0.95 0.02 0.02) = 0.000% QB GLU- 36 - HN ALA 91 25.60 +/- 0.45 0.001% * 0.1357% (0.25 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 744 (1.86, 7.72, 122.85 ppm): 28 chemical-shift based assignments, quality = 0.991, support = 4.96, residual support = 32.3: HB3 GLN 90 - HN ALA 91 3.53 +/- 0.42 81.171% * 96.1729% (0.99 4.96 32.26) = 99.987% kept HB2 MET 92 - HN ALA 91 5.57 +/- 0.95 10.872% * 0.0603% (0.15 0.02 8.95) = 0.008% QB LYS+ 81 - HN ALA 91 8.80 +/- 0.66 0.427% * 0.3772% (0.97 0.02 0.02) = 0.002% HB3 GLN 30 - HN TRP 27 5.50 +/- 0.55 6.846% * 0.0120% (0.03 0.02 0.02) = 0.001% QB LYS+ 106 - HN ALA 91 10.58 +/- 0.60 0.136% * 0.3698% (0.95 0.02 0.02) = 0.001% HB ILE 56 - HN ALA 91 12.42 +/- 0.83 0.052% * 0.2213% (0.57 0.02 0.02) = 0.000% QB LYS+ 33 - HN TRP 27 9.63 +/- 0.67 0.238% * 0.0483% (0.12 0.02 0.02) = 0.000% HB3 PRO 52 - HN ALA 91 10.92 +/- 0.83 0.112% * 0.0975% (0.25 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ALA 91 15.33 +/- 0.79 0.014% * 0.3772% (0.97 0.02 0.02) = 0.000% QB LYS+ 81 - HN TRP 27 11.42 +/- 0.42 0.080% * 0.0466% (0.12 0.02 0.02) = 0.000% HB ILE 103 - HN ALA 91 17.07 +/- 0.75 0.007% * 0.3698% (0.95 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ALA 91 17.97 +/- 0.62 0.005% * 0.3831% (0.98 0.02 0.02) = 0.000% QB LYS+ 33 - HN ALA 91 22.53 +/- 0.61 0.001% * 0.3909% (1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HN TRP 27 16.48 +/- 1.31 0.010% * 0.0479% (0.12 0.02 0.02) = 0.000% QB LYS+ 106 - HN TRP 27 17.01 +/- 0.55 0.007% * 0.0457% (0.12 0.02 0.02) = 0.000% HB3 GLN 30 - HN ALA 91 19.56 +/- 0.66 0.003% * 0.0975% (0.25 0.02 0.02) = 0.000% HB ILE 103 - HN TRP 27 18.13 +/- 0.73 0.005% * 0.0457% (0.12 0.02 0.02) = 0.000% HG3 PRO 68 - HN ALA 91 28.50 +/- 1.00 0.000% * 0.3608% (0.92 0.02 0.02) = 0.000% HB3 ASP- 105 - HN TRP 27 21.81 +/- 0.37 0.002% * 0.0473% (0.12 0.02 0.02) = 0.000% HG LEU 123 - HN ALA 91 25.37 +/- 0.89 0.001% * 0.0975% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN TRP 27 19.42 +/- 0.31 0.003% * 0.0199% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ALA 91 28.17 +/- 0.71 0.000% * 0.1607% (0.41 0.02 0.02) = 0.000% HG3 PRO 68 - HN TRP 27 23.48 +/- 0.68 0.001% * 0.0446% (0.11 0.02 0.02) = 0.000% HB ILE 56 - HN TRP 27 22.65 +/- 0.54 0.001% * 0.0273% (0.07 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN TRP 27 25.47 +/- 1.00 0.001% * 0.0466% (0.12 0.02 0.02) = 0.000% HB2 MET 92 - HN TRP 27 21.89 +/- 0.74 0.002% * 0.0075% (0.02 0.02 0.02) = 0.000% HB3 PRO 52 - HN TRP 27 25.36 +/- 0.61 0.001% * 0.0120% (0.03 0.02 0.02) = 0.000% HG LEU 123 - HN TRP 27 27.69 +/- 1.02 0.000% * 0.0120% (0.03 0.02 0.02) = 0.000% Distance limit 3.72 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 = 3.08, residual support = 12.3: O QB ALA 91 - HN ALA 91 2.36 +/- 0.11 98.980% * 95.5713% (0.92 3.08 12.34) = 99.999% kept QG2 THR 23 - HN TRP 27 5.33 +/- 0.34 0.940% * 0.0342% (0.05 0.02 2.47) = 0.000% QG2 ILE 56 - HN ALA 91 9.62 +/- 0.85 0.025% * 0.6215% (0.92 0.02 0.02) = 0.000% QB ALA 34 - HN TRP 27 9.67 +/- 0.18 0.022% * 0.0636% (0.09 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN ALA 91 13.51 +/- 1.18 0.004% * 0.2527% (0.38 0.02 0.02) = 0.000% HG13 ILE 19 - HN TRP 27 11.25 +/- 0.48 0.009% * 0.0505% (0.07 0.02 0.02) = 0.000% QG2 THR 23 - HN ALA 91 15.83 +/- 0.72 0.001% * 0.2768% (0.41 0.02 0.02) = 0.000% QB ALA 34 - HN ALA 91 18.37 +/- 0.44 0.000% * 0.5145% (0.76 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN TRP 27 11.65 +/- 0.65 0.008% * 0.0312% (0.05 0.02 0.02) = 0.000% HG LEU 71 - HN TRP 27 12.35 +/- 1.28 0.006% * 0.0284% (0.04 0.02 0.02) = 0.000% QG2 THR 39 - HN TRP 27 14.40 +/- 0.59 0.002% * 0.0768% (0.11 0.02 0.02) = 0.000% QG2 THR 39 - HN ALA 91 21.64 +/- 0.48 0.000% * 0.6215% (0.92 0.02 0.02) = 0.000% HG13 ILE 19 - HN ALA 91 22.17 +/- 0.76 0.000% * 0.4083% (0.61 0.02 0.02) = 0.000% QG2 ILE 56 - HN TRP 27 17.09 +/- 1.09 0.001% * 0.0768% (0.11 0.02 0.02) = 0.000% QB ALA 91 - HN TRP 27 17.27 +/- 0.39 0.001% * 0.0768% (0.11 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN TRP 27 18.89 +/- 0.43 0.000% * 0.0830% (0.12 0.02 0.02) = 0.000% HG LEU 71 - HN ALA 91 23.35 +/- 1.07 0.000% * 0.2296% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN ALA 91 24.18 +/- 0.82 0.000% * 0.2768% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ALA 91 29.13 +/- 0.88 0.000% * 0.6717% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN TRP 27 19.62 +/- 0.75 0.000% * 0.0342% (0.05 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 748 (4.63, 7.76, 120.90 ppm): 3 chemical-shift based assignments, quality = 0.175, support = 5.26, residual support = 160.3: O HA LYS+ 102 - HN LYS+ 102 2.93 +/- 0.01 99.988% * 97.0339% (0.18 5.26 160.26) = 100.000% kept HA LEU 71 - HN LYS+ 102 13.58 +/- 1.00 0.011% * 0.8655% (0.41 0.02 0.02) = 0.000% HA ALA 20 - HN LYS+ 102 19.35 +/- 1.05 0.001% * 2.1006% (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 3.28 +/- 0.14 99.831% * 96.2258% (0.61 3.13 12.52) = 99.999% kept HA ALA 34 - HN LYS+ 102 10.05 +/- 1.01 0.132% * 0.4168% (0.41 0.02 0.02) = 0.001% HA ASN 28 - HN LYS+ 102 13.41 +/- 1.10 0.023% * 0.2528% (0.25 0.02 0.02) = 0.000% HA THR 26 - HN LYS+ 102 18.90 +/- 1.10 0.003% * 1.0048% (0.99 0.02 0.02) = 0.000% HA GLU- 114 - HN LYS+ 102 19.24 +/- 0.41 0.003% * 0.7747% (0.76 0.02 0.02) = 0.000% HA LEU 115 - HN LYS+ 102 18.01 +/- 0.43 0.004% * 0.2819% (0.28 0.02 0.02) = 0.000% HA ILE 19 - HN LYS+ 102 19.43 +/- 1.03 0.002% * 0.3129% (0.31 0.02 0.02) = 0.000% HA CYS 53 - HN LYS+ 102 23.67 +/- 0.66 0.001% * 0.5739% (0.57 0.02 0.02) = 0.000% HA GLU- 25 - HN LYS+ 102 19.19 +/- 1.13 0.003% * 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 3.26 +/- 0.43 99.990% * 97.9809% (0.28 3.13 12.52) = 100.000% kept HB2 TRP 27 - HN LYS+ 102 16.41 +/- 1.12 0.009% * 1.0096% (0.45 0.02 0.02) = 0.000% HD2 PRO 93 - HN LYS+ 102 22.94 +/- 0.39 0.001% * 1.0096% (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 = 0.78, support = 0.02, residual support = 0.02: QB GLU- 114 - HN LYS+ 102 16.73 +/- 0.49 17.624% * 12.0512% (0.84 0.02 0.02) = 21.135% kept HB ILE 19 - HN LYS+ 102 16.79 +/- 1.09 16.957% * 11.0262% (0.76 0.02 0.02) = 18.605% kept QB GLU- 15 - HN LYS+ 102 17.79 +/- 1.27 12.439% * 13.6482% (0.95 0.02 0.02) = 16.894% kept HG2 PRO 68 - HN LYS+ 102 18.20 +/- 2.75 14.636% * 9.9106% (0.69 0.02 0.02) = 14.434% kept HB3 PRO 68 - HN LYS+ 102 19.07 +/- 1.48 8.014% * 8.7509% (0.61 0.02 0.02) = 6.979% kept HG3 GLN 30 - HN LYS+ 102 16.45 +/- 1.12 19.311% * 3.5976% (0.25 0.02 0.02) = 6.913% kept HB3 GLU- 25 - HN LYS+ 102 21.44 +/- 1.18 3.963% * 14.4279% (1.00 0.02 0.02) = 5.689% kept HB2 GLN 17 - HN LYS+ 102 21.55 +/- 1.09 3.740% * 13.6482% (0.95 0.02 0.02) = 5.080% kept HB2 LYS+ 111 - HN LYS+ 102 22.03 +/- 0.52 3.316% * 12.9393% (0.90 0.02 0.02) = 4.270% kept Distance limit 4.32 A violated in 20 structures by 8.09 A, eliminated. Peak unassigned. Peak 752 (1.81, 7.76, 120.90 ppm): 10 chemical-shift based assignments, quality = 0.98, support = 4.77, residual support = 160.3: O QB LYS+ 102 - HN LYS+ 102 2.54 +/- 0.11 99.127% * 97.7134% (0.98 4.77 160.26) = 99.998% kept HG12 ILE 103 - HN LYS+ 102 5.96 +/- 0.40 0.648% * 0.1872% (0.45 0.02 22.61) = 0.001% HB VAL 41 - HN LYS+ 102 7.95 +/- 1.40 0.206% * 0.2533% (0.61 0.02 0.02) = 0.001% HB2 LEU 71 - HN LYS+ 102 11.22 +/- 1.13 0.016% * 0.3745% (0.90 0.02 0.02) = 0.000% QB LYS+ 66 - HN LYS+ 102 16.22 +/- 0.75 0.002% * 0.3343% (0.80 0.02 0.02) = 0.000% QB LYS+ 65 - HN LYS+ 102 19.34 +/- 0.78 0.001% * 0.3854% (0.92 0.02 0.02) = 0.000% HG2 PRO 93 - HN LYS+ 102 22.33 +/- 0.40 0.000% * 0.4093% (0.98 0.02 0.02) = 0.000% HG LEU 123 - HN LYS+ 102 19.14 +/- 0.73 0.001% * 0.0930% (0.22 0.02 0.02) = 0.000% HB3 GLN 17 - HN LYS+ 102 22.01 +/- 1.08 0.000% * 0.1567% (0.38 0.02 0.02) = 0.000% HB3 PRO 52 - HN LYS+ 102 26.91 +/- 0.52 0.000% * 0.0930% (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 = 3.93, residual support = 115.9: HG2 LYS+ 102 - HN LYS+ 102 3.51 +/- 0.35 58.376% * 60.1138% (0.28 4.50 160.26) = 72.050% kept QB LEU 98 - HN LYS+ 102 3.89 +/- 0.91 41.538% * 32.7718% (0.28 2.45 1.63) = 27.949% kept HD3 LYS+ 121 - HN LYS+ 102 13.58 +/- 1.73 0.028% * 0.5437% (0.57 0.02 0.02) = 0.000% HG LEU 73 - HN LYS+ 102 12.84 +/- 1.09 0.027% * 0.3605% (0.38 0.02 0.02) = 0.000% HB3 LEU 67 - HN LYS+ 102 14.47 +/- 1.63 0.012% * 0.7340% (0.76 0.02 0.02) = 0.000% HG LEU 80 - HN LYS+ 102 18.46 +/- 1.18 0.003% * 0.9519% (0.99 0.02 0.02) = 0.000% HG12 ILE 19 - HN LYS+ 102 18.72 +/- 1.37 0.003% * 0.9583% (1.00 0.02 0.02) = 0.000% QB ALA 61 - HN LYS+ 102 18.61 +/- 0.77 0.003% * 0.8613% (0.90 0.02 0.02) = 0.000% QG LYS+ 66 - HN LYS+ 102 17.69 +/- 0.95 0.004% * 0.5437% (0.57 0.02 0.02) = 0.000% QB ALA 110 - HN LYS+ 102 19.93 +/- 0.34 0.002% * 0.9583% (1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HN LYS+ 102 19.09 +/- 0.96 0.003% * 0.6974% (0.73 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LYS+ 102 19.10 +/- 0.96 0.002% * 0.5053% (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 = 0.713, support = 0.971, residual support = 0.616: QD2 LEU 104 - HN LYS+ 102 3.90 +/- 0.48 62.740% * 40.4662% (0.95 0.36 0.19) = 69.872% kept QD1 LEU 98 - HN LYS+ 102 4.95 +/- 0.79 21.143% * 51.1272% (0.18 2.43 1.63) = 29.751% kept QG1 VAL 41 - HN LYS+ 102 5.46 +/- 0.88 15.137% * 0.8201% (0.34 0.02 0.02) = 0.342% QG1 VAL 43 - HN LYS+ 102 8.21 +/- 0.88 0.941% * 1.2649% (0.53 0.02 0.02) = 0.033% QD1 ILE 19 - HN LYS+ 102 15.55 +/- 1.27 0.018% * 2.3988% (1.00 0.02 0.02) = 0.001% QG2 VAL 18 - HN LYS+ 102 15.63 +/- 0.95 0.016% * 1.8373% (0.76 0.02 0.02) = 0.001% QG2 THR 46 - HN LYS+ 102 18.88 +/- 0.73 0.005% * 2.0854% (0.87 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.01 A, kept. Peak 755 (3.88, 8.62, 127.39 ppm): 6 chemical-shift based assignments, quality = 0.607, support = 6.37, residual support = 40.3: O HA ILE 89 - HN GLN 90 2.72 +/- 0.28 99.970% * 98.6791% (0.61 6.37 40.27) = 100.000% kept HB3 SER 82 - HN GLN 90 11.40 +/- 0.78 0.027% * 0.0894% (0.18 0.02 0.02) = 0.000% HB THR 118 - HN GLN 90 16.56 +/- 0.31 0.002% * 0.4830% (0.95 0.02 0.02) = 0.000% HB THR 39 - HN GLN 90 23.21 +/- 0.84 0.000% * 0.2289% (0.45 0.02 0.02) = 0.000% HB3 SER 37 - HN GLN 90 25.09 +/- 0.83 0.000% * 0.3097% (0.61 0.02 0.02) = 0.000% QB SER 13 - HN GLN 90 27.15 +/- 1.51 0.000% * 0.2099% (0.41 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.05 A, kept. Peak 756 (2.26, 8.62, 127.39 ppm): 10 chemical-shift based assignments, quality = 0.897, support = 5.68, residual support = 89.8: QG GLN 90 - HN GLN 90 3.10 +/- 0.47 99.080% * 97.8113% (0.90 5.68 89.82) = 99.998% kept HG3 MET 92 - HN GLN 90 8.18 +/- 0.95 0.837% * 0.2328% (0.61 0.02 0.02) = 0.002% HB2 ASP- 44 - HN GLN 90 11.25 +/- 0.74 0.064% * 0.2787% (0.73 0.02 0.02) = 0.000% HB3 PHE 72 - HN GLN 90 16.98 +/- 1.06 0.006% * 0.3205% (0.84 0.02 0.02) = 0.000% HG12 ILE 119 - HN GLN 90 17.93 +/- 0.70 0.004% * 0.3804% (0.99 0.02 0.02) = 0.000% HB2 ASP- 105 - HN GLN 90 16.23 +/- 0.37 0.006% * 0.0957% (0.25 0.02 0.02) = 0.000% HB2 GLU- 29 - HN GLN 90 20.34 +/- 0.94 0.002% * 0.2787% (0.73 0.02 0.02) = 0.000% QG GLU- 14 - HN GLN 90 23.34 +/- 1.66 0.001% * 0.2933% (0.76 0.02 0.02) = 0.000% QG GLU- 15 - HN GLN 90 22.72 +/- 1.34 0.001% * 0.2328% (0.61 0.02 0.02) = 0.000% QB MET 11 - HN GLN 90 31.29 +/- 2.26 0.000% * 0.0759% (0.20 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 758 (1.87, 8.62, 127.39 ppm): 13 chemical-shift based assignments, quality = 0.923, support = 5.59, residual support = 89.8: O HB3 GLN 90 - HN GLN 90 3.52 +/- 0.20 96.436% * 96.8635% (0.92 5.59 89.82) = 99.992% kept QB LYS+ 81 - HN GLN 90 7.75 +/- 0.67 0.935% * 0.3623% (0.97 0.02 0.02) = 0.004% HB2 MET 92 - HN GLN 90 7.20 +/- 0.98 2.339% * 0.1409% (0.38 0.02 0.02) = 0.004% QB LYS+ 106 - HN GLN 90 10.16 +/- 0.51 0.184% * 0.3680% (0.98 0.02 0.02) = 0.001% HB ILE 56 - HN GLN 90 12.37 +/- 0.75 0.057% * 0.3256% (0.87 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN GLN 90 15.45 +/- 0.84 0.015% * 0.2726% (0.73 0.02 0.02) = 0.000% HB ILE 103 - HN GLN 90 16.05 +/- 0.67 0.011% * 0.2579% (0.69 0.02 0.02) = 0.000% HB3 ASP- 105 - HN GLN 90 17.22 +/- 0.36 0.007% * 0.2869% (0.76 0.02 0.02) = 0.000% HB3 GLN 30 - HN GLN 90 17.08 +/- 0.98 0.008% * 0.1975% (0.53 0.02 0.02) = 0.000% QB LYS+ 33 - HN GLN 90 20.38 +/- 0.88 0.003% * 0.3256% (0.87 0.02 0.02) = 0.000% HB3 PRO 58 - HN GLN 90 19.12 +/- 0.42 0.004% * 0.0836% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN GLN 90 26.30 +/- 0.65 0.001% * 0.2726% (0.73 0.02 0.02) = 0.000% HG3 PRO 68 - HN GLN 90 26.75 +/- 0.95 0.001% * 0.2429% (0.65 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.11 A, kept. Peak 759 (0.64, 8.62, 127.39 ppm): 1 chemical-shift based assignment, quality = 0.647, support = 7.22, residual support = 40.3: QG2 ILE 89 - HN GLN 90 1.81 +/- 0.28 100.000% *100.0000% (0.65 7.22 40.27) = 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 = 5.82, residual support = 40.3: QD1 ILE 89 - HN GLN 90 4.11 +/- 0.23 92.567% * 99.5409% (0.49 5.82 40.27) = 99.986% kept QG2 VAL 83 - HN GLN 90 6.77 +/- 0.70 5.277% * 0.1753% (0.25 0.02 0.02) = 0.010% QG2 VAL 75 - HN GLN 90 7.88 +/- 0.92 2.073% * 0.1753% (0.25 0.02 0.02) = 0.004% QG2 VAL 42 - HN GLN 90 13.40 +/- 0.71 0.082% * 0.1085% (0.15 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.04 A, kept. Peak 761 (3.98, 7.91, 118.70 ppm): 13 chemical-shift based assignments, quality = 0.991, support = 4.12, residual support = 6.65: O HA ALA 88 - HN ILE 89 3.02 +/- 0.12 95.918% * 97.1625% (0.99 4.12 6.65) = 99.995% kept QB SER 85 - HN ILE 89 5.20 +/- 0.32 3.951% * 0.1060% (0.22 0.02 0.02) = 0.004% HB2 SER 82 - HN ILE 89 9.45 +/- 0.41 0.107% * 0.3080% (0.65 0.02 0.02) = 0.000% HA SER 48 - HN ILE 89 14.73 +/- 1.02 0.008% * 0.4595% (0.97 0.02 0.02) = 0.000% HD2 PRO 52 - HN ILE 89 14.55 +/- 0.38 0.008% * 0.4130% (0.87 0.02 0.02) = 0.000% HA GLN 32 - HN ILE 89 19.60 +/- 0.33 0.001% * 0.4667% (0.98 0.02 0.02) = 0.000% HA VAL 18 - HN ILE 89 18.72 +/- 0.43 0.002% * 0.2696% (0.57 0.02 0.02) = 0.000% HA GLU- 29 - HN ILE 89 19.41 +/- 0.25 0.001% * 0.2505% (0.53 0.02 0.02) = 0.000% HA LYS+ 33 - HN ILE 89 22.48 +/- 0.37 0.001% * 0.1787% (0.38 0.02 0.02) = 0.000% HA GLN 116 - HN ILE 89 21.35 +/- 0.50 0.001% * 0.0735% (0.15 0.02 0.02) = 0.000% HA VAL 70 - HN ILE 89 21.70 +/- 0.42 0.001% * 0.0735% (0.15 0.02 0.02) = 0.000% HA LYS+ 65 - HN ILE 89 23.90 +/- 0.44 0.000% * 0.1324% (0.28 0.02 0.02) = 0.000% HA2 GLY 16 - HN ILE 89 26.35 +/- 0.46 0.000% * 0.1060% (0.22 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.01 A, kept. Peak 762 (3.89, 7.91, 118.70 ppm): 6 chemical-shift based assignments, quality = 0.341, support = 5.97, residual support = 214.2: O HA ILE 89 - HN ILE 89 2.83 +/- 0.05 99.993% * 98.3471% (0.34 5.97 214.17) = 100.000% kept HB THR 118 - HN ILE 89 16.90 +/- 0.32 0.002% * 0.7017% (0.73 0.02 0.02) = 0.000% HA PHE 60 - HN ILE 89 15.59 +/- 0.27 0.004% * 0.2151% (0.22 0.02 0.02) = 0.000% HB THR 39 - HN ILE 89 21.84 +/- 0.48 0.000% * 0.2151% (0.22 0.02 0.02) = 0.000% HB3 SER 37 - HN ILE 89 23.50 +/- 0.65 0.000% * 0.3296% (0.34 0.02 0.02) = 0.000% QB SER 13 - HN ILE 89 27.62 +/- 1.63 0.000% * 0.1912% (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 = 5.54, residual support = 214.2: O HB ILE 89 - HN ILE 89 2.68 +/- 0.08 99.861% * 98.8963% (0.45 5.54 214.17) = 99.999% kept HB VAL 43 - HN ILE 89 8.87 +/- 0.28 0.079% * 0.4191% (0.53 0.02 0.02) = 0.000% QD LYS+ 81 - HN ILE 89 9.46 +/- 0.54 0.059% * 0.3571% (0.45 0.02 0.02) = 0.000% HB2 LYS+ 99 - HN ILE 89 18.83 +/- 0.34 0.001% * 0.3275% (0.41 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 764 (1.23, 7.91, 118.70 ppm): 9 chemical-shift based assignments, quality = 0.764, support = 5.73, residual support = 214.2: HG12 ILE 89 - HN ILE 89 1.88 +/- 0.18 99.921% * 97.9033% (0.76 5.73 214.17) = 100.000% kept QB ALA 91 - HN ILE 89 6.41 +/- 0.84 0.078% * 0.1381% (0.31 0.02 7.81) = 0.000% HG2 LYS+ 74 - HN ILE 89 13.08 +/- 0.84 0.001% * 0.3881% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 111 - HN ILE 89 15.94 +/- 0.55 0.000% * 0.3074% (0.69 0.02 0.02) = 0.000% HG LEU 71 - HN ILE 89 20.32 +/- 1.07 0.000% * 0.4013% (0.90 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN ILE 89 20.68 +/- 0.37 0.000% * 0.3737% (0.84 0.02 0.02) = 0.000% HG13 ILE 19 - HN ILE 89 20.21 +/- 0.46 0.000% * 0.2895% (0.65 0.02 0.02) = 0.000% QG2 THR 39 - HN ILE 89 19.00 +/- 0.46 0.000% * 0.1381% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ILE 89 24.73 +/- 0.84 0.000% * 0.0606% (0.14 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 765 (0.63, 7.91, 118.70 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 214.2: QG2 ILE 89 - HN ILE 89 3.71 +/- 0.03 98.133% * 99.7847% (1.00 6.31 214.17) = 99.997% kept QG1 VAL 83 - HN ILE 89 7.26 +/- 0.38 1.851% * 0.1665% (0.53 0.02 0.02) = 0.003% QD1 LEU 104 - HN ILE 89 16.07 +/- 0.66 0.015% * 0.0488% (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 = 5.49, residual support = 214.2: HG13 ILE 89 - HN ILE 89 2.67 +/- 0.38 100.000% *100.0000% (0.90 5.49 214.17) = 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 99.974% * 91.6032% (0.84 1.63 11.03) = 100.000% kept HB2 SER 82 - HN ALA 88 9.02 +/- 0.58 0.024% * 1.2050% (0.90 0.02 0.02) = 0.000% HA SER 48 - HN ALA 88 17.14 +/- 0.99 0.001% * 1.3170% (0.98 0.02 0.02) = 0.000% HD2 PRO 52 - HN ALA 88 16.96 +/- 0.41 0.001% * 0.8149% (0.61 0.02 0.02) = 0.000% HA GLN 32 - HN ALA 88 19.23 +/- 0.40 0.000% * 1.0759% (0.80 0.02 0.02) = 0.000% HA GLU- 29 - HN ALA 88 19.41 +/- 0.35 0.000% * 1.0759% (0.80 0.02 0.02) = 0.000% HA VAL 18 - HN ALA 88 20.27 +/- 0.42 0.000% * 1.1223% (0.84 0.02 0.02) = 0.000% HA LYS+ 33 - HN ALA 88 22.53 +/- 0.40 0.000% * 0.8692% (0.65 0.02 0.02) = 0.000% HA VAL 70 - HN ALA 88 22.45 +/- 0.43 0.000% * 0.4583% (0.34 0.02 0.02) = 0.000% HA GLN 116 - HN ALA 88 22.87 +/- 0.45 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 = 1.86, residual support = 11.0: O QB ALA 88 - HN ALA 88 2.88 +/- 0.05 95.245% * 91.2843% (0.73 1.86 11.03) = 99.987% kept QB ALA 84 - HN ALA 88 4.85 +/- 0.27 4.434% * 0.2088% (0.15 0.02 0.02) = 0.011% QG2 THR 77 - HN ALA 88 7.85 +/- 0.48 0.252% * 0.4616% (0.34 0.02 0.02) = 0.001% HB3 LEU 80 - HN ALA 88 10.88 +/- 0.93 0.038% * 0.9296% (0.69 0.02 0.02) = 0.000% HB2 LEU 31 - HN ALA 88 15.35 +/- 0.34 0.004% * 1.1304% (0.84 0.02 0.02) = 0.000% HB3 ASP- 44 - HN ALA 88 14.15 +/- 0.23 0.007% * 0.6067% (0.45 0.02 0.02) = 0.000% HG LEU 98 - HN ALA 88 12.83 +/- 1.06 0.014% * 0.3013% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN ALA 88 16.84 +/- 0.52 0.002% * 1.2137% (0.90 0.02 0.02) = 0.000% HB2 LEU 63 - HN ALA 88 18.94 +/- 0.36 0.001% * 0.7662% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN ALA 88 20.93 +/- 0.31 0.001% * 1.3533% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN ALA 88 23.72 +/- 0.59 0.000% * 1.3265% (0.98 0.02 0.02) = 0.000% QB ALA 124 - HN ALA 88 25.14 +/- 0.59 0.000% * 0.4177% (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 = 65.7: O HB2 TRP 87 - HN TRP 87 3.73 +/- 0.01 99.950% * 99.1873% (0.73 3.84 65.68) = 100.000% kept HB THR 46 - HN TRP 87 14.22 +/- 0.33 0.033% * 0.2427% (0.34 0.02 0.02) = 0.000% HB2 PHE 60 - HN TRP 87 16.52 +/- 0.50 0.013% * 0.4603% (0.65 0.02 0.02) = 0.000% HB2 HIS 122 - HN TRP 87 21.00 +/- 0.83 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 2.67 +/- 0.13 99.981% * 97.3943% (0.80 3.80 22.31) = 100.000% kept HB2 ASN 28 - HN TRP 87 14.57 +/- 0.43 0.004% * 0.6396% (1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HN TRP 87 14.33 +/- 0.28 0.004% * 0.3365% (0.53 0.02 0.02) = 0.000% HB2 ASP- 76 - HN TRP 87 12.87 +/- 0.32 0.008% * 0.0987% (0.15 0.02 0.02) = 0.000% QE LYS+ 33 - HN TRP 87 19.10 +/- 1.08 0.001% * 0.6269% (0.98 0.02 0.02) = 0.000% HB2 ASN 35 - HN TRP 87 17.53 +/- 0.67 0.001% * 0.2867% (0.45 0.02 0.02) = 0.000% QE LYS+ 65 - HN TRP 87 22.09 +/- 1.15 0.000% * 0.6172% (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 = 65.7: O HB3 TRP 87 - HN TRP 87 2.93 +/- 0.03 99.997% * 99.1360% (1.00 3.37 65.68) = 100.000% kept HG2 GLU- 25 - HN TRP 87 16.87 +/- 0.74 0.003% * 0.2867% (0.49 0.02 0.02) = 0.000% HG3 GLN 116 - HN TRP 87 24.45 +/- 0.47 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 = 0.526, support = 2.24, residual support = 4.78: QB ALA 88 - HN TRP 87 4.46 +/- 0.04 95.264% * 96.6869% (0.53 2.24 4.78) = 99.927% kept QG2 THR 77 - HN TRP 87 7.52 +/- 0.45 4.469% * 1.4691% (0.90 0.02 0.02) = 0.071% QG2 THR 23 - HN TRP 87 13.57 +/- 0.38 0.123% * 0.8618% (0.53 0.02 0.02) = 0.001% QB ALA 34 - HN TRP 87 13.55 +/- 0.31 0.124% * 0.3647% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN TRP 87 19.36 +/- 0.36 0.014% * 0.2528% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN TRP 87 21.87 +/- 0.58 0.007% * 0.3647% (0.22 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.13 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 4.15 +/- 0.13 53.606% * 76.2226% (0.76 2.26 15.41) = 79.383% kept QG2 VAL 83 - HN TRP 87 4.28 +/- 0.37 46.101% * 23.0134% (0.97 0.54 11.46) = 20.612% kept QD2 LEU 31 - HN TRP 87 9.98 +/- 0.52 0.293% * 0.7639% (0.87 0.02 2.14) = 0.004% 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 = 0.467, support = 0.896, residual support = 11.7: QG2 VAL 83 - HE1 TRP 87 1.89 +/- 0.52 97.458% * 27.0503% (0.45 0.86 11.46) = 93.428% kept QD1 ILE 89 - HE1 TRP 87 4.66 +/- 0.48 2.542% * 72.9497% (0.73 1.43 15.41) = 6.572% kept 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 = 13.4: QB SER 85 - HN ASP- 86 3.03 +/- 0.06 92.738% * 96.0049% (0.76 3.33 13.41) = 99.971% kept HA ALA 88 - HN ASP- 86 5.08 +/- 0.13 4.237% * 0.5178% (0.69 0.02 0.02) = 0.025% HB2 SER 82 - HN ASP- 86 5.65 +/- 0.69 2.921% * 0.1163% (0.15 0.02 0.02) = 0.004% HB THR 94 - HN ASP- 86 9.65 +/- 0.23 0.090% * 0.1163% (0.15 0.02 0.02) = 0.000% HA GLN 32 - HN ASP- 86 17.07 +/- 0.49 0.003% * 0.5474% (0.73 0.02 0.02) = 0.000% HD2 PRO 52 - HN ASP- 86 18.37 +/- 0.41 0.002% * 0.6760% (0.90 0.02 0.02) = 0.000% QB SER 48 - HN ASP- 86 15.05 +/- 0.66 0.006% * 0.1678% (0.22 0.02 0.02) = 0.000% HA SER 48 - HN ASP- 86 17.07 +/- 0.87 0.003% * 0.3379% (0.45 0.02 0.02) = 0.000% HA LYS+ 65 - HN ASP- 86 25.52 +/- 0.51 0.000% * 0.6296% (0.84 0.02 0.02) = 0.000% HA2 GLY 16 - HN ASP- 86 27.08 +/- 0.54 0.000% * 0.5761% (0.76 0.02 0.02) = 0.000% HA ALA 120 - HN ASP- 86 26.74 +/- 0.47 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 3.13 +/- 0.16 99.989% * 95.3191% (0.61 2.25 10.73) = 100.000% kept HB2 CYS 53 - HN ASP- 86 18.33 +/- 0.53 0.003% * 1.3481% (0.97 0.02 0.02) = 0.000% HA GLN 30 - HN ASP- 86 17.10 +/- 0.45 0.004% * 0.8473% (0.61 0.02 0.02) = 0.000% HD3 PRO 52 - HN ASP- 86 19.36 +/- 0.48 0.002% * 0.7350% (0.53 0.02 0.02) = 0.000% HA GLU- 100 - HN ASP- 86 19.65 +/- 0.46 0.002% * 0.7909% (0.57 0.02 0.02) = 0.000% HD2 PRO 58 - HN ASP- 86 22.86 +/- 0.38 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 2.55 +/- 0.30 99.987% * 98.4817% (0.98 4.87 40.95) = 100.000% kept HB2 ASN 28 - HN ASP- 86 13.54 +/- 0.51 0.006% * 0.3698% (0.90 0.02 0.02) = 0.000% HB2 ASP- 78 - HN ASP- 86 13.68 +/- 0.37 0.005% * 0.1147% (0.28 0.02 0.02) = 0.000% HB2 ASN 35 - HN ASP- 86 17.79 +/- 0.73 0.001% * 0.2994% (0.73 0.02 0.02) = 0.000% QE LYS+ 33 - HN ASP- 86 19.23 +/- 1.27 0.001% * 0.3302% (0.80 0.02 0.02) = 0.000% QE LYS+ 65 - HN ASP- 86 23.35 +/- 1.20 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 2.70 +/- 0.63 99.941% * 96.0949% (0.41 3.56 40.95) = 99.999% kept HG3 MET 96 - HN ASP- 86 10.79 +/- 0.45 0.055% * 1.3024% (0.99 0.02 0.02) = 0.001% HG2 GLU- 29 - HN ASP- 86 17.44 +/- 0.68 0.003% * 0.3653% (0.28 0.02 0.02) = 0.000% HG2 GLU- 36 - HN ASP- 86 22.68 +/- 0.48 0.001% * 1.1398% (0.87 0.02 0.02) = 0.000% HB3 ASP- 62 - HN ASP- 86 23.23 +/- 0.67 0.000% * 1.0976% (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 98.883% * 95.7841% (0.76 3.15 18.08) = 99.995% kept HA ALA 88 - HN SER 85 4.97 +/- 0.22 0.695% * 0.5464% (0.69 0.02 0.02) = 0.004% HB2 SER 82 - HN SER 85 5.45 +/- 0.28 0.404% * 0.1227% (0.15 0.02 2.00) = 0.001% HB THR 94 - HN SER 85 9.60 +/- 0.32 0.013% * 0.1227% (0.15 0.02 0.02) = 0.000% QB SER 48 - HN SER 85 13.23 +/- 0.74 0.002% * 0.1771% (0.22 0.02 0.02) = 0.000% HA SER 48 - HN SER 85 15.27 +/- 0.98 0.001% * 0.3566% (0.45 0.02 0.02) = 0.000% HD2 PRO 52 - HN SER 85 17.08 +/- 0.57 0.000% * 0.7134% (0.90 0.02 0.02) = 0.000% HA GLN 32 - HN SER 85 18.89 +/- 0.51 0.000% * 0.5776% (0.73 0.02 0.02) = 0.000% HA LYS+ 65 - HN SER 85 26.06 +/- 0.55 0.000% * 0.6644% (0.84 0.02 0.02) = 0.000% HA2 GLY 16 - HN SER 85 27.74 +/- 0.48 0.000% * 0.6079% (0.76 0.02 0.02) = 0.000% HA ALA 120 - HN SER 85 27.80 +/- 0.41 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 99.791% * 96.1682% (0.49 3.27 20.75) = 99.999% kept HA VAL 75 - HN SER 85 10.45 +/- 0.58 0.185% * 0.6359% (0.53 0.02 0.02) = 0.001% HB2 TRP 49 - HN SER 85 17.72 +/- 0.79 0.008% * 0.8302% (0.69 0.02 0.02) = 0.000% HA2 GLY 109 - HN SER 85 16.68 +/- 0.68 0.011% * 0.3730% (0.31 0.02 0.02) = 0.000% HA THR 118 - HN SER 85 22.39 +/- 0.25 0.002% * 0.7330% (0.61 0.02 0.02) = 0.000% HA ILE 119 - HN SER 85 23.31 +/- 0.52 0.001% * 0.9236% (0.76 0.02 0.02) = 0.000% HD3 PRO 58 - HN SER 85 21.73 +/- 0.43 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 2.60 +/- 0.13 99.800% * 95.9096% (1.00 3.87 20.75) = 99.999% kept HB3 LEU 80 - HN SER 85 7.73 +/- 0.70 0.178% * 0.2615% (0.53 0.02 0.02) = 0.000% HG LEU 98 - HN SER 85 14.77 +/- 0.99 0.003% * 0.4797% (0.97 0.02 0.02) = 0.000% HB3 PRO 93 - HN SER 85 15.10 +/- 0.37 0.003% * 0.4970% (1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HN SER 85 14.67 +/- 0.38 0.003% * 0.3799% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN SER 85 15.24 +/- 0.59 0.003% * 0.3015% (0.61 0.02 0.02) = 0.000% HB3 LEU 73 - HN SER 85 14.63 +/- 0.68 0.003% * 0.1865% (0.38 0.02 0.02) = 0.000% HB2 LEU 31 - HN SER 85 14.84 +/- 0.42 0.003% * 0.1865% (0.38 0.02 0.02) = 0.000% HB2 LEU 63 - HN SER 85 20.17 +/- 0.49 0.000% * 0.3215% (0.65 0.02 0.02) = 0.000% HB VAL 42 - HN SER 85 17.96 +/- 0.37 0.001% * 0.1534% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN SER 85 20.38 +/- 1.30 0.001% * 0.2043% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN SER 85 19.89 +/- 0.56 0.001% * 0.1534% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN SER 85 21.27 +/- 0.95 0.000% * 0.1239% (0.25 0.02 0.02) = 0.000% QB ALA 124 - HN SER 85 27.09 +/- 0.59 0.000% * 0.4458% (0.90 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN SER 85 24.85 +/- 0.42 0.000% * 0.2419% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN SER 85 25.34 +/- 0.85 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 = 3.94, residual support = 18.2: O HA ALA 84 - HN ALA 84 2.80 +/- 0.03 99.763% * 96.7960% (0.49 3.94 18.18) = 99.999% kept HA VAL 75 - HN ALA 84 7.83 +/- 0.54 0.231% * 0.5317% (0.53 0.02 0.02) = 0.001% HB2 TRP 49 - HN ALA 84 17.05 +/- 0.54 0.002% * 0.6942% (0.69 0.02 0.02) = 0.000% HA2 GLY 109 - HN ALA 84 16.90 +/- 0.56 0.002% * 0.3119% (0.31 0.02 0.02) = 0.000% HA ILE 119 - HN ALA 84 22.14 +/- 0.59 0.000% * 0.7723% (0.76 0.02 0.02) = 0.000% HA THR 118 - HN ALA 84 21.73 +/- 0.30 0.000% * 0.6129% (0.61 0.02 0.02) = 0.000% HD3 PRO 58 - HN ALA 84 20.36 +/- 0.39 0.001% * 0.2810% (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 = 5.33, residual support = 41.7: HB VAL 83 - HN ALA 84 3.14 +/- 0.25 99.923% * 97.8474% (0.99 5.33 41.68) = 100.000% kept HD2 LYS+ 74 - HN ALA 84 12.09 +/- 0.79 0.034% * 0.1524% (0.41 0.02 0.02) = 0.000% QD LYS+ 102 - HN ALA 84 17.62 +/- 1.49 0.005% * 0.2692% (0.73 0.02 0.02) = 0.000% HG3 PRO 93 - HN ALA 84 15.64 +/- 0.37 0.007% * 0.1951% (0.53 0.02 0.02) = 0.000% HB3 MET 92 - HN ALA 84 13.46 +/- 0.62 0.020% * 0.0649% (0.18 0.02 0.02) = 0.000% QB ALA 57 - HN ALA 84 16.03 +/- 0.38 0.006% * 0.0649% (0.18 0.02 0.02) = 0.000% QD LYS+ 65 - HN ALA 84 21.94 +/- 0.69 0.001% * 0.3578% (0.97 0.02 0.02) = 0.000% QD LYS+ 38 - HN ALA 84 22.46 +/- 0.47 0.001% * 0.3675% (0.99 0.02 0.02) = 0.000% HB2 LYS+ 121 - HN ALA 84 22.97 +/- 0.42 0.001% * 0.3507% (0.95 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN ALA 84 22.52 +/- 0.50 0.001% * 0.0924% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN ALA 84 22.26 +/- 0.50 0.001% * 0.0572% (0.15 0.02 0.02) = 0.000% HB2 LEU 123 - HN ALA 84 27.87 +/- 0.67 0.000% * 0.1805% (0.49 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.07 A, kept. Peak 785 (1.36, 7.58, 119.96 ppm): 16 chemical-shift based assignments, quality = 0.867, support = 4.23, residual support = 18.2: O QB ALA 84 - HN ALA 84 2.01 +/- 0.04 99.400% * 95.6311% (0.87 4.23 18.18) = 99.999% kept HB3 LEU 80 - HN ALA 84 5.15 +/- 0.77 0.592% * 0.1449% (0.28 0.02 0.02) = 0.001% HB3 LEU 73 - HN ALA 84 12.20 +/- 0.72 0.002% * 0.3371% (0.65 0.02 0.02) = 0.000% HG LEU 98 - HN ALA 84 13.78 +/- 1.07 0.001% * 0.3983% (0.76 0.02 0.02) = 0.000% HB3 ASP- 44 - HN ALA 84 12.87 +/- 0.31 0.001% * 0.2537% (0.49 0.02 0.02) = 0.000% HB3 PRO 93 - HN ALA 84 14.28 +/- 0.34 0.001% * 0.4674% (0.90 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ALA 84 15.16 +/- 0.63 0.001% * 0.4521% (0.87 0.02 0.02) = 0.000% HB2 LEU 31 - HN ALA 84 13.30 +/- 0.28 0.001% * 0.0913% (0.18 0.02 0.02) = 0.000% HB VAL 42 - HN ALA 84 16.24 +/- 0.45 0.000% * 0.2951% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ALA 84 20.20 +/- 1.26 0.000% * 0.3580% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN ALA 84 19.29 +/- 1.00 0.000% * 0.2537% (0.49 0.02 0.02) = 0.000% HB2 LEU 63 - HN ALA 84 18.47 +/- 0.55 0.000% * 0.1956% (0.38 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ALA 84 24.30 +/- 0.40 0.000% * 0.3983% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN ALA 84 23.21 +/- 0.77 0.000% * 0.2951% (0.57 0.02 0.02) = 0.000% QB ALA 124 - HN ALA 84 26.04 +/- 0.63 0.000% * 0.3371% (0.65 0.02 0.02) = 0.000% QB ALA 12 - HN ALA 84 24.84 +/- 1.40 0.000% * 0.0913% (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 = 0.692, support = 5.74, residual support = 40.9: QG1 VAL 83 - HN ALA 84 4.15 +/- 0.13 73.663% * 93.3305% (0.69 5.85 41.68) = 98.068% kept QD2 LEU 80 - HN ALA 84 5.17 +/- 0.75 25.962% * 5.2131% (0.95 0.24 0.02) = 1.931% kept QD1 LEU 73 - HN ALA 84 10.28 +/- 0.37 0.314% * 0.2819% (0.61 0.02 0.02) = 0.001% QD1 LEU 63 - HN ALA 84 14.42 +/- 0.33 0.041% * 0.2819% (0.61 0.02 0.02) = 0.000% QD1 LEU 104 - HN ALA 84 17.81 +/- 0.78 0.012% * 0.4637% (1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HN ALA 84 18.69 +/- 0.55 0.009% * 0.4290% (0.92 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 = 6.34, residual support = 41.7: QG2 VAL 83 - HN ALA 84 3.25 +/- 0.47 94.901% * 99.3008% (0.76 6.34 41.68) = 99.990% kept QD1 ILE 89 - HN ALA 84 5.83 +/- 0.34 3.795% * 0.1994% (0.49 0.02 13.62) = 0.008% QG2 VAL 43 - HN ALA 84 7.14 +/- 0.41 1.154% * 0.0912% (0.22 0.02 0.02) = 0.001% QD2 LEU 31 - HN ALA 84 9.96 +/- 0.53 0.149% * 0.4087% (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 = 20.6: HB2 SER 82 - HN VAL 83 3.36 +/- 0.38 99.601% * 97.0082% (0.75 4.10 20.56) = 99.999% kept HA ALA 88 - HN VAL 83 9.01 +/- 0.29 0.333% * 0.2682% (0.43 0.02 0.02) = 0.001% HA GLU- 29 - HN VAL 83 13.87 +/- 0.36 0.024% * 0.4644% (0.74 0.02 0.02) = 0.000% HA SER 48 - HN VAL 83 15.48 +/- 0.73 0.013% * 0.3793% (0.60 0.02 0.02) = 0.000% HA GLN 32 - HN VAL 83 15.74 +/- 0.50 0.012% * 0.2492% (0.40 0.02 0.02) = 0.000% HA VAL 18 - HN VAL 83 17.55 +/- 0.66 0.006% * 0.4695% (0.75 0.02 0.02) = 0.000% HA LYS+ 33 - HN VAL 83 18.75 +/- 0.60 0.004% * 0.4249% (0.68 0.02 0.02) = 0.000% HD2 PRO 52 - HN VAL 83 18.61 +/- 0.49 0.004% * 0.1616% (0.26 0.02 0.02) = 0.000% HA VAL 70 - HN VAL 83 21.29 +/- 0.61 0.002% * 0.2873% (0.46 0.02 0.02) = 0.000% HA GLN 116 - HN VAL 83 26.01 +/- 0.76 0.001% * 0.2873% (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 = 86.8: O HA VAL 83 - HN VAL 83 2.79 +/- 0.02 99.992% * 97.7228% (0.46 4.74 86.77) = 100.000% kept HA GLN 30 - HN VAL 83 14.55 +/- 0.55 0.005% * 0.4122% (0.46 0.02 0.02) = 0.000% HB2 CYS 53 - HN VAL 83 17.97 +/- 0.52 0.001% * 0.6559% (0.73 0.02 0.02) = 0.000% HD3 PRO 52 - HN VAL 83 19.81 +/- 0.58 0.001% * 0.3576% (0.40 0.02 0.02) = 0.000% HA GLU- 100 - HN VAL 83 20.10 +/- 0.60 0.001% * 0.3848% (0.43 0.02 0.02) = 0.000% HD2 PRO 58 - HN VAL 83 22.72 +/- 0.54 0.000% * 0.4668% (0.52 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 = 86.8: O HB VAL 83 - HN VAL 83 2.33 +/- 0.42 99.987% * 97.6239% (0.75 4.81 86.77) = 100.000% kept HD2 LYS+ 74 - HN VAL 83 12.98 +/- 0.77 0.006% * 0.1682% (0.31 0.02 0.02) = 0.000% QD LYS+ 102 - HN VAL 83 17.48 +/- 1.55 0.002% * 0.2972% (0.55 0.02 0.02) = 0.000% HG3 PRO 93 - HN VAL 83 17.93 +/- 0.47 0.001% * 0.2153% (0.40 0.02 0.02) = 0.000% HB3 MET 92 - HN VAL 83 15.97 +/- 0.70 0.002% * 0.0717% (0.13 0.02 0.02) = 0.000% QD LYS+ 38 - HN VAL 83 21.60 +/- 0.54 0.000% * 0.4056% (0.75 0.02 0.02) = 0.000% QD LYS+ 65 - HN VAL 83 22.42 +/- 0.71 0.000% * 0.3949% (0.73 0.02 0.02) = 0.000% QB ALA 57 - HN VAL 83 17.37 +/- 0.47 0.001% * 0.0717% (0.13 0.02 0.02) = 0.000% HB2 LYS+ 121 - HN VAL 83 24.14 +/- 0.62 0.000% * 0.3871% (0.71 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN VAL 83 24.82 +/- 0.50 0.000% * 0.1020% (0.19 0.02 0.02) = 0.000% HB2 LEU 123 - HN VAL 83 28.88 +/- 0.90 0.000% * 0.1992% (0.37 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN VAL 83 24.58 +/- 0.54 0.000% * 0.0631% (0.12 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.04 A, kept. Peak 791 (1.39, 6.59, 123.60 ppm): 13 chemical-shift based assignments, quality = 0.187, support = 0.0198, residual support = 0.127: HB2 LEU 80 - HN VAL 83 3.42 +/- 0.72 99.682% * 2.8578% (0.19 0.02 0.13) = 99.124% kept HB3 LEU 73 - HN VAL 83 11.62 +/- 0.80 0.122% * 9.9416% (0.65 0.02 0.02) = 0.423% QB LEU 98 - HN VAL 83 13.26 +/- 0.55 0.056% * 7.8727% (0.52 0.02 0.02) = 0.153% HB3 LYS+ 74 - HN VAL 83 12.88 +/- 0.59 0.072% * 4.7118% (0.31 0.02 0.02) = 0.117% HB VAL 42 - HN VAL 83 16.64 +/- 0.62 0.014% * 10.5799% (0.70 0.02 0.02) = 0.052% HG3 LYS+ 33 - HN VAL 83 17.86 +/- 1.23 0.011% * 11.0607% (0.73 0.02 0.02) = 0.044% HG3 LYS+ 106 - HN VAL 83 16.43 +/- 0.70 0.016% * 7.4142% (0.49 0.02 0.02) = 0.042% HG3 LYS+ 102 - HN VAL 83 20.00 +/- 1.42 0.005% * 9.5730% (0.63 0.02 0.02) = 0.017% HB3 PRO 93 - HN VAL 83 16.43 +/- 0.48 0.015% * 1.7684% (0.12 0.02 0.02) = 0.009% HG3 LYS+ 65 - HN VAL 83 23.85 +/- 0.77 0.002% * 10.5799% (0.70 0.02 0.02) = 0.006% QB ALA 12 - HN VAL 83 23.86 +/- 1.58 0.001% * 10.5799% (0.70 0.02 0.02) = 0.005% HD3 LYS+ 121 - HN VAL 83 23.88 +/- 1.68 0.002% * 4.3014% (0.28 0.02 0.02) = 0.003% HB2 LYS+ 112 - HN VAL 83 26.44 +/- 0.54 0.001% * 8.7588% (0.58 0.02 0.02) = 0.003% Distance limit 3.70 A violated in 3 structures by 0.20 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 = 0.727, support = 5.21, residual support = 82.6: QG1 VAL 83 - HN VAL 83 2.42 +/- 0.40 72.651% * 87.7238% (0.75 5.38 86.77) = 95.220% kept QD2 LEU 80 - HN VAL 83 3.57 +/- 1.09 27.251% * 11.7404% (0.31 1.74 0.13) = 4.780% kept QG2 ILE 89 - HN VAL 83 7.38 +/- 0.13 0.097% * 0.1995% (0.46 0.02 0.02) = 0.000% QD1 LEU 104 - HN VAL 83 18.15 +/- 0.90 0.000% * 0.2128% (0.49 0.02 0.02) = 0.000% QD2 LEU 115 - HN VAL 83 20.12 +/- 0.71 0.000% * 0.1235% (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 = 5.31, residual support = 86.8: QG2 VAL 83 - HN VAL 83 3.39 +/- 0.56 98.481% * 99.4001% (0.74 5.31 86.77) = 99.995% kept QD1 ILE 89 - HN VAL 83 7.43 +/- 0.46 1.156% * 0.3684% (0.73 0.02 0.02) = 0.004% QD2 LEU 31 - HN VAL 83 9.06 +/- 0.61 0.363% * 0.2315% (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 = 4.0, residual support = 33.4: O HB2 SER 82 - HN SER 82 3.00 +/- 0.55 99.849% * 96.6244% (0.87 4.00 33.36) = 100.000% kept HA ALA 88 - HN SER 82 9.75 +/- 0.20 0.123% * 0.1549% (0.28 0.02 0.02) = 0.000% HA GLU- 29 - HN SER 82 15.54 +/- 0.54 0.008% * 0.5270% (0.95 0.02 0.02) = 0.000% HA SER 48 - HN SER 82 15.08 +/- 0.69 0.010% * 0.2712% (0.49 0.02 0.02) = 0.000% HA VAL 18 - HN SER 82 19.52 +/- 0.61 0.002% * 0.5143% (0.92 0.02 0.02) = 0.000% HA LYS+ 33 - HN SER 82 20.95 +/- 0.73 0.001% * 0.5558% (1.00 0.02 0.02) = 0.000% HA GLN 32 - HN SER 82 17.95 +/- 0.63 0.003% * 0.1389% (0.25 0.02 0.02) = 0.000% HA VAL 70 - HN SER 82 23.82 +/- 0.56 0.001% * 0.4996% (0.90 0.02 0.02) = 0.000% HD2 PRO 52 - HN SER 82 18.93 +/- 0.44 0.002% * 0.0754% (0.14 0.02 0.02) = 0.000% HA GLN 116 - HN SER 82 28.00 +/- 0.65 0.000% * 0.4996% (0.90 0.02 0.02) = 0.000% HB2 SER 37 - HN SER 82 25.23 +/- 0.82 0.000% * 0.1389% (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 = 3.4, residual support = 33.4: O HB3 SER 82 - HN SER 82 2.39 +/- 0.36 99.979% * 95.8406% (0.69 3.40 33.36) = 100.000% kept HA ILE 89 - HN SER 82 10.65 +/- 0.17 0.019% * 0.8214% (1.00 0.02 0.02) = 0.000% HA GLN 30 - HN SER 82 16.56 +/- 0.67 0.001% * 0.1267% (0.15 0.02 0.02) = 0.000% HB THR 39 - HN SER 82 22.98 +/- 0.65 0.000% * 0.7927% (0.97 0.02 0.02) = 0.000% HB3 SER 37 - HN SER 82 23.77 +/- 0.91 0.000% * 0.8214% (1.00 0.02 0.02) = 0.000% HB THR 118 - HN SER 82 23.90 +/- 0.41 0.000% * 0.6577% (0.80 0.02 0.02) = 0.000% HD3 PRO 52 - HN SER 82 20.01 +/- 0.54 0.000% * 0.1625% (0.20 0.02 0.02) = 0.000% QB SER 13 - HN SER 82 26.32 +/- 1.81 0.000% * 0.7770% (0.95 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 = 4.5, residual support = 13.1: QB LYS+ 81 - HN SER 82 2.95 +/- 0.10 99.777% * 96.3124% (0.97 4.50 13.09) = 99.999% kept HB3 GLN 90 - HN SER 82 8.73 +/- 1.51 0.199% * 0.4095% (0.92 0.02 0.02) = 0.001% HB3 GLN 30 - HN SER 82 14.04 +/- 0.82 0.009% * 0.2334% (0.53 0.02 0.02) = 0.000% QB LYS+ 106 - HN SER 82 15.69 +/- 0.51 0.005% * 0.4348% (0.98 0.02 0.02) = 0.000% QB LYS+ 33 - HN SER 82 17.75 +/- 0.91 0.002% * 0.3848% (0.87 0.02 0.02) = 0.000% HB2 MET 92 - HN SER 82 16.60 +/- 0.92 0.003% * 0.1665% (0.38 0.02 0.02) = 0.000% HB ILE 103 - HN SER 82 18.55 +/- 0.81 0.002% * 0.3047% (0.69 0.02 0.02) = 0.000% HB ILE 56 - HN SER 82 21.02 +/- 0.76 0.001% * 0.3848% (0.87 0.02 0.02) = 0.000% HB3 ASP- 105 - HN SER 82 22.81 +/- 0.43 0.000% * 0.3390% (0.76 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN SER 82 23.33 +/- 0.98 0.000% * 0.3221% (0.73 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN SER 82 25.77 +/- 0.50 0.000% * 0.3221% (0.73 0.02 0.02) = 0.000% HG3 PRO 68 - HN SER 82 29.72 +/- 0.92 0.000% * 0.2870% (0.65 0.02 0.02) = 0.000% HB3 PRO 58 - HN SER 82 26.23 +/- 0.46 0.000% * 0.0988% (0.22 0.02 0.02) = 0.000% Distance limit 3.48 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 = 0.892, support = 3.84, residual support = 16.4: QG1 VAL 83 - HN SER 82 4.58 +/- 0.42 44.244% * 81.7818% (0.95 4.50 20.56) = 79.328% kept QD2 LEU 80 - HN SER 82 4.37 +/- 1.13 54.633% * 17.2560% (0.69 1.31 0.36) = 20.669% kept QG2 ILE 89 - HN SER 82 8.41 +/- 0.17 0.966% * 0.1312% (0.34 0.02 0.02) = 0.003% QD1 LEU 73 - HN SER 82 11.49 +/- 0.49 0.138% * 0.1187% (0.31 0.02 0.02) = 0.000% QD1 LEU 104 - HN SER 82 20.39 +/- 0.86 0.004% * 0.3449% (0.90 0.02 0.02) = 0.000% QD1 LEU 63 - HN SER 82 17.18 +/- 0.45 0.012% * 0.1187% (0.31 0.02 0.02) = 0.000% QD2 LEU 115 - HN SER 82 21.64 +/- 0.60 0.003% * 0.2488% (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 = 5.23, residual support = 100.3: O QB LYS+ 81 - HN LYS+ 81 2.53 +/- 0.11 99.890% * 96.8120% (0.97 5.23 100.29) = 100.000% kept HB3 GLN 90 - HN LYS+ 81 8.52 +/- 1.50 0.102% * 0.3540% (0.92 0.02 0.02) = 0.000% HB3 GLN 30 - HN LYS+ 81 14.44 +/- 0.69 0.003% * 0.2018% (0.53 0.02 0.02) = 0.000% QB LYS+ 106 - HN LYS+ 81 16.36 +/- 0.54 0.001% * 0.3759% (0.98 0.02 0.02) = 0.000% HB2 MET 92 - HN LYS+ 81 15.96 +/- 0.90 0.002% * 0.1439% (0.38 0.02 0.02) = 0.000% QB LYS+ 33 - HN LYS+ 81 18.28 +/- 0.82 0.001% * 0.3327% (0.87 0.02 0.02) = 0.000% HB ILE 56 - HN LYS+ 81 20.08 +/- 0.82 0.000% * 0.3327% (0.87 0.02 0.02) = 0.000% HB ILE 103 - HN LYS+ 81 20.05 +/- 0.84 0.000% * 0.2634% (0.69 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LYS+ 81 21.68 +/- 1.07 0.000% * 0.2785% (0.73 0.02 0.02) = 0.000% HB3 ASP- 105 - HN LYS+ 81 23.47 +/- 0.38 0.000% * 0.2931% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LYS+ 81 27.02 +/- 0.41 0.000% * 0.2785% (0.73 0.02 0.02) = 0.000% HG3 PRO 68 - HN LYS+ 81 29.58 +/- 0.76 0.000% * 0.2481% (0.65 0.02 0.02) = 0.000% HB3 PRO 58 - HN LYS+ 81 25.21 +/- 0.49 0.000% * 0.0854% (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 = 5.06, residual support = 100.3: QG LYS+ 81 - HN LYS+ 81 2.11 +/- 0.20 99.998% * 98.7996% (0.97 5.06 100.29) = 100.000% kept HD3 LYS+ 74 - HN LYS+ 81 13.96 +/- 0.82 0.001% * 0.1381% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 106 - HN LYS+ 81 19.01 +/- 1.16 0.000% * 0.3738% (0.92 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN LYS+ 81 20.25 +/- 0.62 0.000% * 0.3831% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN LYS+ 81 23.25 +/- 0.50 0.000% * 0.1250% (0.31 0.02 0.02) = 0.000% HG LEU 104 - HN LYS+ 81 23.55 +/- 0.56 0.000% * 0.0902% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 121 - HN LYS+ 81 27.40 +/- 0.84 0.000% * 0.0902% (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 = 0.433, support = 5.59, residual support = 33.4: QD2 LEU 80 - HN LYS+ 81 4.56 +/- 0.68 45.238% * 76.7018% (0.53 5.67 33.38) = 74.934% kept QD1 LEU 80 - HN LYS+ 81 4.42 +/- 0.87 54.558% * 21.2728% (0.15 5.36 33.38) = 25.064% kept QD1 LEU 73 - HN LYS+ 81 11.75 +/- 0.34 0.102% * 0.4615% (0.90 0.02 0.02) = 0.001% QG2 VAL 41 - HN LYS+ 81 13.99 +/- 0.48 0.036% * 0.1431% (0.28 0.02 0.02) = 0.000% QD1 LEU 63 - HN LYS+ 81 17.03 +/- 0.48 0.011% * 0.4615% (0.90 0.02 0.02) = 0.000% QD2 LEU 98 - HN LYS+ 81 13.67 +/- 0.66 0.043% * 0.0794% (0.15 0.02 0.02) = 0.000% QD2 LEU 63 - HN LYS+ 81 19.08 +/- 0.72 0.006% * 0.4298% (0.84 0.02 0.02) = 0.000% QD2 LEU 115 - HN LYS+ 81 21.20 +/- 0.62 0.003% * 0.2913% (0.57 0.02 0.02) = 0.000% QD1 LEU 104 - HN LYS+ 81 21.20 +/- 0.83 0.003% * 0.1588% (0.31 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 802 (2.91, 8.02, 121.50 ppm): 7 chemical-shift based assignments, quality = 0.561, support = 3.08, residual support = 11.2: HB2 ASP- 78 - HN GLU- 79 3.09 +/- 0.28 41.219% * 66.8135% (0.60 3.74 15.66) = 59.102% kept HB2 ASP- 76 - HN GLU- 79 2.89 +/- 0.41 58.764% * 32.4300% (0.51 2.13 4.63) = 40.898% kept HB2 ASP- 86 - HN GLU- 79 11.90 +/- 0.41 0.014% * 0.0493% (0.08 0.02 0.02) = 0.000% HB2 ASN 28 - HN GLU- 79 15.93 +/- 0.32 0.002% * 0.1498% (0.25 0.02 0.02) = 0.000% QE LYS+ 33 - HN GLU- 79 19.62 +/- 1.26 0.001% * 0.1916% (0.32 0.02 0.02) = 0.000% QE LYS+ 65 - HN GLU- 79 19.39 +/- 1.27 0.001% * 0.1013% (0.17 0.02 0.02) = 0.000% HB2 ASN 69 - HN GLU- 79 27.14 +/- 0.51 0.000% * 0.2645% (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 = 4.01, residual support = 54.7: O HB2 GLU- 79 - HN GLU- 79 2.45 +/- 0.18 99.995% * 92.2083% (0.09 4.01 54.66) = 100.000% kept HG2 PRO 52 - HN GLU- 79 14.35 +/- 0.73 0.003% * 1.3364% (0.27 0.02 0.02) = 0.000% HG3 GLU- 25 - HN GLU- 79 15.91 +/- 0.39 0.001% * 1.9283% (0.39 0.02 0.02) = 0.000% HB2 PRO 58 - HN GLU- 79 21.26 +/- 0.53 0.000% * 2.3868% (0.49 0.02 0.02) = 0.000% HB3 PHE 97 - HN GLU- 79 20.72 +/- 0.49 0.000% * 1.0168% (0.21 0.02 0.02) = 0.000% HB2 GLN 116 - HN GLU- 79 26.41 +/- 0.72 0.000% * 0.6636% (0.14 0.02 0.02) = 0.000% HB2 GLU- 100 - HN GLU- 79 26.51 +/- 0.47 0.000% * 0.4599% (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 = 3.88, residual support = 54.7: O HB3 GLU- 79 - HN GLU- 79 3.24 +/- 0.31 99.668% * 98.2044% (0.59 3.88 54.66) = 99.999% kept HB2 GLN 90 - HN GLU- 79 8.92 +/- 1.37 0.318% * 0.4013% (0.47 0.02 0.02) = 0.001% HB3 GLU- 29 - HN GLU- 79 16.56 +/- 0.85 0.007% * 0.4847% (0.56 0.02 0.02) = 0.000% HG3 GLU- 29 - HN GLU- 79 16.47 +/- 0.54 0.007% * 0.2973% (0.35 0.02 0.02) = 0.000% QB GLU- 36 - HN GLU- 79 22.28 +/- 0.38 0.001% * 0.5204% (0.60 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLU- 79 28.06 +/- 0.29 0.000% * 0.0920% (0.11 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.12 A, kept. Peak 819 (2.79, 8.52, 119.25 ppm): 5 chemical-shift based assignments, quality = 0.487, support = 3.95, residual support = 37.4: O HB3 ASP- 78 - HN ASP- 78 2.53 +/- 0.51 99.610% * 97.1565% (0.49 3.95 37.44) = 99.996% kept QE LYS+ 74 - HN ASP- 78 8.34 +/- 1.37 0.276% * 0.9902% (0.98 0.02 0.02) = 0.003% QB CYS 50 - HN ASP- 78 8.73 +/- 0.37 0.111% * 0.9749% (0.97 0.02 0.02) = 0.001% HB2 PHE 72 - HN ASP- 78 16.63 +/- 0.68 0.002% * 0.2249% (0.22 0.02 0.02) = 0.000% HB3 ASN 69 - HN ASP- 78 27.89 +/- 0.31 0.000% * 0.6535% (0.65 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 820 (2.91, 8.52, 119.25 ppm): 7 chemical-shift based assignments, quality = 0.952, support = 5.07, residual support = 31.1: O HB2 ASP- 78 - HN ASP- 78 2.60 +/- 0.33 78.862% * 51.9776% (0.98 5.00 37.44) = 80.304% kept HB2 ASP- 76 - HN ASP- 78 3.57 +/- 0.53 21.129% * 47.5818% (0.84 5.37 5.12) = 19.696% kept HB2 ASP- 86 - HN ASP- 78 12.82 +/- 0.43 0.007% * 0.0287% (0.14 0.02 0.02) = 0.000% HB2 ASN 28 - HN ASP- 78 17.95 +/- 0.33 0.001% * 0.0872% (0.41 0.02 0.02) = 0.000% QE LYS+ 33 - HN ASP- 78 20.93 +/- 1.22 0.000% * 0.1116% (0.53 0.02 0.02) = 0.000% QE LYS+ 65 - HN ASP- 78 18.94 +/- 1.27 0.001% * 0.0590% (0.28 0.02 0.02) = 0.000% HB2 ASN 69 - HN ASP- 78 27.61 +/- 0.43 0.000% * 0.1541% (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 = 4.76, residual support = 29.2: O HA THR 77 - HN ASP- 78 3.48 +/- 0.02 99.916% * 99.6724% (0.92 4.76 29.18) = 100.000% kept HB2 TRP 27 - HN ASP- 78 12.73 +/- 0.35 0.042% * 0.1132% (0.25 0.02 0.02) = 0.000% HD2 PRO 93 - HN ASP- 78 13.06 +/- 0.66 0.038% * 0.1132% (0.25 0.02 0.02) = 0.000% HA LEU 31 - HN ASP- 78 18.78 +/- 0.33 0.004% * 0.1011% (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 = 3.06, residual support = 5.12: HA ASP- 76 - HN ASP- 78 3.57 +/- 0.08 99.999% * 99.7172% (0.95 3.06 5.12) = 100.000% kept HA LEU 67 - HN ASP- 78 24.65 +/- 0.76 0.001% * 0.2828% (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 = 4.01, residual support = 37.7: O HA THR 77 - HN THR 77 2.76 +/- 0.01 99.958% * 99.4268% (0.98 4.01 37.66) = 100.000% kept HD2 PRO 93 - HN THR 77 10.84 +/- 0.63 0.029% * 0.2866% (0.57 0.02 0.02) = 0.000% HB2 TRP 27 - HN THR 77 12.42 +/- 0.46 0.012% * 0.2866% (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 = 0.957, support = 4.09, residual support = 14.6: HB2 ASP- 76 - HN THR 77 4.37 +/- 0.24 72.126% * 64.1417% (1.00 4.30 11.47) = 82.444% kept HB2 ASP- 78 - HN THR 77 5.22 +/- 0.41 27.841% * 35.3843% (0.76 3.10 29.18) = 17.556% kept HB2 ASN 28 - HN THR 77 17.67 +/- 0.43 0.017% * 0.0523% (0.18 0.02 0.02) = 0.000% QE LYS+ 33 - HN THR 77 20.07 +/- 1.18 0.008% * 0.0745% (0.25 0.02 0.02) = 0.000% HB2 ASN 69 - HN THR 77 25.71 +/- 0.46 0.002% * 0.2882% (0.97 0.02 0.02) = 0.000% QE LYS+ 66 - HN THR 77 20.95 +/- 1.21 0.006% * 0.0591% (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 = 0.552, support = 3.53, residual support = 10.7: HB3 ASP- 76 - HN THR 77 4.03 +/- 0.32 82.022% * 72.5810% (0.57 3.64 11.47) = 93.511% kept QG GLN 90 - HN THR 77 6.04 +/- 1.78 17.172% * 24.0437% (0.34 2.00 0.13) = 6.485% kept HG3 MET 92 - HN THR 77 11.23 +/- 0.95 0.225% * 0.7049% (1.00 0.02 0.02) = 0.002% HB2 ASP- 44 - HN THR 77 9.60 +/- 0.38 0.501% * 0.1395% (0.20 0.02 0.02) = 0.001% HB2 GLU- 29 - HN THR 77 17.84 +/- 0.68 0.012% * 0.6909% (0.98 0.02 0.02) = 0.000% HB3 PHE 72 - HN THR 77 14.91 +/- 0.74 0.036% * 0.1960% (0.28 0.02 0.02) = 0.000% HG12 ILE 119 - HN THR 77 18.63 +/- 0.81 0.009% * 0.4842% (0.69 0.02 0.02) = 0.000% HB2 ASP- 105 - HN THR 77 19.03 +/- 0.27 0.008% * 0.5644% (0.80 0.02 0.02) = 0.000% QG GLU- 14 - HN THR 77 19.83 +/- 1.43 0.007% * 0.1569% (0.22 0.02 0.02) = 0.000% QG GLU- 15 - HN THR 77 20.24 +/- 0.98 0.006% * 0.0954% (0.14 0.02 0.02) = 0.000% HG2 GLU- 100 - HN THR 77 25.57 +/- 0.62 0.001% * 0.3431% (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 = 4.01, residual support = 37.7: QG2 THR 77 - HN THR 77 1.95 +/- 0.09 99.937% * 96.0766% (0.61 4.01 37.66) = 100.000% kept HB3 LEU 80 - HN THR 77 7.22 +/- 0.79 0.049% * 0.3250% (0.41 0.02 0.02) = 0.000% QB ALA 88 - HN THR 77 10.77 +/- 0.42 0.004% * 0.7478% (0.95 0.02 0.02) = 0.000% HB3 ASP- 44 - HN THR 77 9.32 +/- 0.42 0.009% * 0.1760% (0.22 0.02 0.02) = 0.000% HB2 LEU 63 - HN THR 77 15.59 +/- 0.58 0.000% * 0.2440% (0.31 0.02 0.02) = 0.000% HB2 LEU 31 - HN THR 77 17.30 +/- 0.35 0.000% * 0.4475% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN THR 77 18.03 +/- 0.61 0.000% * 0.5114% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN THR 77 24.13 +/- 0.54 0.000% * 0.7089% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN THR 77 26.86 +/- 0.55 0.000% * 0.7629% (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 = 0.888, support = 0.0198, residual support = 0.376: QB ALA 47 - HN THR 77 5.30 +/- 0.50 98.600% * 35.5714% (0.90 0.02 0.38) = 98.965% kept QG1 VAL 42 - HN THR 77 11.81 +/- 0.38 0.931% * 31.7600% (0.80 0.02 0.02) = 0.834% QB ALA 64 - HN THR 77 13.51 +/- 0.26 0.418% * 14.8861% (0.38 0.02 0.02) = 0.176% HG2 LYS+ 112 - HN THR 77 19.12 +/- 1.20 0.051% * 17.7824% (0.45 0.02 0.02) = 0.025% Distance limit 4.18 A violated in 17 structures by 1.12 A, eliminated. Peak unassigned. Peak 828 (3.72, 8.53, 128.95 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 5.14, residual support = 83.0: O HA VAL 75 - HN VAL 75 2.93 +/- 0.00 99.933% * 99.3916% (0.97 5.14 82.99) = 100.000% kept HA ALA 61 - HN VAL 75 10.36 +/- 0.43 0.053% * 0.1366% (0.34 0.02 0.02) = 0.000% HD3 PRO 58 - HN VAL 75 13.33 +/- 0.48 0.012% * 0.3926% (0.98 0.02 0.02) = 0.000% HD2 PRO 68 - HN VAL 75 18.21 +/- 0.98 0.002% * 0.0793% (0.20 0.02 0.02) = 0.000% Distance limit 3.68 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 = 0.749, residual support = 0.749: HB2 ASP- 44 - HN VAL 75 4.62 +/- 0.42 96.042% * 87.0932% (0.87 0.75 0.75) = 99.910% kept HB3 PHE 72 - HN VAL 75 9.03 +/- 0.83 1.943% * 2.0462% (0.76 0.02 0.02) = 0.047% QG GLN 90 - HN VAL 75 9.82 +/- 1.38 1.590% * 1.8392% (0.69 0.02 0.02) = 0.035% QG GLU- 15 - HN VAL 75 15.11 +/- 1.04 0.097% * 2.5328% (0.95 0.02 0.02) = 0.003% QG GLU- 14 - HN VAL 75 15.39 +/- 1.40 0.088% * 2.2364% (0.84 0.02 0.02) = 0.002% HG12 ILE 119 - HN VAL 75 15.17 +/- 0.90 0.086% * 0.9133% (0.34 0.02 0.02) = 0.001% HG2 MET 92 - HN VAL 75 14.21 +/- 0.49 0.136% * 0.4689% (0.18 0.02 0.02) = 0.001% QB MET 11 - HN VAL 75 23.61 +/- 1.80 0.007% * 2.4012% (0.90 0.02 0.02) = 0.000% HG3 GLU- 36 - HN VAL 75 21.41 +/- 0.29 0.011% * 0.4689% (0.18 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 4 structures by 0.33 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 = 0.209, support = 4.31, residual support = 27.1: HB3 LYS+ 74 - HN VAL 75 4.22 +/- 0.16 90.292% * 45.4858% (0.20 4.38 27.65) = 97.900% kept HG LEU 73 - HN VAL 75 8.17 +/- 0.22 1.770% * 46.8131% (0.76 1.17 0.23) = 1.975% kept HG LEU 80 - HN VAL 75 7.77 +/- 0.95 3.004% * 0.9110% (0.87 0.02 0.39) = 0.065% HB2 LEU 80 - HN VAL 75 7.74 +/- 1.01 3.480% * 0.3583% (0.34 0.02 0.39) = 0.030% QB ALA 61 - HN VAL 75 9.62 +/- 0.40 0.686% * 1.0295% (0.98 0.02 0.02) = 0.017% HG12 ILE 19 - HN VAL 75 10.91 +/- 0.37 0.314% * 0.8026% (0.76 0.02 0.02) = 0.006% QB ALA 110 - HN VAL 75 11.84 +/- 0.27 0.190% * 0.8772% (0.84 0.02 0.02) = 0.004% HB3 LEU 67 - HN VAL 75 15.36 +/- 0.98 0.042% * 1.0479% (1.00 0.02 0.02) = 0.001% QG LYS+ 66 - HN VAL 75 15.53 +/- 0.87 0.040% * 0.9695% (0.92 0.02 0.02) = 0.001% HB3 LEU 115 - HN VAL 75 14.33 +/- 0.95 0.065% * 0.2920% (0.28 0.02 0.02) = 0.000% HG LEU 40 - HN VAL 75 14.75 +/- 1.19 0.057% * 0.2920% (0.28 0.02 0.02) = 0.000% HG LEU 67 - HN VAL 75 15.77 +/- 1.07 0.037% * 0.2078% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN VAL 75 20.16 +/- 0.76 0.008% * 0.6794% (0.65 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN VAL 75 18.63 +/- 1.73 0.015% * 0.2338% (0.22 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.04 A, kept. Peak 831 (1.26, 8.53, 128.95 ppm): 10 chemical-shift based assignments, quality = 0.448, support = 5.67, residual support = 27.7: HG2 LYS+ 74 - HN VAL 75 3.05 +/- 0.83 98.941% * 95.2109% (0.45 5.67 27.65) = 99.994% kept QG2 ILE 56 - HN VAL 75 8.60 +/- 1.14 0.559% * 0.6500% (0.87 0.02 0.02) = 0.004% QB ALA 91 - HN VAL 75 11.53 +/- 0.38 0.079% * 0.7232% (0.97 0.02 0.02) = 0.001% HG13 ILE 19 - HN VAL 75 10.94 +/- 0.17 0.101% * 0.5148% (0.69 0.02 0.02) = 0.001% QG2 THR 23 - HN VAL 75 10.11 +/- 0.46 0.179% * 0.2556% (0.34 0.02 0.02) = 0.000% QB ALA 34 - HN VAL 75 11.51 +/- 0.25 0.080% * 0.5148% (0.69 0.02 0.02) = 0.000% QG2 THR 39 - HN VAL 75 14.33 +/- 0.52 0.020% * 0.7232% (0.97 0.02 0.02) = 0.000% HG LEU 71 - HN VAL 75 13.38 +/- 1.23 0.035% * 0.3081% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN VAL 75 18.41 +/- 0.84 0.005% * 0.3648% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN VAL 75 22.14 +/- 0.47 0.001% * 0.7346% (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 = 0.919, support = 4.47, residual support = 79.7: O HB VAL 75 - HN VAL 75 2.68 +/- 0.42 91.979% * 57.4822% (0.95 4.36 82.99) = 94.071% kept HG3 LYS+ 74 - HN VAL 75 4.39 +/- 0.53 7.959% * 41.8643% (0.49 6.18 27.65) = 5.929% kept QD1 LEU 67 - HN VAL 75 11.95 +/- 0.94 0.022% * 0.2022% (0.73 0.02 0.02) = 0.000% QD2 LEU 40 - HN VAL 75 12.38 +/- 0.63 0.015% * 0.2128% (0.76 0.02 0.02) = 0.000% QG2 ILE 103 - HN VAL 75 13.03 +/- 0.32 0.010% * 0.1689% (0.61 0.02 0.02) = 0.000% QD1 ILE 119 - HN VAL 75 12.77 +/- 0.68 0.016% * 0.0694% (0.25 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.04 A, kept. Peak 833 (0.76, 8.53, 128.95 ppm): 9 chemical-shift based assignments, quality = 0.653, support = 0.578, residual support = 1.59: QG2 THR 46 - HN VAL 75 4.22 +/- 0.21 82.040% * 22.2319% (0.69 0.39 1.97) = 78.685% kept QD2 LEU 73 - HN VAL 75 6.63 +/- 0.67 7.077% * 53.6999% (0.41 1.58 0.23) = 16.394% kept QG1 VAL 43 - HN VAL 75 6.66 +/- 0.32 5.715% * 18.9023% (0.97 0.24 0.02) = 4.660% kept QG2 VAL 18 - HN VAL 75 7.24 +/- 0.53 3.675% * 1.3231% (0.80 0.02 0.02) = 0.210% QG1 VAL 41 - HN VAL 75 11.04 +/- 0.31 0.264% * 1.6487% (1.00 0.02 0.02) = 0.019% QD1 ILE 19 - HN VAL 75 9.29 +/- 0.34 0.752% * 0.5637% (0.34 0.02 0.02) = 0.018% HG LEU 31 - HN VAL 75 11.05 +/- 0.39 0.265% * 0.9355% (0.57 0.02 0.02) = 0.011% QD1 ILE 56 - HN VAL 75 11.80 +/- 0.34 0.176% * 0.3270% (0.20 0.02 0.02) = 0.002% QD2 LEU 104 - HN VAL 75 15.46 +/- 0.62 0.036% * 0.3679% (0.22 0.02 0.02) = 0.001% Distance limit 4.26 A violated in 0 structures by 0.01 A, kept. Peak 834 (0.45, 8.53, 128.95 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 5.14, residual support = 83.0: QG1 VAL 75 - HN VAL 75 3.36 +/- 0.56 99.949% * 99.6791% (0.92 5.14 82.99) = 100.000% kept QD1 LEU 115 - HN VAL 75 12.58 +/- 0.70 0.051% * 0.3209% (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 = 4.92, residual support = 83.0: QG2 VAL 75 - HN VAL 75 3.30 +/- 0.14 97.418% * 99.5091% (0.49 4.92 82.99) = 99.994% kept QD1 ILE 89 - HN VAL 75 6.31 +/- 0.30 2.133% * 0.2073% (0.25 0.02 0.02) = 0.005% QG2 VAL 42 - HN VAL 75 8.90 +/- 1.29 0.449% * 0.2836% (0.34 0.02 0.02) = 0.001% 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 = 0.66, support = 4.32, residual support = 163.3: O HB3 LYS+ 74 - HN LYS+ 74 2.53 +/- 0.14 69.854% * 81.4464% (0.71 4.23 173.63) = 92.210% kept HB3 LEU 73 - HN LYS+ 74 2.95 +/- 0.18 29.746% * 16.1547% (0.11 5.42 41.21) = 7.788% kept HG12 ILE 19 - HN LYS+ 74 6.58 +/- 0.30 0.230% * 0.2343% (0.43 0.02 8.32) = 0.001% HB2 LEU 80 - HN LYS+ 74 9.34 +/- 0.87 0.033% * 0.3728% (0.68 0.02 0.02) = 0.000% HG LEU 80 - HN LYS+ 74 8.73 +/- 0.96 0.049% * 0.1880% (0.34 0.02 0.02) = 0.000% QB ALA 61 - HN LYS+ 74 9.47 +/- 0.43 0.025% * 0.1192% (0.22 0.02 0.02) = 0.000% HB VAL 42 - HN LYS+ 74 8.90 +/- 0.46 0.038% * 0.0764% (0.14 0.02 0.02) = 0.000% QB LEU 98 - HN LYS+ 74 11.45 +/- 0.37 0.008% * 0.3351% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LYS+ 74 12.21 +/- 0.57 0.006% * 0.0963% (0.18 0.02 0.02) = 0.000% QB ALA 110 - HN LYS+ 74 14.84 +/- 0.22 0.002% * 0.2032% (0.37 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LYS+ 74 12.86 +/- 0.67 0.004% * 0.0764% (0.14 0.02 0.02) = 0.000% QB ALA 12 - HN LYS+ 74 15.97 +/- 1.15 0.001% * 0.2343% (0.43 0.02 0.02) = 0.000% HB3 LEU 67 - HN LYS+ 74 13.27 +/- 0.98 0.004% * 0.0764% (0.14 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN LYS+ 74 19.32 +/- 2.04 0.000% * 0.3863% (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 = 5.75, residual support = 41.2: QD2 LEU 73 - HN LYS+ 74 4.12 +/- 0.25 99.107% * 97.2505% (0.20 5.75 41.21) = 99.998% kept HG LEU 31 - HN LYS+ 74 9.39 +/- 0.43 0.800% * 0.2132% (0.12 0.02 0.02) = 0.002% QD1 ILE 56 - HN LYS+ 74 14.01 +/- 0.35 0.067% * 0.6405% (0.37 0.02 0.02) = 0.000% QD2 LEU 123 - HN LYS+ 74 17.66 +/- 1.02 0.017% * 0.6892% (0.40 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN LYS+ 74 19.80 +/- 1.03 0.009% * 1.2066% (0.70 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 7 structures by 0.44 A, kept. Peak 838 (1.70, 8.48, 121.30 ppm): 10 chemical-shift based assignments, quality = 0.636, support = 5.63, residual support = 41.2: HB2 LEU 73 - HN LYS+ 74 3.30 +/- 0.51 99.899% * 97.9311% (0.64 5.63 41.21) = 100.000% kept QG1 ILE 56 - HN LYS+ 74 13.24 +/- 0.37 0.035% * 0.2198% (0.40 0.02 0.02) = 0.000% QD LYS+ 106 - HN LYS+ 74 14.87 +/- 1.21 0.019% * 0.3848% (0.70 0.02 0.02) = 0.000% QD LYS+ 99 - HN LYS+ 74 16.24 +/- 0.58 0.010% * 0.3874% (0.71 0.02 0.02) = 0.000% HB3 MET 92 - HN LYS+ 74 16.97 +/- 0.60 0.008% * 0.2967% (0.54 0.02 0.02) = 0.000% HG3 PRO 93 - HN LYS+ 74 15.82 +/- 0.54 0.012% * 0.1324% (0.24 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN LYS+ 74 17.07 +/- 0.61 0.008% * 0.1741% (0.32 0.02 0.02) = 0.000% QD LYS+ 102 - HN LYS+ 74 18.20 +/- 0.95 0.005% * 0.0768% (0.14 0.02 0.02) = 0.000% HB2 LEU 123 - HN LYS+ 74 21.36 +/- 1.12 0.002% * 0.1457% (0.27 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN LYS+ 74 23.21 +/- 0.47 0.001% * 0.2512% (0.46 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.01 A, kept. Peak 839 (1.82, 8.48, 121.30 ppm): 9 chemical-shift based assignments, quality = 0.558, support = 0.0198, residual support = 0.0198: HB VAL 41 - HN LYS+ 74 9.91 +/- 0.71 35.773% * 15.4986% (0.71 0.02 0.02) = 53.931% kept HB2 LEU 71 - HN LYS+ 74 9.54 +/- 0.46 43.639% * 5.8297% (0.27 0.02 0.02) = 24.747% kept QB LYS+ 66 - HN LYS+ 74 13.90 +/- 0.53 4.643% * 14.9905% (0.68 0.02 0.02) = 6.770% kept HG12 ILE 103 - HN LYS+ 74 14.50 +/- 0.69 3.571% * 14.6936% (0.67 0.02 0.02) = 5.105% kept QB LYS+ 65 - HN LYS+ 74 12.63 +/- 0.33 8.095% * 6.3858% (0.29 0.02 0.02) = 5.028% kept HG2 PRO 93 - HN LYS+ 74 16.08 +/- 0.51 1.913% * 11.8708% (0.54 0.02 0.02) = 2.209% kept QB LYS+ 102 - HN LYS+ 74 17.22 +/- 0.38 1.272% * 8.1723% (0.37 0.02 0.02) = 1.011% kept HB3 PRO 52 - HN LYS+ 74 19.38 +/- 0.48 0.628% * 11.2793% (0.51 0.02 0.02) = 0.689% HG LEU 123 - HN LYS+ 74 20.46 +/- 0.91 0.465% * 11.2793% (0.51 0.02 0.02) = 0.510% Distance limit 4.39 A violated in 20 structures by 3.90 A, eliminated. Peak unassigned. Peak 840 (2.28, 8.95, 120.59 ppm): 9 chemical-shift based assignments, quality = 0.773, support = 4.83, residual support = 36.0: HB3 PHE 72 - HN LEU 73 3.71 +/- 0.51 82.426% * 69.0102% (0.76 5.09 38.63) = 91.857% kept HB2 ASP- 44 - HN LEU 73 5.12 +/- 0.36 17.059% * 29.5508% (0.87 1.92 6.65) = 8.140% kept QG GLU- 15 - HN LEU 73 10.26 +/- 1.30 0.334% * 0.3356% (0.95 0.02 0.02) = 0.002% QG GLU- 14 - HN LEU 73 12.24 +/- 1.04 0.078% * 0.2963% (0.84 0.02 0.02) = 0.000% QG GLN 90 - HN LEU 73 14.79 +/- 0.97 0.027% * 0.2437% (0.69 0.02 0.02) = 0.000% HG12 ILE 119 - HN LEU 73 13.27 +/- 0.94 0.049% * 0.1210% (0.34 0.02 0.02) = 0.000% QB MET 11 - HN LEU 73 19.41 +/- 2.03 0.006% * 0.3182% (0.90 0.02 0.02) = 0.000% HG3 GLU- 36 - HN LEU 73 16.25 +/- 0.54 0.014% * 0.0621% (0.18 0.02 0.02) = 0.000% HG2 MET 92 - HN LEU 73 18.93 +/- 0.52 0.006% * 0.0621% (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 = 6.16, residual support = 165.2: O HB2 LEU 73 - HN LEU 73 3.07 +/- 0.28 99.865% * 98.0098% (0.99 6.16 165.20) = 100.000% kept QD LYS+ 106 - HN LEU 73 12.51 +/- 1.13 0.029% * 0.2878% (0.90 0.02 0.02) = 0.000% QD LYS+ 99 - HN LEU 73 12.34 +/- 0.61 0.027% * 0.2784% (0.87 0.02 0.02) = 0.000% QG1 ILE 56 - HN LEU 73 12.15 +/- 0.36 0.030% * 0.0800% (0.25 0.02 0.02) = 0.000% HG3 PRO 93 - HN LEU 73 15.92 +/- 0.52 0.006% * 0.2205% (0.69 0.02 0.02) = 0.000% QD LYS+ 102 - HN LEU 73 15.21 +/- 0.76 0.008% * 0.1562% (0.49 0.02 0.02) = 0.000% HB3 MET 92 - HN LEU 73 17.07 +/- 0.38 0.004% * 0.3181% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN LEU 73 12.85 +/- 0.66 0.021% * 0.0562% (0.18 0.02 0.02) = 0.000% HB2 LEU 123 - HN LEU 73 17.63 +/- 1.05 0.003% * 0.2331% (0.73 0.02 0.02) = 0.000% QD LYS+ 38 - HN LEU 73 15.74 +/- 0.35 0.006% * 0.0562% (0.18 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN LEU 73 21.53 +/- 0.54 0.001% * 0.3036% (0.95 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 = 0.45, support = 5.56, residual support = 129.8: O HB3 LEU 73 - HN LEU 73 3.81 +/- 0.08 69.388% * 34.8778% (0.41 6.18 165.20) = 76.984% kept HB VAL 42 - HN LEU 73 4.65 +/- 0.41 23.293% * 23.5642% (0.49 3.53 2.18) = 17.460% kept HB3 LYS+ 74 - HN LEU 73 6.08 +/- 0.26 4.369% * 39.8832% (0.87 3.35 41.21) = 5.543% kept QB LEU 98 - HN LEU 73 8.26 +/- 0.41 0.708% * 0.2739% (1.00 0.02 0.02) = 0.006% HG12 ILE 19 - HN LEU 73 7.47 +/- 0.77 1.699% * 0.0763% (0.28 0.02 4.46) = 0.004% HG3 LYS+ 33 - HN LEU 73 10.85 +/- 0.36 0.134% * 0.1554% (0.57 0.02 0.02) = 0.001% HB2 LEU 80 - HN LEU 73 11.84 +/- 0.75 0.082% * 0.1886% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LEU 73 11.78 +/- 0.73 0.088% * 0.1336% (0.49 0.02 0.02) = 0.000% HG LEU 80 - HN LEU 73 11.21 +/- 0.94 0.119% * 0.0543% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN LEU 73 15.46 +/- 2.19 0.024% * 0.2293% (0.84 0.02 0.02) = 0.000% QB ALA 12 - HN LEU 73 16.07 +/- 1.21 0.015% * 0.2534% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LEU 73 13.17 +/- 0.71 0.045% * 0.0611% (0.22 0.02 0.02) = 0.000% QB ALA 110 - HN LEU 73 14.49 +/- 0.25 0.023% * 0.0611% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LEU 73 16.68 +/- 0.90 0.010% * 0.1030% (0.38 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LEU 73 20.66 +/- 0.50 0.003% * 0.0847% (0.31 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.09 A, kept. Peak 843 (0.78, 8.95, 120.59 ppm): 7 chemical-shift based assignments, quality = 0.974, support = 7.88, residual support = 163.6: QD2 LEU 73 - HN LEU 73 2.40 +/- 0.63 91.584% * 86.7478% (0.98 7.93 165.20) = 98.985% kept QG1 VAL 43 - HN LEU 73 4.35 +/- 0.37 6.439% * 12.6248% (0.38 3.02 7.90) = 1.013% kept QG1 VAL 41 - HN LEU 73 6.54 +/- 0.46 0.614% * 0.1263% (0.57 0.02 0.35) = 0.001% QG2 VAL 18 - HN LEU 73 5.31 +/- 0.47 1.250% * 0.0442% (0.20 0.02 0.02) = 0.001% HG LEU 31 - HN LEU 73 8.67 +/- 0.77 0.103% * 0.2226% (1.00 0.02 3.29) = 0.000% QD1 ILE 56 - HN LEU 73 12.92 +/- 0.37 0.008% * 0.1786% (0.80 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN LEU 73 15.78 +/- 1.09 0.002% * 0.0556% (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 = 0.572, support = 5.34, residual support = 138.3: QD1 LEU 73 - HN LEU 73 4.14 +/- 0.10 45.851% * 82.2877% (0.57 6.16 165.20) = 83.660% kept QG2 VAL 41 - HN LEU 73 4.17 +/- 0.37 44.891% * 16.3629% (0.61 1.14 0.35) = 16.287% kept QD2 LEU 98 - HN LEU 73 6.29 +/- 0.73 4.271% * 0.1939% (0.41 0.02 0.02) = 0.018% QD1 LEU 63 - HN LEU 73 6.72 +/- 0.54 2.942% * 0.2671% (0.57 0.02 0.02) = 0.017% QD2 LEU 63 - HN LEU 73 7.96 +/- 1.01 1.352% * 0.4718% (1.00 0.02 0.02) = 0.014% QD1 LEU 80 - HN LEU 73 9.89 +/- 1.57 0.385% * 0.1939% (0.41 0.02 0.02) = 0.002% QD2 LEU 80 - HN LEU 73 10.02 +/- 0.81 0.260% * 0.1050% (0.22 0.02 0.02) = 0.001% QD2 LEU 115 - HN LEU 73 13.12 +/- 0.66 0.048% * 0.1176% (0.25 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 845 (0.39, 8.95, 120.59 ppm): 4 chemical-shift based assignments, quality = 0.556, support = 1.64, residual support = 1.52: QG1 VAL 42 - HN LEU 73 4.53 +/- 0.38 75.740% * 33.2963% (0.45 1.51 2.18) = 61.295% kept QB ALA 64 - HN LEU 73 5.52 +/- 0.26 24.137% * 65.9725% (0.73 1.84 0.47) = 38.704% kept QB ALA 47 - HN LEU 73 13.57 +/- 0.19 0.108% * 0.5585% (0.57 0.02 0.02) = 0.001% HG2 LYS+ 112 - HN LEU 73 19.27 +/- 1.16 0.014% * 0.1728% (0.18 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.04 A, kept. Peak 846 (0.07, 8.95, 120.59 ppm): 4 chemical-shift based assignments, quality = 0.247, support = 1.91, residual support = 7.82: QG2 VAL 43 - HN LEU 73 4.30 +/- 0.42 79.545% * 91.6909% (0.25 1.92 7.90) = 98.994% kept QD2 LEU 31 - HN LEU 73 5.69 +/- 0.50 17.578% * 3.8212% (1.00 0.02 3.29) = 0.912% QG2 VAL 83 - HN LEU 73 8.28 +/- 0.55 1.891% * 2.7747% (0.73 0.02 0.02) = 0.071% QD1 ILE 89 - HN LEU 73 9.01 +/- 0.25 0.987% * 1.7132% (0.45 0.02 0.02) = 0.023% Distance limit 4.39 A violated in 1 structures by 0.10 A, kept. Peak 847 (2.84, 9.36, 127.59 ppm): 4 chemical-shift based assignments, quality = 0.545, support = 4.65, residual support = 82.6: O HB2 PHE 72 - HN PHE 72 2.98 +/- 0.59 95.858% * 48.1448% (0.53 4.74 84.43) = 95.714% kept HA ALA 64 - HN PHE 72 5.49 +/- 0.29 3.995% * 51.7192% (0.97 2.78 42.67) = 4.286% kept HB3 ASN 69 - HN PHE 72 9.67 +/- 0.35 0.129% * 0.0596% (0.15 0.02 0.02) = 0.000% HB3 ASN 35 - HN PHE 72 13.43 +/- 0.48 0.018% * 0.0764% (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 = 4.96, residual support = 84.4: O HB3 PHE 72 - HN PHE 72 2.84 +/- 0.65 98.035% * 97.4670% (0.76 4.96 84.43) = 99.990% kept QG GLU- 15 - HN PHE 72 6.43 +/- 1.37 1.546% * 0.4866% (0.95 0.02 0.02) = 0.008% HB2 ASP- 44 - HN PHE 72 8.59 +/- 0.42 0.217% * 0.4462% (0.87 0.02 0.02) = 0.001% QG GLU- 14 - HN PHE 72 9.49 +/- 0.84 0.169% * 0.4297% (0.84 0.02 0.02) = 0.001% QB MET 11 - HN PHE 72 15.96 +/- 2.03 0.007% * 0.4614% (0.90 0.02 0.02) = 0.000% HG12 ILE 119 - HN PHE 72 14.29 +/- 0.95 0.012% * 0.1755% (0.34 0.02 0.02) = 0.000% HG3 GLU- 36 - HN PHE 72 14.48 +/- 1.04 0.010% * 0.0901% (0.18 0.02 0.02) = 0.000% QG GLN 90 - HN PHE 72 18.73 +/- 1.01 0.002% * 0.3534% (0.69 0.02 0.02) = 0.000% HG2 MET 92 - HN PHE 72 22.91 +/- 0.57 0.001% * 0.0901% (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 = 0.94, support = 0.0198, residual support = 7.39: HG LEU 71 - HN PHE 72 4.57 +/- 0.81 54.465% * 15.0657% (0.99 0.02 12.85) = 57.434% kept HG13 ILE 19 - HN PHE 72 5.32 +/- 0.99 34.185% * 14.3788% (0.95 0.02 0.02) = 34.405% kept QG2 THR 39 - HN PHE 72 6.26 +/- 0.52 10.083% * 9.8331% (0.65 0.02 0.02) = 6.940% kept HG2 LYS+ 74 - HN PHE 72 9.51 +/- 1.44 0.887% * 15.1664% (1.00 0.02 0.02) = 0.942% HG3 LYS+ 99 - HN PHE 72 12.05 +/- 1.14 0.210% * 15.2002% (1.00 0.02 0.02) = 0.223% QG2 ILE 56 - HN PHE 72 13.12 +/- 0.78 0.097% * 3.3841% (0.22 0.02 0.02) = 0.023% HG3 LYS+ 38 - HN PHE 72 14.96 +/- 0.46 0.042% * 5.7048% (0.38 0.02 0.02) = 0.017% HG12 ILE 89 - HN PHE 72 17.24 +/- 0.32 0.018% * 6.2490% (0.41 0.02 0.02) = 0.008% QB ALA 91 - HN PHE 72 19.42 +/- 0.43 0.009% * 9.8331% (0.65 0.02 0.02) = 0.006% HG3 LYS+ 111 - HN PHE 72 23.06 +/- 0.30 0.003% * 5.1849% (0.34 0.02 0.02) = 0.001% Distance limit 4.07 A violated in 0 structures by 0.16 A, kept. Peak 850 (0.96, 9.36, 127.59 ppm): 7 chemical-shift based assignments, quality = 0.95, support = 4.25, residual support = 13.4: QD2 LEU 71 - HN PHE 72 3.16 +/- 0.16 81.502% * 89.3013% (0.97 4.31 12.85) = 97.751% kept QD1 LEU 67 - HN PHE 72 5.79 +/- 1.92 17.927% * 9.3343% (0.31 1.41 35.67) = 2.247% kept QD2 LEU 40 - HN PHE 72 8.04 +/- 0.55 0.351% * 0.1194% (0.28 0.02 0.02) = 0.001% HG3 LYS+ 74 - HN PHE 72 9.72 +/- 1.27 0.160% * 0.2259% (0.53 0.02 0.02) = 0.000% QG2 ILE 119 - HN PHE 72 12.30 +/- 0.92 0.025% * 0.4143% (0.97 0.02 0.02) = 0.000% QD1 ILE 103 - HN PHE 72 12.82 +/- 0.73 0.021% * 0.4284% (1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HN PHE 72 13.56 +/- 0.27 0.014% * 0.1765% (0.41 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 852 (2.20, 8.15, 128.27 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 6.25, residual support = 32.4: HB VAL 70 - HN LEU 71 4.06 +/- 0.18 97.856% * 98.9310% (0.98 6.25 32.41) = 99.997% kept QG GLN 17 - HN LEU 71 10.09 +/- 0.90 0.513% * 0.3221% (1.00 0.02 0.02) = 0.002% HG2 GLU- 100 - HN LEU 71 9.21 +/- 0.71 0.837% * 0.0719% (0.22 0.02 0.02) = 0.001% HB2 LYS+ 38 - HN LEU 71 9.72 +/- 0.35 0.562% * 0.0897% (0.28 0.02 0.02) = 0.001% HB2 MET 96 - HN LEU 71 11.38 +/- 0.36 0.213% * 0.2088% (0.65 0.02 0.02) = 0.000% HB2 GLU- 25 - HN LEU 71 18.88 +/- 0.71 0.010% * 0.3199% (0.99 0.02 0.02) = 0.000% HB3 ASP- 76 - HN LEU 71 19.46 +/- 0.71 0.008% * 0.0565% (0.18 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.01 A, kept. Peak 853 (1.81, 8.15, 128.27 ppm): 8 chemical-shift based assignments, quality = 0.98, support = 6.38, residual support = 138.0: O HB2 LEU 71 - HN LEU 71 2.56 +/- 0.29 97.391% * 98.4842% (0.98 6.38 138.04) = 99.996% kept HB VAL 41 - HN LEU 71 5.18 +/- 0.94 2.529% * 0.1411% (0.45 0.02 2.75) = 0.004% QB LYS+ 66 - HN LEU 71 10.17 +/- 0.52 0.033% * 0.2036% (0.65 0.02 0.02) = 0.000% QB LYS+ 65 - HN LEU 71 11.70 +/- 0.30 0.013% * 0.3120% (0.99 0.02 0.02) = 0.000% QB LYS+ 102 - HN LEU 71 12.11 +/- 0.77 0.010% * 0.3141% (1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HN LEU 71 11.54 +/- 0.58 0.015% * 0.1656% (0.53 0.02 0.02) = 0.000% HG12 ILE 103 - HN LEU 71 12.46 +/- 0.55 0.009% * 0.0971% (0.31 0.02 0.02) = 0.000% HG2 PRO 93 - HN LEU 71 21.34 +/- 0.54 0.000% * 0.2823% (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 = 0.986, support = 5.37, residual support = 136.0: HG LEU 71 - HN LEU 71 4.16 +/- 0.65 13.593% * 97.9730% (0.99 5.45 138.04) = 98.497% kept QG2 THR 39 - HN LEU 71 2.72 +/- 0.38 86.012% * 0.2347% (0.65 0.02 0.02) = 1.493% kept HG13 ILE 19 - HN LEU 71 8.91 +/- 1.18 0.195% * 0.3431% (0.95 0.02 0.02) = 0.005% HG3 LYS+ 99 - HN LEU 71 8.15 +/- 1.16 0.160% * 0.3628% (1.00 0.02 0.02) = 0.004% HG2 LYS+ 74 - HN LEU 71 13.17 +/- 1.36 0.012% * 0.3619% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN LEU 71 11.05 +/- 0.41 0.022% * 0.1361% (0.38 0.02 0.02) = 0.000% QG2 ILE 56 - HN LEU 71 15.14 +/- 0.73 0.004% * 0.0808% (0.22 0.02 0.02) = 0.000% HG12 ILE 89 - HN LEU 71 18.45 +/- 0.39 0.001% * 0.1491% (0.41 0.02 0.02) = 0.000% QB ALA 91 - HN LEU 71 21.04 +/- 0.54 0.000% * 0.2347% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 111 - HN LEU 71 24.19 +/- 0.42 0.000% * 0.1237% (0.34 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 856 (0.86, 8.15, 128.27 ppm): 7 chemical-shift based assignments, quality = 0.904, support = 5.9, residual support = 87.9: QD1 LEU 71 - HN LEU 71 3.70 +/- 0.79 54.042% * 47.5071% (0.84 6.10 138.04) = 52.562% kept QG1 VAL 70 - HN LEU 71 3.89 +/- 0.35 44.646% * 51.8951% (0.98 5.68 32.41) = 47.434% kept QG1 VAL 18 - HN LEU 71 7.56 +/- 0.23 0.842% * 0.1864% (1.00 0.02 0.02) = 0.003% HB3 LEU 63 - HN LEU 71 9.07 +/- 0.84 0.334% * 0.1280% (0.69 0.02 0.02) = 0.001% QD1 LEU 123 - HN LEU 71 11.43 +/- 1.20 0.095% * 0.1557% (0.84 0.02 0.02) = 0.000% HB3 LEU 104 - HN LEU 71 12.72 +/- 0.48 0.036% * 0.0907% (0.49 0.02 0.02) = 0.000% QG1 VAL 108 - HN LEU 71 17.80 +/- 0.31 0.005% * 0.0369% (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 = 6.46, residual support = 32.4: QG2 VAL 70 - HN LEU 71 2.32 +/- 0.24 100.000% *100.0000% (0.73 6.46 32.41) = 100.000% kept Distance limit 3.10 A violated in 0 structures by 0.01 A, kept. Peak 858 (2.19, 7.98, 124.64 ppm): 6 chemical-shift based assignments, quality = 0.764, support = 4.31, residual support = 81.4: O HB VAL 70 - HN VAL 70 2.50 +/- 0.26 99.916% * 98.3056% (0.76 4.31 81.44) = 100.000% kept QG GLN 17 - HN VAL 70 9.11 +/- 0.85 0.070% * 0.4982% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN VAL 70 12.09 +/- 0.49 0.010% * 0.3377% (0.57 0.02 0.02) = 0.000% HB2 MET 96 - HN VAL 70 14.19 +/- 0.35 0.004% * 0.2035% (0.34 0.02 0.02) = 0.000% HB2 GLU- 25 - HN VAL 70 22.70 +/- 0.85 0.000% * 0.5506% (0.92 0.02 0.02) = 0.000% HG3 GLU- 29 - HN VAL 70 20.00 +/- 0.73 0.000% * 0.1045% (0.18 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 859 (1.44, 7.98, 124.64 ppm): 11 chemical-shift based assignments, quality = 0.731, support = 0.448, residual support = 1.23: HB3 LEU 67 - HN VAL 70 3.42 +/- 0.75 76.535% * 17.5376% (0.87 0.24 0.44) = 63.496% kept HG LEU 67 - HN VAL 70 4.79 +/- 1.22 21.127% * 34.0103% (0.49 0.82 0.44) = 33.991% kept HG LEU 40 - HN VAL 70 7.12 +/- 0.56 1.332% * 38.7784% (0.61 0.75 32.77) = 2.443% kept QG LYS+ 66 - HN VAL 70 8.75 +/- 0.63 0.588% * 1.6712% (0.98 0.02 0.02) = 0.047% HG LEU 73 - HN VAL 70 10.29 +/- 0.45 0.157% * 1.6898% (0.99 0.02 0.02) = 0.013% QB ALA 61 - HN VAL 70 11.11 +/- 0.48 0.088% * 1.2380% (0.73 0.02 0.02) = 0.005% HG12 ILE 19 - HN VAL 70 11.02 +/- 1.10 0.153% * 0.7009% (0.41 0.02 0.02) = 0.005% HG2 LYS+ 102 - HN VAL 70 17.04 +/- 1.25 0.007% * 1.6128% (0.95 0.02 0.02) = 0.000% HB3 LEU 115 - HN VAL 70 17.04 +/- 0.78 0.008% * 1.0341% (0.61 0.02 0.02) = 0.000% QB ALA 110 - HN VAL 70 19.10 +/- 0.43 0.004% * 0.8299% (0.49 0.02 0.02) = 0.000% HG LEU 80 - HN VAL 70 20.55 +/- 0.87 0.003% * 0.8970% (0.53 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 1 structures by 0.04 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 860 (0.86, 7.98, 124.64 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 4.83, residual support = 81.4: QG1 VAL 70 - HN VAL 70 2.34 +/- 0.44 99.220% * 98.2339% (0.92 4.83 81.44) = 99.997% kept QD1 LEU 71 - HN VAL 70 6.55 +/- 1.02 0.549% * 0.4402% (1.00 0.02 32.41) = 0.002% QG1 VAL 18 - HN VAL 70 8.50 +/- 0.28 0.080% * 0.3677% (0.84 0.02 0.02) = 0.000% QD1 LEU 123 - HN VAL 70 9.07 +/- 1.23 0.046% * 0.4402% (1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HN VAL 70 8.27 +/- 0.58 0.101% * 0.1502% (0.34 0.02 0.02) = 0.000% HB3 LEU 104 - HN VAL 70 13.78 +/- 0.62 0.004% * 0.3677% (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 = 81.4: QG2 VAL 70 - HN VAL 70 3.70 +/- 0.14 100.000% *100.0000% (0.98 3.89 81.44) = 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 = 59.9: O HB2 ASN 69 - HD22 ASN 69 3.70 +/- 0.20 99.176% * 98.4373% (0.55 2.99 59.87) = 99.999% kept QE LYS+ 66 - HD22 ASN 69 11.02 +/- 2.29 0.459% * 0.1496% (0.12 0.02 0.02) = 0.001% QE LYS+ 33 - HD22 ASN 69 12.63 +/- 2.86 0.360% * 0.1496% (0.12 0.02 0.02) = 0.001% HB2 ASP- 76 - HD22 ASN 69 25.03 +/- 0.96 0.001% * 0.6719% (0.56 0.02 0.02) = 0.000% HB2 ASN 28 - HD22 ASN 69 21.92 +/- 1.52 0.003% * 0.1037% (0.09 0.02 0.02) = 0.000% HB2 ASP- 78 - HD22 ASN 69 28.75 +/- 0.93 0.000% * 0.4879% (0.41 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.01 A, kept. Peak 863 (0.86, 6.66, 113.30 ppm): 6 chemical-shift based assignments, quality = 0.56, support = 3.29, residual support = 26.3: QG1 VAL 70 - HD22 ASN 69 3.34 +/- 0.80 97.610% * 97.6050% (0.56 3.29 26.27) = 99.987% kept QD1 LEU 71 - HD22 ASN 69 8.47 +/- 1.38 1.254% * 0.5622% (0.53 0.02 0.02) = 0.007% QD1 LEU 123 - HD22 ASN 69 9.04 +/- 1.98 0.729% * 0.5622% (0.53 0.02 0.02) = 0.004% HB3 LEU 63 - HD22 ASN 69 10.64 +/- 1.36 0.249% * 0.3127% (0.30 0.02 0.02) = 0.001% QG1 VAL 18 - HD22 ASN 69 11.57 +/- 0.80 0.118% * 0.5735% (0.54 0.02 0.02) = 0.001% HB3 LEU 104 - HD22 ASN 69 13.42 +/- 1.24 0.040% * 0.3845% (0.36 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.03 A, kept. Peak 864 (4.99, 8.82, 114.58 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 3.05, residual support = 3.05: HA LEU 67 - HN ASN 69 3.63 +/- 0.66 100.000% *100.0000% (0.92 3.05 3.05) = 100.000% kept Distance limit 4.52 A violated in 0 structures by 0.04 A, kept. Peak 865 (3.74, 8.82, 114.58 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 6.08, residual support = 27.2: HD2 PRO 68 - HN ASN 69 2.60 +/- 0.25 99.985% * 99.1976% (0.80 6.08 27.24) = 100.000% kept HA ALA 61 - HN ASN 69 12.14 +/- 0.82 0.013% * 0.3857% (0.95 0.02 0.02) = 0.000% HD3 PRO 58 - HN ASN 69 18.75 +/- 0.64 0.001% * 0.2637% (0.65 0.02 0.02) = 0.000% HA VAL 75 - HN ASN 69 19.58 +/- 0.46 0.001% * 0.1530% (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 = 6.08, residual support = 27.2: HD3 PRO 68 - HN ASN 69 3.83 +/- 0.12 99.974% * 98.4907% (0.99 6.08 27.24) = 100.000% kept HB2 PHE 59 - HN ASN 69 16.34 +/- 0.68 0.018% * 0.2499% (0.76 0.02 0.02) = 0.000% QB PHE 55 - HN ASN 69 21.15 +/- 0.66 0.004% * 0.3156% (0.97 0.02 0.02) = 0.000% HB3 CYS 53 - HN ASN 69 22.77 +/- 0.97 0.002% * 0.3156% (0.97 0.02 0.02) = 0.000% HD3 PRO 93 - HN ASN 69 25.28 +/- 0.50 0.001% * 0.3263% (1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HN ASN 69 26.91 +/- 1.12 0.001% * 0.3019% (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 = 0.439, support = 0.02, residual support = 0.02: HA ALA 64 - HN ASN 69 6.62 +/- 0.83 90.430% * 14.1837% (0.31 0.02 0.02) = 76.947% kept QE LYS+ 66 - HN ASN 69 9.94 +/- 1.06 9.113% * 39.8620% (0.87 0.02 0.02) = 21.794% kept HB3 ASN 35 - HN ASN 69 16.80 +/- 0.52 0.457% * 45.9543% (1.00 0.02 0.02) = 1.259% kept Distance limit 3.76 A violated in 20 structures by 2.74 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 4.22 +/- 0.39 98.816% * 89.1799% (0.15 3.84 26.27) = 99.988% kept QG GLN 17 - HN ASN 69 9.66 +/- 0.72 0.939% * 0.5955% (0.20 0.02 0.02) = 0.006% HB2 LYS+ 38 - HN ASN 69 12.83 +/- 0.80 0.147% * 2.9824% (0.99 0.02 0.02) = 0.005% QB GLU- 36 - HN ASN 69 14.50 +/- 0.70 0.072% * 0.5270% (0.18 0.02 0.02) = 0.000% HB3 GLU- 29 - HN ASN 69 19.41 +/- 0.56 0.012% * 1.2370% (0.41 0.02 0.02) = 0.000% HG3 GLU- 29 - HN ASN 69 21.76 +/- 0.48 0.006% * 2.4094% (0.80 0.02 0.02) = 0.000% HB2 GLU- 25 - HN ASN 69 24.54 +/- 0.75 0.003% * 0.8366% (0.28 0.02 0.02) = 0.000% HB2 GLN 90 - HN ASN 69 28.93 +/- 0.63 0.001% * 1.8250% (0.61 0.02 0.02) = 0.000% HB3 GLU- 79 - HN ASN 69 24.76 +/- 0.41 0.003% * 0.4072% (0.14 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 1 structures by 0.06 A, kept. Peak 869 (2.03, 8.82, 114.58 ppm): 14 chemical-shift based assignments, quality = 0.803, support = 6.03, residual support = 27.2: O HB3 PRO 68 - HN ASN 69 4.24 +/- 0.32 31.436% * 86.3495% (0.99 6.04 27.24) = 78.066% kept HG2 PRO 68 - HN ASN 69 3.68 +/- 1.15 64.616% * 11.7905% (0.14 6.04 27.24) = 21.910% kept QB GLU- 15 - HN ASN 69 7.01 +/- 1.15 3.619% * 0.2096% (0.73 0.02 0.02) = 0.022% HB2 GLN 17 - HN ASN 69 11.42 +/- 0.77 0.141% * 0.2096% (0.73 0.02 0.02) = 0.001% HB2 GLN 30 - HN ASN 69 14.12 +/- 0.73 0.031% * 0.1634% (0.57 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ASN 69 14.48 +/- 0.97 0.025% * 0.1868% (0.65 0.02 0.02) = 0.000% HB ILE 119 - HN ASN 69 14.73 +/- 0.62 0.025% * 0.1634% (0.57 0.02 0.02) = 0.000% HB ILE 19 - HN ASN 69 12.37 +/- 0.56 0.079% * 0.0506% (0.18 0.02 0.02) = 0.000% HG3 GLN 30 - HN ASN 69 15.93 +/- 0.66 0.016% * 0.2504% (0.87 0.02 0.02) = 0.000% QB GLU- 114 - HN ASN 69 19.08 +/- 0.77 0.005% * 0.0643% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN ASN 69 23.73 +/- 0.49 0.001% * 0.2312% (0.80 0.02 0.02) = 0.000% HB VAL 108 - HN ASN 69 22.53 +/- 0.63 0.002% * 0.0985% (0.34 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ASN 69 24.61 +/- 0.64 0.001% * 0.1519% (0.53 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN ASN 69 25.50 +/- 1.13 0.001% * 0.0803% (0.28 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.01 A, kept. Peak 870 (1.88, 8.82, 114.58 ppm): 13 chemical-shift based assignments, quality = 0.375, support = 5.62, residual support = 27.2: HG3 PRO 68 - HN ASN 69 3.80 +/- 0.31 99.741% * 92.9087% (0.38 5.62 27.24) = 99.998% kept QB LYS+ 33 - HN ASN 69 12.23 +/- 0.75 0.107% * 0.5347% (0.61 0.02 0.02) = 0.001% HB3 LYS+ 38 - HN ASN 69 13.36 +/- 0.82 0.061% * 0.8339% (0.95 0.02 0.02) = 0.001% HB3 GLN 30 - HN ASN 69 15.49 +/- 0.63 0.025% * 0.7059% (0.80 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ASN 69 15.44 +/- 0.68 0.025% * 0.4291% (0.49 0.02 0.02) = 0.000% QB LYS+ 106 - HN ASN 69 17.41 +/- 0.54 0.012% * 0.7059% (0.80 0.02 0.02) = 0.000% HB3 PRO 58 - HN ASN 69 16.81 +/- 0.72 0.015% * 0.3952% (0.45 0.02 0.02) = 0.000% HB ILE 56 - HN ASN 69 21.05 +/- 0.68 0.004% * 0.8796% (1.00 0.02 0.02) = 0.000% HB ILE 103 - HN ASN 69 19.09 +/- 0.72 0.007% * 0.3624% (0.41 0.02 0.02) = 0.000% QB LYS+ 81 - HN ASN 69 26.16 +/- 0.46 0.001% * 0.6737% (0.76 0.02 0.02) = 0.000% HB2 MET 92 - HN ASN 69 26.84 +/- 0.59 0.001% * 0.5703% (0.65 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ASN 69 25.61 +/- 1.05 0.001% * 0.3952% (0.45 0.02 0.02) = 0.000% HB3 GLN 90 - HN ASN 69 28.09 +/- 0.74 0.001% * 0.6055% (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 3.17 +/- 0.66 98.499% * 97.9104% (0.73 4.46 26.27) = 99.994% kept QD1 LEU 71 - HN ASN 69 7.87 +/- 1.08 0.662% * 0.2941% (0.49 0.02 0.02) = 0.002% HB3 LEU 63 - HN ASN 69 9.44 +/- 0.70 0.299% * 0.5831% (0.97 0.02 0.02) = 0.002% QG1 VAL 18 - HN ASN 69 9.89 +/- 0.57 0.232% * 0.5047% (0.84 0.02 0.02) = 0.001% QD1 LEU 123 - HN ASN 69 8.85 +/- 1.18 0.290% * 0.2941% (0.49 0.02 0.02) = 0.001% HB3 LEU 104 - HN ASN 69 14.81 +/- 0.83 0.015% * 0.1196% (0.20 0.02 0.02) = 0.000% QG1 VAL 108 - HN ASN 69 20.43 +/- 0.37 0.003% * 0.2941% (0.49 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.02 A, kept. Peak 872 (3.75, 7.34, 119.88 ppm): 8 chemical-shift based assignments, quality = 0.997, support = 3.99, residual support = 17.7: HD2 PRO 68 - HN LEU 67 4.59 +/- 0.36 79.187% * 99.0344% (1.00 4.00 17.72) = 99.965% kept HA ALA 61 - HN LEU 67 7.37 +/- 0.30 4.919% * 0.4795% (0.97 0.02 0.02) = 0.030% HA VAL 24 - HE3 TRP 27 6.07 +/- 0.11 15.625% * 0.0213% (0.04 0.02 25.07) = 0.004% HD3 PRO 58 - HN LEU 67 13.33 +/- 0.28 0.140% * 0.1534% (0.31 0.02 0.02) = 0.000% HA ALA 61 - HE3 TRP 27 14.49 +/- 0.47 0.084% * 0.0603% (0.12 0.02 0.02) = 0.000% HD2 PRO 68 - HE3 TRP 27 18.16 +/- 1.17 0.024% * 0.0623% (0.13 0.02 0.02) = 0.000% HA VAL 24 - HN LEU 67 22.51 +/- 0.39 0.006% * 0.1695% (0.34 0.02 0.02) = 0.000% HD3 PRO 58 - HE3 TRP 27 19.47 +/- 0.40 0.014% * 0.0193% (0.04 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.22 A, kept. Peak 873 (3.34, 7.34, 119.88 ppm): 12 chemical-shift based assignments, quality = 0.764, support = 4.01, residual support = 17.7: HD3 PRO 68 - HN LEU 67 3.70 +/- 0.58 99.728% * 97.2060% (0.76 4.01 17.72) = 99.999% kept HB2 PHE 59 - HN LEU 67 11.22 +/- 0.37 0.184% * 0.2609% (0.41 0.02 0.02) = 0.000% QB PHE 55 - HN LEU 67 16.39 +/- 0.36 0.018% * 0.4360% (0.69 0.02 0.02) = 0.000% HB3 CYS 53 - HN LEU 67 17.99 +/- 0.75 0.010% * 0.6004% (0.95 0.02 0.02) = 0.000% HD3 PRO 93 - HN LEU 67 20.71 +/- 0.46 0.005% * 0.5083% (0.80 0.02 0.02) = 0.000% HD2 ARG+ 54 - HN LEU 67 21.55 +/- 0.88 0.004% * 0.6222% (0.98 0.02 0.02) = 0.000% HB3 CYS 53 - HE3 TRP 27 17.26 +/- 0.41 0.013% * 0.0755% (0.12 0.02 0.02) = 0.000% HD3 PRO 68 - HE3 TRP 27 18.57 +/- 0.71 0.009% * 0.0610% (0.10 0.02 0.02) = 0.000% HD3 PRO 93 - HE3 TRP 27 18.72 +/- 0.35 0.008% * 0.0639% (0.10 0.02 0.02) = 0.000% HB2 PHE 59 - HE3 TRP 27 17.17 +/- 0.62 0.014% * 0.0328% (0.05 0.02 0.02) = 0.000% QB PHE 55 - HE3 TRP 27 20.42 +/- 0.61 0.005% * 0.0548% (0.09 0.02 0.02) = 0.000% HD2 ARG+ 54 - HE3 TRP 27 24.55 +/- 0.67 0.002% * 0.0782% (0.12 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.05 A, kept. Peak 874 (2.85, 7.34, 119.88 ppm): 6 chemical-shift based assignments, quality = 0.641, support = 1.34, residual support = 4.63: HA ALA 64 - HN LEU 67 3.00 +/- 0.23 98.429% * 23.9892% (0.65 1.18 4.35) = 95.355% kept QE LYS+ 66 - HN LEU 67 6.14 +/- 0.36 1.527% * 75.3297% (0.53 4.57 10.31) = 4.645% kept HB3 ASN 35 - HE3 TRP 27 11.79 +/- 0.69 0.030% * 0.0658% (0.10 0.02 0.02) = 0.000% HB3 ASN 35 - HN LEU 67 19.58 +/- 0.44 0.001% * 0.5230% (0.84 0.02 0.02) = 0.000% HA ALA 64 - HE3 TRP 27 13.71 +/- 0.39 0.012% * 0.0509% (0.08 0.02 0.02) = 0.000% QE LYS+ 66 - HE3 TRP 27 19.70 +/- 0.60 0.001% * 0.0414% (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 = 5.01, residual support = 59.6: O HB2 LEU 67 - HN LEU 67 2.67 +/- 0.43 97.481% * 53.5780% (0.61 5.02 60.24) = 98.539% kept HG2 PRO 68 - HN LEU 67 5.94 +/- 0.77 1.723% * 44.9186% (0.65 3.95 17.72) = 1.460% kept HB VAL 18 - HN LEU 67 8.12 +/- 1.14 0.233% * 0.1200% (0.34 0.02 0.02) = 0.001% HB ILE 19 - HE3 TRP 27 7.01 +/- 0.29 0.430% * 0.0250% (0.07 0.02 0.02) = 0.000% HB ILE 19 - HN LEU 67 11.98 +/- 0.52 0.016% * 0.1991% (0.57 0.02 0.02) = 0.000% HG3 PRO 58 - HN LEU 67 13.86 +/- 0.34 0.007% * 0.3394% (0.97 0.02 0.02) = 0.000% HB2 LEU 115 - HN LEU 67 14.60 +/- 0.60 0.005% * 0.3327% (0.95 0.02 0.02) = 0.000% QB GLU- 114 - HN LEU 67 15.59 +/- 0.76 0.004% * 0.1712% (0.49 0.02 0.02) = 0.000% HB3 GLU- 25 - HE3 TRP 27 9.66 +/- 0.19 0.059% * 0.0087% (0.02 0.02 0.14) = 0.000% HB VAL 18 - HE3 TRP 27 10.77 +/- 0.35 0.032% * 0.0151% (0.04 0.02 0.02) = 0.000% HB2 LEU 67 - HE3 TRP 27 15.04 +/- 0.59 0.004% * 0.0268% (0.08 0.02 0.02) = 0.000% HB3 ARG+ 54 - HN LEU 67 20.28 +/- 0.74 0.001% * 0.0543% (0.15 0.02 0.02) = 0.000% HB2 LEU 115 - HE3 TRP 27 20.47 +/- 0.59 0.001% * 0.0418% (0.12 0.02 0.02) = 0.000% HG2 PRO 68 - HE3 TRP 27 19.43 +/- 0.92 0.001% * 0.0286% (0.08 0.02 0.02) = 0.000% QB GLU- 114 - HE3 TRP 27 19.26 +/- 0.59 0.001% * 0.0215% (0.06 0.02 0.02) = 0.000% HG3 PRO 58 - HE3 TRP 27 21.76 +/- 0.40 0.000% * 0.0427% (0.12 0.02 0.02) = 0.000% HB3 GLU- 25 - HN LEU 67 25.08 +/- 0.57 0.000% * 0.0696% (0.20 0.02 0.02) = 0.000% HB3 ARG+ 54 - HE3 TRP 27 23.07 +/- 0.45 0.000% * 0.0068% (0.02 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.02 A, kept. Peak 876 (1.82, 7.34, 119.88 ppm): 20 chemical-shift based assignments, quality = 0.941, support = 4.35, residual support = 10.0: QB LYS+ 66 - HN LEU 67 3.06 +/- 0.29 90.781% * 75.2203% (0.95 4.42 10.31) = 97.302% kept QB LYS+ 65 - HN LEU 67 4.76 +/- 0.24 8.347% * 22.6770% (0.76 1.65 0.02) = 2.697% kept HG LEU 123 - HN LEU 67 9.21 +/- 1.02 0.160% * 0.1349% (0.38 0.02 0.02) = 0.000% HB2 LEU 71 - HN LEU 67 10.56 +/- 0.25 0.057% * 0.2610% (0.73 0.02 0.02) = 0.000% HB3 GLN 17 - HN LEU 67 9.30 +/- 0.61 0.151% * 0.0800% (0.22 0.02 0.02) = 0.000% HB VAL 41 - HE3 TRP 27 8.26 +/- 0.48 0.275% * 0.0362% (0.10 0.02 0.02) = 0.000% HB VAL 41 - HN LEU 67 12.26 +/- 0.49 0.024% * 0.2878% (0.80 0.02 0.02) = 0.000% HB2 LEU 71 - HE3 TRP 27 9.20 +/- 0.55 0.142% * 0.0328% (0.09 0.02 0.02) = 0.000% QB LYS+ 102 - HN LEU 67 16.76 +/- 0.93 0.004% * 0.3118% (0.87 0.02 0.02) = 0.000% HG12 ILE 103 - HN LEU 67 16.81 +/- 0.80 0.004% * 0.2325% (0.65 0.02 0.02) = 0.000% HG12 ILE 103 - HE3 TRP 27 12.19 +/- 0.57 0.026% * 0.0292% (0.08 0.02 0.02) = 0.000% HG2 PRO 93 - HN LEU 67 18.64 +/- 0.62 0.002% * 0.3563% (0.99 0.02 0.02) = 0.000% QB LYS+ 102 - HE3 TRP 27 14.88 +/- 0.63 0.008% * 0.0392% (0.11 0.02 0.02) = 0.000% QB LYS+ 66 - HE3 TRP 27 16.85 +/- 0.45 0.003% * 0.0427% (0.12 0.02 0.02) = 0.000% QB LYS+ 65 - HE3 TRP 27 16.60 +/- 0.41 0.004% * 0.0345% (0.10 0.02 0.02) = 0.000% HB3 PRO 52 - HN LEU 67 22.20 +/- 0.51 0.001% * 0.1349% (0.38 0.02 0.02) = 0.000% HG2 PRO 93 - HE3 TRP 27 18.52 +/- 0.37 0.002% * 0.0448% (0.12 0.02 0.02) = 0.000% HB3 GLN 17 - HE3 TRP 27 14.85 +/- 0.62 0.008% * 0.0101% (0.03 0.02 0.02) = 0.000% HB3 PRO 52 - HE3 TRP 27 22.17 +/- 0.54 0.001% * 0.0170% (0.05 0.02 0.02) = 0.000% HG LEU 123 - HE3 TRP 27 23.12 +/- 1.05 0.001% * 0.0170% (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 = 0.838, support = 5.41, residual support = 57.0: HG LEU 67 - HN LEU 67 3.66 +/- 0.86 41.164% * 62.4581% (1.00 5.59 60.24) = 77.316% kept O HB3 LEU 67 - HN LEU 67 3.43 +/- 0.51 41.073% * 13.1678% (0.25 4.71 60.24) = 16.264% kept QG LYS+ 66 - HN LEU 67 4.35 +/- 0.26 9.277% * 22.9926% (0.41 4.99 10.31) = 6.414% kept HG LEU 73 - HE3 TRP 27 4.87 +/- 0.62 7.812% * 0.0171% (0.08 0.02 13.89) = 0.004% HG LEU 40 - HN LEU 67 9.21 +/- 0.66 0.091% * 0.2221% (0.99 0.02 0.02) = 0.001% QB ALA 61 - HN LEU 67 7.53 +/- 0.26 0.345% * 0.0346% (0.15 0.02 0.02) = 0.000% HB3 LEU 40 - HN LEU 67 9.50 +/- 1.23 0.106% * 0.1005% (0.45 0.02 0.02) = 0.000% QB ALA 120 - HN LEU 67 10.61 +/- 0.64 0.043% * 0.1539% (0.69 0.02 0.02) = 0.000% HB3 LEU 115 - HN LEU 67 13.15 +/- 0.75 0.013% * 0.2221% (0.99 0.02 0.02) = 0.000% HG LEU 73 - HN LEU 67 12.07 +/- 0.54 0.020% * 0.1359% (0.61 0.02 0.02) = 0.000% HG LEU 115 - HN LEU 67 13.57 +/- 1.30 0.011% * 0.1539% (0.69 0.02 0.02) = 0.000% HG LEU 40 - HE3 TRP 27 13.38 +/- 1.18 0.011% * 0.0279% (0.12 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN LEU 67 19.79 +/- 1.20 0.001% * 0.1627% (0.73 0.02 0.02) = 0.000% HG LEU 67 - HE3 TRP 27 16.25 +/- 1.17 0.004% * 0.0281% (0.13 0.02 0.02) = 0.000% HB3 LEU 40 - HE3 TRP 27 14.15 +/- 0.65 0.008% * 0.0126% (0.06 0.02 0.02) = 0.000% HG2 LYS+ 102 - HE3 TRP 27 16.74 +/- 0.88 0.003% * 0.0205% (0.09 0.02 0.02) = 0.000% QB ALA 61 - HE3 TRP 27 13.68 +/- 0.42 0.009% * 0.0043% (0.02 0.02 0.02) = 0.000% HB3 LEU 115 - HE3 TRP 27 19.26 +/- 0.92 0.001% * 0.0279% (0.12 0.02 0.02) = 0.000% HB3 LEU 67 - HE3 TRP 27 15.52 +/- 0.88 0.005% * 0.0070% (0.03 0.02 0.02) = 0.000% QG LYS+ 66 - HE3 TRP 27 17.96 +/- 0.69 0.002% * 0.0116% (0.05 0.02 0.02) = 0.000% QB ALA 120 - HE3 TRP 27 20.45 +/- 0.47 0.001% * 0.0193% (0.09 0.02 0.02) = 0.000% HG LEU 115 - HE3 TRP 27 21.22 +/- 1.37 0.001% * 0.0193% (0.09 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 878 (0.96, 7.34, 119.88 ppm): 14 chemical-shift based assignments, quality = 0.308, support = 4.25, residual support = 60.2: QD1 LEU 67 - HN LEU 67 3.59 +/- 0.50 94.435% * 93.3108% (0.31 4.25 60.24) = 99.939% kept QG2 ILE 119 - HN LEU 67 6.98 +/- 0.82 2.924% * 1.3727% (0.97 0.02 0.02) = 0.046% QD2 LEU 71 - HN LEU 67 8.58 +/- 0.32 0.619% * 1.3727% (0.97 0.02 0.02) = 0.010% QD2 LEU 40 - HN LEU 67 8.79 +/- 0.51 0.561% * 0.3955% (0.28 0.02 0.02) = 0.003% QD2 LEU 71 - HE3 TRP 27 8.89 +/- 0.48 0.522% * 0.1726% (0.12 0.02 0.02) = 0.001% HG3 LYS+ 74 - HN LEU 67 13.42 +/- 1.59 0.051% * 0.7483% (0.53 0.02 0.02) = 0.000% HG3 LYS+ 74 - HE3 TRP 27 9.43 +/- 0.38 0.384% * 0.0941% (0.07 0.02 0.02) = 0.000% QD1 ILE 103 - HN LEU 67 15.23 +/- 0.98 0.023% * 1.4192% (1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HE3 TRP 27 10.60 +/- 0.44 0.180% * 0.1784% (0.13 0.02 0.02) = 0.000% QG2 ILE 103 - HN LEU 67 14.71 +/- 0.50 0.025% * 0.5848% (0.41 0.02 0.02) = 0.000% QD2 LEU 40 - HE3 TRP 27 11.19 +/- 0.70 0.121% * 0.0497% (0.03 0.02 0.02) = 0.000% QD1 LEU 67 - HE3 TRP 27 12.41 +/- 1.21 0.087% * 0.0552% (0.04 0.02 0.02) = 0.000% QG2 ILE 103 - HE3 TRP 27 12.68 +/- 0.35 0.060% * 0.0735% (0.05 0.02 0.02) = 0.000% QG2 ILE 119 - HE3 TRP 27 17.48 +/- 0.91 0.009% * 0.1726% (0.12 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.03 A, kept. Peak 879 (3.95, 7.27, 117.25 ppm): 9 chemical-shift based assignments, quality = 0.607, support = 5.99, residual support = 27.6: O HA LYS+ 65 - HN LYS+ 66 3.50 +/- 0.04 99.196% * 96.5067% (0.61 5.99 27.57) = 99.997% kept HA2 GLY 16 - HN LYS+ 66 8.56 +/- 0.61 0.524% * 0.3650% (0.69 0.02 0.02) = 0.002% HA ALA 120 - HN LYS+ 66 10.02 +/- 0.67 0.197% * 0.5128% (0.97 0.02 0.02) = 0.001% HA LYS+ 121 - HN LYS+ 66 12.69 +/- 0.43 0.045% * 0.4765% (0.90 0.02 0.02) = 0.000% QB SER 117 - HN LYS+ 66 13.79 +/- 0.43 0.027% * 0.3008% (0.57 0.02 0.02) = 0.000% HB THR 94 - HN LYS+ 66 17.69 +/- 0.23 0.006% * 0.5026% (0.95 0.02 0.02) = 0.000% QB SER 48 - HN LYS+ 66 21.75 +/- 0.31 0.002% * 0.5267% (0.99 0.02 0.02) = 0.000% HA2 GLY 51 - HN LYS+ 66 21.64 +/- 0.61 0.002% * 0.4438% (0.84 0.02 0.02) = 0.000% QB SER 85 - HN LYS+ 66 24.28 +/- 0.36 0.001% * 0.3650% (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 = 6.23: HA LEU 63 - HN LYS+ 66 3.62 +/- 0.17 99.994% * 98.5972% (0.99 1.61 6.23) = 100.000% kept HB2 HIS 22 - HN LYS+ 66 21.76 +/- 0.58 0.002% * 0.8488% (0.69 0.02 0.02) = 0.000% HA2 GLY 101 - HN LYS+ 66 20.30 +/- 0.51 0.003% * 0.5540% (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 = 4.11, residual support = 14.6: HA ALA 64 - HN LYS+ 66 3.83 +/- 0.26 79.803% * 75.9365% (0.95 4.01 7.25) = 93.015% kept QE LYS+ 66 - HN LYS+ 66 5.00 +/- 0.42 19.133% * 23.7798% (0.22 5.34 112.91) = 6.983% kept HB2 PHE 72 - HN LYS+ 66 7.89 +/- 0.40 1.061% * 0.0890% (0.22 0.02 0.35) = 0.001% HB3 ASN 35 - HN LYS+ 66 21.36 +/- 0.53 0.003% * 0.1947% (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 = 0.738, support = 5.28, residual support = 90.4: O QB LYS+ 66 - HN LYS+ 66 2.32 +/- 0.10 83.713% * 34.7790% (0.65 5.00 112.91) = 73.572% kept QB LYS+ 65 - HN LYS+ 66 3.09 +/- 0.15 16.258% * 64.3275% (0.99 6.04 27.57) = 26.428% kept HB3 GLN 17 - HN LYS+ 66 9.37 +/- 0.64 0.021% * 0.1131% (0.53 0.02 0.02) = 0.000% HB2 LEU 71 - HN LYS+ 66 12.26 +/- 0.35 0.004% * 0.2106% (0.98 0.02 0.02) = 0.000% HB VAL 41 - HN LYS+ 66 13.73 +/- 0.46 0.002% * 0.0963% (0.45 0.02 0.02) = 0.000% HG2 PRO 93 - HN LYS+ 66 17.51 +/- 0.54 0.000% * 0.1927% (0.90 0.02 0.02) = 0.000% QB LYS+ 102 - HN LYS+ 66 18.01 +/- 0.88 0.000% * 0.2144% (1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HN LYS+ 66 17.77 +/- 0.81 0.000% * 0.0663% (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 = 0.405, support = 3.94, residual support = 76.8: QG LYS+ 66 - HN LYS+ 66 3.09 +/- 0.61 86.156% * 21.6860% (0.15 4.55 112.91) = 64.792% kept HG LEU 67 - HN LYS+ 66 5.24 +/- 1.14 13.506% * 75.1589% (0.87 2.81 10.31) = 35.203% kept QB ALA 120 - HN LYS+ 66 10.18 +/- 0.54 0.093% * 0.5958% (0.97 0.02 0.02) = 0.002% HG LEU 40 - HN LYS+ 66 10.80 +/- 0.71 0.070% * 0.4718% (0.76 0.02 0.02) = 0.001% HB3 LEU 40 - HN LYS+ 66 11.30 +/- 1.16 0.052% * 0.4944% (0.80 0.02 0.02) = 0.001% HG LEU 115 - HN LYS+ 66 12.22 +/- 1.19 0.040% * 0.5958% (0.97 0.02 0.02) = 0.001% HB3 LEU 115 - HN LYS+ 66 11.97 +/- 0.74 0.037% * 0.4718% (0.76 0.02 0.02) = 0.001% HG LEU 73 - HN LYS+ 66 13.10 +/- 0.54 0.021% * 0.1717% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 74 - HN LYS+ 66 13.01 +/- 0.90 0.023% * 0.1222% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN LYS+ 66 21.27 +/- 1.14 0.001% * 0.2317% (0.38 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 1 structures by 0.09 A, kept. Peak 884 (0.40, 7.27, 117.25 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 3.09, residual support = 7.25: QB ALA 64 - HN LYS+ 66 4.20 +/- 0.15 100.000% *100.0000% (0.95 3.09 7.25) = 100.000% kept Distance limit 4.36 A violated in 0 structures by 0.02 A, kept. Peak 885 (3.96, 6.90, 114.80 ppm): 12 chemical-shift based assignments, quality = 0.638, support = 6.09, residual support = 161.8: O HA LYS+ 65 - HN LYS+ 65 2.79 +/- 0.03 99.773% * 97.8076% (0.64 6.09 161.77) = 99.999% kept HA2 GLY 16 - HN LYS+ 65 7.99 +/- 0.49 0.196% * 0.3357% (0.67 0.02 0.02) = 0.001% HA ALA 120 - HN LYS+ 65 12.11 +/- 0.70 0.016% * 0.3290% (0.65 0.02 0.02) = 0.000% HA LYS+ 121 - HN LYS+ 65 14.68 +/- 0.44 0.005% * 0.1969% (0.39 0.02 0.02) = 0.000% HB THR 94 - HN LYS+ 65 16.64 +/- 0.32 0.002% * 0.2250% (0.45 0.02 0.02) = 0.000% QB SER 117 - HN LYS+ 65 14.89 +/- 0.49 0.004% * 0.0867% (0.17 0.02 0.02) = 0.000% QB SER 48 - HN LYS+ 65 19.85 +/- 0.37 0.001% * 0.2658% (0.53 0.02 0.02) = 0.000% HA2 GLY 51 - HN LYS+ 65 19.95 +/- 0.58 0.001% * 0.1693% (0.34 0.02 0.02) = 0.000% HD2 PRO 52 - HN LYS+ 65 18.92 +/- 0.51 0.001% * 0.1186% (0.24 0.02 0.02) = 0.000% QB SER 85 - HN LYS+ 65 23.20 +/- 0.46 0.000% * 0.3357% (0.67 0.02 0.02) = 0.000% HA GLN 32 - HN LYS+ 65 21.32 +/- 0.39 0.001% * 0.0688% (0.14 0.02 0.02) = 0.000% HA ALA 88 - HN LYS+ 65 24.25 +/- 0.46 0.000% * 0.0609% (0.12 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 886 (2.85, 6.90, 114.80 ppm): 4 chemical-shift based assignments, quality = 0.653, support = 4.63, residual support = 26.7: O HA ALA 64 - HN LYS+ 65 3.61 +/- 0.03 94.020% * 99.5763% (0.65 4.63 26.69) = 99.994% kept QE LYS+ 66 - HN LYS+ 65 6.63 +/- 0.79 3.402% * 0.1012% (0.15 0.02 27.57) = 0.004% HB2 PHE 72 - HN LYS+ 65 6.63 +/- 0.30 2.575% * 0.1012% (0.15 0.02 0.02) = 0.003% HB3 ASN 35 - HN LYS+ 65 21.32 +/- 0.51 0.002% * 0.2213% (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 = 0.53, support = 6.81, residual support = 159.6: O QB LYS+ 65 - HN LYS+ 65 2.32 +/- 0.12 98.056% * 52.6374% (0.53 6.84 161.77) = 98.390% kept QB LYS+ 66 - HN LYS+ 65 4.56 +/- 0.18 1.822% * 46.3548% (0.65 4.87 27.57) = 1.610% kept HB3 GLN 17 - HN LYS+ 65 7.53 +/- 0.70 0.103% * 0.0448% (0.15 0.02 0.02) = 0.000% HB2 LEU 71 - HN LYS+ 65 12.06 +/- 0.38 0.005% * 0.1462% (0.50 0.02 0.02) = 0.000% HG LEU 123 - HN LYS+ 65 11.01 +/- 0.90 0.009% * 0.0756% (0.26 0.02 0.02) = 0.000% HB VAL 41 - HN LYS+ 65 13.64 +/- 0.62 0.003% * 0.1612% (0.55 0.02 0.02) = 0.000% HG2 PRO 93 - HN LYS+ 65 16.54 +/- 0.60 0.001% * 0.1996% (0.68 0.02 0.02) = 0.000% HG12 ILE 103 - HN LYS+ 65 17.99 +/- 0.89 0.000% * 0.1302% (0.45 0.02 0.02) = 0.000% QB LYS+ 102 - HN LYS+ 65 18.79 +/- 0.79 0.000% * 0.1746% (0.60 0.02 0.02) = 0.000% HB3 PRO 52 - HN LYS+ 65 19.67 +/- 0.64 0.000% * 0.0756% (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 = 5.44, residual support = 161.7: HG2 LYS+ 65 - HN LYS+ 65 2.59 +/- 0.58 98.745% * 91.2973% (0.14 5.44 161.77) = 99.987% kept HG LEU 67 - HN LYS+ 65 6.79 +/- 1.16 1.072% * 0.8928% (0.36 0.02 0.02) = 0.011% QB ALA 120 - HN LYS+ 65 11.78 +/- 0.57 0.027% * 1.6052% (0.65 0.02 0.02) = 0.000% HB2 LYS+ 74 - HN LYS+ 65 10.86 +/- 0.82 0.050% * 0.8260% (0.34 0.02 0.02) = 0.000% HB3 LEU 40 - HN LYS+ 65 12.41 +/- 1.16 0.022% * 1.6932% (0.69 0.02 0.02) = 0.000% HG LEU 115 - HN LYS+ 65 12.48 +/- 1.30 0.022% * 1.6052% (0.65 0.02 0.02) = 0.000% HG LEU 40 - HN LYS+ 65 11.77 +/- 0.89 0.024% * 0.6976% (0.28 0.02 0.02) = 0.000% HB3 LEU 115 - HN LYS+ 65 12.03 +/- 0.72 0.020% * 0.6976% (0.28 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN LYS+ 65 13.70 +/- 1.74 0.012% * 0.2618% (0.11 0.02 0.02) = 0.000% QG2 THR 26 - HN LYS+ 65 14.85 +/- 0.36 0.005% * 0.4231% (0.17 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.01 A, kept. Peak 890 (1.35, 6.90, 114.80 ppm): 17 chemical-shift based assignments, quality = 0.2, support = 4.95, residual support = 148.4: HG3 LYS+ 65 - HN LYS+ 65 3.17 +/- 0.41 92.379% * 43.1642% (0.17 5.20 161.77) = 91.701% kept HB2 LEU 63 - HN LYS+ 65 5.09 +/- 0.25 7.039% * 51.2440% (0.50 2.12 1.16) = 8.295% kept HB3 ASP- 44 - HN LYS+ 65 9.64 +/- 0.43 0.140% * 0.5560% (0.58 0.02 0.02) = 0.002% HB VAL 42 - HN LYS+ 65 8.39 +/- 0.55 0.333% * 0.1660% (0.17 0.02 0.02) = 0.001% QB ALA 124 - HN LYS+ 65 12.52 +/- 0.93 0.033% * 0.6297% (0.65 0.02 0.02) = 0.000% HB3 PRO 93 - HN LYS+ 65 14.68 +/- 0.48 0.012% * 0.6597% (0.68 0.02 0.02) = 0.000% HG LEU 98 - HN LYS+ 65 15.35 +/- 1.02 0.009% * 0.6597% (0.68 0.02 0.02) = 0.000% HB3 LEU 73 - HN LYS+ 65 12.67 +/- 0.39 0.027% * 0.2054% (0.21 0.02 0.02) = 0.000% QB ALA 84 - HN LYS+ 65 18.06 +/- 0.50 0.003% * 0.6641% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LYS+ 65 17.48 +/- 0.53 0.004% * 0.3502% (0.36 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LYS+ 65 17.14 +/- 0.65 0.005% * 0.2736% (0.28 0.02 0.02) = 0.000% HB3 LEU 80 - HN LYS+ 65 19.95 +/- 0.73 0.002% * 0.4037% (0.42 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN LYS+ 65 16.68 +/- 0.79 0.006% * 0.1166% (0.12 0.02 0.02) = 0.000% HB2 LEU 31 - HN LYS+ 65 19.47 +/- 0.55 0.002% * 0.2984% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LYS+ 65 17.43 +/- 0.90 0.004% * 0.1317% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN LYS+ 65 20.03 +/- 0.41 0.002% * 0.2498% (0.26 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LYS+ 65 22.55 +/- 0.86 0.001% * 0.2270% (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 = 4.63, residual support = 26.7: QB ALA 64 - HN LYS+ 65 2.61 +/- 0.18 100.000% *100.0000% (0.65 4.63 26.69) = 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 = 7.42: HA ALA 61 - HN ALA 64 3.60 +/- 0.12 99.161% * 95.1123% (0.95 0.75 7.42) = 99.982% kept HD2 PRO 68 - HN ALA 64 8.58 +/- 0.40 0.573% * 2.1470% (0.80 0.02 0.02) = 0.013% HD3 PRO 58 - HN ALA 64 9.91 +/- 0.27 0.232% * 1.7345% (0.65 0.02 0.02) = 0.004% HA VAL 75 - HN ALA 64 13.77 +/- 0.45 0.034% * 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 = 4.22, residual support = 19.9: O HA ALA 64 - HN ALA 64 2.84 +/- 0.02 96.563% * 99.5354% (0.95 4.22 19.90) = 99.996% kept HB2 PHE 72 - HN ALA 64 5.17 +/- 0.48 3.103% * 0.1110% (0.22 0.02 42.67) = 0.004% QE LYS+ 66 - HN ALA 64 7.48 +/- 0.62 0.333% * 0.1110% (0.22 0.02 7.25) = 0.000% HB3 ASN 35 - HN ALA 64 19.75 +/- 0.59 0.001% * 0.2426% (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 = 0.859, support = 4.6, residual support = 24.5: QB LYS+ 65 - HN ALA 64 4.45 +/- 0.14 60.805% * 82.0319% (0.92 4.85 26.69) = 88.947% kept QB LYS+ 66 - HN ALA 64 4.86 +/- 0.27 37.359% * 16.5771% (0.34 2.65 7.25) = 11.044% kept HB3 GLN 17 - HN ALA 64 8.65 +/- 0.44 1.206% * 0.3062% (0.84 0.02 2.45) = 0.007% HB2 LEU 71 - HN ALA 64 10.78 +/- 0.48 0.312% * 0.3468% (0.95 0.02 0.02) = 0.002% HB VAL 41 - HN ALA 64 11.76 +/- 0.47 0.183% * 0.0726% (0.20 0.02 0.02) = 0.000% HG2 PRO 93 - HN ALA 64 14.84 +/- 0.61 0.045% * 0.2224% (0.61 0.02 0.02) = 0.000% QB LYS+ 102 - HN ALA 64 16.94 +/- 0.77 0.020% * 0.3062% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 99 - HN ALA 64 14.18 +/- 1.13 0.064% * 0.0726% (0.20 0.02 0.02) = 0.000% QD LYS+ 81 - HN ALA 64 21.53 +/- 0.63 0.005% * 0.0642% (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 = 6.8, residual support = 53.9: HB2 LEU 63 - HN ALA 64 2.84 +/- 0.23 95.781% * 96.6137% (0.73 6.80 53.90) = 99.995% kept HG3 LYS+ 65 - HN ALA 64 5.33 +/- 0.50 2.769% * 0.0976% (0.25 0.02 26.69) = 0.003% HB VAL 42 - HN ALA 64 6.17 +/- 0.55 1.046% * 0.0976% (0.25 0.02 0.02) = 0.001% HB3 ASP- 44 - HN ALA 64 7.56 +/- 0.37 0.309% * 0.3270% (0.84 0.02 0.02) = 0.001% QB ALA 124 - HN ALA 64 12.61 +/- 0.69 0.015% * 0.3703% (0.95 0.02 0.02) = 0.000% HB3 PRO 93 - HN ALA 64 12.87 +/- 0.52 0.013% * 0.3880% (0.99 0.02 0.02) = 0.000% HG LEU 98 - HN ALA 64 13.02 +/- 1.06 0.013% * 0.3880% (0.99 0.02 0.02) = 0.000% HB3 LEU 73 - HN ALA 64 11.07 +/- 0.43 0.030% * 0.1208% (0.31 0.02 0.47) = 0.000% QB ALA 84 - HN ALA 64 16.26 +/- 0.42 0.003% * 0.3906% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ALA 64 15.06 +/- 0.60 0.005% * 0.2060% (0.53 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ALA 64 16.24 +/- 0.60 0.003% * 0.1609% (0.41 0.02 0.02) = 0.000% HB3 LEU 80 - HN ALA 64 18.11 +/- 0.85 0.002% * 0.2374% (0.61 0.02 0.02) = 0.000% HB2 LEU 31 - HN ALA 64 17.64 +/- 0.64 0.002% * 0.1755% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN ALA 64 15.10 +/- 0.80 0.004% * 0.0686% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN ALA 64 18.26 +/- 0.49 0.002% * 0.1469% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN ALA 64 16.39 +/- 0.81 0.003% * 0.0775% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ALA 64 20.48 +/- 0.81 0.001% * 0.1335% (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 = 6.81, residual support = 53.9: HG LEU 63 - HN ALA 64 4.58 +/- 0.68 86.337% * 98.5970% (0.53 6.82 53.90) = 99.981% kept QD1 ILE 119 - HN ALA 64 6.45 +/- 0.58 13.227% * 0.1088% (0.20 0.02 0.02) = 0.017% QG2 VAL 108 - HN ALA 64 13.37 +/- 0.63 0.161% * 0.3335% (0.61 0.02 0.02) = 0.001% HB2 LEU 104 - HN ALA 64 13.32 +/- 0.65 0.174% * 0.2465% (0.45 0.02 0.02) = 0.001% HG3 LYS+ 112 - HN ALA 64 15.23 +/- 0.87 0.077% * 0.5076% (0.92 0.02 0.02) = 0.000% QG2 VAL 24 - HN ALA 64 18.48 +/- 0.43 0.024% * 0.2064% (0.38 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 1 structures by 0.28 A, kept. Peak 897 (0.88, 6.46, 118.53 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 6.79, residual support = 53.9: HB3 LEU 63 - HN ALA 64 3.26 +/- 0.47 89.282% * 99.3379% (0.97 6.79 53.90) = 99.983% kept QG1 VAL 18 - HN ALA 64 4.99 +/- 0.44 7.688% * 0.1595% (0.53 0.02 8.16) = 0.014% QG1 VAL 70 - HN ALA 64 6.96 +/- 1.06 1.992% * 0.1247% (0.41 0.02 0.02) = 0.003% QD1 LEU 123 - HN ALA 64 7.78 +/- 0.75 0.896% * 0.0675% (0.22 0.02 0.02) = 0.001% QD1 LEU 71 - HN ALA 64 10.15 +/- 0.97 0.127% * 0.0675% (0.22 0.02 0.02) = 0.000% QG1 VAL 108 - HN ALA 64 14.62 +/- 0.37 0.015% * 0.2428% (0.80 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.04 A, kept. Peak 898 (0.57, 6.46, 118.53 ppm): 8 chemical-shift based assignments, quality = 0.824, support = 6.2, residual support = 53.9: QD2 LEU 63 - HN ALA 64 4.49 +/- 0.24 47.425% * 60.6894% (1.00 5.89 53.90) = 59.539% kept QD1 LEU 63 - HN ALA 64 4.45 +/- 0.32 50.404% * 38.8026% (0.57 6.66 53.90) = 40.458% kept QG2 VAL 41 - HN ALA 64 9.48 +/- 0.35 0.578% * 0.1249% (0.61 0.02 0.02) = 0.001% QD2 LEU 115 - HN ALA 64 8.74 +/- 0.75 0.953% * 0.0514% (0.25 0.02 0.02) = 0.001% QD1 LEU 73 - HN ALA 64 10.41 +/- 0.33 0.325% * 0.1166% (0.57 0.02 0.47) = 0.001% QD2 LEU 98 - HN ALA 64 11.03 +/- 0.83 0.253% * 0.0847% (0.41 0.02 0.02) = 0.000% QD1 LEU 80 - HN ALA 64 15.58 +/- 1.67 0.035% * 0.0847% (0.41 0.02 0.02) = 0.000% QD2 LEU 80 - HN ALA 64 15.92 +/- 0.74 0.026% * 0.0458% (0.22 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.03 A, kept. Peak 899 (0.40, 6.46, 118.53 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 4.22, residual support = 19.9: O QB ALA 64 - HN ALA 64 2.01 +/- 0.06 100.000% *100.0000% (0.95 4.22 19.90) = 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 = 5.26, residual support = 42.6: O HA ASP- 62 - HN LEU 63 3.62 +/- 0.02 99.916% * 99.3645% (0.97 5.26 42.58) = 100.000% kept HA SER 117 - HN LEU 63 11.99 +/- 0.57 0.080% * 0.1610% (0.41 0.02 0.02) = 0.000% HB THR 26 - HN LEU 63 21.01 +/- 0.48 0.003% * 0.3135% (0.80 0.02 0.02) = 0.000% HA SER 82 - HN LEU 63 24.05 +/- 0.45 0.001% * 0.1610% (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 = 9.42: HA PHE 60 - HN LEU 63 3.48 +/- 0.18 99.592% * 92.4872% (0.69 1.50 9.42) = 99.995% kept QB SER 117 - HN LEU 63 11.57 +/- 0.58 0.083% * 1.7794% (0.99 0.02 0.02) = 0.002% HA ALA 120 - HN LEU 63 9.84 +/- 0.58 0.226% * 0.6124% (0.34 0.02 0.02) = 0.002% HA LYS+ 121 - HN LEU 63 12.16 +/- 0.45 0.060% * 1.3720% (0.76 0.02 0.02) = 0.001% HB THR 94 - HN LEU 63 13.71 +/- 0.23 0.028% * 1.2332% (0.69 0.02 0.02) = 0.000% HA2 GLY 51 - HN LEU 63 17.71 +/- 0.47 0.006% * 1.4995% (0.84 0.02 0.02) = 0.000% QB SER 48 - HN LEU 63 18.53 +/- 0.30 0.005% * 1.0164% (0.57 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 902 (3.51, 7.59, 120.97 ppm): 3 chemical-shift based assignments, quality = 0.764, support = 7.54, residual support = 244.9: O HA LEU 63 - HN LEU 63 2.74 +/- 0.02 99.999% * 99.6052% (0.76 7.54 244.87) = 100.000% kept HA2 GLY 101 - HN LEU 63 19.92 +/- 0.53 0.001% * 0.2769% (0.80 0.02 0.02) = 0.000% HB2 HIS 22 - HN LEU 63 19.84 +/- 0.74 0.001% * 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 = 5.26, residual support = 42.6: HB2 ASP- 62 - HN LEU 63 3.36 +/- 0.47 99.956% * 99.7499% (0.98 5.26 42.58) = 100.000% kept HB2 PRO 52 - HN LEU 63 14.87 +/- 0.62 0.017% * 0.1735% (0.45 0.02 0.02) = 0.000% QB ASP- 113 - HN LEU 63 13.88 +/- 0.47 0.026% * 0.0766% (0.20 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.02 A, kept. Peak 904 (2.45, 7.59, 120.97 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 5.26, residual support = 42.6: HB3 ASP- 62 - HN LEU 63 2.76 +/- 0.45 99.987% * 98.9551% (0.95 5.26 42.58) = 100.000% kept HG3 MET 96 - HN LEU 63 13.55 +/- 0.50 0.011% * 0.3672% (0.92 0.02 0.02) = 0.000% HB3 ASP- 86 - HN LEU 63 20.88 +/- 0.63 0.001% * 0.2252% (0.57 0.02 0.02) = 0.000% HG2 GLU- 36 - HN LEU 63 22.94 +/- 1.91 0.000% * 0.2889% (0.73 0.02 0.02) = 0.000% HG2 GLU- 29 - HN LEU 63 24.11 +/- 0.57 0.000% * 0.1636% (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 = 8.02, residual support = 244.9: O HB2 LEU 63 - HN LEU 63 2.15 +/- 0.13 99.664% * 97.1157% (0.73 8.02 244.87) = 100.000% kept HB3 ASP- 44 - HN LEU 63 7.51 +/- 0.39 0.062% * 0.2785% (0.84 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LEU 63 6.27 +/- 0.62 0.184% * 0.0831% (0.25 0.02 1.16) = 0.000% HB VAL 42 - HN LEU 63 7.45 +/- 0.42 0.071% * 0.0831% (0.25 0.02 0.02) = 0.000% HB3 PRO 93 - HN LEU 63 11.30 +/- 0.40 0.005% * 0.3305% (0.99 0.02 0.02) = 0.000% QB ALA 124 - HN LEU 63 12.25 +/- 0.60 0.003% * 0.3154% (0.95 0.02 0.02) = 0.000% HG LEU 98 - HN LEU 63 13.75 +/- 1.10 0.002% * 0.3305% (0.99 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LEU 63 13.46 +/- 0.56 0.002% * 0.1371% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LEU 63 14.30 +/- 0.55 0.001% * 0.1754% (0.53 0.02 0.02) = 0.000% HB3 LEU 73 - HN LEU 63 13.11 +/- 0.49 0.002% * 0.1029% (0.31 0.02 0.02) = 0.000% QB ALA 84 - HN LEU 63 16.41 +/- 0.39 0.001% * 0.3327% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN LEU 63 15.94 +/- 0.42 0.001% * 0.1251% (0.38 0.02 0.02) = 0.000% HB3 LEU 80 - HN LEU 63 19.21 +/- 0.97 0.000% * 0.2022% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN LEU 63 15.98 +/- 0.74 0.001% * 0.0584% (0.18 0.02 0.02) = 0.000% HB2 LEU 31 - HN LEU 63 19.49 +/- 0.67 0.000% * 0.1495% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LEU 63 18.87 +/- 0.85 0.000% * 0.0660% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LEU 63 21.03 +/- 0.76 0.000% * 0.1137% (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 = 7.61, residual support = 244.9: HG LEU 63 - HN LEU 63 3.07 +/- 0.55 99.561% * 99.5070% (1.00 7.61 244.87) = 100.000% kept QG1 VAL 107 - HN LEU 63 8.32 +/- 0.47 0.400% * 0.0459% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 112 - HN LEU 63 12.49 +/- 0.83 0.037% * 0.1903% (0.73 0.02 0.02) = 0.000% QG2 VAL 24 - HN LEU 63 19.70 +/- 0.51 0.002% * 0.2568% (0.98 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 2 structures by 0.18 A, kept. Peak 907 (0.88, 7.59, 120.97 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 7.61, residual support = 244.9: O HB3 LEU 63 - HN LEU 63 3.41 +/- 0.10 95.581% * 99.4092% (0.97 7.61 244.87) = 99.995% kept QG1 VAL 18 - HN LEU 63 6.73 +/- 0.43 1.762% * 0.1424% (0.53 0.02 0.02) = 0.003% QD1 LEU 123 - HN LEU 63 6.71 +/- 0.56 1.895% * 0.0603% (0.22 0.02 0.02) = 0.001% QG1 VAL 70 - HN LEU 63 8.24 +/- 0.85 0.684% * 0.1113% (0.41 0.02 0.02) = 0.001% QG1 VAL 108 - HN LEU 63 13.44 +/- 0.28 0.026% * 0.2167% (0.80 0.02 0.02) = 0.000% QD1 LEU 71 - HN LEU 63 12.24 +/- 0.94 0.053% * 0.0603% (0.22 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 = 7.35, residual support = 244.9: QD1 LEU 63 - HN LEU 63 3.59 +/- 0.29 50.522% * 50.3113% (0.90 7.17 244.87) = 52.012% kept QD2 LEU 63 - HN LEU 63 3.59 +/- 0.71 47.627% * 49.2374% (0.84 7.54 244.87) = 47.985% kept QD2 LEU 115 - HN LEU 63 6.37 +/- 0.72 1.687% * 0.0886% (0.57 0.02 0.02) = 0.003% QD1 LEU 73 - HN LEU 63 12.10 +/- 0.39 0.029% * 0.1403% (0.90 0.02 0.02) = 0.000% QG2 VAL 41 - HN LEU 63 10.86 +/- 0.33 0.058% * 0.0435% (0.28 0.02 0.02) = 0.000% QD1 LEU 104 - HN LEU 63 11.92 +/- 0.76 0.033% * 0.0483% (0.31 0.02 0.02) = 0.000% QD2 LEU 98 - HN LEU 63 11.90 +/- 0.87 0.036% * 0.0241% (0.15 0.02 0.02) = 0.000% QD2 LEU 80 - HN LEU 63 17.04 +/- 0.77 0.004% * 0.0823% (0.53 0.02 0.02) = 0.000% QD1 LEU 80 - HN LEU 63 16.66 +/- 1.70 0.005% * 0.0241% (0.15 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 909 (2.65, 7.86, 120.86 ppm): 3 chemical-shift based assignments, quality = 0.845, support = 3.84, residual support = 41.0: O HB2 ASP- 62 - HN ASP- 62 2.88 +/- 0.48 99.978% * 99.6574% (0.84 3.84 41.02) = 100.000% kept HB2 PRO 52 - HN ASP- 62 14.06 +/- 0.62 0.012% * 0.2377% (0.39 0.02 0.02) = 0.000% QB ASP- 113 - HN ASP- 62 14.27 +/- 0.46 0.010% * 0.1049% (0.17 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.15 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 2.32 +/- 0.20 99.998% * 98.5730% (0.82 3.84 41.02) = 100.000% kept HG3 MET 96 - HN ASP- 62 15.41 +/- 0.51 0.001% * 0.5015% (0.80 0.02 0.02) = 0.000% HB3 ASP- 86 - HN ASP- 62 22.09 +/- 0.66 0.000% * 0.3076% (0.49 0.02 0.02) = 0.000% HG2 GLU- 36 - HN ASP- 62 24.77 +/- 1.86 0.000% * 0.3945% (0.63 0.02 0.02) = 0.000% HG2 GLU- 29 - HN ASP- 62 25.17 +/- 0.52 0.000% * 0.2234% (0.35 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 911 (1.84, 7.86, 120.86 ppm): 14 chemical-shift based assignments, quality = 0.353, support = 0.0193, residual support = 0.0193: QB LYS+ 66 - HN ASP- 62 5.95 +/- 0.45 91.661% * 5.0993% (0.32 0.02 0.02) = 86.511% kept HG LEU 123 - HN ASP- 62 10.81 +/- 0.65 2.980% * 12.8527% (0.82 0.02 0.02) = 7.090% kept HG3 PRO 68 - HN ASP- 62 12.84 +/- 0.65 1.050% * 8.7895% (0.56 0.02 0.02) = 1.708% kept HG2 ARG+ 54 - HN ASP- 62 13.09 +/- 0.65 0.871% * 7.6923% (0.49 0.02 0.02) = 1.241% kept HB3 ASP- 105 - HN ASP- 62 14.01 +/- 0.71 0.601% * 7.1484% (0.45 0.02 0.02) = 0.795% HB3 PRO 52 - HN ASP- 62 15.54 +/- 0.62 0.314% * 12.8527% (0.82 0.02 0.02) = 0.747% HG2 PRO 93 - HN ASP- 62 12.71 +/- 0.62 1.146% * 2.3795% (0.15 0.02 0.02) = 0.505% HB VAL 41 - HN ASP- 62 15.44 +/- 0.35 0.320% * 7.6923% (0.49 0.02 0.02) = 0.456% QB LYS+ 106 - HN ASP- 62 13.81 +/- 0.54 0.644% * 3.3879% (0.21 0.02 0.02) = 0.404% HG12 ILE 103 - HN ASP- 62 17.96 +/- 0.83 0.133% * 9.8662% (0.63 0.02 0.02) = 0.243% QB LYS+ 33 - HN ASP- 62 18.33 +/- 0.39 0.115% * 5.5858% (0.35 0.02 0.02) = 0.118% HB ILE 103 - HN ASP- 62 19.80 +/- 0.49 0.073% * 8.2409% (0.52 0.02 0.02) = 0.111% HB3 GLN 90 - HN ASP- 62 21.19 +/- 0.46 0.048% * 4.6346% (0.29 0.02 0.02) = 0.041% QB LYS+ 81 - HN ASP- 62 21.55 +/- 0.35 0.044% * 3.7777% (0.24 0.02 0.02) = 0.031% Distance limit 4.21 A violated in 20 structures by 1.69 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 = 8.25: QB ALA 61 - HN ASP- 62 2.88 +/- 0.16 97.395% * 94.7960% (0.80 2.79 8.25) = 99.987% kept QG LYS+ 66 - HN ASP- 62 5.82 +/- 1.00 2.436% * 0.4468% (0.52 0.02 0.02) = 0.012% HB3 LEU 67 - HN ASP- 62 9.95 +/- 0.79 0.068% * 0.5898% (0.69 0.02 0.02) = 0.000% QB ALA 110 - HN ASP- 62 10.72 +/- 0.37 0.039% * 0.7366% (0.86 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ASP- 62 11.52 +/- 0.76 0.028% * 0.3585% (0.42 0.02 0.02) = 0.000% HG12 ILE 19 - HN ASP- 62 14.26 +/- 0.76 0.007% * 0.7301% (0.85 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ASP- 62 13.77 +/- 1.40 0.011% * 0.3875% (0.45 0.02 0.02) = 0.000% HG LEU 73 - HN ASP- 62 13.81 +/- 0.56 0.009% * 0.3028% (0.35 0.02 0.02) = 0.000% QB LEU 98 - HN ASP- 62 15.28 +/- 0.32 0.005% * 0.1837% (0.21 0.02 0.02) = 0.000% HG LEU 80 - HN ASP- 62 19.89 +/- 1.18 0.001% * 0.7349% (0.86 0.02 0.02) = 0.000% HB2 LEU 80 - HN ASP- 62 20.02 +/- 1.21 0.001% * 0.5060% (0.59 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ASP- 62 23.00 +/- 1.21 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 = 0.871, support = 1.72, residual support = 4.15: QB LYS+ 66 - HN LEU 63 4.53 +/- 0.35 57.979% * 48.4389% (0.95 1.57 6.23) = 58.911% kept QB LYS+ 65 - HN LEU 63 4.82 +/- 0.24 40.555% * 48.2887% (0.76 1.93 1.16) = 41.079% kept HG LEU 123 - HN LEU 63 9.34 +/- 0.77 0.850% * 0.2454% (0.38 0.02 0.02) = 0.004% HG2 PRO 93 - HN LEU 63 13.04 +/- 0.55 0.100% * 0.6480% (0.99 0.02 0.02) = 0.001% HB2 LEU 71 - HN LEU 63 13.10 +/- 0.48 0.095% * 0.4747% (0.73 0.02 0.02) = 0.001% HB VAL 41 - HN LEU 63 13.44 +/- 0.41 0.082% * 0.5235% (0.80 0.02 0.02) = 0.001% HB3 GLN 17 - HN LEU 63 11.13 +/- 0.53 0.264% * 0.1455% (0.22 0.02 0.02) = 0.001% HG12 ILE 103 - HN LEU 63 15.85 +/- 0.82 0.032% * 0.4229% (0.65 0.02 0.02) = 0.000% QB LYS+ 102 - HN LEU 63 17.33 +/- 0.74 0.018% * 0.5671% (0.87 0.02 0.02) = 0.000% HB3 PRO 52 - HN LEU 63 16.43 +/- 0.63 0.025% * 0.2454% (0.38 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 = 4.87, residual support = 41.1: O HA PHE 60 - HN ALA 61 3.64 +/- 0.00 99.815% * 97.5607% (0.69 4.87 41.09) = 99.999% kept HB THR 94 - HN ALA 61 12.71 +/- 0.29 0.056% * 0.4004% (0.69 0.02 0.02) = 0.000% QB SER 117 - HN ALA 61 13.88 +/- 0.49 0.033% * 0.5777% (0.99 0.02 0.02) = 0.000% HA2 GLY 51 - HN ALA 61 14.32 +/- 0.47 0.027% * 0.4869% (0.84 0.02 0.02) = 0.000% HA ALA 120 - HN ALA 61 13.62 +/- 0.46 0.037% * 0.1988% (0.34 0.02 0.02) = 0.000% HA LYS+ 121 - HN ALA 61 16.02 +/- 0.29 0.014% * 0.4455% (0.76 0.02 0.02) = 0.000% QB SER 48 - HN ALA 61 15.38 +/- 0.29 0.018% * 0.3300% (0.57 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 = 2.78, residual support = 18.0: O HA ALA 61 - HN ALA 61 2.81 +/- 0.03 98.546% * 98.6338% (0.95 2.78 18.05) = 99.993% kept HD3 PRO 58 - HN ALA 61 5.69 +/- 0.08 1.434% * 0.4848% (0.65 0.02 0.74) = 0.007% HD2 PRO 68 - HN ALA 61 13.29 +/- 0.41 0.009% * 0.6001% (0.80 0.02 0.02) = 0.000% HA VAL 75 - HN ALA 61 12.96 +/- 0.52 0.011% * 0.2813% (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 = 4.86, residual support = 41.1: HB2 PHE 60 - HN ALA 61 2.70 +/- 0.16 99.876% * 99.4634% (0.84 4.86 41.09) = 100.000% kept HB THR 46 - HN ALA 61 8.36 +/- 0.41 0.122% * 0.0970% (0.20 0.02 0.02) = 0.000% HB2 TRP 87 - HN ALA 61 17.14 +/- 0.35 0.002% * 0.4396% (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 = 4.87, residual support = 41.1: HB3 PHE 60 - HN ALA 61 3.87 +/- 0.04 99.904% * 99.1716% (0.98 4.87 41.09) = 100.000% kept HB2 PHE 97 - HN ALA 61 13.53 +/- 0.45 0.056% * 0.1707% (0.41 0.02 0.02) = 0.000% QE LYS+ 106 - HN ALA 61 15.47 +/- 0.57 0.025% * 0.3602% (0.87 0.02 0.02) = 0.000% HB3 TRP 27 - HN ALA 61 17.53 +/- 0.57 0.012% * 0.1558% (0.38 0.02 0.02) = 0.000% HB2 ASN 35 - HN ALA 61 23.00 +/- 1.08 0.002% * 0.1416% (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 = 4.04, residual support = 18.0: O QB ALA 61 - HN ALA 61 1.98 +/- 0.05 99.938% * 95.4981% (0.73 4.04 18.05) = 100.000% kept QG LYS+ 66 - HN ALA 61 8.00 +/- 0.99 0.031% * 0.6387% (0.98 0.02 0.02) = 0.000% HB3 LEU 115 - HN ALA 61 8.84 +/- 0.58 0.014% * 0.3952% (0.61 0.02 0.02) = 0.000% QB ALA 110 - HN ALA 61 9.88 +/- 0.34 0.007% * 0.3172% (0.49 0.02 0.02) = 0.000% HB3 LEU 67 - HN ALA 61 11.22 +/- 0.91 0.003% * 0.5653% (0.87 0.02 0.02) = 0.000% HG LEU 67 - HN ALA 61 11.09 +/- 1.06 0.004% * 0.3172% (0.49 0.02 0.02) = 0.000% HG LEU 73 - HN ALA 61 12.87 +/- 0.45 0.001% * 0.6459% (0.99 0.02 0.02) = 0.000% HG LEU 40 - HN ALA 61 14.19 +/- 0.85 0.001% * 0.3952% (0.61 0.02 0.02) = 0.000% HG12 ILE 19 - HN ALA 61 13.28 +/- 0.71 0.001% * 0.2679% (0.41 0.02 0.02) = 0.000% HG LEU 80 - HN ALA 61 17.91 +/- 1.16 0.000% * 0.3428% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ALA 61 23.21 +/- 1.07 0.000% * 0.6164% (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 = 6.07, residual support = 37.7: HD3 PRO 58 - HN PHE 59 2.27 +/- 0.03 99.892% * 99.4971% (0.76 6.07 37.72) = 100.000% kept HA ALA 61 - HN PHE 59 7.12 +/- 0.08 0.106% * 0.1140% (0.26 0.02 0.02) = 0.000% HA VAL 75 - HN PHE 59 15.75 +/- 0.56 0.001% * 0.3227% (0.74 0.02 0.02) = 0.000% HD2 PRO 68 - HN PHE 59 15.36 +/- 0.47 0.001% * 0.0662% (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 = 56.4: O HB2 PHE 59 - HN PHE 59 2.29 +/- 0.17 99.703% * 98.1852% (0.76 4.37 56.40) = 99.999% kept QB PHE 55 - HN PHE 59 6.42 +/- 0.39 0.242% * 0.4288% (0.73 0.02 0.02) = 0.001% HB3 CYS 53 - HN PHE 59 8.79 +/- 0.58 0.036% * 0.3114% (0.53 0.02 0.02) = 0.000% HD3 PRO 93 - HN PHE 59 11.27 +/- 0.45 0.008% * 0.3932% (0.67 0.02 0.02) = 0.000% HD2 ARG+ 54 - HN PHE 59 11.12 +/- 0.68 0.009% * 0.2749% (0.47 0.02 0.02) = 0.000% HD3 PRO 68 - HN PHE 59 14.22 +/- 0.41 0.002% * 0.4065% (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 = 56.4: O HB3 PHE 59 - HN PHE 59 2.43 +/- 0.16 99.948% * 99.8371% (0.67 4.98 56.40) = 100.000% kept HB2 PHE 95 - HN PHE 59 8.76 +/- 0.34 0.051% * 0.0713% (0.12 0.02 0.02) = 0.000% HB3 TRP 49 - HN PHE 59 16.35 +/- 0.54 0.001% * 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 = 6.27, residual support = 37.7: O HB2 PRO 58 - HN PHE 59 4.18 +/- 0.07 99.097% * 95.4440% (0.19 6.27 37.72) = 99.990% kept HB2 GLN 116 - HN PHE 59 9.52 +/- 0.64 0.806% * 1.0195% (0.64 0.02 0.02) = 0.009% HB3 PHE 97 - HN PHE 59 13.75 +/- 0.51 0.082% * 0.8384% (0.53 0.02 0.02) = 0.001% QG GLU- 79 - HN PHE 59 19.45 +/- 0.58 0.010% * 0.9773% (0.62 0.02 0.02) = 0.000% HB2 GLU- 100 - HN PHE 59 23.87 +/- 0.30 0.003% * 1.1267% (0.71 0.02 0.02) = 0.000% QG GLN 32 - HN PHE 59 24.36 +/- 0.53 0.003% * 0.5941% (0.38 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.02 A, kept. Peak 924 (2.08, 7.25, 119.50 ppm): 8 chemical-shift based assignments, quality = 0.756, support = 6.27, residual support = 37.7: HG2 PRO 58 - HN PHE 59 2.84 +/- 0.28 99.663% * 98.7226% (0.76 6.27 37.72) = 100.000% kept HB2 PRO 93 - HN PHE 59 8.38 +/- 0.39 0.209% * 0.1320% (0.32 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN PHE 59 9.51 +/- 0.82 0.095% * 0.0562% (0.14 0.02 0.02) = 0.000% HG3 PRO 52 - HN PHE 59 12.68 +/- 0.54 0.015% * 0.3148% (0.76 0.02 0.02) = 0.000% HB VAL 108 - HN PHE 59 13.11 +/- 0.60 0.015% * 0.0435% (0.10 0.02 0.02) = 0.000% HB2 PRO 68 - HN PHE 59 17.32 +/- 0.86 0.003% * 0.0893% (0.21 0.02 0.02) = 0.000% HB2 GLU- 14 - HN PHE 59 22.52 +/- 1.28 0.001% * 0.3204% (0.77 0.02 0.02) = 0.000% HG2 MET 11 - HN PHE 59 29.91 +/- 1.70 0.000% * 0.3212% (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 = 0.692, support = 6.27, residual support = 37.7: O HB3 PRO 58 - HN PHE 59 3.24 +/- 0.12 92.940% * 98.7990% (0.69 6.27 37.72) = 99.993% kept HB ILE 56 - HN PHE 59 5.56 +/- 0.64 7.026% * 0.0876% (0.19 0.02 19.03) = 0.007% HB2 MET 92 - HN PHE 59 13.96 +/- 0.81 0.015% * 0.2551% (0.56 0.02 0.02) = 0.000% HB3 MET 96 - HN PHE 59 13.82 +/- 0.27 0.015% * 0.0876% (0.19 0.02 0.02) = 0.000% HB3 GLN 30 - HN PHE 59 20.29 +/- 0.39 0.002% * 0.1989% (0.44 0.02 0.02) = 0.000% HB3 GLU- 14 - HN PHE 59 22.34 +/- 1.09 0.001% * 0.1848% (0.41 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN PHE 59 25.18 +/- 0.41 0.000% * 0.1318% (0.29 0.02 0.02) = 0.000% HG3 MET 11 - HN PHE 59 30.13 +/- 1.54 0.000% * 0.2551% (0.56 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 926 (1.71, 7.25, 119.50 ppm): 9 chemical-shift based assignments, quality = 0.669, support = 3.96, residual support = 19.0: QG1 ILE 56 - HN PHE 59 4.31 +/- 0.43 99.370% * 97.5639% (0.67 3.96 19.03) = 99.998% kept HB3 MET 92 - HN PHE 59 13.00 +/- 0.33 0.142% * 0.2545% (0.35 0.02 0.02) = 0.000% QD LYS+ 106 - HN PHE 59 14.58 +/- 0.62 0.073% * 0.4545% (0.62 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN PHE 59 12.81 +/- 0.73 0.165% * 0.1936% (0.26 0.02 0.02) = 0.000% HB2 LEU 73 - HN PHE 59 15.37 +/- 0.43 0.054% * 0.3443% (0.47 0.02 0.02) = 0.000% QD LYS+ 99 - HN PHE 59 17.09 +/- 0.64 0.029% * 0.4741% (0.64 0.02 0.02) = 0.000% HB2 LEU 123 - HN PHE 59 13.48 +/- 0.68 0.123% * 0.0876% (0.12 0.02 0.02) = 0.000% HB ILE 89 - HN PHE 59 16.80 +/- 0.33 0.031% * 0.1936% (0.26 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN PHE 59 19.21 +/- 0.90 0.014% * 0.4338% (0.59 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.18 A, kept. Peak 927 (3.76, 7.41, 127.14 ppm): 4 chemical-shift based assignments, quality = 0.341, support = 0.0198, residual support = 1.92: HA ALA 61 - HN ALA 57 8.87 +/- 0.26 98.394% * 14.7090% (0.34 0.02 1.98) = 97.146% kept HD2 PRO 68 - HN ALA 57 18.69 +/- 0.62 1.141% * 22.6869% (0.53 0.02 0.02) = 1.737% kept HA VAL 24 - HN ALA 57 22.97 +/- 0.67 0.332% * 41.6148% (0.97 0.02 0.02) = 0.928% HA LYS+ 38 - HN ALA 57 26.71 +/- 0.56 0.133% * 20.9893% (0.49 0.02 0.02) = 0.188% Distance limit 3.44 A violated in 20 structures by 5.42 A, eliminated. Peak unassigned. Peak 928 (3.36, 7.41, 127.14 ppm): 4 chemical-shift based assignments, quality = 0.35, support = 0.02, residual support = 0.02: HB3 CYS 53 - HN ALA 57 5.70 +/- 0.69 76.689% * 30.3140% (0.34 0.02 0.02) = 76.207% kept HD2 ARG+ 54 - HN ALA 57 7.63 +/- 0.95 16.681% * 36.5352% (0.41 0.02 0.02) = 19.978% kept HD3 PRO 93 - HN ALA 57 8.89 +/- 0.58 6.528% * 17.5871% (0.20 0.02 0.02) = 3.763% kept HD3 PRO 68 - HN ALA 57 17.57 +/- 0.48 0.102% * 15.5637% (0.18 0.02 0.02) = 0.052% Distance limit 4.38 A violated in 15 structures by 1.05 A, eliminated. Peak unassigned. Peak 929 (1.90, 7.41, 127.14 ppm): 8 chemical-shift based assignments, quality = 0.47, support = 4.6, residual support = 25.1: HB ILE 56 - HN ALA 57 4.01 +/- 0.51 85.805% * 23.6542% (0.25 4.79 25.85) = 65.878% kept HB3 PRO 58 - HN ALA 57 5.53 +/- 0.07 14.000% * 75.0902% (0.90 4.23 23.71) = 34.121% kept HB2 MET 92 - HN ALA 57 12.00 +/- 1.01 0.150% * 0.2877% (0.73 0.02 0.02) = 0.001% HB3 MET 96 - HN ALA 57 14.75 +/- 0.65 0.038% * 0.0988% (0.25 0.02 0.02) = 0.000% HB3 GLN 30 - HN ALA 57 21.30 +/- 0.45 0.004% * 0.2243% (0.57 0.02 0.02) = 0.000% HB3 GLU- 14 - HN ALA 57 23.82 +/- 1.13 0.002% * 0.2084% (0.53 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ALA 57 27.95 +/- 0.61 0.001% * 0.1487% (0.38 0.02 0.02) = 0.000% HG3 MET 11 - HN ALA 57 32.03 +/- 1.39 0.000% * 0.2877% (0.73 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.01 A, kept. Peak 930 (1.64, 7.41, 127.14 ppm): 9 chemical-shift based assignments, quality = 0.923, support = 4.57, residual support = 23.2: O QB ALA 57 - HN ALA 57 2.19 +/- 0.31 99.961% * 97.7391% (0.92 4.57 23.18) = 100.000% kept HD2 LYS+ 74 - HN ALA 57 10.03 +/- 0.42 0.021% * 0.4588% (0.99 0.02 0.02) = 0.000% QD LYS+ 65 - HN ALA 57 11.51 +/- 0.96 0.012% * 0.2253% (0.49 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN ALA 57 13.91 +/- 0.69 0.003% * 0.4152% (0.90 0.02 0.02) = 0.000% HB2 LYS+ 121 - HN ALA 57 15.75 +/- 0.47 0.001% * 0.2436% (0.53 0.02 0.02) = 0.000% HB3 LEU 123 - HN ALA 57 17.79 +/- 1.04 0.001% * 0.2995% (0.65 0.02 0.02) = 0.000% HB VAL 83 - HN ALA 57 19.38 +/- 0.87 0.000% * 0.1903% (0.41 0.02 0.02) = 0.000% QD LYS+ 33 - HN ALA 57 23.16 +/- 1.34 0.000% * 0.2995% (0.65 0.02 0.02) = 0.000% QD LYS+ 38 - HN ALA 57 27.02 +/- 0.57 0.000% * 0.1287% (0.28 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.02 A, kept. Peak 931 (1.26, 7.41, 127.14 ppm): 10 chemical-shift based assignments, quality = 0.867, support = 4.66, residual support = 25.9: QG2 ILE 56 - HN ALA 57 3.43 +/- 0.39 99.863% * 97.1287% (0.87 4.66 25.85) = 100.000% kept QB ALA 91 - HN ALA 57 13.15 +/- 0.71 0.038% * 0.4640% (0.97 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN ALA 57 11.63 +/- 0.70 0.079% * 0.2156% (0.45 0.02 0.02) = 0.000% QG2 THR 39 - HN ALA 57 18.79 +/- 0.55 0.004% * 0.4640% (0.97 0.02 0.02) = 0.000% QB ALA 34 - HN ALA 57 18.58 +/- 0.45 0.004% * 0.3303% (0.69 0.02 0.02) = 0.000% HG13 ILE 19 - HN ALA 57 18.65 +/- 0.47 0.004% * 0.3303% (0.69 0.02 0.02) = 0.000% QG2 THR 23 - HN ALA 57 19.89 +/- 0.50 0.003% * 0.1640% (0.34 0.02 0.02) = 0.000% HG LEU 71 - HN ALA 57 21.00 +/- 1.10 0.002% * 0.1977% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN ALA 57 22.73 +/- 0.75 0.001% * 0.2340% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ALA 57 29.53 +/- 0.70 0.000% * 0.4713% (0.98 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.02 A, kept. Peak 932 (2.88, 7.68, 113.30 ppm): 5 chemical-shift based assignments, quality = 0.363, support = 3.63, residual support = 59.9: O HB2 ASN 69 - HD21 ASN 69 2.66 +/- 0.39 99.956% * 98.2918% (0.36 3.63 59.87) = 100.000% kept QE LYS+ 66 - HD21 ASN 69 11.24 +/- 1.93 0.040% * 0.6988% (0.47 0.02 0.02) = 0.000% HB3 ASN 35 - HD21 ASN 69 15.61 +/- 1.81 0.004% * 0.4401% (0.30 0.02 0.02) = 0.000% HB2 ASP- 76 - HD21 ASN 69 24.39 +/- 0.89 0.000% * 0.4401% (0.30 0.02 0.02) = 0.000% HB2 ASP- 78 - HD21 ASN 69 28.14 +/- 0.80 0.000% * 0.1291% (0.09 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.01 A, kept. Peak 933 (0.88, 7.68, 113.30 ppm): 6 chemical-shift based assignments, quality = 0.318, support = 4.15, residual support = 26.3: QG1 VAL 70 - HD21 ASN 69 3.29 +/- 0.73 98.031% * 97.4967% (0.32 4.15 26.27) = 99.992% kept QD1 LEU 71 - HD21 ASN 69 7.76 +/- 1.69 1.014% * 0.2831% (0.19 0.02 0.02) = 0.003% HB3 LEU 63 - HD21 ASN 69 10.59 +/- 1.06 0.234% * 0.8300% (0.56 0.02 0.02) = 0.002% QD1 LEU 123 - HD21 ASN 69 9.56 +/- 1.49 0.575% * 0.2831% (0.19 0.02 0.02) = 0.002% QG1 VAL 18 - HD21 ASN 69 11.00 +/- 0.66 0.144% * 0.5701% (0.39 0.02 0.02) = 0.001% QG1 VAL 108 - HD21 ASN 69 20.80 +/- 0.79 0.003% * 0.5369% (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 = 0.388, support = 0.0198, residual support = 0.0198: HA LEU 123 - HD21 ASN 69 10.48 +/- 1.55 24.604% * 14.3693% (0.39 0.02 0.02) = 38.538% kept HA LYS+ 99 - HD21 ASN 69 10.13 +/- 1.73 17.135% * 19.7883% (0.53 0.02 0.02) = 36.960% kept HA LEU 40 - HD21 ASN 69 8.43 +/- 1.60 53.247% * 2.8311% (0.08 0.02 0.02) = 16.432% kept HA ASN 35 - HD21 ASN 69 13.37 +/- 1.92 3.063% * 17.4728% (0.47 0.02 0.02) = 5.833% kept HA PHE 59 - HD21 ASN 69 15.86 +/- 1.25 1.544% * 8.6000% (0.23 0.02 0.02) = 1.447% kept HA ILE 56 - HD21 ASN 69 20.68 +/- 1.38 0.287% * 16.7505% (0.45 0.02 0.02) = 0.524% HA ASP- 113 - HD21 ASN 69 23.54 +/- 0.94 0.121% * 20.1881% (0.54 0.02 0.02) = 0.266% Distance limit 4.70 A violated in 20 structures by 2.68 A, eliminated. Peak unassigned. Peak 935 (3.33, 7.59, 115.08 ppm): 12 chemical-shift based assignments, quality = 0.965, support = 4.27, residual support = 15.8: QB PHE 55 - HN ILE 56 3.02 +/- 0.42 90.309% * 97.6879% (0.97 4.28 15.80) = 99.953% kept HB3 CYS 53 - HN ILE 56 5.04 +/- 0.31 5.326% * 0.4568% (0.97 0.02 0.02) = 0.028% HB2 PHE 59 - HN ILE 56 5.69 +/- 0.49 2.948% * 0.3617% (0.76 0.02 19.03) = 0.012% HD3 PRO 93 - HN ILE 56 6.89 +/- 0.67 0.718% * 0.4723% (1.00 0.02 0.02) = 0.004% HD2 ARG+ 54 - HN ILE 56 7.16 +/- 0.40 0.687% * 0.4370% (0.92 0.02 0.02) = 0.003% HD3 PRO 68 - HN ILE 56 19.43 +/- 0.59 0.002% * 0.4692% (0.99 0.02 0.02) = 0.000% HD3 PRO 93 - HZ2 TRP 87 17.79 +/- 0.40 0.003% * 0.0205% (0.04 0.02 0.02) = 0.000% HB2 PHE 59 - HZ2 TRP 87 17.60 +/- 0.76 0.003% * 0.0157% (0.03 0.02 0.02) = 0.000% HB3 CYS 53 - HZ2 TRP 87 18.27 +/- 0.56 0.002% * 0.0198% (0.04 0.02 0.02) = 0.000% HD3 PRO 68 - HZ2 TRP 87 20.78 +/- 1.32 0.001% * 0.0204% (0.04 0.02 0.02) = 0.000% QB PHE 55 - HZ2 TRP 87 20.44 +/- 0.99 0.001% * 0.0198% (0.04 0.02 0.02) = 0.000% HD2 ARG+ 54 - HZ2 TRP 87 25.97 +/- 0.68 0.000% * 0.0190% (0.04 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.08 A, kept. Peak 936 (1.89, 7.59, 115.08 ppm): 28 chemical-shift based assignments, quality = 0.867, support = 6.01, residual support = 113.5: O HB ILE 56 - HN ILE 56 2.35 +/- 0.35 98.579% * 97.6380% (0.87 6.01 113.48) = 99.999% kept HG2 ARG+ 54 - HN ILE 56 5.59 +/- 0.80 1.050% * 0.0656% (0.18 0.02 0.02) = 0.001% HB3 PRO 58 - HN ILE 56 7.41 +/- 0.31 0.127% * 0.3001% (0.80 0.02 0.02) = 0.000% HB2 MET 92 - HN ILE 56 10.00 +/- 1.09 0.038% * 0.3545% (0.95 0.02 0.02) = 0.000% QB LYS+ 106 - HN ILE 56 13.04 +/- 0.59 0.005% * 0.1680% (0.45 0.02 0.02) = 0.000% HB3 GLN 30 - HZ2 TRP 87 9.22 +/- 0.47 0.038% * 0.0162% (0.04 0.02 0.02) = 0.000% QB LYS+ 106 - HZ2 TRP 87 9.49 +/- 0.74 0.058% * 0.0073% (0.02 0.02 0.02) = 0.000% HB3 GLN 90 - HN ILE 56 16.62 +/- 0.51 0.001% * 0.1278% (0.34 0.02 0.02) = 0.000% HB ILE 103 - HZ2 TRP 87 9.04 +/- 0.91 0.067% * 0.0025% (0.01 0.02 0.23) = 0.000% HB3 ASP- 105 - HN ILE 56 16.29 +/- 0.43 0.001% * 0.0742% (0.20 0.02 0.02) = 0.000% QB LYS+ 81 - HN ILE 56 18.93 +/- 0.32 0.001% * 0.1541% (0.41 0.02 0.02) = 0.000% QB LYS+ 81 - HZ2 TRP 87 11.56 +/- 0.15 0.012% * 0.0067% (0.02 0.02 0.02) = 0.000% HB3 GLN 30 - HN ILE 56 22.33 +/- 0.41 0.000% * 0.3739% (1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HZ2 TRP 87 12.15 +/- 0.49 0.008% * 0.0045% (0.01 0.02 0.02) = 0.000% HB3 GLN 90 - HZ2 TRP 87 12.81 +/- 0.85 0.006% * 0.0055% (0.01 0.02 0.02) = 0.000% HB3 LYS+ 38 - HZ2 TRP 87 16.09 +/- 0.44 0.002% * 0.0157% (0.04 0.02 0.02) = 0.000% HB2 MET 92 - HZ2 TRP 87 16.98 +/- 0.82 0.002% * 0.0154% (0.04 0.02 0.02) = 0.000% HB ILE 103 - HN ILE 56 21.31 +/- 0.63 0.000% * 0.0578% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ILE 56 28.90 +/- 0.51 0.000% * 0.3616% (0.97 0.02 0.02) = 0.000% QB LYS+ 33 - HN ILE 56 23.75 +/- 0.36 0.000% * 0.1042% (0.28 0.02 0.02) = 0.000% HB3 ASP- 105 - HZ2 TRP 87 14.20 +/- 0.73 0.004% * 0.0032% (0.01 0.02 0.02) = 0.000% HG3 PRO 68 - HN ILE 56 21.76 +/- 0.70 0.000% * 0.0507% (0.14 0.02 0.02) = 0.000% HB ILE 56 - HZ2 TRP 87 18.67 +/- 0.69 0.001% * 0.0141% (0.04 0.02 0.02) = 0.000% HB3 PRO 58 - HZ2 TRP 87 22.34 +/- 0.63 0.000% * 0.0130% (0.03 0.02 0.02) = 0.000% HG3 MET 11 - HN ILE 56 34.11 +/- 1.51 0.000% * 0.0578% (0.15 0.02 0.02) = 0.000% HG3 PRO 68 - HZ2 TRP 87 22.12 +/- 1.49 0.000% * 0.0022% (0.01 0.02 0.02) = 0.000% HG2 ARG+ 54 - HZ2 TRP 87 23.67 +/- 0.65 0.000% * 0.0028% (0.01 0.02 0.02) = 0.000% HG3 MET 11 - HZ2 TRP 87 28.85 +/- 3.30 0.000% * 0.0025% (0.01 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 1 structures by 0.03 A, kept. Peak 937 (1.71, 7.59, 115.08 ppm): 18 chemical-shift based assignments, quality = 0.867, support = 5.17, residual support = 113.5: QG1 ILE 56 - HN ILE 56 3.97 +/- 0.44 95.340% * 98.0276% (0.87 5.17 113.48) = 99.997% kept HB3 MET 92 - HN ILE 56 9.27 +/- 0.53 0.663% * 0.1958% (0.45 0.02 0.02) = 0.001% HD2 LYS+ 111 - HN ILE 56 10.99 +/- 0.71 0.266% * 0.1490% (0.34 0.02 2.29) = 0.000% HB2 LEU 73 - HZ2 TRP 87 8.22 +/- 0.63 1.486% * 0.0115% (0.03 0.02 0.02) = 0.000% QD LYS+ 106 - HZ2 TRP 87 9.22 +/- 1.58 1.086% * 0.0152% (0.03 0.02 0.02) = 0.000% QD LYS+ 106 - HN ILE 56 15.11 +/- 0.78 0.037% * 0.3498% (0.80 0.02 0.02) = 0.000% HB ILE 89 - HZ2 TRP 87 8.83 +/- 0.23 0.857% * 0.0065% (0.01 0.02 15.41) = 0.000% HB ILE 89 - HN ILE 56 15.19 +/- 0.42 0.034% * 0.1490% (0.34 0.02 0.02) = 0.000% HB2 LEU 73 - HN ILE 56 17.24 +/- 0.38 0.016% * 0.2649% (0.61 0.02 0.02) = 0.000% QD LYS+ 99 - HN ILE 56 20.51 +/- 0.64 0.006% * 0.3649% (0.84 0.02 0.02) = 0.000% HB3 LYS+ 99 - HZ2 TRP 87 13.25 +/- 0.68 0.079% * 0.0145% (0.03 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN ILE 56 22.60 +/- 0.77 0.003% * 0.3338% (0.76 0.02 0.02) = 0.000% QD LYS+ 99 - HZ2 TRP 87 13.86 +/- 0.60 0.059% * 0.0158% (0.04 0.02 0.02) = 0.000% HB2 LEU 123 - HN ILE 56 18.16 +/- 0.63 0.012% * 0.0674% (0.15 0.02 0.02) = 0.000% QG1 ILE 56 - HZ2 TRP 87 15.43 +/- 0.52 0.031% * 0.0164% (0.04 0.02 0.02) = 0.000% HB3 MET 92 - HZ2 TRP 87 16.54 +/- 0.42 0.020% * 0.0085% (0.02 0.02 0.02) = 0.000% HD2 LYS+ 111 - HZ2 TRP 87 22.52 +/- 0.74 0.003% * 0.0065% (0.01 0.02 0.02) = 0.000% HB2 LEU 123 - HZ2 TRP 87 23.20 +/- 1.00 0.003% * 0.0029% (0.01 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.21 A, kept. Peak 938 (1.45, 7.59, 115.08 ppm): 28 chemical-shift based assignments, quality = 0.209, support = 0.921, residual support = 6.2: QB ALA 110 - HN ILE 56 3.72 +/- 0.65 92.118% * 43.3214% (0.20 0.93 6.31) = 98.275% kept HB3 LEU 115 - HN ILE 56 7.09 +/- 0.50 2.648% * 24.3342% (0.92 0.11 0.02) = 1.587% kept HG LEU 115 - HN ILE 56 7.72 +/- 0.42 1.586% * 1.7575% (0.38 0.02 0.02) = 0.069% QB ALA 61 - HN ILE 56 8.18 +/- 0.23 1.188% * 1.7575% (0.38 0.02 0.02) = 0.051% QG LYS+ 66 - HN ILE 56 13.21 +/- 1.03 0.075% * 3.4003% (0.73 0.02 0.02) = 0.006% HG LEU 73 - HZ2 TRP 87 9.21 +/- 0.76 0.709% * 0.1823% (0.04 0.02 0.02) = 0.003% QB ALA 120 - HN ILE 56 13.68 +/- 0.31 0.052% * 1.7575% (0.38 0.02 0.02) = 0.002% HG LEU 80 - HZ2 TRP 87 8.29 +/- 0.83 1.216% * 0.0452% (0.01 0.02 0.02) = 0.001% HG LEU 67 - HN ILE 56 17.97 +/- 1.23 0.011% * 3.9113% (0.84 0.02 0.02) = 0.001% HG LEU 73 - HN ILE 56 18.70 +/- 0.35 0.008% * 4.1996% (0.90 0.02 0.02) = 0.001% HG LEU 40 - HN ILE 56 19.53 +/- 0.66 0.006% * 4.3227% (0.92 0.02 0.02) = 0.001% HB3 LEU 67 - HN ILE 56 18.28 +/- 0.89 0.009% * 2.4637% (0.53 0.02 0.02) = 0.001% HG2 LYS+ 102 - HZ2 TRP 87 12.36 +/- 1.02 0.092% * 0.1961% (0.04 0.02 0.02) = 0.000% HG LEU 40 - HZ2 TRP 87 12.95 +/- 1.37 0.096% * 0.1876% (0.04 0.02 0.02) = 0.000% HG LEU 80 - HN ILE 56 20.19 +/- 1.17 0.005% * 1.0425% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ILE 56 26.43 +/- 1.22 0.001% * 4.5191% (0.97 0.02 0.02) = 0.000% HB3 LEU 40 - HN ILE 56 21.12 +/- 0.67 0.004% * 0.9267% (0.20 0.02 0.02) = 0.000% HG12 ILE 19 - HN ILE 56 20.41 +/- 0.82 0.005% * 0.7225% (0.15 0.02 0.02) = 0.000% HB3 LEU 40 - HZ2 TRP 87 14.01 +/- 0.89 0.054% * 0.0402% (0.01 0.02 0.02) = 0.000% HG LEU 67 - HZ2 TRP 87 18.10 +/- 0.90 0.011% * 0.1697% (0.04 0.02 0.02) = 0.000% HB3 LEU 115 - HZ2 TRP 87 18.39 +/- 1.26 0.009% * 0.1876% (0.04 0.02 0.02) = 0.000% QB ALA 61 - HZ2 TRP 87 16.37 +/- 0.54 0.019% * 0.0763% (0.02 0.02 0.02) = 0.000% HB3 LEU 67 - HZ2 TRP 87 17.40 +/- 1.17 0.013% * 0.1069% (0.02 0.02 0.02) = 0.000% QG LYS+ 66 - HZ2 TRP 87 19.42 +/- 0.74 0.007% * 0.1476% (0.03 0.02 0.02) = 0.000% HG12 ILE 19 - HZ2 TRP 87 15.38 +/- 0.92 0.030% * 0.0314% (0.01 0.02 0.02) = 0.000% QB ALA 110 - HZ2 TRP 87 16.29 +/- 0.45 0.019% * 0.0402% (0.01 0.02 0.02) = 0.000% QB ALA 120 - HZ2 TRP 87 19.46 +/- 0.65 0.006% * 0.0763% (0.02 0.02 0.02) = 0.000% HG LEU 115 - HZ2 TRP 87 20.52 +/- 1.17 0.005% * 0.0763% (0.02 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.07 A, kept. Peak 939 (1.27, 7.59, 115.08 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 6.39, residual support = 113.5: QG2 ILE 56 - HN ILE 56 2.99 +/- 0.14 99.619% * 98.3932% (1.00 6.39 113.48) = 100.000% kept QB ALA 91 - HN ILE 56 11.68 +/- 0.73 0.034% * 0.2235% (0.73 0.02 0.02) = 0.000% QB ALA 34 - HZ2 TRP 87 8.51 +/- 0.39 0.204% * 0.0126% (0.04 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN ILE 56 12.68 +/- 0.63 0.019% * 0.0609% (0.20 0.02 0.02) = 0.000% QB ALA 34 - HN ILE 56 19.45 +/- 0.39 0.001% * 0.2911% (0.95 0.02 0.02) = 0.000% QG2 THR 39 - HN ILE 56 19.98 +/- 0.42 0.001% * 0.2235% (0.73 0.02 0.02) = 0.000% QG2 THR 23 - HN ILE 56 20.47 +/- 0.49 0.001% * 0.1991% (0.65 0.02 0.02) = 0.000% QG2 THR 23 - HZ2 TRP 87 12.28 +/- 0.53 0.022% * 0.0086% (0.03 0.02 0.02) = 0.000% QG2 THR 39 - HZ2 TRP 87 13.16 +/- 0.73 0.015% * 0.0097% (0.03 0.02 0.02) = 0.000% QG2 ILE 56 - HZ2 TRP 87 13.98 +/- 0.96 0.011% * 0.0134% (0.04 0.02 0.02) = 0.000% QB ALA 91 - HZ2 TRP 87 13.34 +/- 0.57 0.013% * 0.0097% (0.03 0.02 0.02) = 0.000% HG13 ILE 19 - HN ILE 56 20.39 +/- 0.34 0.001% * 0.1155% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 74 - HZ2 TRP 87 12.25 +/- 0.50 0.023% * 0.0026% (0.01 0.02 0.02) = 0.000% HG3 LYS+ 38 - HZ2 TRP 87 16.50 +/- 0.78 0.004% * 0.0126% (0.04 0.02 0.02) = 0.000% HG LEU 71 - HZ2 TRP 87 13.45 +/- 1.05 0.014% * 0.0023% (0.01 0.02 0.02) = 0.000% HG LEU 71 - HN ILE 56 22.48 +/- 0.97 0.001% * 0.0539% (0.18 0.02 0.02) = 0.000% HG13 ILE 19 - HZ2 TRP 87 15.18 +/- 0.75 0.006% * 0.0050% (0.02 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN ILE 56 23.51 +/- 0.90 0.000% * 0.0685% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 99 - HZ2 TRP 87 14.32 +/- 0.69 0.009% * 0.0030% (0.01 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ILE 56 30.51 +/- 0.53 0.000% * 0.2911% (0.95 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.05 A, kept. Peak 941 (3.34, 7.87, 121.30 ppm): 12 chemical-shift based assignments, quality = 0.92, support = 5.36, residual support = 63.4: HB3 CYS 53 - HN ARG+ 54 3.80 +/- 0.23 53.624% * 34.3196% (0.94 5.07 30.57) = 61.457% kept HD2 ARG+ 54 - HN ARG+ 54 4.65 +/- 0.39 17.717% * 46.2620% (0.95 6.78 162.06) = 27.371% kept QB PHE 55 - HN ARG+ 54 4.60 +/- 0.29 17.606% * 18.9757% (0.76 3.47 2.32) = 11.157% kept HD3 PRO 93 - HN ARG+ 54 6.47 +/- 0.51 2.464% * 0.1225% (0.85 0.02 0.02) = 0.010% HB2 PHE 59 - HN ASP- 62 5.25 +/- 0.23 7.937% * 0.0134% (0.09 0.02 6.65) = 0.004% HB2 PHE 59 - HN ARG+ 54 9.32 +/- 0.62 0.266% * 0.0718% (0.50 0.02 0.02) = 0.001% QB PHE 55 - HN ASP- 62 10.22 +/- 0.36 0.144% * 0.0205% (0.14 0.02 0.02) = 0.000% HD3 PRO 68 - HN ASP- 62 10.52 +/- 0.60 0.124% * 0.0222% (0.15 0.02 0.02) = 0.000% HB3 CYS 53 - HN ASP- 62 11.41 +/- 0.75 0.079% * 0.0253% (0.18 0.02 0.02) = 0.000% HD2 ARG+ 54 - HN ASP- 62 14.20 +/- 0.81 0.021% * 0.0256% (0.18 0.02 0.02) = 0.000% HD3 PRO 93 - HN ASP- 62 14.64 +/- 0.43 0.016% * 0.0229% (0.16 0.02 0.02) = 0.000% HD3 PRO 68 - HN ARG+ 54 22.53 +/- 0.78 0.001% * 0.1185% (0.82 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.01 A, kept. Peak 944 (2.03, 7.87, 121.30 ppm): 28 chemical-shift based assignments, quality = 0.263, support = 6.45, residual support = 162.1: O HB2 ARG+ 54 - HN ARG+ 54 3.14 +/- 0.57 99.083% * 91.1442% (0.26 6.45 162.06) = 99.998% kept HB ILE 119 - HN ASP- 62 8.33 +/- 0.59 0.452% * 0.1077% (0.10 0.02 0.02) = 0.001% HB2 LYS+ 111 - HN ARG+ 54 12.93 +/- 0.24 0.028% * 0.8144% (0.76 0.02 0.02) = 0.000% HB2 GLN 17 - HN ASP- 62 10.00 +/- 0.41 0.140% * 0.1382% (0.13 0.02 0.02) = 0.000% HB3 PRO 68 - HN ASP- 62 12.36 +/- 1.15 0.044% * 0.1886% (0.18 0.02 0.02) = 0.000% HB VAL 108 - HN ARG+ 54 13.74 +/- 0.71 0.020% * 0.3469% (0.32 0.02 0.02) = 0.000% QB GLU- 114 - HN ARG+ 54 13.11 +/- 0.63 0.029% * 0.2264% (0.21 0.02 0.02) = 0.000% HB ILE 119 - HN ARG+ 54 15.67 +/- 0.65 0.010% * 0.5758% (0.54 0.02 0.02) = 0.000% QB GLU- 15 - HN ASP- 62 13.78 +/- 0.54 0.020% * 0.1382% (0.13 0.02 0.02) = 0.000% HB2 GLN 17 - HN ARG+ 54 18.63 +/- 0.56 0.003% * 0.7385% (0.69 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN ASP- 62 14.77 +/- 0.43 0.013% * 0.1524% (0.14 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN ASP- 62 12.80 +/- 0.73 0.035% * 0.0529% (0.05 0.02 0.02) = 0.000% QB GLU- 114 - HN ASP- 62 12.62 +/- 0.82 0.038% * 0.0424% (0.04 0.02 0.02) = 0.000% HG2 PRO 68 - HN ASP- 62 12.48 +/- 1.17 0.038% * 0.0258% (0.02 0.02 0.02) = 0.000% HB ILE 19 - HN ASP- 62 13.53 +/- 0.26 0.022% * 0.0333% (0.03 0.02 0.02) = 0.000% HB3 PRO 68 - HN ARG+ 54 24.26 +/- 1.52 0.001% * 1.0080% (0.94 0.02 0.02) = 0.000% QB GLU- 15 - HN ARG+ 54 23.13 +/- 0.66 0.001% * 0.7385% (0.69 0.02 0.02) = 0.000% HB VAL 108 - HN ASP- 62 15.56 +/- 0.72 0.010% * 0.0649% (0.06 0.02 0.02) = 0.000% HB2 GLN 30 - HN ASP- 62 17.36 +/- 0.45 0.005% * 0.1077% (0.10 0.02 0.02) = 0.000% HG3 GLN 30 - HN ARG+ 54 24.79 +/- 0.79 0.001% * 0.8822% (0.82 0.02 0.02) = 0.000% HG3 GLN 30 - HN ASP- 62 18.94 +/- 0.82 0.003% * 0.1651% (0.15 0.02 0.02) = 0.000% HB2 GLN 30 - HN ARG+ 54 23.72 +/- 0.49 0.001% * 0.5758% (0.54 0.02 0.02) = 0.000% HB ILE 19 - HN ARG+ 54 20.47 +/- 0.49 0.002% * 0.1781% (0.17 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ARG+ 54 28.30 +/- 0.39 0.000% * 0.5351% (0.50 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ASP- 62 22.44 +/- 0.51 0.001% * 0.1231% (0.11 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ARG+ 54 30.78 +/- 0.43 0.000% * 0.6579% (0.61 0.02 0.02) = 0.000% HG2 PRO 68 - HN ARG+ 54 24.40 +/- 1.26 0.001% * 0.1376% (0.13 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ASP- 62 25.75 +/- 0.52 0.000% * 0.1001% (0.09 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.23 A, kept. Peak 945 (1.86, 7.87, 121.30 ppm): 26 chemical-shift based assignments, quality = 0.938, support = 6.68, residual support = 162.0: HG2 ARG+ 54 - HN ARG+ 54 2.85 +/- 0.35 94.582% * 97.0358% (0.94 6.68 162.06) = 99.993% kept HB ILE 56 - HN ARG+ 54 5.54 +/- 0.79 2.517% * 0.1427% (0.46 0.02 0.02) = 0.004% HB3 PRO 52 - HN ARG+ 54 5.33 +/- 0.05 2.708% * 0.0905% (0.29 0.02 0.02) = 0.003% HB ILE 56 - HN ASP- 62 9.50 +/- 0.55 0.083% * 0.0267% (0.09 0.02 0.02) = 0.000% QB LYS+ 106 - HN ARG+ 54 15.33 +/- 0.33 0.005% * 0.2629% (0.85 0.02 0.02) = 0.000% HB3 GLN 90 - HN ARG+ 54 16.00 +/- 0.57 0.004% * 0.2829% (0.91 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ASP- 62 13.09 +/- 0.65 0.014% * 0.0544% (0.18 0.02 0.02) = 0.000% HG3 PRO 68 - HN ASP- 62 12.84 +/- 0.65 0.014% * 0.0529% (0.17 0.02 0.02) = 0.000% HG LEU 123 - HN ASP- 62 10.81 +/- 0.65 0.041% * 0.0169% (0.05 0.02 0.02) = 0.000% QB LYS+ 81 - HN ARG+ 54 18.08 +/- 0.39 0.002% * 0.2706% (0.87 0.02 0.02) = 0.000% QB LYS+ 106 - HN ASP- 62 13.81 +/- 0.54 0.009% * 0.0492% (0.16 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ASP- 62 14.01 +/- 0.71 0.008% * 0.0547% (0.18 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ARG+ 54 19.75 +/- 0.39 0.001% * 0.2925% (0.94 0.02 0.02) = 0.000% HB ILE 103 - HN ARG+ 54 23.91 +/- 0.49 0.000% * 0.2873% (0.93 0.02 0.02) = 0.000% QB LYS+ 33 - HN ASP- 62 18.33 +/- 0.39 0.002% * 0.0544% (0.18 0.02 0.02) = 0.000% HG3 PRO 68 - HN ARG+ 54 24.79 +/- 0.88 0.000% * 0.2829% (0.91 0.02 0.02) = 0.000% HB3 PRO 52 - HN ASP- 62 15.54 +/- 0.62 0.004% * 0.0169% (0.05 0.02 0.02) = 0.000% HG LEU 123 - HN ARG+ 54 20.49 +/- 0.64 0.001% * 0.0905% (0.29 0.02 0.02) = 0.000% QB LYS+ 33 - HN ARG+ 54 25.34 +/- 0.43 0.000% * 0.2905% (0.94 0.02 0.02) = 0.000% HB ILE 103 - HN ASP- 62 19.80 +/- 0.49 0.001% * 0.0538% (0.17 0.02 0.02) = 0.000% HB3 GLN 90 - HN ASP- 62 21.19 +/- 0.46 0.001% * 0.0529% (0.17 0.02 0.02) = 0.000% QB LYS+ 81 - HN ASP- 62 21.55 +/- 0.35 0.001% * 0.0506% (0.16 0.02 0.02) = 0.000% HB3 GLN 30 - HN ARG+ 54 23.62 +/- 0.42 0.000% * 0.0580% (0.19 0.02 0.02) = 0.000% HB3 GLN 30 - HN ASP- 62 18.01 +/- 0.52 0.002% * 0.0109% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ASP- 62 22.70 +/- 0.58 0.000% * 0.0187% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ARG+ 54 31.76 +/- 0.54 0.000% * 0.1000% (0.32 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.02 A, kept. Peak 946 (1.42, 7.87, 121.30 ppm): 24 chemical-shift based assignments, quality = 0.175, support = 2.75, residual support = 8.12: QB ALA 61 - HN ASP- 62 2.88 +/- 0.16 94.027% * 56.2302% (0.16 2.79 8.25) = 98.448% kept QB ALA 110 - HN ARG+ 54 5.09 +/- 0.31 3.387% * 24.3652% (0.95 0.21 0.02) = 1.537% kept QG LYS+ 66 - HN ASP- 62 5.82 +/- 1.00 2.345% * 0.2650% (0.11 0.02 0.02) = 0.012% QB ALA 61 - HN ARG+ 54 9.77 +/- 0.36 0.065% * 2.1555% (0.87 0.02 0.02) = 0.003% HB3 LEU 67 - HN ASP- 62 9.95 +/- 0.79 0.066% * 0.3499% (0.14 0.02 0.02) = 0.000% QB ALA 110 - HN ASP- 62 10.72 +/- 0.37 0.038% * 0.4369% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ASP- 62 11.52 +/- 0.76 0.027% * 0.2127% (0.09 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ARG+ 54 15.13 +/- 0.35 0.005% * 1.1366% (0.46 0.02 0.02) = 0.000% QG LYS+ 66 - HN ARG+ 54 16.19 +/- 1.15 0.003% * 1.4163% (0.57 0.02 0.02) = 0.000% HG12 ILE 19 - HN ASP- 62 14.26 +/- 0.76 0.007% * 0.4330% (0.18 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ASP- 62 13.77 +/- 1.40 0.010% * 0.2299% (0.09 0.02 0.02) = 0.000% HG LEU 80 - HN ARG+ 54 20.27 +/- 1.04 0.001% * 2.3299% (0.94 0.02 0.02) = 0.000% HB2 LEU 80 - HN ARG+ 54 19.61 +/- 1.13 0.001% * 1.6040% (0.65 0.02 0.02) = 0.000% HG LEU 73 - HN ASP- 62 13.81 +/- 0.56 0.009% * 0.1796% (0.07 0.02 0.02) = 0.000% HG12 ILE 19 - HN ARG+ 54 21.63 +/- 0.83 0.001% * 2.3144% (0.94 0.02 0.02) = 0.000% HB3 LEU 67 - HN ARG+ 54 21.35 +/- 0.89 0.001% * 1.8698% (0.76 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ARG+ 54 20.46 +/- 0.78 0.001% * 1.2285% (0.50 0.02 0.02) = 0.000% HG LEU 73 - HN ARG+ 54 20.41 +/- 0.36 0.001% * 0.9600% (0.39 0.02 0.02) = 0.000% QB LEU 98 - HN ASP- 62 15.28 +/- 0.32 0.004% * 0.1089% (0.04 0.02 0.02) = 0.000% HG LEU 80 - HN ASP- 62 19.89 +/- 1.18 0.001% * 0.4359% (0.18 0.02 0.02) = 0.000% QB LEU 98 - HN ARG+ 54 20.80 +/- 0.37 0.001% * 0.5822% (0.24 0.02 0.02) = 0.000% HB2 LEU 80 - HN ASP- 62 20.02 +/- 1.21 0.001% * 0.3001% (0.12 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ARG+ 54 29.23 +/- 1.12 0.000% * 0.7207% (0.29 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ASP- 62 23.00 +/- 1.21 0.000% * 0.1349% (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 = 0.384, support = 3.58, residual support = 14.2: HD2 PRO 52 - HN GLY 51 2.34 +/- 0.20 72.358% * 45.6141% (0.34 3.84 16.08) = 70.618% kept O HA2 GLY 51 - HN GLY 51 2.78 +/- 0.06 27.501% * 49.9325% (0.49 2.95 9.62) = 29.381% kept QB SER 48 - HN GLY 51 6.67 +/- 0.33 0.136% * 0.5319% (0.76 0.02 0.02) = 0.002% HB THR 94 - HN GLY 51 12.30 +/- 0.35 0.003% * 0.4502% (0.65 0.02 0.02) = 0.000% QB SER 85 - HN GLY 51 17.40 +/- 0.68 0.000% * 0.6717% (0.97 0.02 0.02) = 0.000% HA LYS+ 65 - HN GLY 51 22.16 +/- 0.48 0.000% * 0.6425% (0.92 0.02 0.02) = 0.000% HA ALA 88 - HN GLY 51 17.58 +/- 0.59 0.000% * 0.1219% (0.18 0.02 0.02) = 0.000% QB SER 117 - HN GLY 51 19.43 +/- 0.55 0.000% * 0.1735% (0.25 0.02 0.02) = 0.000% HA ALA 120 - HN GLY 51 24.48 +/- 0.47 0.000% * 0.6584% (0.95 0.02 0.02) = 0.000% HA2 GLY 16 - HN GLY 51 26.16 +/- 0.54 0.000% * 0.6717% (0.97 0.02 0.02) = 0.000% HA LYS+ 121 - HN GLY 51 25.99 +/- 0.43 0.000% * 0.3940% (0.57 0.02 0.02) = 0.000% HA GLN 32 - HN GLY 51 30.69 +/- 0.31 0.000% * 0.1377% (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 = 1.23, residual support = 7.16: O QB CYS 50 - HN CYS 50 2.91 +/- 0.14 99.807% * 95.4149% (0.69 1.23 7.16) = 99.996% kept HB3 ASP- 78 - HN CYS 50 9.30 +/- 1.02 0.118% * 1.8919% (0.84 0.02 0.02) = 0.002% QE LYS+ 74 - HN CYS 50 10.01 +/- 0.83 0.074% * 1.6447% (0.73 0.02 0.02) = 0.001% HB3 HIS 122 - HN CYS 50 23.16 +/- 0.47 0.000% * 0.3495% (0.15 0.02 0.02) = 0.000% HB3 ASN 69 - HN CYS 50 29.47 +/- 0.45 0.000% * 0.6991% (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 = 2.5, residual support = 11.3: QB ALA 47 - HN CYS 50 1.99 +/- 0.06 99.998% * 98.1312% (0.57 2.50 11.34) = 100.000% kept QB ALA 64 - HN CYS 50 15.43 +/- 0.43 0.000% * 1.0055% (0.73 0.02 0.02) = 0.000% QG1 VAL 42 - HN CYS 50 14.60 +/- 0.41 0.001% * 0.6208% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN CYS 50 15.31 +/- 1.02 0.001% * 0.2425% (0.18 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 950 (3.96, 6.63, 116.57 ppm): 12 chemical-shift based assignments, quality = 0.412, support = 3.88, residual support = 14.5: QB SER 48 - HN TRP 49 3.05 +/- 0.38 69.326% * 64.3710% (0.45 3.89 14.47) = 84.050% kept O HA SER 48 - HN TRP 49 3.61 +/- 0.01 27.062% * 31.2367% (0.22 3.81 14.47) = 15.921% kept HD2 PRO 52 - HN TRP 49 5.39 +/- 0.44 2.880% * 0.4770% (0.65 0.02 3.48) = 0.026% HA2 GLY 51 - HN TRP 49 6.63 +/- 0.19 0.703% * 0.1642% (0.22 0.02 0.02) = 0.002% HB THR 94 - HN TRP 49 12.12 +/- 0.41 0.019% * 0.2515% (0.34 0.02 0.02) = 0.000% QB SER 85 - HN TRP 49 15.24 +/- 0.65 0.005% * 0.7117% (0.97 0.02 0.02) = 0.000% HA ALA 88 - HN TRP 49 16.09 +/- 0.65 0.003% * 0.3032% (0.41 0.02 0.02) = 0.000% HA LYS+ 65 - HN TRP 49 23.43 +/- 0.37 0.000% * 0.7309% (0.99 0.02 0.02) = 0.000% HA2 GLY 16 - HN TRP 49 26.71 +/- 0.46 0.000% * 0.7117% (0.97 0.02 0.02) = 0.000% HA ALA 120 - HN TRP 49 26.89 +/- 0.48 0.000% * 0.5065% (0.69 0.02 0.02) = 0.000% HA GLN 32 - HN TRP 49 29.32 +/- 0.31 0.000% * 0.3306% (0.45 0.02 0.02) = 0.000% HA LYS+ 121 - HN TRP 49 28.03 +/- 0.45 0.000% * 0.2050% (0.28 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 952 (3.15, 6.63, 116.57 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 4.02, residual support = 73.5: O HB3 TRP 49 - HN TRP 49 3.51 +/- 0.19 99.991% * 99.4833% (0.80 4.02 73.50) = 100.000% kept HB3 PHE 59 - HN TRP 49 16.71 +/- 0.55 0.009% * 0.5167% (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 = 0.413, support = 2.61, residual support = 9.75: O QB SER 48 - HN SER 48 2.31 +/- 0.16 72.746% * 62.5678% (0.45 2.61 9.75) = 84.406% kept O HA SER 48 - HN SER 48 2.73 +/- 0.03 27.061% * 31.0702% (0.22 2.61 9.75) = 15.592% kept HD2 PRO 52 - HN SER 48 6.92 +/- 0.62 0.158% * 0.6910% (0.65 0.02 0.02) = 0.002% HA2 GLY 51 - HN SER 48 8.95 +/- 0.26 0.023% * 0.2378% (0.22 0.02 0.02) = 0.000% HB THR 94 - HN SER 48 10.71 +/- 0.61 0.008% * 0.3643% (0.34 0.02 0.02) = 0.000% QB SER 85 - HN SER 48 13.28 +/- 0.61 0.002% * 1.0308% (0.97 0.02 0.02) = 0.000% HA ALA 88 - HN SER 48 14.31 +/- 0.77 0.001% * 0.4391% (0.41 0.02 0.02) = 0.000% HA LYS+ 65 - HN SER 48 22.74 +/- 0.38 0.000% * 1.0586% (0.99 0.02 0.02) = 0.000% HA2 GLY 16 - HN SER 48 25.64 +/- 0.53 0.000% * 1.0308% (0.97 0.02 0.02) = 0.000% HA ALA 120 - HN SER 48 26.64 +/- 0.62 0.000% * 0.7337% (0.69 0.02 0.02) = 0.000% HA GLN 32 - HN SER 48 26.92 +/- 0.34 0.000% * 0.4789% (0.45 0.02 0.02) = 0.000% HA LYS+ 121 - HN SER 48 27.48 +/- 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 = 6.26: QB ALA 47 - HN SER 48 2.73 +/- 0.03 99.993% * 99.1201% (0.90 4.08 6.26) = 100.000% kept QG1 VAL 42 - HN SER 48 14.95 +/- 0.44 0.004% * 0.4337% (0.80 0.02 0.02) = 0.000% QB ALA 64 - HN SER 48 16.11 +/- 0.38 0.002% * 0.2033% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN SER 48 18.32 +/- 1.24 0.001% * 0.2429% (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 = 0.832, support = 0.02, residual support = 0.02: HB2 PHE 60 - HN ALA 47 8.98 +/- 0.34 94.599% * 52.2208% (0.84 0.02 0.02) = 95.035% kept HB2 TRP 87 - HN ALA 47 14.54 +/- 0.42 5.401% * 47.7792% (0.76 0.02 0.02) = 4.965% kept Distance limit 4.08 A violated in 20 structures by 4.82 A, eliminated. Peak unassigned. Peak 958 (2.79, 7.01, 120.97 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 2.77, residual support = 11.3: QB CYS 50 - HN ALA 47 3.19 +/- 0.30 98.327% * 98.2840% (0.97 2.77 11.34) = 99.989% kept QE LYS+ 74 - HN ALA 47 7.12 +/- 0.85 1.205% * 0.7199% (0.98 0.02 0.02) = 0.009% HB3 ASP- 78 - HN ALA 47 8.51 +/- 1.02 0.458% * 0.3575% (0.49 0.02 0.02) = 0.002% HB2 PHE 72 - HN ALA 47 15.13 +/- 0.86 0.010% * 0.1635% (0.22 0.02 0.02) = 0.000% HB3 ASN 69 - HN ALA 47 26.22 +/- 0.40 0.000% * 0.4751% (0.65 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 959 (0.74, 7.01, 120.97 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 3.2, residual support = 12.7: QG2 THR 46 - HN ALA 47 3.48 +/- 0.21 99.822% * 97.5697% (0.97 3.20 12.68) = 99.999% kept QG2 VAL 18 - HN ALA 47 11.01 +/- 0.46 0.106% * 0.5659% (0.90 0.02 0.02) = 0.001% QG1 VAL 43 - HN ALA 47 12.56 +/- 0.10 0.048% * 0.4334% (0.69 0.02 0.02) = 0.000% QD1 ILE 19 - HN ALA 47 15.31 +/- 0.40 0.015% * 0.5969% (0.95 0.02 0.02) = 0.000% QG1 VAL 41 - HN ALA 47 17.35 +/- 0.23 0.007% * 0.3071% (0.49 0.02 0.02) = 0.000% QD2 LEU 104 - HN ALA 47 19.89 +/- 0.60 0.003% * 0.5270% (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 = 9.64: O QB ALA 47 - HN ALA 47 2.43 +/- 0.15 99.985% * 98.0236% (0.57 2.36 9.64) = 100.000% kept QG1 VAL 42 - HN ALA 47 11.84 +/- 0.41 0.008% * 0.6565% (0.45 0.02 0.02) = 0.000% QB ALA 64 - HN ALA 47 12.84 +/- 0.43 0.005% * 1.0634% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN ALA 47 14.59 +/- 1.11 0.002% * 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 3.14 +/- 0.16 99.878% * 96.2187% (0.25 3.25 34.52) = 99.999% kept HB2 HIS 22 - HN THR 46 10.04 +/- 1.00 0.113% * 0.8102% (0.34 0.02 0.02) = 0.001% HA LYS+ 112 - HN THR 46 15.86 +/- 0.43 0.006% * 1.8151% (0.76 0.02 0.02) = 0.000% HB2 HIS 122 - HN THR 46 19.04 +/- 0.66 0.002% * 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 = 10.4: QG2 THR 77 - HN THR 46 3.21 +/- 0.22 97.271% * 95.6482% (0.61 3.60 10.42) = 99.993% kept HB3 ASP- 44 - HN THR 46 6.12 +/- 0.44 2.349% * 0.1952% (0.22 0.02 0.02) = 0.005% HB3 LEU 80 - HN THR 46 8.78 +/- 0.97 0.279% * 0.3605% (0.41 0.02 0.02) = 0.001% QB ALA 88 - HN THR 46 11.30 +/- 0.37 0.056% * 0.8294% (0.95 0.02 0.02) = 0.000% HB2 LEU 63 - HN THR 46 12.35 +/- 0.44 0.032% * 0.2706% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN THR 46 16.25 +/- 0.47 0.006% * 0.5672% (0.65 0.02 0.02) = 0.000% HB2 LEU 31 - HN THR 46 16.86 +/- 0.37 0.005% * 0.4964% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN THR 46 22.01 +/- 0.51 0.001% * 0.7863% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN THR 46 25.41 +/- 0.47 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 = 0.952, support = 0.02, residual support = 0.02: QG2 VAL 108 - HN THR 46 9.95 +/- 1.04 75.850% * 32.0586% (0.99 0.02 0.02) = 81.080% kept QD1 ILE 119 - HN THR 46 12.84 +/- 0.46 17.667% * 25.8997% (0.80 0.02 0.02) = 15.257% kept HB2 LEU 104 - HN THR 46 18.38 +/- 0.18 2.045% * 32.0586% (0.99 0.02 0.02) = 2.186% kept HG3 LYS+ 112 - HN THR 46 16.53 +/- 1.14 4.438% * 9.9831% (0.31 0.02 0.02) = 1.477% kept Distance limit 4.50 A violated in 20 structures by 4.96 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 2.14 +/- 0.18 99.946% * 97.4006% (0.97 3.39 34.52) = 100.000% kept QG2 VAL 18 - HN THR 46 9.13 +/- 0.48 0.018% * 0.5947% (1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HN THR 46 9.25 +/- 0.11 0.017% * 0.5638% (0.95 0.02 0.02) = 0.000% QD1 ILE 19 - HN THR 46 12.36 +/- 0.35 0.003% * 0.4094% (0.69 0.02 0.02) = 0.000% QD2 LEU 73 - HN THR 46 9.98 +/- 0.79 0.012% * 0.0920% (0.15 0.02 0.02) = 0.000% QG1 VAL 41 - HN THR 46 14.04 +/- 0.27 0.001% * 0.4773% (0.80 0.02 0.02) = 0.000% HG LEU 31 - HN THR 46 14.75 +/- 0.46 0.001% * 0.1486% (0.25 0.02 0.02) = 0.000% QD2 LEU 104 - HN THR 46 17.40 +/- 0.58 0.000% * 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 = 1.97: QG1 VAL 75 - HN THR 46 4.25 +/- 0.34 99.717% * 99.0129% (0.92 1.66 1.97) = 99.997% kept QD1 LEU 115 - HN THR 46 11.58 +/- 0.53 0.283% * 0.9871% (0.76 0.02 0.02) = 0.003% Distance limit 4.35 A violated in 0 structures by 0.07 A, kept. Peak 966 (3.96, 8.74, 125.75 ppm): 12 chemical-shift based assignments, quality = 0.647, support = 3.3, residual support = 27.1: HB THR 94 - HN PHE 45 4.25 +/- 0.24 98.654% * 94.1909% (0.65 3.30 27.13) = 99.993% kept QB SER 48 - HN PHE 45 11.59 +/- 0.26 0.258% * 0.6747% (0.76 0.02 0.02) = 0.002% QB SER 85 - HN PHE 45 12.40 +/- 0.40 0.169% * 0.8520% (0.97 0.02 0.02) = 0.002% HD2 PRO 52 - HN PHE 45 10.64 +/- 0.30 0.424% * 0.3012% (0.34 0.02 0.02) = 0.001% HA LYS+ 65 - HN PHE 45 15.42 +/- 0.45 0.047% * 0.8150% (0.92 0.02 0.02) = 0.000% HA2 GLY 51 - HN PHE 45 13.83 +/- 0.29 0.088% * 0.4297% (0.49 0.02 0.02) = 0.000% HA ALA 88 - HN PHE 45 11.83 +/- 0.32 0.226% * 0.1546% (0.18 0.02 0.02) = 0.000% HA ALA 120 - HN PHE 45 17.68 +/- 0.45 0.020% * 0.8352% (0.95 0.02 0.02) = 0.000% QB SER 117 - HN PHE 45 14.51 +/- 0.42 0.067% * 0.2201% (0.25 0.02 0.02) = 0.000% HA2 GLY 16 - HN PHE 45 18.60 +/- 0.49 0.015% * 0.8520% (0.97 0.02 0.02) = 0.000% HA LYS+ 121 - HN PHE 45 17.77 +/- 0.34 0.019% * 0.4998% (0.57 0.02 0.02) = 0.000% HA GLN 32 - HN PHE 45 19.20 +/- 0.25 0.012% * 0.1747% (0.20 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.01 A, kept. Peak 967 (3.06, 8.74, 125.75 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 3.68, residual support = 77.4: O HB2 PHE 45 - HN PHE 45 2.48 +/- 0.06 99.974% * 99.2233% (0.99 3.68 77.36) = 100.000% kept HB2 CYS 21 - HN PHE 45 10.05 +/- 0.30 0.023% * 0.2438% (0.45 0.02 0.02) = 0.000% QE LYS+ 111 - HN PHE 45 13.80 +/- 0.32 0.003% * 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 +/- 0.03 98.877% * 98.0746% (0.87 4.01 77.36) = 99.997% kept HB VAL 107 - HN PHE 45 7.97 +/- 0.25 0.907% * 0.2528% (0.45 0.02 0.02) = 0.002% HB3 ASP- 86 - HN PHE 45 12.17 +/- 0.50 0.072% * 0.4515% (0.80 0.02 0.02) = 0.000% QE LYS+ 112 - HN PHE 45 12.61 +/- 0.39 0.058% * 0.4891% (0.87 0.02 0.02) = 0.000% HB3 ASP- 62 - HN PHE 45 11.97 +/- 0.67 0.082% * 0.2116% (0.38 0.02 0.02) = 0.000% HG2 GLU- 29 - HN PHE 45 20.05 +/- 0.41 0.004% * 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 = 3.51, residual support = 13.4: HB3 ASP- 44 - HN PHE 45 3.29 +/- 0.19 90.769% * 64.8344% (0.49 3.53 13.49) = 97.568% kept QG2 THR 77 - HN PHE 45 5.45 +/- 0.22 4.848% * 30.1137% (0.31 2.59 8.48) = 2.420% kept HB3 PRO 93 - HN PHE 45 5.92 +/- 0.55 3.259% * 0.1165% (0.15 0.02 0.02) = 0.006% HB2 LEU 63 - HN PHE 45 9.18 +/- 0.37 0.205% * 0.4578% (0.61 0.02 0.02) = 0.002% QB ALA 84 - HN PHE 45 7.73 +/- 0.37 0.595% * 0.1322% (0.18 0.02 0.72) = 0.001% QB ALA 88 - HN PHE 45 10.04 +/- 0.37 0.116% * 0.5185% (0.69 0.02 0.02) = 0.001% HB3 LEU 80 - HN PHE 45 10.56 +/- 1.03 0.096% * 0.5481% (0.73 0.02 0.02) = 0.001% HG2 LYS+ 111 - HN PHE 45 13.41 +/- 0.42 0.021% * 0.6968% (0.92 0.02 0.02) = 0.000% HG LEU 98 - HN PHE 45 11.07 +/- 1.30 0.074% * 0.1882% (0.25 0.02 0.02) = 0.000% HB2 LEU 31 - HN PHE 45 15.42 +/- 0.38 0.009% * 0.6548% (0.87 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN PHE 45 18.16 +/- 0.50 0.003% * 0.7532% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN PHE 45 22.55 +/- 0.45 0.001% * 0.7285% (0.97 0.02 0.02) = 0.000% QB ALA 124 - HN PHE 45 19.29 +/- 0.48 0.002% * 0.2575% (0.34 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 = 0.81, support = 1.04, residual support = 8.96: QD1 ILE 89 - HN PHE 45 4.37 +/- 0.17 94.097% * 51.0675% (0.80 1.05 9.31) = 94.969% kept QG2 VAL 83 - HN PHE 45 7.22 +/- 0.53 5.300% * 47.9157% (0.98 0.80 2.43) = 5.019% kept QD2 LEU 31 - HN PHE 45 10.18 +/- 0.21 0.604% * 1.0168% (0.84 0.02 0.02) = 0.012% Distance limit 4.21 A violated in 0 structures by 0.14 A, kept. Peak 971 (2.42, 8.46, 117.19 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 4.1, residual support = 12.5: HB3 PHE 45 - HN THR 46 2.94 +/- 0.08 99.950% * 98.4421% (1.00 4.10 12.49) = 100.000% kept HB VAL 107 - HN THR 46 12.16 +/- 0.27 0.020% * 0.3852% (0.80 0.02 0.02) = 0.000% QE LYS+ 112 - HN THR 46 14.44 +/- 0.53 0.007% * 0.4800% (1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HN THR 46 13.22 +/- 0.59 0.012% * 0.2157% (0.45 0.02 0.02) = 0.000% HB3 ASP- 62 - HN THR 46 14.49 +/- 0.54 0.007% * 0.0651% (0.14 0.02 0.02) = 0.000% HG2 GLU- 29 - HN THR 46 19.93 +/- 0.53 0.001% * 0.2918% (0.61 0.02 0.02) = 0.000% QG GLN 32 - HN THR 46 19.42 +/- 0.92 0.001% * 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 4.79 +/- 0.08 99.971% * 77.1198% (0.87 1.00 0.75 8.20) = 99.991% kept T HN VAL 83 - HN CYS 53 18.67 +/- 0.45 0.029% * 22.8802% (0.97 10.00 0.02 0.02) = 0.009% Distance limit 4.62 A violated in 0 structures by 0.17 A, kept. Peak 974 (4.53, 8.09, 110.83 ppm): 2 chemical-shift based assignments, quality = 0.607, support = 7.14, residual support = 48.8: O HA PRO 52 - HN CYS 53 3.49 +/- 0.01 99.847% * 99.5410% (0.61 7.14 48.82) = 99.999% kept HA LYS+ 111 - HN CYS 53 10.31 +/- 0.33 0.153% * 0.4590% (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 = 4.91, residual support = 43.1: O HA CYS 53 - HN CYS 53 2.73 +/- 0.02 99.995% * 98.8040% (0.90 4.91 43.13) = 100.000% kept HA GLU- 114 - HN CYS 53 15.53 +/- 0.38 0.003% * 0.1844% (0.41 0.02 0.02) = 0.000% HA ILE 19 - HN CYS 53 18.86 +/- 0.43 0.001% * 0.2902% (0.65 0.02 0.02) = 0.000% HA THR 26 - HN CYS 53 24.75 +/- 0.42 0.000% * 0.3429% (0.76 0.02 0.02) = 0.000% HA GLU- 25 - HN CYS 53 26.11 +/- 0.47 0.000% * 0.1844% (0.41 0.02 0.02) = 0.000% HA1 GLY 101 - HN CYS 53 25.95 +/- 1.39 0.000% * 0.1247% (0.28 0.02 0.02) = 0.000% HA ALA 34 - HN CYS 53 26.43 +/- 0.49 0.000% * 0.0692% (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 = 0.341, support = 7.2, residual support = 48.8: HD2 PRO 52 - HN CYS 53 2.26 +/- 0.01 98.727% * 94.6876% (0.34 7.20 48.82) = 99.995% kept HA2 GLY 51 - HN CYS 53 4.70 +/- 0.10 1.229% * 0.3755% (0.49 0.02 0.02) = 0.005% QB SER 48 - HN CYS 53 8.91 +/- 0.34 0.027% * 0.5896% (0.76 0.02 0.02) = 0.000% HB THR 94 - HN CYS 53 9.92 +/- 0.28 0.014% * 0.4991% (0.65 0.02 0.02) = 0.000% QB SER 85 - HN CYS 53 16.99 +/- 0.63 0.001% * 0.7446% (0.97 0.02 0.02) = 0.000% HA LYS+ 65 - HN CYS 53 19.26 +/- 0.56 0.000% * 0.7122% (0.92 0.02 0.02) = 0.000% QB SER 117 - HN CYS 53 16.07 +/- 0.52 0.001% * 0.1924% (0.25 0.02 0.02) = 0.000% HA ALA 120 - HN CYS 53 20.64 +/- 0.48 0.000% * 0.7298% (0.95 0.02 0.02) = 0.000% HA ALA 88 - HN CYS 53 16.51 +/- 0.58 0.001% * 0.1351% (0.18 0.02 0.02) = 0.000% HA2 GLY 16 - HN CYS 53 23.63 +/- 0.64 0.000% * 0.7446% (0.97 0.02 0.02) = 0.000% HA LYS+ 121 - HN CYS 53 22.12 +/- 0.44 0.000% * 0.4368% (0.57 0.02 0.02) = 0.000% HA GLN 32 - HN CYS 53 28.53 +/- 0.33 0.000% * 0.1527% (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 = 0.928, support = 5.17, residual support = 43.9: O HB2 CYS 53 - HN CYS 53 2.73 +/- 0.44 82.587% * 58.7148% (0.98 5.05 43.13) = 87.353% kept HD3 PRO 52 - HN CYS 53 3.67 +/- 0.01 17.241% * 40.7188% (0.57 6.06 48.82) = 12.647% kept HD2 PRO 58 - HN CYS 53 7.97 +/- 0.45 0.172% * 0.1536% (0.65 0.02 0.02) = 0.000% HA VAL 83 - HN CYS 53 19.02 +/- 0.42 0.001% * 0.1344% (0.57 0.02 0.02) = 0.000% HA GLN 30 - HN CYS 53 25.00 +/- 0.48 0.000% * 0.1536% (0.65 0.02 0.02) = 0.000% HA GLU- 100 - HN CYS 53 27.83 +/- 0.40 0.000% * 0.1249% (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 = 0.966, support = 5.4, residual support = 41.9: O HB3 CYS 53 - HN CYS 53 2.53 +/- 0.57 88.193% * 78.2693% (0.97 5.52 43.13) = 97.070% kept HD3 PRO 93 - HN CYS 53 4.08 +/- 0.41 10.060% * 20.6594% (1.00 1.41 0.02) = 2.923% kept QB PHE 55 - HN CYS 53 5.83 +/- 0.58 1.293% * 0.2838% (0.97 0.02 0.02) = 0.005% HD2 ARG+ 54 - HN CYS 53 7.08 +/- 0.52 0.400% * 0.2714% (0.92 0.02 30.57) = 0.002% HB2 PHE 59 - HN CYS 53 9.50 +/- 0.66 0.054% * 0.2247% (0.76 0.02 0.02) = 0.000% HD3 PRO 68 - HN CYS 53 22.90 +/- 0.62 0.000% * 0.2914% (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 4.50 +/- 0.31 98.957% * 98.0457% (0.69 2.96 8.20) = 99.992% kept QE LYS+ 74 - HN CYS 53 10.19 +/- 0.68 0.840% * 0.7010% (0.73 0.02 0.02) = 0.006% HB3 ASP- 78 - HN CYS 53 13.18 +/- 1.05 0.186% * 0.8064% (0.84 0.02 0.02) = 0.002% HB3 HIS 122 - HN CYS 53 19.82 +/- 0.57 0.015% * 0.1490% (0.15 0.02 0.02) = 0.000% HB3 ASN 69 - HN CYS 53 27.44 +/- 0.71 0.002% * 0.2980% (0.31 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.16 A, kept. Peak 980 (2.30, 8.09, 110.83 ppm): 11 chemical-shift based assignments, quality = 0.249, support = 7.2, residual support = 48.8: HG2 PRO 52 - HN CYS 53 2.98 +/- 0.36 98.706% * 94.9755% (0.25 7.20 48.82) = 99.989% kept HG2 MET 92 - HN CYS 53 7.08 +/- 1.21 1.164% * 0.8090% (0.76 0.02 0.02) = 0.010% QG GLU- 114 - HN CYS 53 11.46 +/- 0.86 0.045% * 0.7272% (0.69 0.02 0.02) = 0.000% HB2 ASP- 44 - HN CYS 53 11.69 +/- 0.36 0.036% * 0.2640% (0.25 0.02 0.02) = 0.000% QG GLN 90 - HN CYS 53 11.64 +/- 0.39 0.038% * 0.1433% (0.14 0.02 0.02) = 0.000% HB2 GLU- 79 - HN CYS 53 15.79 +/- 0.46 0.006% * 0.6421% (0.61 0.02 0.02) = 0.000% HB3 PHE 72 - HN CYS 53 17.36 +/- 0.74 0.003% * 0.1854% (0.18 0.02 0.02) = 0.000% QG GLU- 15 - HN CYS 53 22.95 +/- 0.93 0.001% * 0.3611% (0.34 0.02 0.02) = 0.000% QG GLU- 14 - HN CYS 53 23.53 +/- 1.03 0.001% * 0.2357% (0.22 0.02 0.02) = 0.000% QB MET 11 - HN CYS 53 31.85 +/- 1.32 0.000% * 0.8477% (0.80 0.02 0.02) = 0.000% HG3 GLU- 36 - HN CYS 53 32.77 +/- 0.52 0.000% * 0.8090% (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 = 0.958, support = 7.03, residual support = 47.7: HG3 PRO 52 - HN CYS 53 3.96 +/- 0.41 47.688% * 88.3325% (0.98 7.20 48.82) = 96.758% kept HB2 PRO 93 - HN CYS 53 4.05 +/- 0.27 44.549% * 1.6183% (0.41 0.31 0.02) = 1.656% kept HB2 ARG+ 54 - HN CYS 53 5.75 +/- 0.64 7.498% * 9.1998% (0.18 4.19 30.57) = 1.585% kept HG2 PRO 58 - HN CYS 53 10.06 +/- 0.52 0.189% * 0.2455% (0.98 0.02 0.02) = 0.001% HB VAL 108 - HN CYS 53 11.77 +/- 0.73 0.075% * 0.0339% (0.14 0.02 0.02) = 0.000% HB2 GLU- 14 - HN CYS 53 27.26 +/- 1.35 0.000% * 0.2499% (1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HN CYS 53 25.50 +/- 1.27 0.001% * 0.0696% (0.28 0.02 0.02) = 0.000% HG2 MET 11 - HN CYS 53 35.71 +/- 1.60 0.000% * 0.2505% (1.00 0.02 0.02) = 0.000% Distance limit 4.24 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 = 0.702, support = 6.5, residual support = 44.7: O HB3 PRO 52 - HN CYS 53 4.23 +/- 0.04 58.440% * 55.9138% (0.65 7.23 48.82) = 77.716% kept HG2 ARG+ 54 - HN CYS 53 5.05 +/- 0.45 22.047% * 42.4540% (0.90 3.96 30.57) = 22.262% kept HB ILE 56 - HN CYS 53 5.31 +/- 1.03 19.356% * 0.0473% (0.20 0.02 0.02) = 0.022% HB3 GLN 90 - HN CYS 53 13.38 +/- 0.58 0.062% * 0.1642% (0.69 0.02 0.02) = 0.000% QB LYS+ 106 - HN CYS 53 13.79 +/- 0.27 0.049% * 0.1353% (0.57 0.02 0.02) = 0.000% QB LYS+ 81 - HN CYS 53 15.93 +/- 0.42 0.021% * 0.1450% (0.61 0.02 0.02) = 0.000% HB3 ASP- 105 - HN CYS 53 18.79 +/- 0.37 0.008% * 0.2073% (0.87 0.02 0.02) = 0.000% HB ILE 103 - HN CYS 53 22.18 +/- 0.47 0.003% * 0.2206% (0.92 0.02 0.02) = 0.000% HG LEU 123 - HN CYS 53 21.05 +/- 0.65 0.004% * 0.1546% (0.65 0.02 0.02) = 0.000% HG12 ILE 103 - HN CYS 53 20.79 +/- 0.74 0.004% * 0.0897% (0.38 0.02 0.02) = 0.000% HG3 PRO 68 - HN CYS 53 25.16 +/- 0.81 0.001% * 0.2261% (0.95 0.02 0.02) = 0.000% QB LYS+ 33 - HN CYS 53 24.43 +/- 0.42 0.002% * 0.1826% (0.76 0.02 0.02) = 0.000% HB VAL 41 - HN CYS 53 21.77 +/- 0.62 0.003% * 0.0596% (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 = 5.86, residual support = 44.5: T HN GLN 32 - HN LEU 31 2.76 +/- 0.11 96.607% * 99.2679% (0.78 10.00 5.86 44.48) = 99.999% kept HN ALA 34 - HN LEU 31 4.87 +/- 0.10 3.344% * 0.0183% (0.14 1.00 0.02 4.91) = 0.001% HN THR 94 - HN PHE 55 10.15 +/- 0.64 0.043% * 0.0145% (0.11 1.00 0.02 0.02) = 0.000% HN SER 85 - HN LEU 31 15.33 +/- 0.44 0.003% * 0.1186% (0.93 1.00 0.02 0.02) = 0.000% HN THR 94 - HN LEU 31 17.63 +/- 0.31 0.001% * 0.0296% (0.23 1.00 0.02 0.02) = 0.000% T HN GLN 32 - HN PHE 55 28.54 +/- 0.36 0.000% * 0.4843% (0.38 10.00 0.02 0.02) = 0.000% HN SER 85 - HN PHE 55 21.26 +/- 0.63 0.000% * 0.0578% (0.45 1.00 0.02 0.02) = 0.000% HN ALA 34 - HN PHE 55 27.22 +/- 0.40 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 = 0.522, support = 6.96, residual support = 51.6: T HN GLN 30 - HN LEU 31 2.49 +/- 0.07 96.551% * 79.3589% (0.53 10.00 7.03 52.07) = 99.110% kept HN GLU- 29 - HN LEU 31 4.34 +/- 0.16 3.442% * 19.9940% (0.91 1.00 2.91 0.02) = 0.890% HN ASP- 86 - HN LEU 31 13.92 +/- 0.45 0.003% * 0.0907% (0.60 1.00 0.02 0.02) = 0.000% HN VAL 18 - HN LEU 31 14.60 +/- 0.41 0.002% * 0.0390% (0.26 1.00 0.02 0.02) = 0.000% T HN GLN 30 - HN PHE 55 26.39 +/- 0.32 0.000% * 0.3871% (0.26 10.00 0.02 0.02) = 0.000% HN VAL 18 - HN PHE 55 17.39 +/- 0.47 0.001% * 0.0190% (0.13 1.00 0.02 0.02) = 0.000% HN ASP- 86 - HN PHE 55 21.96 +/- 0.55 0.000% * 0.0442% (0.29 1.00 0.02 0.02) = 0.000% HN GLU- 29 - HN PHE 55 28.06 +/- 0.35 0.000% * 0.0670% (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 = 19.4: O HA PHE 55 - HN PHE 55 2.89 +/- 0.04 91.378% * 94.1344% (0.48 2.94 19.40) = 99.972% kept HA TRP 27 - HN LEU 31 4.40 +/- 0.22 7.525% * 0.1782% (0.13 0.02 13.06) = 0.016% HA ALA 110 - HN PHE 55 6.23 +/- 0.61 1.067% * 0.9475% (0.71 0.02 0.49) = 0.012% HA VAL 107 - HN PHE 55 12.86 +/- 0.50 0.012% * 0.5982% (0.45 0.02 0.02) = 0.000% HA ALA 91 - HN PHE 55 13.30 +/- 0.97 0.011% * 0.4344% (0.33 0.02 0.02) = 0.000% HA GLN 90 - HN PHE 55 15.44 +/- 0.83 0.004% * 0.8460% (0.64 0.02 0.02) = 0.000% HA GLN 90 - HN LEU 31 18.50 +/- 0.72 0.001% * 0.6408% (0.48 0.02 0.02) = 0.000% HA VAL 107 - HN LEU 31 20.72 +/- 0.32 0.001% * 0.4531% (0.34 0.02 0.02) = 0.000% HA ALA 110 - HN LEU 31 23.23 +/- 0.32 0.000% * 0.7177% (0.54 0.02 0.02) = 0.000% HA ALA 91 - HN LEU 31 22.17 +/- 0.56 0.000% * 0.3290% (0.25 0.02 0.02) = 0.000% HA TRP 27 - HN PHE 55 23.44 +/- 0.37 0.000% * 0.2352% (0.18 0.02 0.02) = 0.000% HA PHE 55 - HN LEU 31 26.71 +/- 0.53 0.000% * 0.4854% (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 = 3.0, residual support = 19.4: O QB PHE 55 - HN PHE 55 2.14 +/- 0.16 99.005% * 94.3671% (0.79 3.00 19.40) = 99.994% kept HD2 ARG+ 54 - HN PHE 55 5.32 +/- 0.44 0.532% * 0.5505% (0.69 0.02 2.32) = 0.003% HB3 CYS 53 - HN PHE 55 5.61 +/- 0.34 0.320% * 0.5858% (0.73 0.02 0.02) = 0.002% HD3 PRO 93 - HN PHE 55 7.22 +/- 0.93 0.091% * 0.6332% (0.79 0.02 0.02) = 0.001% HB2 PHE 59 - HN PHE 55 7.83 +/- 0.57 0.052% * 0.5300% (0.66 0.02 0.02) = 0.000% HD3 PRO 68 - HN LEU 31 18.84 +/- 0.73 0.000% * 0.4807% (0.60 0.02 0.02) = 0.000% HD3 PRO 68 - HN PHE 55 21.36 +/- 0.74 0.000% * 0.6346% (0.79 0.02 0.02) = 0.000% HB2 PHE 59 - HN LEU 31 20.54 +/- 0.48 0.000% * 0.4015% (0.50 0.02 0.02) = 0.000% HB3 CYS 53 - HN LEU 31 21.85 +/- 0.43 0.000% * 0.4437% (0.56 0.02 0.02) = 0.000% HD3 PRO 93 - HN LEU 31 23.17 +/- 0.35 0.000% * 0.4796% (0.60 0.02 0.02) = 0.000% QB PHE 55 - HN LEU 31 24.01 +/- 0.60 0.000% * 0.4764% (0.60 0.02 0.02) = 0.000% HD2 ARG+ 54 - HN LEU 31 29.03 +/- 0.62 0.000% * 0.4170% (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 = 0.464, support = 3.51, residual support = 15.6: HA ASN 28 - HN LEU 31 3.11 +/- 0.10 69.249% * 66.5359% (0.50 3.58 17.93) = 84.888% kept O HA ARG+ 54 - HN PHE 55 3.59 +/- 0.04 29.235% * 28.0392% (0.25 3.09 2.32) = 15.102% kept HA THR 26 - HN LEU 31 6.28 +/- 0.16 1.023% * 0.2879% (0.39 0.02 0.02) = 0.005% HA ALA 34 - HN LEU 31 7.47 +/- 0.12 0.360% * 0.4295% (0.58 0.02 4.91) = 0.003% HA1 GLY 101 - HN LEU 31 10.13 +/- 1.77 0.082% * 0.4440% (0.60 0.02 0.02) = 0.001% HA LEU 115 - HN PHE 55 10.88 +/- 0.43 0.039% * 0.5096% (0.69 0.02 1.14) = 0.000% HA GLU- 114 - HN PHE 55 13.72 +/- 0.35 0.010% * 0.5557% (0.75 0.02 0.02) = 0.000% HA LEU 115 - HN LEU 31 22.04 +/- 0.50 0.001% * 0.3860% (0.52 0.02 0.02) = 0.000% HA GLU- 114 - HN LEU 31 25.32 +/- 0.43 0.000% * 0.4210% (0.57 0.02 0.02) = 0.000% HA1 GLY 101 - HN PHE 55 27.15 +/- 1.35 0.000% * 0.5862% (0.79 0.02 0.02) = 0.000% HA ALA 34 - HN PHE 55 27.31 +/- 0.47 0.000% * 0.5670% (0.77 0.02 0.02) = 0.000% HA ASN 28 - HN PHE 55 26.84 +/- 0.46 0.000% * 0.4907% (0.66 0.02 0.02) = 0.000% HA THR 26 - HN PHE 55 27.33 +/- 0.41 0.000% * 0.3800% (0.51 0.02 0.02) = 0.000% HA ALA 124 - HN PHE 55 24.72 +/- 0.75 0.000% * 0.1308% (0.18 0.02 0.02) = 0.000% HA ARG+ 54 - HN LEU 31 25.38 +/- 0.52 0.000% * 0.1374% (0.19 0.02 0.02) = 0.000% HA ALA 124 - HN LEU 31 25.08 +/- 1.14 0.000% * 0.0991% (0.13 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 = 7.15, residual support = 232.8: O HA LEU 31 - HN LEU 31 2.76 +/- 0.03 100.000% * 99.8637% (0.60 7.15 232.79) = 100.000% kept HA LEU 31 - HN PHE 55 25.62 +/- 0.36 0.000% * 0.1363% (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 = 5.59, residual support = 39.5: HB2 GLN 30 - HN LEU 31 3.55 +/- 0.28 44.650% * 34.8323% (0.48 6.23 52.07) = 59.434% kept HB2 ARG+ 54 - HN PHE 55 3.53 +/- 0.31 45.227% * 14.6538% (0.39 3.27 2.32) = 25.327% kept HG3 GLN 30 - HN LEU 31 4.70 +/- 0.26 8.231% * 48.4391% (0.60 7.00 52.07) = 15.236% kept HB2 PRO 93 - HN PHE 55 6.42 +/- 0.70 1.635% * 0.0411% (0.18 0.02 0.02) = 0.003% HB3 GLU- 25 - HN LEU 31 9.42 +/- 0.57 0.129% * 0.0431% (0.19 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN PHE 55 10.87 +/- 0.37 0.052% * 0.1044% (0.45 0.02 0.02) = 0.000% HB ILE 119 - HN PHE 55 13.46 +/- 0.70 0.015% * 0.1477% (0.64 0.02 0.02) = 0.000% HB3 GLU- 100 - HN LEU 31 13.41 +/- 0.56 0.015% * 0.1212% (0.52 0.02 0.02) = 0.000% HB VAL 108 - HN PHE 55 13.27 +/- 0.82 0.017% * 0.1044% (0.45 0.02 0.02) = 0.000% QB GLU- 15 - HN LEU 31 13.46 +/- 0.86 0.015% * 0.0680% (0.29 0.02 0.02) = 0.000% HB2 GLN 17 - HN LEU 31 15.76 +/- 0.50 0.005% * 0.0680% (0.29 0.02 0.02) = 0.000% HB3 PRO 68 - HN LEU 31 19.07 +/- 1.00 0.002% * 0.1212% (0.52 0.02 0.02) = 0.000% HB2 GLN 17 - HN PHE 55 18.89 +/- 0.49 0.002% * 0.0898% (0.39 0.02 0.02) = 0.000% HB VAL 108 - HN LEU 31 19.89 +/- 0.87 0.001% * 0.0791% (0.34 0.02 0.02) = 0.000% HB3 PRO 68 - HN PHE 55 23.32 +/- 1.34 0.001% * 0.1600% (0.69 0.02 0.02) = 0.000% HB ILE 119 - HN LEU 31 23.19 +/- 0.75 0.001% * 0.1118% (0.48 0.02 0.02) = 0.000% HB2 GLN 30 - HN PHE 55 24.30 +/- 0.44 0.000% * 0.1477% (0.64 0.02 0.02) = 0.000% HG3 GLN 30 - HN PHE 55 25.60 +/- 0.75 0.000% * 0.1828% (0.79 0.02 0.02) = 0.000% QB GLU- 15 - HN PHE 55 23.03 +/- 0.69 0.001% * 0.0898% (0.39 0.02 0.02) = 0.000% HB2 PRO 93 - HN LEU 31 20.73 +/- 0.45 0.001% * 0.0311% (0.13 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN LEU 31 26.50 +/- 0.49 0.000% * 0.0791% (0.34 0.02 0.02) = 0.000% HB3 GLU- 100 - HN PHE 55 30.13 +/- 0.42 0.000% * 0.1600% (0.69 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN LEU 31 27.67 +/- 0.55 0.000% * 0.0680% (0.29 0.02 0.02) = 0.000% HB3 GLU- 25 - HN PHE 55 29.75 +/- 0.44 0.000% * 0.0569% (0.25 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 990 (1.34, 7.85, 118.81 ppm): 24 chemical-shift based assignments, quality = 0.777, support = 7.15, residual support = 232.8: O HB2 LEU 31 - HN LEU 31 2.50 +/- 0.13 99.644% * 96.0123% (0.78 7.15 232.79) = 99.999% kept HB3 PRO 93 - HN PHE 55 6.96 +/- 0.53 0.259% * 0.1139% (0.33 0.02 0.02) = 0.000% HG LEU 98 - HN LEU 31 10.12 +/- 0.85 0.029% * 0.2789% (0.81 0.02 0.02) = 0.000% HB3 LEU 80 - HN LEU 31 11.21 +/- 0.34 0.014% * 0.3041% (0.88 0.02 0.02) = 0.000% HB3 ASP- 44 - HN PHE 55 11.38 +/- 0.41 0.012% * 0.1565% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN PHE 55 11.37 +/- 0.57 0.013% * 0.1199% (0.35 0.02 0.02) = 0.000% QB ALA 84 - HN LEU 31 12.95 +/- 0.20 0.005% * 0.2457% (0.71 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN LEU 31 12.28 +/- 0.38 0.008% * 0.1207% (0.35 0.02 0.02) = 0.000% HB3 ASP- 44 - HN LEU 31 14.65 +/- 0.36 0.003% * 0.3208% (0.93 0.02 0.02) = 0.000% HB2 LEU 63 - HN PHE 55 13.34 +/- 0.64 0.005% * 0.1554% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN LEU 31 14.52 +/- 0.65 0.003% * 0.1565% (0.45 0.02 0.02) = 0.000% HB2 LEU 63 - HN LEU 31 16.53 +/- 0.79 0.001% * 0.3187% (0.92 0.02 0.02) = 0.000% QB ALA 84 - HN PHE 55 15.30 +/- 0.48 0.002% * 0.1199% (0.35 0.02 0.02) = 0.000% QB ALA 124 - HN LEU 31 21.28 +/- 1.05 0.000% * 0.3041% (0.88 0.02 0.02) = 0.000% HB3 PRO 93 - HN LEU 31 20.55 +/- 0.44 0.000% * 0.2335% (0.68 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LEU 31 16.93 +/- 0.73 0.001% * 0.0636% (0.18 0.02 0.02) = 0.000% HB3 LEU 80 - HN PHE 55 20.71 +/- 1.12 0.000% * 0.1484% (0.43 0.02 0.02) = 0.000% QB ALA 124 - HN PHE 55 21.02 +/- 0.72 0.000% * 0.1484% (0.43 0.02 0.02) = 0.000% HG LEU 98 - HN PHE 55 21.21 +/- 1.35 0.000% * 0.1360% (0.39 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN PHE 55 18.41 +/- 0.57 0.001% * 0.0310% (0.09 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN LEU 31 26.40 +/- 0.45 0.000% * 0.2457% (0.71 0.02 0.02) = 0.000% HB2 LEU 31 - HN PHE 55 26.84 +/- 0.42 0.000% * 0.1310% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN PHE 55 26.36 +/- 0.56 0.000% * 0.0763% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN PHE 55 32.43 +/- 0.64 0.000% * 0.0589% (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 = 7.15, residual support = 232.8: O HB3 LEU 31 - HN LEU 31 3.53 +/- 0.01 98.278% * 98.4109% (0.83 7.15 232.79) = 99.999% kept QB ALA 20 - HN LEU 31 10.72 +/- 0.15 0.125% * 0.2752% (0.83 0.02 0.02) = 0.000% QG2 VAL 107 - HN PHE 55 8.31 +/- 0.37 0.598% * 0.0462% (0.14 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN PHE 55 8.58 +/- 0.81 0.582% * 0.0462% (0.14 0.02 3.17) = 0.000% QG1 VAL 24 - HN LEU 31 9.09 +/- 0.22 0.340% * 0.0683% (0.21 0.02 0.02) = 0.000% HG13 ILE 119 - HN PHE 55 12.80 +/- 0.67 0.045% * 0.1382% (0.42 0.02 0.02) = 0.000% QB ALA 20 - HN PHE 55 15.15 +/- 0.52 0.016% * 0.1343% (0.41 0.02 0.02) = 0.000% HG13 ILE 119 - HN LEU 31 20.85 +/- 1.16 0.002% * 0.2833% (0.86 0.02 0.02) = 0.000% QG2 VAL 107 - HN LEU 31 17.62 +/- 0.32 0.006% * 0.0947% (0.29 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN LEU 31 21.98 +/- 1.57 0.002% * 0.1615% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN PHE 55 20.35 +/- 0.72 0.003% * 0.0788% (0.24 0.02 0.02) = 0.000% HB3 LEU 31 - HN PHE 55 26.34 +/- 0.55 0.001% * 0.1343% (0.41 0.02 0.02) = 0.000% QG1 VAL 24 - HN PHE 55 22.10 +/- 1.18 0.002% * 0.0333% (0.10 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN LEU 31 28.75 +/- 1.07 0.000% * 0.0947% (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 = 0.637, support = 7.63, residual support = 230.2: HG LEU 31 - HN LEU 31 2.58 +/- 0.42 92.635% * 77.7707% (0.64 7.69 232.79) = 98.799% kept QD1 ILE 56 - HN PHE 55 4.58 +/- 0.23 4.123% * 21.0952% (0.45 2.96 15.80) = 1.193% kept QD2 LEU 73 - HN LEU 31 5.53 +/- 0.40 2.183% * 0.2459% (0.78 0.02 3.29) = 0.007% QG1 VAL 41 - HN LEU 31 6.05 +/- 0.43 1.055% * 0.0516% (0.16 0.02 0.02) = 0.001% QD1 ILE 56 - HN LEU 31 19.65 +/- 0.30 0.001% * 0.2918% (0.92 0.02 0.02) = 0.000% QD2 LEU 73 - HN PHE 55 16.92 +/- 0.95 0.001% * 0.1200% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN LEU 31 21.18 +/- 1.16 0.000% * 0.2023% (0.64 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN PHE 55 20.00 +/- 0.54 0.001% * 0.0987% (0.31 0.02 0.02) = 0.000% HG LEU 31 - HN PHE 55 24.83 +/- 0.51 0.000% * 0.0987% (0.31 0.02 0.02) = 0.000% QG1 VAL 41 - HN PHE 55 20.01 +/- 0.32 0.001% * 0.0252% (0.08 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.04 A, kept. Peak 993 (0.04, 7.85, 118.81 ppm): 4 chemical-shift based assignments, quality = 0.184, support = 6.91, residual support = 232.8: QD2 LEU 31 - HN LEU 31 2.08 +/- 0.13 99.924% * 97.7526% (0.18 6.91 232.79) = 99.999% kept QG2 VAL 43 - HN LEU 31 7.16 +/- 0.69 0.075% * 1.4177% (0.92 0.02 0.02) = 0.001% QG2 VAL 43 - HN PHE 55 14.79 +/- 0.44 0.001% * 0.6916% (0.45 0.02 0.02) = 0.000% QD2 LEU 31 - HN PHE 55 19.57 +/- 0.40 0.000% * 0.1381% (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 = 2.07, residual support = 3.29: QD1 LEU 73 - HN LEU 31 3.49 +/- 0.22 96.826% * 91.0851% (0.60 2.07 3.29) = 99.967% kept QG1 VAL 83 - HN LEU 31 7.35 +/- 0.50 1.342% * 0.8793% (0.60 0.02 0.02) = 0.013% QD2 LEU 80 - HN LEU 31 8.10 +/- 0.73 0.838% * 1.3118% (0.90 0.02 0.02) = 0.012% QD2 LEU 115 - HN PHE 55 7.83 +/- 0.28 0.802% * 0.6273% (0.43 0.02 1.14) = 0.006% QD1 LEU 63 - HN PHE 55 10.98 +/- 0.51 0.113% * 0.4290% (0.29 0.02 0.02) = 0.001% QD1 LEU 104 - HN LEU 31 13.84 +/- 0.82 0.029% * 1.3473% (0.92 0.02 0.02) = 0.000% QD1 LEU 63 - HN LEU 31 13.51 +/- 0.50 0.031% * 0.8793% (0.60 0.02 0.02) = 0.000% QD2 LEU 115 - HN LEU 31 20.08 +/- 0.57 0.003% * 1.2858% (0.88 0.02 0.02) = 0.000% QD2 LEU 80 - HN PHE 55 19.10 +/- 0.71 0.004% * 0.6399% (0.44 0.02 0.02) = 0.000% QD1 LEU 104 - HN PHE 55 19.60 +/- 0.58 0.003% * 0.6572% (0.45 0.02 0.02) = 0.000% QD1 LEU 73 - HN PHE 55 18.36 +/- 0.37 0.005% * 0.4290% (0.29 0.02 0.02) = 0.000% QG1 VAL 83 - HN PHE 55 18.90 +/- 0.56 0.004% * 0.4290% (0.29 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 = 0.676, support = 8.03, residual support = 52.1: HB3 GLN 30 - HN LEU 31 2.67 +/- 0.15 92.482% * 97.9596% (0.68 8.03 52.07) = 99.995% kept HB ILE 56 - HN PHE 55 4.23 +/- 0.57 7.361% * 0.0615% (0.17 0.02 15.80) = 0.005% HB3 PRO 58 - HN PHE 55 8.60 +/- 0.70 0.094% * 0.1606% (0.44 0.02 0.02) = 0.000% HB2 MET 92 - HN PHE 55 10.39 +/- 1.32 0.042% * 0.1421% (0.39 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LEU 31 13.42 +/- 0.31 0.006% * 0.1767% (0.49 0.02 0.02) = 0.000% HB3 MET 96 - HN LEU 31 12.54 +/- 0.44 0.009% * 0.0518% (0.14 0.02 0.02) = 0.000% HB3 GLU- 14 - HN LEU 31 15.15 +/- 1.29 0.003% * 0.1261% (0.35 0.02 0.02) = 0.000% HG3 MET 11 - HN LEU 31 21.59 +/- 3.22 0.001% * 0.1902% (0.53 0.02 0.02) = 0.000% HB2 MET 92 - HN LEU 31 23.25 +/- 0.72 0.000% * 0.2914% (0.81 0.02 0.02) = 0.000% HB3 PRO 58 - HN LEU 31 24.04 +/- 0.43 0.000% * 0.3292% (0.91 0.02 0.02) = 0.000% HB3 MET 96 - HN PHE 55 16.58 +/- 0.43 0.002% * 0.0253% (0.07 0.02 0.02) = 0.000% HB ILE 56 - HN LEU 31 22.81 +/- 0.50 0.000% * 0.1261% (0.35 0.02 0.02) = 0.000% HB3 GLN 30 - HN PHE 55 24.31 +/- 0.35 0.000% * 0.1190% (0.33 0.02 0.02) = 0.000% HB3 GLU- 14 - HN PHE 55 27.58 +/- 1.11 0.000% * 0.0615% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN PHE 55 31.15 +/- 0.51 0.000% * 0.0862% (0.24 0.02 0.02) = 0.000% HG3 MET 11 - HN PHE 55 35.84 +/- 1.43 0.000% * 0.0928% (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 = 0.52, support = 6.38, residual support = 47.3: HG2 GLN 30 - HN LEU 31 4.55 +/- 0.39 65.815% * 75.9493% (0.49 7.16 52.07) = 86.062% kept HB3 ASN 28 - HN LEU 31 5.11 +/- 0.16 34.135% * 23.7157% (0.71 1.54 17.93) = 13.938% kept QE LYS+ 121 - HN LEU 31 18.92 +/- 2.78 0.021% * 0.0546% (0.13 0.02 0.02) = 0.000% QE LYS+ 121 - HN PHE 55 17.16 +/- 0.72 0.025% * 0.0266% (0.06 0.02 0.02) = 0.000% HG2 GLN 30 - HN PHE 55 24.52 +/- 0.57 0.003% * 0.1035% (0.24 0.02 0.02) = 0.000% HB3 ASN 28 - HN PHE 55 28.96 +/- 0.55 0.001% * 0.1503% (0.35 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.10 A, kept. Peak 997 (3.85, 7.85, 118.81 ppm): 18 chemical-shift based assignments, quality = 0.639, support = 6.43, residual support = 52.1: O HA GLN 30 - HN LEU 31 3.61 +/- 0.02 89.051% * 96.6817% (0.64 6.43 52.07) = 99.989% kept HB2 CYS 53 - HN PHE 55 5.37 +/- 0.26 8.627% * 0.0594% (0.13 0.02 0.02) = 0.006% HD3 PRO 52 - HN PHE 55 6.95 +/- 0.16 1.775% * 0.1633% (0.35 0.02 0.02) = 0.003% HB THR 39 - HN LEU 31 10.04 +/- 0.72 0.211% * 0.3180% (0.68 0.02 0.02) = 0.001% HB3 SER 37 - HN LEU 31 10.02 +/- 0.50 0.204% * 0.2479% (0.53 0.02 0.02) = 0.001% HB3 SER 82 - HN LEU 31 12.86 +/- 0.93 0.049% * 0.4292% (0.91 0.02 0.02) = 0.000% QB SER 13 - HN LEU 31 16.79 +/- 2.42 0.016% * 0.3347% (0.71 0.02 0.02) = 0.000% HA ILE 89 - HN PHE 55 15.43 +/- 0.72 0.015% * 0.1209% (0.26 0.02 0.02) = 0.000% HB THR 118 - HN PHE 55 13.24 +/- 0.39 0.037% * 0.0476% (0.10 0.02 0.02) = 0.000% HA ILE 89 - HN LEU 31 17.51 +/- 0.34 0.007% * 0.2479% (0.53 0.02 0.02) = 0.000% HB THR 118 - HN LEU 31 21.25 +/- 0.43 0.002% * 0.0975% (0.21 0.02 0.02) = 0.000% HB2 CYS 53 - HN LEU 31 22.25 +/- 0.43 0.002% * 0.1218% (0.26 0.02 0.02) = 0.000% HD3 PRO 52 - HN LEU 31 26.43 +/- 0.43 0.001% * 0.3347% (0.71 0.02 0.02) = 0.000% HB3 SER 82 - HN PHE 55 24.83 +/- 0.47 0.001% * 0.2094% (0.44 0.02 0.02) = 0.000% QB SER 13 - HN PHE 55 26.89 +/- 1.16 0.001% * 0.1633% (0.35 0.02 0.02) = 0.000% HB THR 39 - HN PHE 55 26.74 +/- 0.61 0.001% * 0.1551% (0.33 0.02 0.02) = 0.000% HA GLN 30 - HN PHE 55 26.79 +/- 0.42 0.001% * 0.1467% (0.31 0.02 0.02) = 0.000% HB3 SER 37 - HN PHE 55 29.46 +/- 0.65 0.000% * 0.1209% (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 = 6.35, residual support = 162.1: O HA ARG+ 54 - HN ARG+ 54 2.68 +/- 0.02 99.897% * 96.9190% (0.61 6.35 162.06) = 100.000% kept HA LEU 115 - HN ASP- 62 9.45 +/- 0.58 0.057% * 0.0880% (0.18 0.02 0.02) = 0.000% HA LEU 115 - HN ARG+ 54 12.89 +/- 0.45 0.008% * 0.4706% (0.94 0.02 0.02) = 0.000% HA ARG+ 54 - HN ASP- 62 10.87 +/- 0.63 0.024% * 0.0571% (0.11 0.02 0.02) = 0.000% HA GLU- 114 - HN ARG+ 54 15.92 +/- 0.35 0.002% * 0.3051% (0.61 0.02 0.02) = 0.000% HA GLU- 114 - HN ASP- 62 14.06 +/- 0.58 0.005% * 0.0571% (0.11 0.02 0.02) = 0.000% HA ALA 124 - HN ASP- 62 16.19 +/- 0.73 0.002% * 0.0464% (0.09 0.02 0.02) = 0.000% HA LYS+ 81 - HN ARG+ 54 18.39 +/- 0.35 0.001% * 0.0826% (0.17 0.02 0.02) = 0.000% HA ALA 34 - HN ASP- 62 18.81 +/- 0.44 0.001% * 0.0835% (0.17 0.02 0.02) = 0.000% HA ASN 28 - HN ARG+ 54 26.07 +/- 0.43 0.000% * 0.4716% (0.95 0.02 0.02) = 0.000% HA ALA 34 - HN ARG+ 54 27.42 +/- 0.53 0.000% * 0.4461% (0.89 0.02 0.02) = 0.000% HA1 GLY 101 - HN ARG+ 54 27.46 +/- 1.41 0.000% * 0.3776% (0.76 0.02 0.02) = 0.000% HA1 GLY 101 - HN ASP- 62 21.00 +/- 1.24 0.000% * 0.0707% (0.14 0.02 0.02) = 0.000% HA ASN 28 - HN ASP- 62 21.81 +/- 0.63 0.000% * 0.0882% (0.18 0.02 0.02) = 0.000% HA ALA 124 - HN ARG+ 54 26.71 +/- 0.70 0.000% * 0.2481% (0.50 0.02 0.02) = 0.000% HA THR 26 - HN ARG+ 54 26.14 +/- 0.41 0.000% * 0.1456% (0.29 0.02 0.02) = 0.000% HA THR 26 - HN ASP- 62 22.07 +/- 0.41 0.000% * 0.0272% (0.05 0.02 0.02) = 0.000% HA LYS+ 81 - HN ASP- 62 21.66 +/- 0.41 0.000% * 0.0155% (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 = 4.02, residual support = 73.5: O HB2 TRP 49 - HN TRP 49 2.66 +/- 0.35 99.983% * 98.0908% (0.98 4.02 73.50) = 100.000% kept HA ALA 84 - HN TRP 49 13.89 +/- 0.33 0.008% * 0.4938% (0.99 0.02 0.02) = 0.000% HA2 GLY 109 - HN TRP 49 14.39 +/- 1.06 0.008% * 0.4469% (0.90 0.02 0.02) = 0.000% HA ILE 119 - HN TRP 49 22.64 +/- 0.48 0.000% * 0.4713% (0.95 0.02 0.02) = 0.000% HA THR 118 - HN TRP 49 23.55 +/- 0.45 0.000% * 0.4972% (1.00 0.02 0.02) = 0.000% Distance limit 4.42 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 = 2.67, residual support = 17.1: QB ALA 47 - HE1 TRP 49 2.26 +/- 0.73 99.972% * 98.6309% (1.00 2.67 17.06) = 100.000% kept HG2 LYS+ 112 - HE1 TRP 49 14.53 +/- 1.20 0.021% * 0.5084% (0.69 0.02 0.02) = 0.000% QG1 VAL 42 - HE1 TRP 49 14.54 +/- 0.84 0.004% * 0.7142% (0.97 0.02 0.02) = 0.000% QB ALA 64 - HE1 TRP 49 16.45 +/- 0.66 0.003% * 0.1465% (0.20 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.01 A, kept. Peak 1002 (0.37, 6.63, 116.57 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 3.93, residual support = 17.1: QB ALA 47 - HN TRP 49 2.84 +/- 0.15 99.992% * 99.0646% (1.00 3.93 17.06) = 100.000% kept QG1 VAL 42 - HN TRP 49 16.04 +/- 0.43 0.003% * 0.4880% (0.97 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN TRP 49 17.43 +/- 1.13 0.002% * 0.3473% (0.69 0.02 0.02) = 0.000% QB ALA 64 - HN TRP 49 16.99 +/- 0.41 0.002% * 0.1001% (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 = 0.808, support = 0.0541, residual support = 0.0199: HB2 CYS 53 - HN ALA 47 3.92 +/- 0.35 95.443% * 11.2474% (0.90 0.02 0.02) = 82.026% kept HD3 PRO 52 - HN ALA 47 6.86 +/- 0.57 4.226% * 54.8843% (0.41 0.21 0.02) = 17.724% kept HD2 PRO 58 - HN ALA 47 10.39 +/- 0.35 0.297% * 10.0423% (0.80 0.02 0.02) = 0.228% HA VAL 83 - HN ALA 47 15.48 +/- 0.35 0.028% * 9.1068% (0.73 0.02 0.02) = 0.020% HA GLN 30 - HN ALA 47 21.37 +/- 0.37 0.004% * 6.1045% (0.49 0.02 0.02) = 0.002% HA GLU- 100 - HN ALA 47 26.00 +/- 0.42 0.001% * 8.6147% (0.69 0.02 0.02) = 0.001% Distance limit 4.27 A violated in 0 structures by 0.02 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1004 (2.28, 8.78, 123.55 ppm): 9 chemical-shift based assignments, quality = 0.867, support = 3.03, residual support = 35.0: O HB2 ASP- 44 - HN ASP- 44 2.49 +/- 0.13 99.460% * 96.4602% (0.87 3.03 35.04) = 99.997% kept HB3 PHE 72 - HN ASP- 44 6.39 +/- 0.74 0.511% * 0.5612% (0.76 0.02 0.02) = 0.003% QG GLN 90 - HN ASP- 44 11.80 +/- 0.79 0.010% * 0.5044% (0.69 0.02 0.02) = 0.000% QG GLU- 15 - HN ASP- 44 13.45 +/- 1.21 0.005% * 0.6946% (0.95 0.02 0.02) = 0.000% HG12 ILE 119 - HN ASP- 44 12.14 +/- 0.90 0.010% * 0.2505% (0.34 0.02 0.02) = 0.000% QG GLU- 14 - HN ASP- 44 15.00 +/- 1.09 0.002% * 0.6133% (0.84 0.02 0.02) = 0.000% HG2 MET 92 - HN ASP- 44 15.08 +/- 0.50 0.002% * 0.1286% (0.18 0.02 0.02) = 0.000% QB MET 11 - HN ASP- 44 22.60 +/- 1.95 0.000% * 0.6586% (0.90 0.02 0.02) = 0.000% HG3 GLU- 36 - HN ASP- 44 19.55 +/- 0.44 0.000% * 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 = 2.72, residual support = 6.65: HB2 LEU 73 - HN ASP- 44 4.64 +/- 0.12 95.664% * 95.6361% (0.87 2.72 6.65) = 99.980% kept QG1 ILE 56 - HN ASP- 44 9.53 +/- 0.42 1.339% * 0.4923% (0.61 0.02 0.02) = 0.007% QD LYS+ 106 - HN ASP- 44 10.78 +/- 1.06 0.804% * 0.7956% (0.98 0.02 0.02) = 0.007% HB ILE 89 - HN ASP- 44 9.52 +/- 0.38 1.330% * 0.1252% (0.15 0.02 0.02) = 0.002% QD LYS+ 99 - HN ASP- 44 13.70 +/- 0.54 0.150% * 0.8045% (0.99 0.02 0.02) = 0.001% HB3 MET 92 - HN ASP- 44 13.24 +/- 0.42 0.183% * 0.5894% (0.73 0.02 0.02) = 0.001% HG3 PRO 93 - HN ASP- 44 12.31 +/- 0.55 0.286% * 0.2505% (0.31 0.02 0.02) = 0.001% HB3 LYS+ 99 - HN ASP- 44 14.18 +/- 0.64 0.122% * 0.3951% (0.49 0.02 0.02) = 0.001% HD2 LYS+ 111 - HN ASP- 44 18.54 +/- 0.48 0.024% * 0.4923% (0.61 0.02 0.02) = 0.000% QD LYS+ 102 - HN ASP- 44 15.72 +/- 1.06 0.069% * 0.1421% (0.18 0.02 0.02) = 0.000% HB2 LEU 123 - HN ASP- 44 18.03 +/- 0.88 0.029% * 0.2769% (0.34 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.25 A, kept. Peak 1006 (1.51, 8.78, 123.55 ppm): 9 chemical-shift based assignments, quality = 0.568, support = 1.25, residual support = 5.99: HB2 LYS+ 74 - HN ASP- 44 5.19 +/- 0.32 62.112% * 62.2586% (0.65 1.22 6.00) = 78.605% kept HD3 LYS+ 74 - HN ASP- 44 5.83 +/- 0.51 34.834% * 30.0993% (0.28 1.37 6.00) = 21.313% kept QG2 THR 26 - HN ASP- 44 9.31 +/- 0.30 1.852% * 1.4129% (0.90 0.02 0.02) = 0.053% HG2 LYS+ 65 - HN ASP- 44 12.00 +/- 0.87 0.439% * 1.4903% (0.95 0.02 0.02) = 0.013% QD LYS+ 66 - HN ASP- 44 13.83 +/- 1.06 0.188% * 1.4129% (0.90 0.02 0.02) = 0.005% HD2 LYS+ 121 - HN ASP- 44 14.60 +/- 1.64 0.154% * 1.5443% (0.98 0.02 0.02) = 0.005% HG LEU 104 - HN ASP- 44 13.14 +/- 0.33 0.228% * 0.6477% (0.41 0.02 0.02) = 0.003% HB3 LYS+ 121 - HN ASP- 44 15.27 +/- 0.87 0.099% * 0.6477% (0.41 0.02 0.02) = 0.001% HB3 LYS+ 111 - HN ASP- 44 15.20 +/- 0.39 0.096% * 0.4863% (0.31 0.02 0.02) = 0.001% Distance limit 4.53 A violated in 0 structures by 0.25 A, kept. 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 3.64 +/- 0.06 97.064% * 95.3654% (0.99 3.37 35.04) = 99.984% kept HB2 LEU 63 - HN ASP- 44 7.73 +/- 0.62 1.182% * 0.5406% (0.95 0.02 0.02) = 0.007% HG LEU 98 - HN ASP- 44 8.74 +/- 1.32 0.672% * 0.5406% (0.95 0.02 0.02) = 0.004% QB ALA 84 - HN ASP- 44 9.40 +/- 0.44 0.347% * 0.4957% (0.87 0.02 0.02) = 0.002% HB3 PRO 93 - HN ASP- 44 9.90 +/- 0.59 0.261% * 0.4773% (0.84 0.02 0.02) = 0.001% HB3 LEU 80 - HN ASP- 44 10.11 +/- 0.78 0.234% * 0.4957% (0.87 0.02 0.02) = 0.001% HB2 LEU 31 - HN ASP- 44 12.07 +/- 0.52 0.077% * 0.4150% (0.73 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ASP- 44 11.50 +/- 0.64 0.106% * 0.1589% (0.28 0.02 0.02) = 0.000% QB ALA 124 - HN ASP- 44 17.73 +/- 0.67 0.008% * 0.5664% (0.99 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN ASP- 44 15.26 +/- 0.54 0.019% * 0.2145% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN ASP- 44 16.77 +/- 0.40 0.010% * 0.3697% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN ASP- 44 18.83 +/- 0.40 0.005% * 0.1589% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ASP- 44 18.07 +/- 0.52 0.007% * 0.1131% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ASP- 44 17.49 +/- 0.77 0.008% * 0.0882% (0.15 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.14 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 4.41 +/- 0.08 78.712% * 97.7611% (0.90 4.17 15.21) = 99.865% kept QG2 VAL 18 - HN ASP- 44 6.08 +/- 0.36 12.217% * 0.5215% (1.00 0.02 0.02) = 0.083% QG2 THR 46 - HN ASP- 44 6.92 +/- 0.37 5.611% * 0.5180% (0.99 0.02 0.02) = 0.038% QG1 VAL 41 - HN ASP- 44 8.53 +/- 0.27 1.536% * 0.3795% (0.73 0.02 0.02) = 0.008% QD1 ILE 19 - HN ASP- 44 9.05 +/- 0.61 1.158% * 0.3994% (0.76 0.02 0.02) = 0.006% HG LEU 31 - HN ASP- 44 10.14 +/- 0.71 0.598% * 0.1034% (0.20 0.02 0.02) = 0.001% QD2 LEU 104 - HN ASP- 44 12.42 +/- 0.64 0.168% * 0.3170% (0.61 0.02 0.02) = 0.001% Distance limit 4.13 A violated in 0 structures by 0.28 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 3.11 +/- 0.19 96.324% * 99.0019% (0.65 3.71 15.21) = 99.990% kept QD2 LEU 31 - HN ASP- 44 7.18 +/- 0.36 0.730% * 0.6313% (0.76 0.02 0.02) = 0.005% QG2 VAL 83 - HN ASP- 44 6.81 +/- 0.59 1.236% * 0.2550% (0.31 0.02 0.02) = 0.003% QD1 ILE 89 - HN ASP- 44 6.23 +/- 0.23 1.710% * 0.1118% (0.14 0.02 0.02) = 0.002% Distance limit 3.38 A violated in 0 structures by 0.02 A, kept. Peak 1010 (4.84, 9.16, 125.94 ppm): 3 chemical-shift based assignments, quality = 0.524, support = 0.02, residual support = 0.02: HA PHE 45 - HN VAL 43 8.36 +/- 0.10 96.537% * 36.5033% (0.53 0.02 0.02) = 97.292% kept HA THR 23 - HN VAL 43 15.61 +/- 0.25 2.305% * 21.4145% (0.31 0.02 0.02) = 1.363% kept HA ASP- 78 - HN VAL 43 17.48 +/- 0.20 1.158% * 42.0822% (0.61 0.02 0.02) = 1.346% kept Distance limit 4.43 A violated in 20 structures by 3.88 A, eliminated. Peak unassigned. Peak 1011 (5.33, 9.16, 125.94 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 1.5, residual support = 16.4: HA MET 96 - HN VAL 43 4.51 +/- 0.13 100.000% *100.0000% (0.53 1.50 16.41) = 100.000% kept Distance limit 4.43 A violated in 0 structures by 0.10 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 2.64 +/- 0.30 99.852% * 97.4132% (0.97 2.96 16.41) = 99.999% kept HB VAL 70 - HN VAL 43 9.59 +/- 0.50 0.059% * 0.6123% (0.90 0.02 0.02) = 0.000% HB2 ASP- 105 - HN VAL 43 9.37 +/- 0.21 0.067% * 0.1898% (0.28 0.02 0.02) = 0.000% QG GLN 17 - HN VAL 43 13.28 +/- 0.58 0.008% * 0.5702% (0.84 0.02 0.02) = 0.000% HG2 GLU- 100 - HN VAL 43 13.24 +/- 0.63 0.008% * 0.3865% (0.57 0.02 0.02) = 0.000% HB3 ASP- 76 - HN VAL 43 14.06 +/- 0.61 0.005% * 0.3323% (0.49 0.02 0.02) = 0.000% HB2 GLU- 25 - HN VAL 43 17.84 +/- 0.24 0.001% * 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 = 4.23, residual support = 59.4: O HB VAL 43 - HN VAL 43 2.87 +/- 0.22 99.870% * 98.9781% (0.87 4.23 59.38) = 100.000% kept HB2 LYS+ 99 - HN VAL 43 9.66 +/- 0.65 0.079% * 0.4123% (0.76 0.02 0.02) = 0.000% HB ILE 89 - HN VAL 43 10.65 +/- 0.31 0.043% * 0.0945% (0.18 0.02 0.02) = 0.000% QD LYS+ 81 - HN VAL 43 16.68 +/- 0.59 0.003% * 0.4320% (0.80 0.02 0.02) = 0.000% HB3 GLN 17 - HN VAL 43 14.98 +/- 0.34 0.006% * 0.0832% (0.15 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.01 A, kept. Peak 1014 (1.37, 9.16, 125.94 ppm): 15 chemical-shift based assignments, quality = 0.778, support = 4.72, residual support = 32.6: HB VAL 42 - HN VAL 43 4.43 +/- 0.11 39.064% * 75.8779% (0.84 5.32 38.31) = 84.366% kept HG LEU 98 - HN VAL 43 4.71 +/- 1.35 42.380% * 12.0051% (0.49 1.44 0.60) = 14.481% kept HB3 ASP- 44 - HN VAL 43 6.60 +/- 0.39 4.098% * 9.4742% (0.25 2.22 15.21) = 1.105% kept QB LEU 98 - HN VAL 43 5.59 +/- 0.23 9.997% * 0.0598% (0.18 0.02 0.60) = 0.017% HB3 LEU 73 - HN VAL 43 7.75 +/- 0.44 1.593% * 0.3064% (0.90 0.02 7.90) = 0.014% HG3 LYS+ 106 - HN VAL 43 8.11 +/- 0.64 1.154% * 0.3409% (1.00 0.02 0.02) = 0.011% HB2 LEU 63 - HN VAL 43 8.05 +/- 0.57 1.207% * 0.0598% (0.18 0.02 0.02) = 0.002% QB ALA 84 - HN VAL 43 10.71 +/- 0.32 0.196% * 0.2072% (0.61 0.02 0.02) = 0.001% HB3 PRO 93 - HN VAL 43 11.46 +/- 0.47 0.141% * 0.2210% (0.65 0.02 0.02) = 0.001% HG3 LYS+ 102 - HN VAL 43 13.36 +/- 0.70 0.052% * 0.3153% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN VAL 43 13.53 +/- 0.43 0.050% * 0.2611% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN VAL 43 14.44 +/- 0.68 0.034% * 0.2853% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN VAL 43 18.42 +/- 0.51 0.008% * 0.3297% (0.97 0.02 0.02) = 0.000% QB ALA 124 - HN VAL 43 15.88 +/- 0.69 0.020% * 0.1282% (0.38 0.02 0.02) = 0.000% QB ALA 12 - HN VAL 43 19.79 +/- 1.48 0.006% * 0.1282% (0.38 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.01 A, kept. Peak 1015 (0.75, 9.16, 125.94 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 5.01, residual support = 59.4: QG1 VAL 43 - HN VAL 43 2.09 +/- 0.23 99.708% * 98.1285% (0.90 5.01 59.38) = 99.999% kept QG1 VAL 41 - HN VAL 43 6.04 +/- 0.36 0.202% * 0.3172% (0.73 0.02 1.77) = 0.001% QG2 VAL 18 - HN VAL 43 8.30 +/- 0.51 0.031% * 0.4359% (1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HN VAL 43 8.84 +/- 0.69 0.025% * 0.2650% (0.61 0.02 0.02) = 0.000% QG2 THR 46 - HN VAL 43 10.37 +/- 0.39 0.010% * 0.4330% (0.99 0.02 0.02) = 0.000% QD1 ILE 19 - HN VAL 43 10.64 +/- 0.75 0.009% * 0.3339% (0.76 0.02 0.02) = 0.000% HG LEU 31 - HN VAL 43 9.30 +/- 0.77 0.015% * 0.0865% (0.20 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 = 0.693, support = 1.97, residual support = 1.58: QG2 VAL 41 - HN VAL 43 4.17 +/- 0.51 30.226% * 88.4066% (0.73 2.29 1.77) = 84.168% kept QD2 LEU 98 - HN VAL 43 3.83 +/- 1.11 57.055% * 8.6855% (0.53 0.31 0.60) = 15.609% kept QD1 LEU 63 - HN VAL 43 5.43 +/- 0.37 7.279% * 0.4771% (0.45 0.02 0.02) = 0.109% QD2 LEU 63 - HN VAL 43 6.92 +/- 0.87 1.875% * 1.0432% (0.98 0.02 0.02) = 0.062% QD1 LEU 73 - HN VAL 43 6.23 +/- 0.49 3.225% * 0.4771% (0.45 0.02 7.90) = 0.048% QD1 LEU 80 - HN VAL 43 10.81 +/- 1.52 0.171% * 0.5599% (0.53 0.02 0.02) = 0.003% QD2 LEU 80 - HN VAL 43 10.89 +/- 0.72 0.099% * 0.1642% (0.15 0.02 0.02) = 0.001% QD2 LEU 115 - HN VAL 43 11.65 +/- 0.60 0.071% * 0.1864% (0.18 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.01 A, kept. Peak 1017 (0.37, 9.16, 125.94 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 5.14, residual support = 38.3: QG1 VAL 42 - HN VAL 43 2.77 +/- 0.29 99.792% * 99.2465% (0.97 5.14 38.31) = 100.000% kept QB ALA 64 - HN VAL 43 8.06 +/- 0.42 0.195% * 0.0792% (0.20 0.02 0.02) = 0.000% QB ALA 47 - HN VAL 43 13.00 +/- 0.11 0.011% * 0.3994% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN VAL 43 17.42 +/- 1.15 0.002% * 0.2749% (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 = 0.859, support = 0.02, residual support = 0.02: QD1 ILE 89 - HN VAL 43 6.43 +/- 0.19 41.355% * 34.1913% (0.90 0.02 0.02) = 43.864% kept QD2 LEU 31 - HN VAL 43 6.45 +/- 0.35 40.826% * 27.6841% (0.73 0.02 0.02) = 35.062% kept QG2 VAL 83 - HN VAL 43 7.48 +/- 0.64 17.819% * 38.1246% (1.00 0.02 0.02) = 21.074% kept Distance limit 3.93 A violated in 20 structures by 1.60 A, eliminated. Peak unassigned. Peak 1019 (1.83, 8.95, 126.35 ppm): 13 chemical-shift based assignments, quality = 0.939, support = 5.19, residual support = 23.0: HB VAL 41 - HN VAL 42 3.96 +/- 0.25 75.105% * 87.9647% (0.97 5.28 23.70) = 96.543% kept HB2 LEU 71 - HN VAL 42 4.88 +/- 0.27 23.329% * 10.1256% (0.22 2.64 2.29) = 3.452% kept HG12 ILE 103 - HN VAL 42 9.22 +/- 0.57 0.494% * 0.3450% (1.00 0.02 0.02) = 0.002% QB LYS+ 66 - HN VAL 42 9.98 +/- 0.39 0.312% * 0.2882% (0.84 0.02 0.02) = 0.001% QB LYS+ 102 - HN VAL 42 11.13 +/- 0.53 0.165% * 0.1177% (0.34 0.02 0.02) = 0.000% QB LYS+ 65 - HN VAL 42 11.39 +/- 0.32 0.138% * 0.0860% (0.25 0.02 0.02) = 0.000% HB3 ASP- 105 - HN VAL 42 10.73 +/- 0.34 0.196% * 0.0532% (0.15 0.02 0.02) = 0.000% HG LEU 123 - HN VAL 42 14.95 +/- 0.96 0.028% * 0.3094% (0.90 0.02 0.02) = 0.000% HB ILE 103 - HN VAL 42 11.63 +/- 0.29 0.118% * 0.0683% (0.20 0.02 0.02) = 0.000% HG3 PRO 68 - HN VAL 42 12.35 +/- 1.07 0.095% * 0.0768% (0.22 0.02 0.02) = 0.000% HG2 PRO 93 - HN VAL 42 16.88 +/- 0.46 0.013% * 0.1953% (0.57 0.02 0.02) = 0.000% HB3 PRO 52 - HN VAL 42 21.18 +/- 0.48 0.003% * 0.3094% (0.90 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN VAL 42 21.29 +/- 0.56 0.003% * 0.0604% (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 = 5.39, residual support = 86.1: O HB VAL 42 - HN VAL 42 2.49 +/- 0.13 98.104% * 96.9918% (0.98 5.39 86.06) = 99.997% kept QB LEU 98 - HN VAL 42 5.79 +/- 0.45 0.836% * 0.2078% (0.57 0.02 0.81) = 0.002% HB3 LEU 73 - HN VAL 42 6.86 +/- 0.25 0.248% * 0.3471% (0.95 0.02 2.18) = 0.001% HG LEU 98 - HN VAL 42 6.09 +/- 0.91 0.718% * 0.0497% (0.14 0.02 0.81) = 0.000% HG3 LYS+ 33 - HN VAL 42 10.44 +/- 0.65 0.021% * 0.3661% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN VAL 42 11.37 +/- 0.64 0.012% * 0.2804% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN VAL 42 9.83 +/- 0.44 0.028% * 0.1133% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN VAL 42 12.76 +/- 0.68 0.006% * 0.3597% (0.98 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN VAL 42 13.67 +/- 0.78 0.004% * 0.3387% (0.92 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN VAL 42 12.83 +/- 2.31 0.011% * 0.1020% (0.28 0.02 0.02) = 0.000% QB ALA 12 - HN VAL 42 16.67 +/- 1.61 0.002% * 0.3065% (0.84 0.02 0.02) = 0.000% QB ALA 84 - HN VAL 42 13.61 +/- 0.39 0.004% * 0.0726% (0.20 0.02 0.02) = 0.000% HB3 PRO 93 - HN VAL 42 14.72 +/- 0.46 0.003% * 0.0817% (0.22 0.02 0.02) = 0.000% HB2 LEU 80 - HN VAL 42 14.44 +/- 0.80 0.003% * 0.0643% (0.18 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN VAL 42 20.66 +/- 0.38 0.000% * 0.3183% (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 = 0.963, residual support = 1.45: QD1 LEU 40 - HN VAL 42 4.27 +/- 0.54 96.330% * 97.3470% (0.98 0.96 1.45) = 99.936% kept QD2 LEU 67 - HN VAL 42 7.87 +/- 0.65 3.572% * 1.6500% (0.80 0.02 0.02) = 0.063% QG1 VAL 108 - HN VAL 42 13.88 +/- 0.26 0.098% * 1.0030% (0.49 0.02 0.02) = 0.001% Distance limit 4.39 A violated in 0 structures by 0.13 A, kept. Peak 1022 (0.75, 8.95, 126.35 ppm): 7 chemical-shift based assignments, quality = 0.822, support = 4.64, residual support = 31.9: QG1 VAL 43 - HN VAL 42 4.12 +/- 0.19 55.006% * 48.2059% (0.90 4.10 38.31) = 56.495% kept QG1 VAL 41 - HN VAL 42 4.34 +/- 0.19 40.127% * 50.8609% (0.73 5.34 23.70) = 43.483% kept QG2 VAL 18 - HN VAL 42 7.14 +/- 0.67 2.632% * 0.2617% (1.00 0.02 0.02) = 0.015% QD1 ILE 19 - HN VAL 42 8.48 +/- 0.98 0.934% * 0.2005% (0.76 0.02 0.02) = 0.004% QD2 LEU 104 - HN VAL 42 9.04 +/- 0.65 0.540% * 0.1591% (0.61 0.02 0.02) = 0.002% HG LEU 31 - HN VAL 42 9.07 +/- 1.10 0.669% * 0.0519% (0.20 0.02 0.02) = 0.001% QG2 THR 46 - HN VAL 42 12.05 +/- 0.36 0.090% * 0.2600% (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 = 5.95, residual support = 23.7: QG2 VAL 41 - HN VAL 42 2.74 +/- 0.35 91.442% * 98.5136% (0.73 5.95 23.70) = 99.977% kept QD2 LEU 98 - HN VAL 42 4.76 +/- 0.71 4.321% * 0.2400% (0.53 0.02 0.81) = 0.012% QD1 LEU 73 - HN VAL 42 5.30 +/- 0.33 2.331% * 0.2045% (0.45 0.02 2.18) = 0.005% QD2 LEU 63 - HN VAL 42 6.66 +/- 1.13 0.798% * 0.4471% (0.98 0.02 0.02) = 0.004% QD1 LEU 63 - HN VAL 42 6.03 +/- 0.38 1.057% * 0.2045% (0.45 0.02 0.02) = 0.002% QD1 LEU 80 - HN VAL 42 12.15 +/- 1.61 0.023% * 0.2400% (0.53 0.02 0.02) = 0.000% QD2 LEU 80 - HN VAL 42 12.15 +/- 0.69 0.015% * 0.0704% (0.15 0.02 0.02) = 0.000% QD2 LEU 115 - HN VAL 42 12.79 +/- 0.57 0.012% * 0.0799% (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 = 5.47, residual support = 86.1: QG1 VAL 42 - HN VAL 42 3.74 +/- 0.07 99.976% * 99.2623% (0.87 5.47 86.06) = 100.000% kept QB ALA 47 - HN VAL 42 15.64 +/- 0.14 0.019% * 0.3200% (0.76 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN VAL 42 19.46 +/- 1.18 0.006% * 0.4178% (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 = 0.598, support = 5.32, residual support = 84.5: QG2 VAL 42 - HN VAL 42 2.84 +/- 0.29 74.093% * 94.7663% (0.61 5.39 86.06) = 98.206% kept QG2 VAL 70 - HN VAL 42 3.47 +/- 0.30 25.774% * 4.9739% (0.14 1.27 1.24) = 1.793% kept QG2 VAL 75 - HN VAL 42 8.25 +/- 0.27 0.133% * 0.2598% (0.45 0.02 0.02) = 0.000% 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 = 0.897, support = 4.37, residual support = 71.0: O HB VAL 41 - HN VAL 41 3.25 +/- 0.41 94.372% * 97.1042% (0.90 4.37 70.98) = 99.980% kept HB2 LEU 71 - HN VAL 41 5.73 +/- 0.35 3.821% * 0.3004% (0.61 0.02 2.75) = 0.013% HG12 ILE 103 - HN VAL 41 7.42 +/- 0.61 1.037% * 0.3785% (0.76 0.02 0.02) = 0.004% QB LYS+ 102 - HN VAL 41 7.75 +/- 0.72 0.681% * 0.3785% (0.76 0.02 0.02) = 0.003% QB LYS+ 66 - HN VAL 41 11.64 +/- 0.50 0.050% * 0.4909% (0.99 0.02 0.02) = 0.000% QB LYS+ 65 - HN VAL 41 14.13 +/- 0.34 0.017% * 0.3204% (0.65 0.02 0.02) = 0.000% HG LEU 123 - HN VAL 41 15.59 +/- 1.18 0.010% * 0.2411% (0.49 0.02 0.02) = 0.000% HG2 PRO 93 - HN VAL 41 19.50 +/- 0.41 0.002% * 0.4685% (0.95 0.02 0.02) = 0.000% HB3 GLN 17 - HN VAL 41 15.77 +/- 0.51 0.009% * 0.0764% (0.15 0.02 0.02) = 0.000% HB3 PRO 52 - HN VAL 41 24.00 +/- 0.49 0.001% * 0.2411% (0.49 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.05 A, kept. Peak 1027 (1.43, 9.02, 128.16 ppm): 13 chemical-shift based assignments, quality = 0.175, support = 3.88, residual support = 17.4: HG LEU 40 - HN VAL 41 3.35 +/- 0.77 97.301% * 81.0209% (0.18 3.88 17.45) = 99.945% kept HG LEU 73 - HN VAL 41 7.72 +/- 0.90 1.353% * 1.4467% (0.61 0.02 0.35) = 0.025% HB3 LEU 67 - HN VAL 41 8.89 +/- 1.16 0.679% * 2.2562% (0.95 0.02 0.02) = 0.019% HG2 LYS+ 102 - HN VAL 41 9.39 +/- 0.92 0.307% * 1.1610% (0.49 0.02 0.02) = 0.005% HD3 LYS+ 121 - HN VAL 41 12.18 +/- 2.32 0.140% * 0.8136% (0.34 0.02 0.02) = 0.001% HG12 ILE 19 - HN VAL 41 13.05 +/- 1.00 0.049% * 2.1391% (0.90 0.02 0.02) = 0.001% QG LYS+ 66 - HN VAL 41 13.16 +/- 0.69 0.053% * 1.9099% (0.80 0.02 0.02) = 0.001% QB ALA 61 - HN VAL 41 13.86 +/- 0.40 0.036% * 2.3798% (1.00 0.02 0.02) = 0.001% HG LEU 80 - HN VAL 41 15.98 +/- 0.82 0.014% * 2.3018% (0.97 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN VAL 41 13.91 +/- 0.49 0.033% * 0.7362% (0.31 0.02 0.02) = 0.000% QB ALA 110 - HN VAL 41 17.51 +/- 0.25 0.009% * 2.2562% (0.95 0.02 0.02) = 0.000% HB2 LEU 80 - HN VAL 41 16.72 +/- 0.75 0.011% * 1.1610% (0.49 0.02 0.02) = 0.000% HB3 LEU 115 - HN VAL 41 16.18 +/- 0.82 0.015% * 0.4177% (0.18 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 3 structures by 0.27 A, kept. Peak 1028 (1.28, 9.02, 128.16 ppm): 7 chemical-shift based assignments, quality = 0.853, support = 1.43, residual support = 8.62: QB ALA 34 - HN VAL 41 4.27 +/- 0.20 80.616% * 73.1589% (0.90 1.43 9.26) = 92.970% kept QG2 THR 39 - HN VAL 41 5.47 +/- 0.23 18.801% * 23.7011% (0.28 1.49 0.11) = 7.024% kept HG3 LYS+ 38 - HN VAL 41 10.28 +/- 0.59 0.456% * 0.6020% (0.53 0.02 0.02) = 0.004% QG2 ILE 56 - HN VAL 41 14.32 +/- 0.74 0.061% * 0.8309% (0.73 0.02 0.02) = 0.001% QG2 THR 23 - HN VAL 41 17.16 +/- 0.44 0.020% * 1.1341% (0.99 0.02 0.02) = 0.000% QG2 THR 77 - HN VAL 41 15.53 +/- 0.27 0.035% * 0.2548% (0.22 0.02 0.02) = 0.000% QB ALA 91 - HN VAL 41 18.77 +/- 0.62 0.012% * 0.3182% (0.28 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.04 A, kept. Peak 1029 (0.98, 9.02, 128.16 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 4.4, residual support = 17.5: QD2 LEU 40 - HN VAL 41 2.47 +/- 0.56 99.069% * 97.6943% (0.92 4.40 17.45) = 99.996% kept QD1 LEU 67 - HN VAL 41 7.24 +/- 0.99 0.354% * 0.4553% (0.95 0.02 0.02) = 0.002% QG2 ILE 103 - HN VAL 41 8.07 +/- 0.29 0.148% * 0.4771% (0.99 0.02 0.02) = 0.001% QD1 ILE 103 - HN VAL 41 7.66 +/- 0.69 0.228% * 0.2532% (0.53 0.02 0.02) = 0.001% QD2 LEU 71 - HN VAL 41 7.73 +/- 0.25 0.179% * 0.3114% (0.65 0.02 2.75) = 0.001% HG3 LYS+ 74 - HN VAL 41 14.83 +/- 1.07 0.004% * 0.4803% (1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HN VAL 41 12.50 +/- 0.86 0.009% * 0.1642% (0.34 0.02 0.02) = 0.000% HB VAL 75 - HN VAL 41 13.31 +/- 0.61 0.008% * 0.1642% (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 = 4.27, residual support = 71.0: QG1 VAL 41 - HN VAL 41 2.21 +/- 0.38 98.236% * 98.0968% (1.00 4.27 70.98) = 99.996% kept QG1 VAL 43 - HN VAL 41 5.49 +/- 0.23 0.610% * 0.4348% (0.95 0.02 1.77) = 0.003% QD2 LEU 104 - HN VAL 41 6.20 +/- 0.63 0.840% * 0.0910% (0.20 0.02 0.02) = 0.001% QD2 LEU 73 - HN VAL 41 6.35 +/- 0.84 0.235% * 0.2061% (0.45 0.02 0.35) = 0.001% HG LEU 31 - HN VAL 41 9.47 +/- 0.96 0.047% * 0.2788% (0.61 0.02 0.02) = 0.000% QG2 VAL 18 - HN VAL 41 10.60 +/- 0.67 0.013% * 0.3512% (0.76 0.02 0.02) = 0.000% QD1 ILE 19 - HN VAL 41 10.98 +/- 0.89 0.016% * 0.1419% (0.31 0.02 0.02) = 0.000% QG2 THR 46 - HN VAL 41 15.27 +/- 0.42 0.001% * 0.2973% (0.65 0.02 0.02) = 0.000% QD1 ILE 56 - HN VAL 41 15.37 +/- 0.38 0.001% * 0.1023% (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 = 0.702, support = 4.03, residual support = 65.4: QG2 VAL 41 - HN VAL 41 3.59 +/- 0.20 63.152% * 79.0211% (0.73 4.38 70.98) = 88.062% kept QD2 LEU 98 - HN VAL 41 4.05 +/- 0.48 34.446% * 19.6203% (0.53 1.50 23.96) = 11.926% kept QD2 LEU 63 - HN VAL 41 8.25 +/- 1.09 0.658% * 0.4874% (0.98 0.02 0.02) = 0.006% QD1 LEU 73 - HN VAL 41 7.04 +/- 0.40 1.152% * 0.2229% (0.45 0.02 0.35) = 0.005% QD1 LEU 63 - HN VAL 41 8.13 +/- 0.46 0.537% * 0.2229% (0.45 0.02 0.02) = 0.002% QD1 LEU 80 - HN VAL 41 14.09 +/- 1.56 0.020% * 0.2616% (0.53 0.02 0.02) = 0.000% QD2 LEU 80 - HN VAL 41 13.92 +/- 0.80 0.020% * 0.0767% (0.15 0.02 0.02) = 0.000% QD2 LEU 115 - HN VAL 41 14.52 +/- 0.53 0.015% * 0.0871% (0.18 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 = 2.72, residual support = 2.72: QG2 VAL 70 - HN VAL 41 3.81 +/- 0.28 99.479% * 98.4488% (0.18 2.72 2.72) = 99.992% kept QG2 THR 118 - HN VAL 41 9.30 +/- 0.25 0.521% * 1.5512% (0.38 0.02 0.02) = 0.008% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 1033 (4.04, 8.88, 128.13 ppm): 4 chemical-shift based assignments, quality = 0.278, support = 1.5, residual support = 32.7: HA VAL 70 - HN LEU 40 3.75 +/- 0.37 96.708% * 90.5299% (0.28 1.50 32.77) = 99.850% kept HB2 SER 37 - HN LEU 40 6.79 +/- 0.31 3.204% * 4.0076% (0.92 0.02 0.02) = 0.146% HA1 GLY 16 - HN LEU 40 12.56 +/- 1.36 0.081% * 4.2554% (0.98 0.02 0.02) = 0.004% HA GLN 116 - HN LEU 40 18.84 +/- 0.45 0.007% * 1.2071% (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 = 24.2: HB THR 39 - HN LEU 40 3.85 +/- 0.10 95.630% * 95.0579% (0.41 3.99 24.17) = 99.984% kept HB3 SER 37 - HN LEU 40 6.49 +/- 0.14 4.243% * 0.3225% (0.28 0.02 0.02) = 0.015% HA GLN 30 - HN LEU 40 12.46 +/- 0.44 0.086% * 1.0972% (0.95 0.02 0.02) = 0.001% QB SER 13 - HN LEU 40 16.18 +/- 2.64 0.034% * 0.5200% (0.45 0.02 0.02) = 0.000% HB3 SER 82 - HN LEU 40 23.13 +/- 0.91 0.002% * 0.8864% (0.76 0.02 0.02) = 0.000% HB2 CYS 53 - HN LEU 40 23.93 +/- 0.68 0.002% * 0.6567% (0.57 0.02 0.02) = 0.000% HA ILE 89 - HN LEU 40 21.82 +/- 0.33 0.003% * 0.3225% (0.28 0.02 0.02) = 0.000% HD3 PRO 52 - HN LEU 40 28.60 +/- 0.52 0.001% * 1.1369% (0.98 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 = 0.842, residual support = 15.4: QE LYS+ 99 - HN LEU 40 3.70 +/- 0.54 99.037% * 87.6737% (0.57 0.84 15.40) = 99.981% kept HB2 PHE 97 - HN LEU 40 10.64 +/- 0.55 0.228% * 3.5513% (0.97 0.02 1.37) = 0.009% QE LYS+ 38 - HN LEU 40 9.32 +/- 0.44 0.565% * 1.1358% (0.31 0.02 0.02) = 0.007% QE LYS+ 102 - HN LEU 40 11.94 +/- 0.87 0.114% * 0.5678% (0.15 0.02 0.02) = 0.001% HB3 TRP 27 - HN LEU 40 17.00 +/- 0.41 0.013% * 3.6070% (0.98 0.02 0.02) = 0.001% QE LYS+ 106 - HN LEU 40 15.50 +/- 0.93 0.023% * 2.0834% (0.57 0.02 0.02) = 0.001% HB3 PHE 60 - HN LEU 40 15.87 +/- 0.56 0.020% * 1.3811% (0.38 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.01 A, kept. Peak 1036 (1.93, 8.88, 128.13 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 5.07, residual support = 97.0: O HB2 LEU 40 - HN LEU 40 2.28 +/- 0.19 99.993% * 98.9126% (0.97 5.07 97.02) = 100.000% kept HB3 MET 96 - HN LEU 40 14.06 +/- 0.32 0.002% * 0.3733% (0.92 0.02 0.02) = 0.000% HB VAL 18 - HN LEU 40 13.28 +/- 1.38 0.003% * 0.0900% (0.22 0.02 0.02) = 0.000% HB3 GLU- 14 - HN LEU 40 16.33 +/- 1.41 0.001% * 0.2616% (0.65 0.02 0.02) = 0.000% HG3 MET 11 - HN LEU 40 20.73 +/- 3.99 0.001% * 0.1813% (0.45 0.02 0.02) = 0.000% HB3 ARG+ 54 - HN LEU 40 27.60 +/- 0.70 0.000% * 0.1813% (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 = 0.641, support = 4.85, residual support = 97.0: O HB3 LEU 40 - HN LEU 40 2.64 +/- 0.22 93.418% * 34.4204% (0.61 4.73 97.02) = 89.064% kept HG LEU 40 - HN LEU 40 4.30 +/- 0.18 6.133% * 64.3742% (0.92 5.81 97.02) = 10.935% kept HG LEU 67 - HN LEU 40 8.68 +/- 1.36 0.134% * 0.2353% (0.98 0.02 0.02) = 0.001% HB3 LEU 67 - HN LEU 40 7.56 +/- 1.19 0.243% * 0.0370% (0.15 0.02 0.02) = 0.000% HG LEU 73 - HN LEU 40 10.21 +/- 0.81 0.036% * 0.1076% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN LEU 40 11.29 +/- 1.28 0.022% * 0.1359% (0.57 0.02 0.02) = 0.000% QB ALA 120 - HN LEU 40 14.26 +/- 0.57 0.004% * 0.2005% (0.84 0.02 0.02) = 0.000% QG LYS+ 66 - HN LEU 40 12.68 +/- 0.82 0.009% * 0.0668% (0.28 0.02 0.02) = 0.000% HB3 LEU 115 - HN LEU 40 18.57 +/- 0.78 0.001% * 0.2216% (0.92 0.02 0.02) = 0.000% HG LEU 115 - HN LEU 40 19.72 +/- 1.13 0.001% * 0.2005% (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 = 0.286, support = 3.75, residual support = 23.9: QG2 THR 39 - HN LEU 40 2.29 +/- 0.32 99.083% * 39.9917% (0.28 3.78 24.17) = 98.750% kept QB ALA 34 - HN LEU 40 5.20 +/- 0.29 0.866% * 57.9198% (0.90 1.70 0.02) = 1.250% kept HG3 LYS+ 38 - HN LEU 40 8.60 +/- 0.18 0.049% * 0.4004% (0.53 0.02 0.02) = 0.000% QG2 ILE 56 - HN LEU 40 16.83 +/- 0.63 0.001% * 0.5527% (0.73 0.02 0.02) = 0.000% QG2 THR 23 - HN LEU 40 19.48 +/- 0.47 0.000% * 0.7543% (0.99 0.02 0.02) = 0.000% QG2 THR 77 - HN LEU 40 18.93 +/- 0.27 0.000% * 0.1694% (0.22 0.02 0.02) = 0.000% QB ALA 91 - HN LEU 40 22.39 +/- 0.62 0.000% * 0.2116% (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 = 0.846, support = 1.44, residual support = 30.4: QG1 VAL 70 - HN LEU 40 3.69 +/- 0.87 86.752% * 62.6680% (0.84 1.50 32.77) = 92.634% kept QD1 LEU 71 - HN LEU 40 6.23 +/- 1.20 12.533% * 34.4521% (0.98 0.70 0.02) = 7.357% kept HB3 LEU 104 - HN LEU 40 10.33 +/- 0.46 0.221% * 0.9235% (0.92 0.02 0.02) = 0.003% QD1 LEU 123 - HN LEU 40 11.18 +/- 1.22 0.144% * 0.9806% (0.98 0.02 0.02) = 0.002% QG1 VAL 18 - HN LEU 40 10.76 +/- 0.44 0.177% * 0.7264% (0.73 0.02 0.02) = 0.002% HB3 LEU 63 - HN LEU 40 10.80 +/- 0.77 0.173% * 0.2494% (0.25 0.02 0.02) = 0.001% Distance limit 3.99 A violated in 0 structures by 0.08 A, kept. Peak 1040 (0.97, 8.88, 128.13 ppm): 7 chemical-shift based assignments, quality = 0.532, support = 4.82, residual support = 95.7: QD2 LEU 40 - HN LEU 40 4.15 +/- 0.18 89.376% * 77.0454% (0.53 4.87 97.02) = 98.679% kept QD2 LEU 71 - HN LEU 40 6.96 +/- 0.44 4.346% * 20.7054% (0.98 0.70 0.02) = 1.290% kept QD1 LEU 67 - HN LEU 40 6.92 +/- 0.94 5.623% * 0.3404% (0.57 0.02 0.02) = 0.027% QD1 ILE 103 - HN LEU 40 11.20 +/- 0.79 0.274% * 0.5550% (0.92 0.02 0.02) = 0.002% QG2 ILE 103 - HN LEU 40 11.22 +/- 0.46 0.254% * 0.4130% (0.69 0.02 0.02) = 0.002% QG2 ILE 119 - HN LEU 40 12.88 +/- 0.77 0.108% * 0.4595% (0.76 0.02 0.02) = 0.001% HG3 LYS+ 74 - HN LEU 40 17.40 +/- 1.23 0.019% * 0.4814% (0.80 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.08 A, kept. Peak 1041 (0.20, 8.88, 128.13 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 5.96, residual support = 32.8: QG2 VAL 70 - HN LEU 40 3.25 +/- 0.32 100.000% *100.0000% (0.57 5.96 32.77) = 100.000% kept Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 1042 (4.11, 7.75, 114.55 ppm): 7 chemical-shift based assignments, quality = 0.251, support = 1.87, residual support = 7.41: HA ALA 34 - HN THR 39 3.07 +/- 0.29 98.591% * 20.5354% (0.22 1.87 7.79) = 95.065% kept HA GLU- 36 - HN THR 39 6.41 +/- 0.09 1.382% * 76.0379% (0.80 1.93 0.02) = 4.934% kept HA ASN 28 - HN THR 39 12.63 +/- 0.33 0.022% * 0.3701% (0.38 0.02 0.02) = 0.000% HA ALA 124 - HN THR 39 17.90 +/- 1.33 0.003% * 0.9516% (0.97 0.02 0.02) = 0.000% HA LYS+ 81 - HN THR 39 24.32 +/- 0.38 0.000% * 0.8843% (0.90 0.02 0.02) = 0.000% HA LEU 115 - HN THR 39 21.48 +/- 0.48 0.001% * 0.3363% (0.34 0.02 0.02) = 0.000% HA ARG+ 54 - HN THR 39 28.60 +/- 0.66 0.000% * 0.8843% (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 = 0.86, support = 2.46, residual support = 6.2: HA SER 37 - HN THR 39 4.14 +/- 0.03 84.651% * 49.3641% (0.90 2.34 3.09) = 85.213% kept HA LEU 40 - HN THR 39 5.52 +/- 0.08 14.967% * 48.4449% (0.65 3.18 24.17) = 14.785% kept HA GLU- 15 - HN THR 39 13.14 +/- 1.01 0.094% * 0.3931% (0.84 0.02 0.02) = 0.001% HA VAL 42 - HN THR 39 11.11 +/- 0.15 0.226% * 0.1606% (0.34 0.02 0.02) = 0.001% HA GLN 17 - HN THR 39 15.76 +/- 0.59 0.028% * 0.4221% (0.90 0.02 0.02) = 0.000% HA SER 13 - HN THR 39 16.83 +/- 2.46 0.029% * 0.3931% (0.84 0.02 0.02) = 0.000% HA THR 46 - HN THR 39 23.50 +/- 0.16 0.003% * 0.4452% (0.95 0.02 0.02) = 0.000% HA PRO 58 - HN THR 39 23.02 +/- 0.47 0.003% * 0.3769% (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 = 0.377, support = 3.04, residual support = 27.0: O HB THR 39 - HN THR 39 2.57 +/- 0.10 51.673% * 70.0106% (0.41 3.44 35.31) = 74.193% kept HB3 SER 37 - HN THR 39 2.60 +/- 0.18 48.309% * 26.0475% (0.28 1.89 3.09) = 25.807% kept HA GLN 30 - HN THR 39 10.08 +/- 0.36 0.015% * 0.9362% (0.95 0.02 0.02) = 0.000% QB SER 13 - HN THR 39 15.66 +/- 3.08 0.003% * 0.4437% (0.45 0.02 0.02) = 0.000% HB3 SER 82 - HN THR 39 22.26 +/- 0.86 0.000% * 0.7564% (0.76 0.02 0.02) = 0.000% HA ILE 89 - HN THR 39 23.29 +/- 0.29 0.000% * 0.2752% (0.28 0.02 0.02) = 0.000% HB2 CYS 53 - HN THR 39 26.51 +/- 0.62 0.000% * 0.5603% (0.57 0.02 0.02) = 0.000% HD3 PRO 52 - HN THR 39 31.19 +/- 0.44 0.000% * 0.9701% (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 = 0.726, support = 3.24, residual support = 21.7: QG2 THR 39 - HN THR 39 3.60 +/- 0.35 55.417% * 19.8403% (0.49 3.32 35.31) = 45.581% kept QB ALA 34 - HN THR 39 3.90 +/- 0.17 37.321% * 24.5157% (1.00 2.00 7.79) = 37.931% kept HG3 LYS+ 38 - HN THR 39 5.12 +/- 0.22 7.227% * 55.0359% (0.76 5.86 15.95) = 16.489% kept HG13 ILE 19 - HN THR 39 13.11 +/- 1.12 0.029% * 0.0486% (0.20 0.02 0.02) = 0.000% QG2 THR 23 - HN THR 39 18.35 +/- 0.48 0.003% * 0.2131% (0.87 0.02 0.02) = 0.000% QG2 ILE 56 - HN THR 39 19.41 +/- 0.76 0.002% * 0.2268% (0.92 0.02 0.02) = 0.000% QB ALA 91 - HN THR 39 23.87 +/- 0.54 0.001% * 0.1196% (0.49 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.01 A, kept. Peak 1046 (3.79, 7.88, 117.58 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 6.07, residual support = 208.4: O HA LYS+ 38 - HN LYS+ 38 2.21 +/- 0.00 98.862% * 99.2577% (0.80 6.07 208.43) = 99.997% kept HA GLU- 100 - HN LYS+ 38 4.77 +/- 0.43 1.138% * 0.2311% (0.57 0.02 0.02) = 0.003% HA VAL 83 - HN LYS+ 38 19.32 +/- 0.42 0.000% * 0.2147% (0.53 0.02 0.02) = 0.000% HA VAL 24 - HN LYS+ 38 18.19 +/- 0.21 0.000% * 0.1135% (0.28 0.02 0.02) = 0.000% HD2 PRO 58 - HN LYS+ 38 27.90 +/- 0.31 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 = 5.07, residual support = 208.4: O HB2 LYS+ 38 - HN LYS+ 38 3.53 +/- 0.06 99.861% * 99.0694% (1.00 5.07 208.43) = 100.000% kept HB VAL 70 - HN LYS+ 38 11.87 +/- 0.60 0.076% * 0.0773% (0.20 0.02 0.02) = 0.000% HG3 GLU- 29 - HN LYS+ 38 15.00 +/- 0.44 0.017% * 0.2837% (0.73 0.02 0.02) = 0.000% HB3 GLU- 29 - HN LYS+ 38 13.58 +/- 0.43 0.032% * 0.1333% (0.34 0.02 0.02) = 0.000% QG GLN 17 - HN LYS+ 38 16.72 +/- 1.14 0.010% * 0.0974% (0.25 0.02 0.02) = 0.000% HB2 GLU- 25 - HN LYS+ 38 18.96 +/- 0.45 0.004% * 0.1333% (0.34 0.02 0.02) = 0.000% HB2 GLN 90 - HN LYS+ 38 28.32 +/- 0.52 0.000% * 0.2056% (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 = 208.4: O HB3 LYS+ 38 - HN LYS+ 38 3.98 +/- 0.03 95.315% * 97.9177% (0.90 5.20 208.43) = 99.995% kept QB LYS+ 33 - HN LYS+ 38 6.72 +/- 0.42 4.473% * 0.0830% (0.20 0.02 0.02) = 0.004% HB3 GLN 30 - HN LYS+ 38 11.55 +/- 0.41 0.165% * 0.4159% (0.99 0.02 0.02) = 0.001% HG3 MET 11 - HN LYS+ 38 20.14 +/- 4.64 0.029% * 0.0934% (0.22 0.02 0.02) = 0.000% QB LYS+ 106 - HN LYS+ 38 17.60 +/- 0.38 0.013% * 0.1431% (0.34 0.02 0.02) = 0.000% HB3 PRO 58 - HN LYS+ 38 26.48 +/- 0.40 0.001% * 0.3763% (0.90 0.02 0.02) = 0.000% HB ILE 56 - HN LYS+ 38 27.15 +/- 0.45 0.001% * 0.3206% (0.76 0.02 0.02) = 0.000% QB LYS+ 81 - HN LYS+ 38 23.68 +/- 0.38 0.002% * 0.1295% (0.31 0.02 0.02) = 0.000% HB2 MET 92 - HN LYS+ 38 29.26 +/- 0.64 0.001% * 0.4159% (0.99 0.02 0.02) = 0.000% HB3 GLN 90 - HN LYS+ 38 27.05 +/- 0.86 0.001% * 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 = 208.4: HG2 LYS+ 38 - HN LYS+ 38 2.71 +/- 0.17 99.848% * 98.4015% (0.65 5.85 208.43) = 100.000% kept HG2 LYS+ 99 - HN LYS+ 38 8.61 +/- 0.52 0.102% * 0.2737% (0.53 0.02 0.02) = 0.000% HB2 LEU 31 - HN LYS+ 38 9.79 +/- 0.21 0.048% * 0.1158% (0.22 0.02 0.02) = 0.000% QB ALA 88 - HN LYS+ 38 20.80 +/- 0.31 0.001% * 0.4921% (0.95 0.02 0.02) = 0.000% QG2 THR 77 - HN LYS+ 38 20.95 +/- 0.30 0.000% * 0.4921% (0.95 0.02 0.02) = 0.000% QG2 THR 23 - HN LYS+ 38 18.51 +/- 0.49 0.001% * 0.0803% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN LYS+ 38 29.33 +/- 0.46 0.000% * 0.1446% (0.28 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 1051 (3.87, 7.91, 112.05 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 3.42, residual support = 25.2: O HB3 SER 37 - HN SER 37 2.56 +/- 0.24 97.280% * 97.1893% (0.99 3.42 25.18) = 99.984% kept HB THR 39 - HN SER 37 4.97 +/- 0.25 2.644% * 0.5685% (0.99 0.02 3.09) = 0.016% HA GLN 30 - HN SER 37 8.69 +/- 0.36 0.070% * 0.1135% (0.20 0.02 0.02) = 0.000% QB SER 13 - HN SER 37 15.56 +/- 3.26 0.006% * 0.5622% (0.98 0.02 0.02) = 0.000% HB3 SER 82 - HN SER 37 21.62 +/- 0.90 0.000% * 0.4384% (0.76 0.02 0.02) = 0.000% HB THR 118 - HN SER 37 22.69 +/- 0.34 0.000% * 0.4165% (0.73 0.02 0.02) = 0.000% HA ILE 89 - HN SER 37 24.32 +/- 0.33 0.000% * 0.5685% (0.99 0.02 0.02) = 0.000% HD3 PRO 52 - HN SER 37 32.76 +/- 0.45 0.000% * 0.1430% (0.25 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 1052 (2.15, 7.91, 112.05 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.72, residual support = 19.1: QB GLU- 36 - HN SER 37 3.38 +/- 0.22 99.605% * 98.3045% (1.00 3.72 19.11) = 99.999% kept HG3 GLU- 100 - HN SER 37 9.10 +/- 0.51 0.310% * 0.0926% (0.18 0.02 0.02) = 0.000% HB3 GLU- 29 - HN SER 37 11.94 +/- 0.58 0.057% * 0.4585% (0.87 0.02 0.02) = 0.000% HG3 GLU- 29 - HN SER 37 13.50 +/- 0.36 0.026% * 0.2573% (0.49 0.02 0.02) = 0.000% HB3 GLU- 79 - HN SER 37 22.68 +/- 0.64 0.001% * 0.5239% (0.99 0.02 0.02) = 0.000% HB2 GLN 90 - HN SER 37 28.18 +/- 0.60 0.000% * 0.3631% (0.69 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.05 A, kept. Peak 1053 (1.30, 7.91, 112.05 ppm): 5 chemical-shift based assignments, quality = 0.375, support = 4.13, residual support = 8.51: HG2 LYS+ 38 - HN SER 37 4.53 +/- 0.08 99.159% * 97.0708% (0.38 4.13 8.51) = 99.997% kept HG2 LYS+ 99 - HN SER 37 10.25 +/- 0.55 0.789% * 0.3486% (0.28 0.02 0.02) = 0.003% QG2 THR 77 - HN SER 37 20.70 +/- 0.30 0.011% * 1.2426% (0.99 0.02 0.02) = 0.000% QG2 THR 23 - HN SER 37 17.38 +/- 0.48 0.032% * 0.4276% (0.34 0.02 0.02) = 0.000% QB ALA 88 - HN SER 37 21.17 +/- 0.31 0.010% * 0.9104% (0.73 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.12 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 3.48 +/- 0.06 91.684% * 97.9497% (0.65 6.05 45.64) = 99.960% kept QE LYS+ 33 - HN GLU- 36 5.56 +/- 0.73 8.193% * 0.4340% (0.87 0.02 0.02) = 0.040% HB2 ASN 28 - HN GLU- 36 10.61 +/- 0.20 0.115% * 0.4733% (0.95 0.02 0.02) = 0.001% HB2 ASP- 86 - HN GLU- 36 17.87 +/- 0.39 0.005% * 0.4733% (0.95 0.02 0.02) = 0.000% QE LYS+ 65 - HN GLU- 36 20.46 +/- 1.49 0.003% * 0.4992% (1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HN GLU- 36 26.00 +/- 0.38 0.001% * 0.1707% (0.34 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 1055 (2.47, 7.76, 119.36 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 4.85, residual support = 82.9: HG2 GLU- 36 - HN GLU- 36 3.31 +/- 0.49 99.988% * 99.4346% (0.97 4.85 82.91) = 100.000% kept HG3 MET 96 - HN GLU- 36 15.91 +/- 0.80 0.011% * 0.3403% (0.80 0.02 0.02) = 0.000% HB3 ASP- 62 - HN GLU- 36 23.73 +/- 0.66 0.001% * 0.1595% (0.38 0.02 0.02) = 0.000% HG3 GLN 116 - HN GLU- 36 30.75 +/- 0.53 0.000% * 0.0656% (0.15 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.05 A, kept. Peak 1056 (2.14, 7.76, 119.36 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 7.31, residual support = 82.9: O QB GLU- 36 - HN GLU- 36 2.11 +/- 0.08 99.980% * 99.1708% (0.90 7.31 82.91) = 100.000% kept HB3 GLU- 29 - HN GLU- 36 10.31 +/- 0.50 0.008% * 0.1834% (0.61 0.02 0.02) = 0.000% HG3 GLU- 100 - HN GLU- 36 10.36 +/- 0.53 0.008% * 0.1135% (0.38 0.02 0.02) = 0.000% HG3 GLU- 29 - HN GLU- 36 11.57 +/- 0.49 0.004% * 0.0754% (0.25 0.02 0.02) = 0.000% HB3 GLU- 79 - HN GLU- 36 21.47 +/- 0.61 0.000% * 0.2860% (0.95 0.02 0.02) = 0.000% HB VAL 24 - HN GLU- 36 17.36 +/- 0.27 0.000% * 0.0467% (0.15 0.02 0.02) = 0.000% HB2 GLN 90 - HN GLU- 36 27.20 +/- 0.61 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 = 4.85, residual support = 82.9: HG3 GLU- 36 - HN GLU- 36 3.98 +/- 0.06 99.684% * 97.3209% (0.65 4.85 82.91) = 99.999% kept QG GLU- 15 - HN GLU- 36 12.47 +/- 1.66 0.150% * 0.2782% (0.45 0.02 0.02) = 0.000% QB MET 11 - HN GLU- 36 17.08 +/- 3.83 0.063% * 0.5566% (0.90 0.02 0.02) = 0.000% QG GLU- 14 - HN GLU- 36 15.02 +/- 1.37 0.042% * 0.1915% (0.31 0.02 0.02) = 0.000% HB3 PHE 72 - HN GLU- 36 14.68 +/- 0.42 0.041% * 0.1547% (0.25 0.02 0.02) = 0.000% HB2 ASP- 44 - HN GLU- 36 18.34 +/- 0.30 0.011% * 0.2117% (0.34 0.02 0.02) = 0.000% HB2 GLU- 79 - HN GLU- 36 22.14 +/- 0.64 0.003% * 0.3021% (0.49 0.02 0.02) = 0.000% QG GLU- 114 - HN GLU- 36 24.31 +/- 0.77 0.002% * 0.3513% (0.57 0.02 0.02) = 0.000% QG GLN 90 - HN GLU- 36 22.96 +/- 0.84 0.003% * 0.1228% (0.20 0.02 0.02) = 0.000% HG2 MET 92 - HN GLU- 36 30.40 +/- 0.48 0.001% * 0.4015% (0.65 0.02 0.02) = 0.000% HG2 PRO 52 - HN GLU- 36 30.34 +/- 0.58 0.001% * 0.1087% (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 = 0.255, support = 0.02, residual support = 0.02: HA2 GLY 101 - HD22 ASN 35 5.37 +/- 2.03 93.921% * 14.8773% (0.20 0.02 0.02) = 84.377% kept HB2 TRP 27 - HD22 ASN 35 12.29 +/- 1.19 6.040% * 42.5614% (0.57 0.02 0.02) = 15.524% kept HD2 PRO 93 - HD22 ASN 35 26.33 +/- 1.18 0.038% * 42.5614% (0.57 0.02 0.02) = 0.099% Distance limit 4.70 A violated in 5 structures by 0.81 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1059 (2.94, 6.53, 110.12 ppm): 6 chemical-shift based assignments, quality = 0.764, support = 3.58, residual support = 54.1: O HB2 ASN 35 - HD22 ASN 35 3.65 +/- 0.18 99.259% * 97.2752% (0.76 3.59 54.06) = 99.995% kept HB2 ASN 28 - HD22 ASN 35 9.69 +/- 0.95 0.401% * 0.6160% (0.87 0.02 0.02) = 0.003% QE LYS+ 33 - HD22 ASN 35 10.11 +/- 0.95 0.289% * 0.5427% (0.76 0.02 0.65) = 0.002% HB2 ASP- 86 - HD22 ASN 35 13.77 +/- 1.21 0.048% * 0.7038% (0.99 0.02 0.02) = 0.000% QE LYS+ 65 - HD22 ASN 35 22.77 +/- 1.37 0.002% * 0.6853% (0.96 0.02 0.02) = 0.000% HB2 ASP- 78 - HD22 ASN 35 24.90 +/- 1.37 0.001% * 0.1771% (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 = 1.67, residual support = 6.9: HA GLN 32 - HD21 ASN 35 3.53 +/- 0.67 97.852% * 90.8921% (0.76 1.67 6.90) = 99.975% kept HA LYS+ 33 - HD21 ASN 35 7.29 +/- 0.54 1.558% * 0.9783% (0.69 0.02 0.65) = 0.017% HA GLU- 29 - HD21 ASN 35 8.71 +/- 0.70 0.518% * 1.1896% (0.83 0.02 0.02) = 0.007% HA VAL 70 - HD21 ASN 35 13.76 +/- 0.96 0.044% * 0.5345% (0.38 0.02 0.02) = 0.000% HB2 SER 82 - HD21 ASN 35 16.82 +/- 1.37 0.013% * 1.3147% (0.92 0.02 0.02) = 0.000% HA VAL 18 - HD21 ASN 35 17.18 +/- 1.04 0.010% * 1.2354% (0.87 0.02 0.02) = 0.000% HA ALA 88 - HD21 ASN 35 20.47 +/- 0.73 0.004% * 1.1404% (0.80 0.02 0.02) = 0.000% HA SER 48 - HD21 ASN 35 28.36 +/- 1.16 0.001% * 1.3744% (0.96 0.02 0.02) = 0.000% HA GLN 116 - HD21 ASN 35 27.35 +/- 1.00 0.001% * 0.5345% (0.38 0.02 0.02) = 0.000% HD2 PRO 52 - HD21 ASN 35 29.75 +/- 1.05 0.000% * 0.8063% (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 = 3.58, residual support = 54.1: O HB2 ASN 35 - HD21 ASN 35 2.56 +/- 0.39 99.760% * 96.3144% (0.61 3.59 54.06) = 99.998% kept HB2 ASN 28 - HD21 ASN 35 8.76 +/- 0.66 0.121% * 0.8549% (0.96 0.02 0.02) = 0.001% QE LYS+ 33 - HD21 ASN 35 9.02 +/- 1.13 0.112% * 0.7945% (0.90 0.02 0.65) = 0.001% HB2 ASP- 86 - HD21 ASN 35 14.23 +/- 0.76 0.006% * 0.8178% (0.92 0.02 0.02) = 0.000% QE LYS+ 65 - HD21 ASN 35 22.50 +/- 1.51 0.000% * 0.8859% (1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HD21 ASN 35 24.65 +/- 0.92 0.000% * 0.3325% (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 = 0.667, support = 3.97, residual support = 39.7: O HA GLN 32 - HN GLN 32 2.72 +/- 0.02 85.505% * 35.0073% (0.65 4.13 42.99) = 91.526% kept HA GLU- 29 - HN GLN 32 3.74 +/- 0.15 12.899% * 15.5925% (0.92 1.29 0.11) = 6.150% kept HA LYS+ 33 - HN GLN 32 5.30 +/- 0.03 1.580% * 48.1087% (0.80 4.59 13.11) = 2.324% kept HA VAL 18 - HN GLN 32 13.98 +/- 0.49 0.005% * 0.2477% (0.95 0.02 0.02) = 0.000% HB2 SER 82 - HN GLN 32 14.81 +/- 1.19 0.004% * 0.2567% (0.98 0.02 0.02) = 0.000% HA VAL 70 - HN GLN 32 13.19 +/- 0.48 0.007% * 0.1275% (0.49 0.02 0.02) = 0.000% HA ALA 88 - HN GLN 32 20.07 +/- 0.44 0.001% * 0.1799% (0.69 0.02 0.02) = 0.000% HA SER 48 - HN GLN 32 24.97 +/- 0.40 0.000% * 0.2349% (0.90 0.02 0.02) = 0.000% HA GLN 116 - HN GLN 32 27.17 +/- 0.61 0.000% * 0.1275% (0.49 0.02 0.02) = 0.000% HD2 PRO 52 - HN GLN 32 27.53 +/- 0.38 0.000% * 0.1174% (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 = 5.83, residual support = 158.7: O HA LYS+ 33 - HN LYS+ 33 2.85 +/- 0.02 96.382% * 98.0792% (0.87 5.83 158.74) = 99.989% kept HA GLU- 29 - HN LYS+ 33 5.03 +/- 0.30 3.385% * 0.2816% (0.73 0.02 0.02) = 0.010% HB2 SER 37 - HN LYS+ 33 8.20 +/- 0.52 0.190% * 0.1887% (0.49 0.02 0.02) = 0.000% HA VAL 70 - HN LYS+ 33 11.33 +/- 0.48 0.025% * 0.3878% (1.00 0.02 0.02) = 0.000% HA VAL 18 - HN LYS+ 33 12.82 +/- 0.41 0.012% * 0.2664% (0.69 0.02 0.02) = 0.000% HB2 SER 82 - HN LYS+ 33 17.22 +/- 1.18 0.002% * 0.2352% (0.61 0.02 0.02) = 0.000% HA1 GLY 16 - HN LYS+ 33 16.26 +/- 0.87 0.003% * 0.0767% (0.20 0.02 0.02) = 0.000% HA GLN 116 - HN LYS+ 33 26.65 +/- 0.57 0.000% * 0.3878% (1.00 0.02 0.02) = 0.000% HA SER 48 - HN LYS+ 33 25.83 +/- 0.33 0.000% * 0.0967% (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 = 0.629, support = 2.33, residual support = 10.5: HA THR 26 - HN GLU- 29 3.28 +/- 0.13 50.273% * 40.4936% (0.95 1.01 1.88) = 58.116% kept O HA ASN 28 - HN GLU- 29 3.62 +/- 0.02 27.502% * 37.3821% (0.18 5.04 31.86) = 29.350% kept HA GLU- 25 - HN GLU- 29 3.80 +/- 0.22 22.167% * 19.8061% (0.22 2.10 0.29) = 12.534% kept HA ALA 34 - HN GLU- 29 11.24 +/- 0.18 0.031% * 0.2613% (0.31 0.02 0.02) = 0.000% HA ILE 19 - HN GLU- 29 12.52 +/- 0.46 0.016% * 0.3480% (0.41 0.02 0.02) = 0.000% HA1 GLY 101 - HN GLU- 29 13.81 +/- 1.72 0.011% * 0.4121% (0.49 0.02 0.02) = 0.000% HA CYS 53 - HN GLU- 29 24.46 +/- 0.40 0.000% * 0.5815% (0.69 0.02 0.02) = 0.000% HA GLU- 114 - HN GLU- 29 28.84 +/- 0.33 0.000% * 0.5477% (0.65 0.02 0.02) = 0.000% HA LEU 115 - HN GLU- 29 25.46 +/- 0.40 0.000% * 0.1675% (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 = 3.43, residual support = 90.8: O HB2 ASN 28 - HD22 ASN 28 3.41 +/- 0.03 99.363% * 97.7112% (0.95 3.43 90.83) = 99.997% kept HB2 ASP- 86 - HD22 ASN 28 9.01 +/- 0.46 0.311% * 0.5699% (0.95 0.02 0.02) = 0.002% QE LYS+ 33 - HD22 ASN 28 10.91 +/- 1.51 0.145% * 0.5226% (0.87 0.02 0.02) = 0.001% HB2 ASN 35 - HD22 ASN 28 10.10 +/- 0.83 0.170% * 0.3897% (0.65 0.02 0.02) = 0.001% HB2 ASP- 78 - HD22 ASN 28 16.14 +/- 0.32 0.009% * 0.2055% (0.34 0.02 0.02) = 0.000% QE LYS+ 65 - HD22 ASN 28 20.78 +/- 1.42 0.002% * 0.6011% (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 = 4.53, residual support = 162.4: O HG2 GLN 30 - HE21 GLN 30 3.73 +/- 0.15 99.786% * 99.2697% (0.61 4.53 162.41) = 99.999% kept HB3 ASN 28 - HE21 GLN 30 10.96 +/- 0.73 0.202% * 0.6037% (0.84 0.02 7.60) = 0.001% QE LYS+ 121 - HE21 GLN 30 18.36 +/- 2.91 0.012% * 0.1266% (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 = 162.4: O HG2 GLN 30 - HE22 GLN 30 2.84 +/- 0.42 99.902% * 99.2052% (0.61 4.16 162.41) = 99.999% kept HB3 ASN 28 - HE22 GLN 30 9.66 +/- 0.52 0.093% * 0.6570% (0.84 0.02 7.60) = 0.001% QE LYS+ 121 - HE22 GLN 30 18.15 +/- 2.85 0.005% * 0.1378% (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 = 3.23, residual support = 90.8: O HB3 ASN 28 - HD22 ASN 28 3.10 +/- 0.06 99.064% * 98.5734% (0.90 3.23 90.83) = 99.994% kept HG2 GLN 30 - HD22 ASN 28 6.95 +/- 0.53 0.933% * 0.6781% (1.00 0.02 7.60) = 0.006% QE LYS+ 121 - HD22 ASN 28 20.70 +/- 2.43 0.001% * 0.4935% (0.73 0.02 0.02) = 0.000% HB3 HIS 122 - HD22 ASN 28 21.55 +/- 1.19 0.001% * 0.2551% (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 = 1.29, residual support = 13.1: QG2 VAL 24 - HD22 ASN 28 3.72 +/- 0.09 99.987% * 97.3593% (0.97 1.29 13.09) = 100.000% kept HG LEU 63 - HD22 ASN 28 19.95 +/- 0.78 0.004% * 1.3546% (0.87 0.02 0.02) = 0.000% QG1 VAL 107 - HD22 ASN 28 18.09 +/- 0.45 0.008% * 0.5861% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 112 - HD22 ASN 28 28.67 +/- 1.22 0.001% * 0.7001% (0.45 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.03 A, kept. Peak 1070 (4.01, 8.29, 121.00 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 6.23, residual support = 92.4: O HA GLU- 29 - HN GLU- 29 2.71 +/- 0.01 99.612% * 97.9379% (0.84 6.23 92.39) = 99.999% kept HA LYS+ 33 - HN GLU- 29 9.09 +/- 0.33 0.072% * 0.3560% (0.95 0.02 0.02) = 0.000% HA GLN 32 - HN GLU- 29 7.20 +/- 0.23 0.289% * 0.0581% (0.15 0.02 0.11) = 0.000% HB2 SER 82 - HN GLU- 29 12.11 +/- 1.04 0.015% * 0.2733% (0.73 0.02 0.02) = 0.000% HA VAL 18 - HN GLU- 29 14.52 +/- 0.47 0.004% * 0.3014% (0.80 0.02 0.02) = 0.000% HA VAL 70 - HN GLU- 29 16.38 +/- 0.53 0.002% * 0.3689% (0.98 0.02 0.02) = 0.000% HB2 SER 37 - HN GLU- 29 14.72 +/- 0.53 0.004% * 0.1413% (0.38 0.02 0.02) = 0.000% HA ALA 88 - HN GLU- 29 19.14 +/- 0.35 0.001% * 0.0659% (0.18 0.02 0.02) = 0.000% HA SER 48 - HN GLU- 29 22.46 +/- 0.41 0.000% * 0.1284% (0.34 0.02 0.02) = 0.000% HA GLN 116 - HN GLU- 29 28.76 +/- 0.59 0.000% * 0.3689% (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 = 5.81, residual support = 31.9: HB2 ASN 28 - HN GLU- 29 2.58 +/- 0.14 99.769% * 98.6619% (0.97 5.81 31.86) = 99.999% kept QE LYS+ 33 - HN GLU- 29 8.65 +/- 1.74 0.189% * 0.3156% (0.90 0.02 0.02) = 0.001% HB2 ASN 35 - HN GLU- 29 10.05 +/- 0.75 0.034% * 0.2135% (0.61 0.02 0.02) = 0.000% HB2 ASP- 86 - HN GLU- 29 12.98 +/- 0.42 0.007% * 0.3249% (0.92 0.02 0.02) = 0.000% QE LYS+ 65 - HN GLU- 29 20.50 +/- 1.52 0.000% * 0.3520% (1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HN GLU- 29 17.61 +/- 0.37 0.001% * 0.1321% (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 = 0.689, support = 5.48, residual support = 30.5: HB3 ASN 28 - HN GLU- 29 3.94 +/- 0.10 81.666% * 48.2520% (0.65 5.71 31.86) = 80.726% kept HG2 GLN 30 - HN GLU- 29 5.18 +/- 0.47 18.329% * 51.3319% (0.87 4.53 24.93) = 19.274% kept QE LYS+ 121 - HN GLU- 29 22.53 +/- 2.68 0.003% * 0.2471% (0.95 0.02 0.02) = 0.000% HB3 HIS 122 - HN GLU- 29 22.81 +/- 1.06 0.002% * 0.1690% (0.65 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.01 A, kept. Peak 1073 (2.42, 8.29, 121.00 ppm): 6 chemical-shift based assignments, quality = 0.566, support = 5.56, residual support = 92.4: HG2 GLU- 29 - HN GLU- 29 3.34 +/- 0.52 91.750% * 97.8213% (0.57 5.56 92.39) = 99.984% kept QG GLN 32 - HN GLU- 29 5.85 +/- 1.10 8.200% * 0.1727% (0.28 0.02 0.11) = 0.016% HB3 ASP- 86 - HN GLU- 29 12.93 +/- 0.53 0.039% * 0.2554% (0.41 0.02 0.02) = 0.000% HB3 PHE 45 - HN GLU- 29 16.48 +/- 0.29 0.008% * 0.6158% (0.99 0.02 0.02) = 0.000% HB VAL 107 - HN GLU- 29 22.38 +/- 0.29 0.001% * 0.5189% (0.84 0.02 0.02) = 0.000% QE LYS+ 112 - HN GLU- 29 26.82 +/- 0.72 0.000% * 0.6158% (0.99 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.04 A, kept. Peak 1075 (4.15, 8.31, 118.54 ppm): 16 chemical-shift based assignments, quality = 0.703, support = 3.35, residual support = 6.72: HA ASN 28 - HN GLN 30 3.99 +/- 0.09 40.538% * 52.8866% (0.45 4.77 7.60) = 50.733% kept HA THR 26 - HN GLN 30 3.91 +/- 0.19 45.981% * 45.2695% (0.97 1.90 5.80) = 49.256% kept HA1 GLY 101 - HN LYS+ 99 4.92 +/- 0.40 12.721% * 0.0271% (0.05 0.02 1.43) = 0.008% HA ALA 34 - HN GLN 30 8.99 +/- 0.25 0.319% * 0.3200% (0.65 0.02 0.16) = 0.002% HA1 GLY 101 - HN GLN 30 12.58 +/- 1.74 0.052% * 0.4132% (0.84 0.02 0.02) = 0.001% HA ILE 19 - HN GLN 30 10.29 +/- 0.45 0.148% * 0.0763% (0.15 0.02 9.81) = 0.000% HA ALA 34 - HN LYS+ 99 9.82 +/- 0.33 0.187% * 0.0210% (0.04 0.02 0.02) = 0.000% HA ASN 28 - HN LYS+ 99 13.72 +/- 0.55 0.025% * 0.0146% (0.03 0.02 0.02) = 0.000% HA LEU 115 - HN GLN 30 23.43 +/- 0.36 0.001% * 0.2408% (0.49 0.02 0.02) = 0.000% HA GLU- 114 - HN GLN 30 26.95 +/- 0.34 0.000% * 0.4680% (0.95 0.02 0.02) = 0.000% HA GLU- 114 - HN LYS+ 99 17.16 +/- 0.30 0.006% * 0.0307% (0.06 0.02 0.02) = 0.000% HA CYS 53 - HN GLN 30 22.92 +/- 0.40 0.001% * 0.1688% (0.34 0.02 0.02) = 0.000% HA LEU 115 - HN LYS+ 99 15.68 +/- 0.34 0.011% * 0.0158% (0.03 0.02 0.02) = 0.000% HA THR 26 - HN LYS+ 99 18.77 +/- 0.39 0.004% * 0.0314% (0.06 0.02 0.02) = 0.000% HA ILE 19 - HN LYS+ 99 18.03 +/- 0.26 0.005% * 0.0050% (0.01 0.02 0.02) = 0.000% HA CYS 53 - HN LYS+ 99 21.60 +/- 0.31 0.002% * 0.0111% (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 = 5.92, residual support = 24.9: O HA GLU- 29 - HN GLN 30 3.57 +/- 0.02 95.989% * 97.7666% (1.00 5.93 24.93) = 99.993% kept HA LYS+ 33 - HN GLN 30 7.55 +/- 0.27 1.097% * 0.3242% (0.98 0.02 0.02) = 0.004% HA GLN 32 - HN GLN 30 6.62 +/- 0.16 2.362% * 0.1241% (0.38 0.02 1.78) = 0.003% HA VAL 18 - HN GLN 30 11.93 +/- 0.47 0.071% * 0.3278% (0.99 0.02 0.02) = 0.000% HB2 SER 82 - HN GLN 30 13.41 +/- 1.10 0.039% * 0.3192% (0.97 0.02 0.02) = 0.000% HA VAL 70 - HN GLN 30 13.70 +/- 0.57 0.031% * 0.2528% (0.76 0.02 0.02) = 0.000% HA VAL 70 - HN LYS+ 99 10.23 +/- 0.33 0.176% * 0.0166% (0.05 0.02 0.02) = 0.000% HB2 SER 37 - HN GLN 30 12.59 +/- 0.53 0.052% * 0.0510% (0.15 0.02 0.02) = 0.000% HA LYS+ 33 - HN LYS+ 99 13.85 +/- 0.34 0.028% * 0.0213% (0.06 0.02 0.02) = 0.000% HA ALA 88 - HN GLN 30 19.23 +/- 0.32 0.004% * 0.1360% (0.41 0.02 0.02) = 0.000% HA GLN 32 - HN LYS+ 99 12.59 +/- 0.52 0.051% * 0.0082% (0.02 0.02 0.02) = 0.000% HA SER 48 - HN GLN 30 21.82 +/- 0.34 0.002% * 0.2139% (0.65 0.02 0.02) = 0.000% HA VAL 18 - HN LYS+ 99 15.37 +/- 0.26 0.015% * 0.0215% (0.07 0.02 0.02) = 0.000% HA GLU- 29 - HN LYS+ 99 16.75 +/- 0.44 0.009% * 0.0217% (0.07 0.02 0.02) = 0.000% HB2 SER 37 - HN LYS+ 99 12.36 +/- 0.50 0.057% * 0.0034% (0.01 0.02 0.02) = 0.000% HA GLN 116 - HN GLN 30 26.49 +/- 0.55 0.001% * 0.2528% (0.76 0.02 0.02) = 0.000% HA GLN 116 - HN LYS+ 99 18.34 +/- 0.28 0.005% * 0.0166% (0.05 0.02 0.02) = 0.000% HB2 SER 82 - HN LYS+ 99 20.01 +/- 1.13 0.003% * 0.0210% (0.06 0.02 0.02) = 0.000% HD2 PRO 52 - HN GLN 30 25.10 +/- 0.43 0.001% * 0.0736% (0.22 0.02 0.02) = 0.000% HA ALA 88 - HN LYS+ 99 18.41 +/- 0.29 0.005% * 0.0089% (0.03 0.02 0.02) = 0.000% HA SER 48 - HN LYS+ 99 26.55 +/- 0.46 0.001% * 0.0141% (0.04 0.02 0.02) = 0.000% HD2 PRO 52 - HN LYS+ 99 25.15 +/- 0.21 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 = 162.4: O HA GLN 30 - HN GLN 30 2.84 +/- 0.01 99.827% * 98.6250% (0.92 6.46 162.41) = 100.000% kept HB THR 39 - HN GLN 30 11.49 +/- 0.67 0.024% * 0.1483% (0.45 0.02 0.02) = 0.000% HB3 SER 82 - HN GLN 30 12.80 +/- 0.92 0.013% * 0.2648% (0.80 0.02 0.02) = 0.000% HB3 SER 37 - HN GLN 30 11.25 +/- 0.58 0.027% * 0.1021% (0.31 0.02 0.02) = 0.000% QB SER 13 - HN GLN 30 16.03 +/- 2.31 0.006% * 0.1610% (0.49 0.02 0.02) = 0.000% HB THR 39 - HN LYS+ 99 9.63 +/- 0.31 0.067% * 0.0097% (0.03 0.02 0.02) = 0.000% HB3 SER 37 - HN LYS+ 99 11.49 +/- 0.43 0.024% * 0.0067% (0.02 0.02 0.02) = 0.000% HA ILE 89 - HN GLN 30 18.42 +/- 0.31 0.001% * 0.1021% (0.31 0.02 0.02) = 0.000% HA GLN 30 - HN LYS+ 99 14.64 +/- 0.40 0.005% * 0.0201% (0.06 0.02 0.02) = 0.000% HB2 CYS 53 - HN GLN 30 22.43 +/- 0.50 0.000% * 0.1740% (0.53 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLN 30 26.72 +/- 0.48 0.000% * 0.3192% (0.97 0.02 0.02) = 0.000% HB3 SER 82 - HN LYS+ 99 19.95 +/- 0.78 0.001% * 0.0174% (0.05 0.02 0.02) = 0.000% HA ILE 89 - HN LYS+ 99 17.51 +/- 0.27 0.002% * 0.0067% (0.02 0.02 0.02) = 0.000% QB SER 13 - HN LYS+ 99 21.83 +/- 2.43 0.001% * 0.0106% (0.03 0.02 0.02) = 0.000% HB2 CYS 53 - HN LYS+ 99 23.00 +/- 0.42 0.000% * 0.0114% (0.03 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 99 26.47 +/- 0.23 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 = 0.997, support = 7.35, residual support = 160.5: HG2 GLN 30 - HN GLN 30 2.99 +/- 0.44 96.439% * 72.5280% (1.00 7.40 162.41) = 98.784% kept HB3 ASN 28 - HN GLN 30 5.51 +/- 0.11 3.164% * 27.2169% (0.90 3.09 7.60) = 1.216% kept QE LYS+ 121 - HN LYS+ 99 9.77 +/- 2.45 0.312% * 0.0094% (0.05 0.02 0.02) = 0.000% HB3 HIS 122 - HN LYS+ 99 10.98 +/- 1.28 0.069% * 0.0048% (0.02 0.02 0.02) = 0.000% QE LYS+ 121 - HN GLN 30 20.65 +/- 2.78 0.002% * 0.1427% (0.73 0.02 0.02) = 0.000% HB3 HIS 122 - HN GLN 30 20.33 +/- 1.03 0.001% * 0.0737% (0.38 0.02 0.02) = 0.000% HB3 ASN 28 - HN LYS+ 99 15.22 +/- 0.69 0.008% * 0.0116% (0.06 0.02 0.02) = 0.000% HG2 GLN 30 - HN LYS+ 99 15.79 +/- 0.51 0.006% * 0.0129% (0.07 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.03 A, kept. Peak 1079 (1.87, 8.31, 118.54 ppm): 26 chemical-shift based assignments, quality = 0.687, support = 6.93, residual support = 162.4: O HB3 GLN 30 - HN GLN 30 2.43 +/- 0.27 98.120% * 96.4520% (0.69 6.93 162.41) = 99.996% kept QB LYS+ 33 - HN GLN 30 5.48 +/- 0.70 1.135% * 0.2941% (0.73 0.02 0.02) = 0.004% HB ILE 103 - HN LYS+ 99 5.97 +/- 0.24 0.554% * 0.0140% (0.03 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LYS+ 99 8.70 +/- 0.48 0.068% * 0.0231% (0.06 0.02 0.02) = 0.000% HB3 ASP- 105 - HN LYS+ 99 8.52 +/- 0.22 0.067% * 0.0161% (0.04 0.02 0.02) = 0.000% QB LYS+ 106 - HN LYS+ 99 9.50 +/- 0.38 0.033% * 0.0239% (0.06 0.02 0.02) = 0.000% QB LYS+ 81 - HN GLN 30 15.13 +/- 0.44 0.002% * 0.3514% (0.87 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN GLN 30 15.38 +/- 0.26 0.002% * 0.3514% (0.87 0.02 0.02) = 0.000% QB LYS+ 106 - HN GLN 30 17.00 +/- 0.51 0.001% * 0.3633% (0.90 0.02 0.02) = 0.000% HB ILE 103 - HN GLN 30 17.03 +/- 0.67 0.001% * 0.2131% (0.53 0.02 0.02) = 0.000% HB3 GLN 90 - HN GLN 30 19.65 +/- 1.23 0.000% * 0.3244% (0.80 0.02 0.02) = 0.000% QB LYS+ 33 - HN LYS+ 99 12.51 +/- 0.38 0.007% * 0.0193% (0.05 0.02 0.02) = 0.000% HB3 ASP- 105 - HN GLN 30 20.46 +/- 0.35 0.000% * 0.2457% (0.61 0.02 0.02) = 0.000% HB3 GLN 30 - HN LYS+ 99 13.66 +/- 0.47 0.005% * 0.0183% (0.05 0.02 0.02) = 0.000% HG3 PRO 68 - HN GLN 30 20.37 +/- 0.69 0.000% * 0.1972% (0.49 0.02 0.02) = 0.000% HB ILE 56 - HN GLN 30 23.56 +/- 0.42 0.000% * 0.3909% (0.97 0.02 0.02) = 0.000% HB2 MET 92 - HN GLN 30 24.02 +/- 0.71 0.000% * 0.2131% (0.53 0.02 0.02) = 0.000% HG3 PRO 68 - HN LYS+ 99 16.33 +/- 2.09 0.002% * 0.0130% (0.03 0.02 0.02) = 0.000% HB3 PRO 58 - HN GLN 30 24.64 +/- 0.42 0.000% * 0.1382% (0.34 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN GLN 30 27.08 +/- 0.82 0.000% * 0.2293% (0.57 0.02 0.02) = 0.000% HB ILE 56 - HN LYS+ 99 20.39 +/- 0.50 0.000% * 0.0257% (0.06 0.02 0.02) = 0.000% QB LYS+ 81 - HN LYS+ 99 20.68 +/- 0.39 0.000% * 0.0231% (0.06 0.02 0.02) = 0.000% HB3 GLN 90 - HN LYS+ 99 21.32 +/- 0.46 0.000% * 0.0213% (0.05 0.02 0.02) = 0.000% HB2 MET 92 - HN LYS+ 99 21.90 +/- 0.58 0.000% * 0.0140% (0.03 0.02 0.02) = 0.000% HB3 PRO 58 - HN LYS+ 99 21.39 +/- 0.30 0.000% * 0.0091% (0.02 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LYS+ 99 26.90 +/- 0.59 0.000% * 0.0151% (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 = 50.8: HG LEU 31 - HN GLN 30 4.49 +/- 0.53 49.083% * 89.2748% (0.80 5.91 52.07) = 97.247% kept QD2 LEU 73 - HN GLN 30 6.15 +/- 0.77 12.421% * 9.9538% (0.92 0.57 4.87) = 2.744% kept QG1 VAL 41 - HN LYS+ 99 4.74 +/- 0.58 35.663% * 0.0062% (0.02 0.02 0.02) = 0.005% QG1 VAL 41 - HN GLN 30 7.91 +/- 0.46 1.768% * 0.0940% (0.25 0.02 0.02) = 0.004% QD2 LEU 73 - HN LYS+ 99 9.67 +/- 1.05 0.518% * 0.0229% (0.06 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN LYS+ 99 10.46 +/- 0.93 0.311% * 0.0140% (0.04 0.02 0.02) = 0.000% HG LEU 31 - HN LYS+ 99 11.54 +/- 0.96 0.210% * 0.0198% (0.05 0.02 0.02) = 0.000% QD1 ILE 56 - HN GLN 30 20.45 +/- 0.19 0.005% * 0.3763% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN GLN 30 23.18 +/- 1.12 0.002% * 0.2135% (0.57 0.02 0.02) = 0.000% QD1 ILE 56 - HN LYS+ 99 16.33 +/- 0.34 0.019% * 0.0247% (0.07 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 1 structures by 0.16 A, kept. Peak 1081 (1.49, 8.31, 118.54 ppm): 16 chemical-shift based assignments, quality = 0.726, support = 2.0, residual support = 5.8: QG2 THR 26 - HN GLN 30 4.11 +/- 0.09 88.181% * 94.2903% (0.73 2.00 5.80) = 99.989% kept HB3 LEU 40 - HN LYS+ 99 6.40 +/- 1.24 11.258% * 0.0619% (0.05 0.02 15.40) = 0.008% HB2 LYS+ 74 - HN GLN 30 12.19 +/- 0.40 0.134% * 1.2283% (0.95 0.02 0.02) = 0.002% HB3 LEU 40 - HN GLN 30 14.97 +/- 0.54 0.040% * 0.9429% (0.73 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN LYS+ 99 11.83 +/- 1.55 0.221% * 0.0483% (0.04 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN GLN 30 19.29 +/- 1.05 0.009% * 0.8400% (0.65 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN GLN 30 23.19 +/- 2.04 0.003% * 0.7352% (0.57 0.02 0.02) = 0.000% QB ALA 120 - HN LYS+ 99 14.20 +/- 0.27 0.053% * 0.0415% (0.03 0.02 0.02) = 0.000% QG2 THR 26 - HN LYS+ 99 15.38 +/- 0.33 0.033% * 0.0619% (0.05 0.02 0.02) = 0.000% QB ALA 120 - HN GLN 30 22.96 +/- 0.42 0.003% * 0.6320% (0.49 0.02 0.02) = 0.000% QD LYS+ 66 - HN GLN 30 20.92 +/- 0.88 0.005% * 0.2891% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 74 - HN LYS+ 99 17.39 +/- 0.44 0.016% * 0.0807% (0.06 0.02 0.02) = 0.000% HG LEU 115 - HN GLN 30 25.41 +/- 1.36 0.002% * 0.6320% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN LYS+ 99 19.28 +/- 0.86 0.009% * 0.0552% (0.04 0.02 0.02) = 0.000% HG LEU 115 - HN LYS+ 99 18.68 +/- 0.88 0.011% * 0.0415% (0.03 0.02 0.02) = 0.000% QD LYS+ 66 - HN LYS+ 99 16.47 +/- 0.79 0.022% * 0.0190% (0.01 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.08 A, kept. Peak 1082 (2.06, 8.31, 118.54 ppm): 22 chemical-shift based assignments, quality = 0.295, support = 6.45, residual support = 162.4: O HB2 GLN 30 - HN GLN 30 3.46 +/- 0.32 29.009% * 69.6316% (0.41 6.67 162.41) = 50.979% kept HG3 GLN 30 - HN GLN 30 2.98 +/- 0.46 70.373% * 27.6009% (0.18 6.21 162.41) = 49.021% kept HB3 GLU- 100 - HN LYS+ 99 6.56 +/- 0.18 0.587% * 0.0114% (0.02 0.02 40.41) = 0.000% HB2 GLU- 14 - HN GLN 30 14.47 +/- 1.08 0.006% * 0.2671% (0.53 0.02 0.02) = 0.000% HB3 GLU- 100 - HN GLN 30 15.62 +/- 0.55 0.003% * 0.1732% (0.34 0.02 0.02) = 0.000% HG2 MET 11 - HN GLN 30 20.92 +/- 3.11 0.001% * 0.2874% (0.57 0.02 0.02) = 0.000% HB2 PRO 93 - HN GLN 30 21.35 +/- 0.52 0.001% * 0.4899% (0.97 0.02 0.02) = 0.000% HB VAL 108 - HN GLN 30 21.30 +/- 0.97 0.001% * 0.3284% (0.65 0.02 0.02) = 0.000% HB2 GLN 30 - HN LYS+ 99 13.43 +/- 0.46 0.008% * 0.0137% (0.03 0.02 0.02) = 0.000% HB VAL 108 - HN LYS+ 99 15.48 +/- 0.32 0.004% * 0.0216% (0.04 0.02 0.02) = 0.000% HB ILE 119 - HN GLN 30 24.54 +/- 0.73 0.000% * 0.2087% (0.41 0.02 0.02) = 0.000% HG2 PRO 58 - HN GLN 30 25.28 +/- 0.42 0.000% * 0.2276% (0.45 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN GLN 30 27.88 +/- 0.58 0.000% * 0.3686% (0.73 0.02 0.02) = 0.000% HG3 PRO 52 - HN GLN 30 26.14 +/- 0.89 0.000% * 0.2276% (0.45 0.02 0.02) = 0.000% HB ILE 119 - HN LYS+ 99 16.37 +/- 0.37 0.003% * 0.0137% (0.03 0.02 0.02) = 0.000% HB2 PRO 93 - HN LYS+ 99 19.88 +/- 0.20 0.001% * 0.0322% (0.06 0.02 0.02) = 0.000% HG3 GLN 30 - HN LYS+ 99 16.01 +/- 0.43 0.003% * 0.0058% (0.01 0.02 0.02) = 0.000% HB2 GLU- 14 - HN LYS+ 99 22.45 +/- 1.18 0.000% * 0.0175% (0.03 0.02 0.02) = 0.000% HG2 PRO 58 - HN LYS+ 99 21.80 +/- 0.41 0.000% * 0.0150% (0.03 0.02 0.02) = 0.000% HG2 MET 11 - HN LYS+ 99 27.07 +/- 4.11 0.000% * 0.0189% (0.04 0.02 0.02) = 0.000% HG3 PRO 52 - HN LYS+ 99 24.92 +/- 0.54 0.000% * 0.0150% (0.03 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN LYS+ 99 27.18 +/- 0.43 0.000% * 0.0242% (0.05 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 = 0.91, support = 5.02, residual support = 24.9: HB3 GLU- 29 - HN GLN 30 3.42 +/- 0.34 87.433% * 42.3133% (0.90 4.84 24.93) = 84.365% kept HG3 GLU- 29 - HN GLN 30 4.83 +/- 0.10 12.007% * 57.0955% (0.98 5.98 24.93) = 15.634% kept QB GLU- 36 - HN GLN 30 8.94 +/- 0.22 0.310% * 0.1182% (0.61 0.02 0.02) = 0.001% HB3 GLU- 79 - HN GLN 30 12.79 +/- 0.58 0.038% * 0.1026% (0.53 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLN 30 15.32 +/- 0.19 0.012% * 0.1182% (0.61 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN LYS+ 99 10.10 +/- 0.45 0.149% * 0.0078% (0.04 0.02 0.02) = 0.000% HB2 GLN 90 - HN GLN 30 20.63 +/- 0.87 0.002% * 0.1932% (0.99 0.02 0.02) = 0.000% QB GLU- 36 - HN LYS+ 99 12.79 +/- 0.35 0.037% * 0.0078% (0.04 0.02 0.02) = 0.000% HB3 GLU- 29 - HN LYS+ 99 18.05 +/- 0.42 0.005% * 0.0115% (0.06 0.02 0.02) = 0.000% HG3 GLU- 29 - HN LYS+ 99 19.13 +/- 0.45 0.003% * 0.0126% (0.06 0.02 0.02) = 0.000% HB2 GLN 90 - HN LYS+ 99 22.66 +/- 0.39 0.001% * 0.0127% (0.07 0.02 0.02) = 0.000% HB3 GLU- 79 - HN LYS+ 99 22.14 +/- 0.53 0.001% * 0.0067% (0.03 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.14 A, kept. Peak 1084 (2.24, 8.29, 121.00 ppm): 8 chemical-shift based assignments, quality = 0.764, support = 5.8, residual support = 92.4: O HB2 GLU- 29 - HN GLU- 29 2.72 +/- 0.58 99.979% * 98.0621% (0.76 5.80 92.39) = 100.000% kept HB3 ASP- 76 - HN GLU- 29 15.46 +/- 0.49 0.005% * 0.3839% (0.87 0.02 0.02) = 0.000% HB2 MET 96 - HN GLU- 29 14.44 +/- 0.35 0.008% * 0.1510% (0.34 0.02 0.02) = 0.000% HG2 GLU- 100 - HN GLU- 29 17.91 +/- 0.63 0.002% * 0.3544% (0.80 0.02 0.02) = 0.000% QG GLN 90 - HN GLU- 29 17.13 +/- 1.49 0.004% * 0.0599% (0.14 0.02 0.02) = 0.000% HB2 ASP- 105 - HN GLU- 29 22.96 +/- 0.33 0.001% * 0.4387% (0.99 0.02 0.02) = 0.000% HG3 MET 92 - HN GLU- 29 26.12 +/- 0.86 0.000% * 0.3839% (0.87 0.02 0.02) = 0.000% HG12 ILE 119 - HN GLU- 29 24.96 +/- 1.14 0.000% * 0.1661% (0.38 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.14 A, kept. Peak 1085 (2.17, 8.29, 121.00 ppm): 7 chemical-shift based assignments, quality = 0.881, support = 6.26, residual support = 92.4: HG3 GLU- 29 - HN GLU- 29 2.73 +/- 0.11 61.817% * 62.2657% (0.97 6.44 92.39) = 73.665% kept O HB3 GLU- 29 - HN GLU- 29 3.08 +/- 0.59 36.948% * 37.2418% (0.65 5.75 92.39) = 26.335% kept HB2 GLU- 25 - HN GLU- 29 5.42 +/- 0.42 1.196% * 0.0271% (0.14 0.02 0.29) = 0.001% QB GLU- 36 - HN GLU- 29 9.91 +/- 0.24 0.030% * 0.0684% (0.34 0.02 0.02) = 0.000% HB3 GLU- 79 - HN GLU- 29 12.52 +/- 0.63 0.008% * 0.0557% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLU- 29 17.10 +/- 0.17 0.001% * 0.1738% (0.87 0.02 0.02) = 0.000% HB2 GLN 90 - HN GLU- 29 20.60 +/- 0.86 0.000% * 0.1674% (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 = 0.857, support = 3.85, residual support = 162.4: HB2 GLN 30 - HE21 GLN 30 3.33 +/- 0.34 73.664% * 45.1612% (0.80 3.90 162.41) = 70.685% kept O HG3 GLN 30 - HE21 GLN 30 4.04 +/- 0.30 25.933% * 53.2021% (0.99 3.71 162.41) = 29.314% kept QB GLU- 15 - HE21 GLN 30 9.36 +/- 1.34 0.205% * 0.1408% (0.49 0.02 0.02) = 0.001% HB2 GLN 17 - HE21 GLN 30 9.78 +/- 0.77 0.125% * 0.1408% (0.49 0.02 0.02) = 0.000% HB3 GLU- 25 - HE21 GLN 30 11.89 +/- 0.98 0.049% * 0.0893% (0.31 0.02 0.02) = 0.000% HB3 PRO 68 - HE21 GLN 30 15.04 +/- 1.88 0.011% * 0.2508% (0.87 0.02 0.02) = 0.000% HB3 GLU- 100 - HE21 GLN 30 16.28 +/- 0.97 0.005% * 0.2508% (0.87 0.02 0.02) = 0.000% HB VAL 108 - HE21 GLN 30 19.80 +/- 1.43 0.002% * 0.1637% (0.57 0.02 0.02) = 0.000% HB ILE 119 - HE21 GLN 30 20.48 +/- 0.70 0.001% * 0.2316% (0.80 0.02 0.02) = 0.000% HB2 PRO 93 - HE21 GLN 30 18.34 +/- 1.25 0.003% * 0.0644% (0.22 0.02 0.02) = 0.000% HB2 ARG+ 54 - HE21 GLN 30 23.85 +/- 0.93 0.001% * 0.1408% (0.49 0.02 0.02) = 0.000% HB2 LYS+ 111 - HE21 GLN 30 25.03 +/- 0.74 0.000% * 0.1637% (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 = 0.265, support = 1.45, residual support = 9.81: QG2 ILE 19 - HE21 GLN 30 2.34 +/- 0.58 77.784% * 30.6185% (0.18 1.50 9.81) = 62.076% kept QD1 ILE 19 - HE21 GLN 30 3.12 +/- 0.60 22.175% * 65.6115% (0.41 1.37 9.81) = 37.922% kept QD1 LEU 98 - HE21 GLN 30 10.90 +/- 0.78 0.030% * 2.0906% (0.90 0.02 0.02) = 0.002% QD2 LEU 104 - HE21 GLN 30 14.91 +/- 0.84 0.003% * 1.3198% (0.57 0.02 0.02) = 0.000% QG2 THR 46 - HE21 GLN 30 11.45 +/- 0.97 0.008% * 0.3597% (0.15 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 = 0.224, support = 1.95, residual support = 9.81: QG2 ILE 19 - HE22 GLN 30 3.02 +/- 0.49 84.037% * 40.2139% (0.18 2.13 9.81) = 79.107% kept QD1 ILE 19 - HE22 GLN 30 4.15 +/- 0.14 15.848% * 56.3069% (0.41 1.27 9.81) = 20.889% kept QD1 LEU 98 - HE22 GLN 30 10.06 +/- 0.56 0.072% * 1.9293% (0.90 0.02 0.02) = 0.003% QD2 LEU 104 - HE22 GLN 30 14.34 +/- 0.77 0.010% * 1.2179% (0.57 0.02 0.02) = 0.000% QG2 THR 46 - HE22 GLN 30 11.50 +/- 0.68 0.032% * 0.3319% (0.15 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 = 5.92, residual support = 44.5: O HA LEU 31 - HN GLN 32 3.60 +/- 0.03 99.995% * 99.9388% (0.97 5.92 44.48) = 100.000% kept HA THR 77 - HN GLN 32 18.49 +/- 0.39 0.005% * 0.0612% (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 = 4.38, residual support = 43.0: QG GLN 32 - HN GLN 32 3.29 +/- 0.69 99.936% * 98.8967% (0.99 4.38 42.99) = 100.000% kept QG GLU- 79 - HN GLN 32 15.19 +/- 0.72 0.018% * 0.3650% (0.80 0.02 0.02) = 0.000% HB2 GLU- 100 - HN GLN 32 13.29 +/- 0.49 0.037% * 0.1015% (0.22 0.02 0.02) = 0.000% HB3 PHE 45 - HN GLN 32 17.77 +/- 0.31 0.006% * 0.1267% (0.28 0.02 0.02) = 0.000% HB VAL 107 - HN GLN 32 21.22 +/- 0.35 0.002% * 0.3131% (0.69 0.02 0.02) = 0.000% QE LYS+ 112 - HN GLN 32 26.33 +/- 0.85 0.001% * 0.1267% (0.28 0.02 0.02) = 0.000% HB2 GLN 116 - HN GLN 32 29.32 +/- 0.51 0.000% * 0.0703% (0.15 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.09 A, kept. Peak 1091 (2.12, 8.06, 119.69 ppm): 5 chemical-shift based assignments, quality = 0.897, support = 4.19, residual support = 43.0: O QB GLN 32 - HN GLN 32 2.20 +/- 0.13 99.992% * 98.5474% (0.90 4.19 42.99) = 100.000% kept HB VAL 24 - HN GLN 32 11.54 +/- 0.28 0.005% * 0.4965% (0.95 0.02 0.02) = 0.000% HG3 GLU- 100 - HN GLN 32 13.75 +/- 0.49 0.002% * 0.5145% (0.98 0.02 0.02) = 0.000% HB2 PRO 68 - HN GLN 32 19.44 +/- 0.68 0.000% * 0.3606% (0.69 0.02 0.02) = 0.000% HB3 GLU- 79 - HN GLN 32 16.09 +/- 0.66 0.001% * 0.0810% (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 = 0.744, support = 3.04, residual support = 5.31: HB3 GLN 30 - HN GLN 32 5.05 +/- 0.16 40.341% * 74.3938% (0.99 2.60 1.78) = 68.800% kept QB LYS+ 33 - HN GLN 32 4.72 +/- 0.34 59.401% * 22.9094% (0.20 4.01 13.11) = 31.197% kept HB3 LYS+ 38 - HN GLN 32 12.40 +/- 0.23 0.179% * 0.5178% (0.90 0.02 0.02) = 0.002% QB LYS+ 106 - HN GLN 32 16.98 +/- 0.51 0.027% * 0.1969% (0.34 0.02 0.02) = 0.000% QB LYS+ 81 - HN GLN 32 17.10 +/- 0.49 0.026% * 0.1782% (0.31 0.02 0.02) = 0.000% HG3 MET 11 - HN GLN 32 21.35 +/- 3.46 0.013% * 0.1285% (0.22 0.02 0.02) = 0.000% HB2 MET 92 - HN GLN 32 25.72 +/- 0.76 0.002% * 0.5723% (0.99 0.02 0.02) = 0.000% HB ILE 56 - HN GLN 32 25.36 +/- 0.49 0.002% * 0.4412% (0.76 0.02 0.02) = 0.000% HB3 PRO 58 - HN GLN 32 26.39 +/- 0.46 0.002% * 0.5178% (0.90 0.02 0.02) = 0.000% HB3 GLN 90 - HN GLN 32 21.43 +/- 1.15 0.007% * 0.1440% (0.25 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.07 A, kept. Peak 1093 (1.34, 8.06, 119.69 ppm): 12 chemical-shift based assignments, quality = 0.98, support = 5.92, residual support = 44.5: HB2 LEU 31 - HN GLN 32 2.74 +/- 0.19 99.925% * 97.3701% (0.98 5.92 44.48) = 100.000% kept HG2 LYS+ 38 - HN GLN 32 10.77 +/- 0.33 0.029% * 0.2034% (0.61 0.02 0.02) = 0.000% HG LEU 98 - HN GLN 32 11.42 +/- 0.84 0.024% * 0.2170% (0.65 0.02 0.02) = 0.000% HB3 LEU 80 - HN GLN 32 13.52 +/- 0.33 0.007% * 0.3347% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN GLN 32 14.62 +/- 0.65 0.005% * 0.2436% (0.73 0.02 0.02) = 0.000% QB ALA 84 - HN GLN 32 14.82 +/- 0.22 0.004% * 0.1765% (0.53 0.02 0.02) = 0.000% HB3 ASP- 44 - HN GLN 32 17.24 +/- 0.35 0.002% * 0.3008% (0.90 0.02 0.02) = 0.000% HB2 LEU 63 - HN GLN 32 18.67 +/- 0.80 0.001% * 0.3237% (0.97 0.02 0.02) = 0.000% QB ALA 88 - HN GLN 32 17.48 +/- 0.32 0.002% * 0.0933% (0.28 0.02 0.02) = 0.000% QB ALA 124 - HN GLN 32 21.98 +/- 1.13 0.000% * 0.2563% (0.76 0.02 0.02) = 0.000% HB3 PRO 93 - HN GLN 32 23.11 +/- 0.45 0.000% * 0.1633% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN GLN 32 28.59 +/- 0.51 0.000% * 0.3173% (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 = 5.92, residual support = 44.5: HB3 LEU 31 - HN GLN 32 3.78 +/- 0.14 99.632% * 98.9125% (0.98 5.92 44.48) = 99.999% kept QG1 VAL 24 - HN GLN 32 10.20 +/- 0.50 0.287% * 0.1929% (0.57 0.02 0.02) = 0.001% QB ALA 20 - HN GLN 32 12.76 +/- 0.18 0.070% * 0.1793% (0.53 0.02 0.02) = 0.000% HG13 ILE 119 - HN GLN 32 22.84 +/- 1.17 0.002% * 0.3288% (0.97 0.02 0.02) = 0.000% QG1 VAL 107 - HN GLN 32 18.96 +/- 0.30 0.007% * 0.0850% (0.25 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN GLN 32 23.18 +/- 1.59 0.002% * 0.0674% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN GLN 32 31.05 +/- 1.10 0.000% * 0.2341% (0.69 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.02 A, kept. Peak 1096 (2.40, 7.95, 120.58 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 4.66, residual support = 13.1: QG GLN 32 - HN LYS+ 33 3.85 +/- 0.47 99.965% * 98.7321% (0.84 4.66 13.11) = 100.000% kept QG GLU- 79 - HN LYS+ 33 16.42 +/- 0.74 0.021% * 0.2667% (0.53 0.02 0.02) = 0.000% HB3 PHE 45 - HN LYS+ 33 18.81 +/- 0.33 0.009% * 0.2667% (0.53 0.02 0.02) = 0.000% HB VAL 107 - HN LYS+ 33 21.43 +/- 0.28 0.004% * 0.4679% (0.92 0.02 0.02) = 0.000% QE LYS+ 112 - HN LYS+ 33 26.15 +/- 1.05 0.001% * 0.2667% (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 = 4.35, residual support = 13.1: QB GLN 32 - HN LYS+ 33 2.93 +/- 0.09 99.965% * 98.5215% (1.00 4.35 13.11) = 100.000% kept HG3 GLU- 100 - HN LYS+ 33 12.92 +/- 0.48 0.014% * 0.3626% (0.80 0.02 0.02) = 0.000% HB VAL 24 - HN LYS+ 33 13.77 +/- 0.36 0.010% * 0.4488% (0.99 0.02 0.02) = 0.000% HB2 PRO 68 - HN LYS+ 33 17.28 +/- 0.67 0.002% * 0.4180% (0.92 0.02 0.02) = 0.000% HB2 GLU- 14 - HN LYS+ 33 14.29 +/- 1.21 0.009% * 0.0699% (0.15 0.02 0.02) = 0.000% HG2 PRO 58 - HN LYS+ 33 26.61 +/- 0.39 0.000% * 0.0896% (0.20 0.02 0.02) = 0.000% HG3 PRO 52 - HN LYS+ 33 29.09 +/- 0.82 0.000% * 0.0896% (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 = 5.75, residual support = 158.7: O QB LYS+ 33 - HN LYS+ 33 2.31 +/- 0.31 99.146% * 96.9413% (0.97 5.75 158.74) = 99.999% kept HB3 GLN 30 - HN LYS+ 33 5.35 +/- 0.18 0.840% * 0.1312% (0.38 0.02 0.02) = 0.001% HB3 LYS+ 38 - HN LYS+ 33 11.14 +/- 0.20 0.011% * 0.1979% (0.57 0.02 0.02) = 0.000% HB ILE 103 - HN LYS+ 33 16.46 +/- 0.63 0.001% * 0.2920% (0.84 0.02 0.02) = 0.000% QB LYS+ 106 - HN LYS+ 33 17.68 +/- 0.51 0.001% * 0.3488% (1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HN LYS+ 33 18.43 +/- 0.66 0.001% * 0.2799% (0.80 0.02 0.02) = 0.000% QB LYS+ 81 - HN LYS+ 33 18.96 +/- 0.54 0.000% * 0.3496% (1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HN LYS+ 33 19.83 +/- 0.38 0.000% * 0.3135% (0.90 0.02 0.02) = 0.000% HB3 GLN 90 - HN LYS+ 33 23.20 +/- 1.16 0.000% * 0.3465% (0.99 0.02 0.02) = 0.000% HB ILE 56 - HN LYS+ 33 25.55 +/- 0.41 0.000% * 0.2538% (0.73 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LYS+ 33 29.82 +/- 0.65 0.000% * 0.3032% (0.87 0.02 0.02) = 0.000% HG LEU 123 - HN LYS+ 33 24.67 +/- 1.20 0.000% * 0.0539% (0.15 0.02 0.02) = 0.000% HB2 MET 92 - HN LYS+ 33 26.81 +/- 0.72 0.000% * 0.0872% (0.25 0.02 0.02) = 0.000% HB3 PRO 58 - HN LYS+ 33 25.73 +/- 0.38 0.000% * 0.0473% (0.14 0.02 0.02) = 0.000% HB3 PRO 52 - HN LYS+ 33 29.87 +/- 0.49 0.000% * 0.0539% (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 = 4.32, residual support = 158.7: HG2 LYS+ 33 - HN LYS+ 33 3.63 +/- 0.24 99.989% * 98.5808% (0.61 4.32 158.74) = 100.000% kept QG LYS+ 81 - HN LYS+ 33 18.76 +/- 0.43 0.006% * 0.6938% (0.92 0.02 0.02) = 0.000% HG2 LYS+ 106 - HN LYS+ 33 19.64 +/- 1.48 0.005% * 0.7254% (0.97 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.14 A, kept. Peak 1100 (1.36, 7.95, 120.58 ppm): 16 chemical-shift based assignments, quality = 0.37, support = 5.41, residual support = 151.9: HG3 LYS+ 33 - HN LYS+ 33 3.12 +/- 1.18 83.494% * 75.7507% (0.38 5.56 158.74) = 95.660% kept HB2 LEU 31 - HN LYS+ 33 4.95 +/- 0.13 15.928% * 18.0000% (0.25 1.99 0.57) = 4.336% kept HB3 LEU 73 - HN LYS+ 33 9.27 +/- 0.33 0.379% * 0.3819% (0.53 0.02 0.02) = 0.002% HG LEU 98 - HN LYS+ 33 11.88 +/- 0.83 0.081% * 0.6296% (0.87 0.02 0.02) = 0.001% HB VAL 42 - HN LYS+ 33 13.01 +/- 0.31 0.044% * 0.3254% (0.45 0.02 0.02) = 0.000% QB ALA 84 - HN LYS+ 33 16.34 +/- 0.28 0.012% * 0.6866% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LYS+ 33 15.45 +/- 1.35 0.018% * 0.4110% (0.57 0.02 0.02) = 0.000% HB3 LEU 80 - HN LYS+ 33 15.18 +/- 0.42 0.019% * 0.2724% (0.38 0.02 0.02) = 0.000% HB3 ASP- 44 - HN LYS+ 33 17.35 +/- 0.28 0.008% * 0.4403% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LYS+ 33 19.13 +/- 0.71 0.005% * 0.5547% (0.76 0.02 0.02) = 0.000% HB2 LEU 63 - HN LYS+ 33 17.95 +/- 0.75 0.006% * 0.3533% (0.49 0.02 0.02) = 0.000% QB ALA 124 - HN LYS+ 33 20.67 +/- 1.20 0.003% * 0.5547% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LYS+ 33 20.67 +/- 0.79 0.003% * 0.3254% (0.45 0.02 0.02) = 0.000% HB3 PRO 93 - HN LYS+ 33 23.63 +/- 0.52 0.001% * 0.7005% (0.97 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LYS+ 33 31.01 +/- 0.47 0.000% * 0.4696% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN LYS+ 33 29.16 +/- 0.46 0.000% * 0.1437% (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 = 0.565, residual support = 0.565: QD2 LEU 31 - HN LYS+ 33 4.94 +/- 0.25 99.182% * 90.4195% (0.65 0.57 0.57) = 99.956% kept QG2 VAL 83 - HN LYS+ 33 11.51 +/- 0.46 0.683% * 4.9020% (0.99 0.02 0.02) = 0.037% QD1 ILE 89 - HN LYS+ 33 14.95 +/- 0.41 0.135% * 4.6785% (0.95 0.02 0.02) = 0.007% Distance limit 4.48 A violated in 2 structures by 0.46 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 = 0.704, support = 1.69, residual support = 3.5: HA LYS+ 33 - HN ASN 35 3.93 +/- 0.04 31.579% * 67.9761% (0.98 1.66 0.65) = 54.408% kept HA GLN 32 - HN ASN 35 3.47 +/- 0.09 66.430% * 27.0676% (0.38 1.72 6.90) = 45.576% kept HA GLU- 29 - HN ASN 35 8.03 +/- 0.17 0.430% * 0.8357% (1.00 0.02 0.02) = 0.009% HB2 SER 37 - HN ASN 35 6.73 +/- 0.44 1.435% * 0.1292% (0.15 0.02 0.02) = 0.005% HA VAL 70 - HN ASN 35 10.20 +/- 0.34 0.104% * 0.6401% (0.76 0.02 0.02) = 0.002% HA VAL 18 - HN ASN 35 13.91 +/- 0.41 0.016% * 0.8302% (0.99 0.02 0.02) = 0.000% HB2 SER 82 - HN ASN 35 18.32 +/- 1.17 0.003% * 0.8083% (0.97 0.02 0.02) = 0.000% HA ALA 88 - HN ASN 35 21.83 +/- 0.33 0.001% * 0.3443% (0.41 0.02 0.02) = 0.000% HA GLN 116 - HN ASN 35 25.53 +/- 0.52 0.000% * 0.6401% (0.76 0.02 0.02) = 0.000% HA SER 48 - HN ASN 35 27.35 +/- 0.30 0.000% * 0.5418% (0.65 0.02 0.02) = 0.000% HD2 PRO 52 - HN ASN 35 28.81 +/- 0.36 0.000% * 0.1865% (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 = 0.955, support = 0.02, residual support = 45.1: HA GLU- 36 - HN ASN 35 4.93 +/- 0.03 94.102% * 25.2403% (0.97 0.02 45.64) = 98.709% kept HA ASN 28 - HN ASN 35 7.84 +/- 0.16 5.859% * 5.1758% (0.20 0.02 0.02) = 1.260% kept HA LYS+ 81 - HN ASN 35 20.91 +/- 0.41 0.016% * 26.0958% (1.00 0.02 0.02) = 0.018% HA ALA 124 - HN ASN 35 22.42 +/- 1.28 0.011% * 20.9424% (0.80 0.02 0.02) = 0.010% HA ARG+ 54 - HN ASN 35 28.76 +/- 0.60 0.002% * 17.9653% (0.69 0.02 0.02) = 0.002% HA LEU 115 - HN ASN 35 22.97 +/- 0.51 0.009% * 4.5804% (0.18 0.02 0.02) = 0.002% Distance limit 3.97 A violated in 20 structures by 0.92 A, eliminated. Peak unassigned. Peak 1116 (2.92, 8.36, 120.50 ppm): 8 chemical-shift based assignments, quality = 0.322, support = 5.48, residual support = 53.0: O HB2 ASN 35 - HN ASN 35 2.76 +/- 0.63 98.452% * 40.9417% (0.31 5.54 54.06) = 98.026% kept QE LYS+ 33 - HN ASN 35 6.02 +/- 0.62 1.414% * 57.3394% (1.00 2.40 0.65) = 1.972% kept HB2 ASN 28 - HN ASN 35 9.51 +/- 0.22 0.111% * 0.4620% (0.97 0.02 0.02) = 0.001% HB2 ASP- 86 - HN ASN 35 15.68 +/- 0.41 0.006% * 0.3097% (0.65 0.02 0.02) = 0.000% HB2 ASN 69 - HN ASN 35 13.44 +/- 1.08 0.014% * 0.0838% (0.18 0.02 0.02) = 0.000% QE LYS+ 65 - HN ASN 35 19.41 +/- 1.43 0.001% * 0.4152% (0.87 0.02 0.02) = 0.000% HB2 ASP- 78 - HN ASN 35 24.05 +/- 0.36 0.000% * 0.3288% (0.69 0.02 0.02) = 0.000% HB2 ASP- 76 - HN ASN 35 20.40 +/- 0.61 0.001% * 0.1194% (0.25 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.16 A, kept. Peak 1117 (1.28, 8.36, 120.50 ppm): 7 chemical-shift based assignments, quality = 0.923, support = 3.27, residual support = 18.3: QB ALA 34 - HN ASN 35 2.94 +/- 0.03 98.847% * 97.9726% (0.92 3.27 18.29) = 99.997% kept HG3 LYS+ 38 - HN ASN 35 7.00 +/- 0.41 0.583% * 0.3672% (0.57 0.02 0.02) = 0.002% QG2 THR 39 - HN ASN 35 7.17 +/- 0.52 0.561% * 0.2002% (0.31 0.02 0.02) = 0.001% QG2 THR 23 - HN ASN 35 15.05 +/- 0.44 0.006% * 0.6358% (0.98 0.02 0.02) = 0.000% QG2 ILE 56 - HN ASN 35 19.56 +/- 0.91 0.001% * 0.4957% (0.76 0.02 0.02) = 0.000% QG2 THR 77 - HN ASN 35 18.25 +/- 0.33 0.002% * 0.1284% (0.20 0.02 0.02) = 0.000% QB ALA 91 - HN ASN 35 22.31 +/- 0.51 0.001% * 0.2002% (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 = 3.43, residual support = 90.8: O HB2 ASN 28 - HD21 ASN 28 4.07 +/- 0.02 98.268% * 97.7540% (0.97 3.43 90.83) = 99.991% kept HB2 ASP- 86 - HD21 ASN 28 8.48 +/- 0.54 1.305% * 0.5454% (0.92 0.02 0.02) = 0.007% QE LYS+ 33 - HD21 ASN 28 12.32 +/- 1.57 0.185% * 0.5298% (0.90 0.02 0.02) = 0.001% HB2 ASN 35 - HD21 ASN 28 11.58 +/- 0.78 0.204% * 0.3583% (0.61 0.02 0.02) = 0.001% HB2 ASP- 78 - HD21 ASN 28 15.46 +/- 0.34 0.033% * 0.2217% (0.38 0.02 0.02) = 0.000% QE LYS+ 65 - HD21 ASN 28 21.78 +/- 1.44 0.005% * 0.5908% (1.00 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.54 A, kept. Peak 1119 (2.73, 7.61, 111.81 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 3.23, residual support = 90.8: O HB3 ASN 28 - HD21 ASN 28 3.91 +/- 0.03 98.725% * 98.5734% (0.90 3.23 90.83) = 99.991% kept HG2 GLN 30 - HD21 ASN 28 8.20 +/- 0.51 1.268% * 0.6781% (1.00 0.02 7.60) = 0.009% QE LYS+ 121 - HD21 ASN 28 21.63 +/- 2.33 0.004% * 0.4935% (0.73 0.02 0.02) = 0.000% HB3 HIS 122 - HD21 ASN 28 22.82 +/- 1.20 0.003% * 0.2551% (0.38 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.19 A, kept. Peak 1120 (1.06, 7.61, 111.81 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 1.97, residual support = 13.1: QG2 VAL 24 - HD21 ASN 28 2.26 +/- 0.11 99.999% * 97.0799% (0.76 1.97 13.09) = 100.000% kept QG2 VAL 108 - HD21 ASN 28 15.90 +/- 0.79 0.001% * 0.3214% (0.25 0.02 0.02) = 0.000% HG LEU 63 - HD21 ASN 28 21.01 +/- 0.78 0.000% * 1.1560% (0.90 0.02 0.02) = 0.000% HB2 LEU 104 - HD21 ASN 28 19.31 +/- 0.66 0.000% * 0.1989% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 112 - HD21 ASN 28 29.16 +/- 1.30 0.000% * 1.2439% (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 = 5.04, residual support = 44.2: O HA TRP 27 - HN ASN 28 3.64 +/- 0.00 99.995% * 99.1152% (1.00 5.04 44.21) = 100.000% kept HA ALA 91 - HN ASN 28 20.78 +/- 0.48 0.003% * 0.3630% (0.92 0.02 0.02) = 0.000% HA VAL 107 - HN ASN 28 22.21 +/- 0.35 0.002% * 0.3149% (0.80 0.02 0.02) = 0.000% HA PRO 52 - HN ASN 28 26.95 +/- 0.46 0.001% * 0.2069% (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 = 5.62, residual support = 13.1: HA VAL 24 - HN ASN 28 4.01 +/- 0.15 99.954% * 99.4524% (0.92 5.62 13.09) = 100.000% kept HA LYS+ 38 - HN ASN 28 15.24 +/- 0.35 0.034% * 0.1576% (0.41 0.02 0.02) = 0.000% HA ALA 61 - HN ASN 28 19.61 +/- 0.51 0.008% * 0.1576% (0.41 0.02 0.02) = 0.000% HD2 PRO 68 - HN ASN 28 22.16 +/- 1.15 0.004% * 0.2325% (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 = 5.3, residual support = 44.2: HB2 TRP 27 - HN ASN 28 2.51 +/- 0.05 99.996% * 99.2342% (0.80 5.30 44.21) = 100.000% kept HA THR 77 - HN ASN 28 13.93 +/- 0.43 0.004% * 0.3910% (0.84 0.02 0.02) = 0.000% HD2 PRO 93 - HN ASN 28 22.95 +/- 0.43 0.000% * 0.3748% (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 = 6.26, residual support = 90.8: O HB2 ASN 28 - HN ASN 28 2.85 +/- 0.05 99.838% * 98.7573% (0.97 6.26 90.83) = 100.000% kept QE LYS+ 33 - HN ASN 28 10.35 +/- 1.60 0.075% * 0.2932% (0.90 0.02 0.02) = 0.000% HB2 ASP- 86 - HN ASN 28 10.50 +/- 0.44 0.042% * 0.3017% (0.92 0.02 0.02) = 0.000% HB2 ASN 35 - HN ASN 28 10.69 +/- 0.83 0.041% * 0.1983% (0.61 0.02 0.02) = 0.000% HB2 ASP- 78 - HN ASN 28 15.90 +/- 0.33 0.003% * 0.1227% (0.38 0.02 0.02) = 0.000% QE LYS+ 65 - HN ASN 28 20.54 +/- 1.48 0.001% * 0.3269% (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 = 6.08, residual support = 90.8: O HB3 ASN 28 - HN ASN 28 3.50 +/- 0.01 95.353% * 99.2358% (0.90 6.08 90.83) = 99.982% kept HG2 GLN 30 - HN ASN 28 5.94 +/- 0.49 4.643% * 0.3632% (1.00 0.02 7.60) = 0.018% QE LYS+ 121 - HN ASN 28 21.67 +/- 2.49 0.002% * 0.2644% (0.73 0.02 0.02) = 0.000% HB3 HIS 122 - HN ASN 28 22.28 +/- 1.10 0.002% * 0.1366% (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 = 0.425, support = 2.93, residual support = 23.0: HG3 GLU- 29 - HN ASN 28 4.90 +/- 0.12 71.518% * 43.6991% (0.20 3.85 31.86) = 67.493% kept HB2 GLU- 25 - HN ASN 28 5.73 +/- 0.12 28.134% * 53.4967% (0.90 1.04 4.61) = 32.503% kept HB2 MET 96 - HN ASN 28 12.82 +/- 0.42 0.231% * 0.3544% (0.31 0.02 0.02) = 0.002% QG GLN 17 - HN ASN 28 16.46 +/- 1.42 0.056% * 0.9195% (0.80 0.02 0.02) = 0.001% HB VAL 70 - HN ASN 28 17.88 +/- 0.70 0.031% * 0.8338% (0.73 0.02 0.02) = 0.001% HB2 LYS+ 38 - HN ASN 28 17.93 +/- 0.24 0.030% * 0.6965% (0.61 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.15 A, kept. Peak 1128 (1.09, 8.80, 115.33 ppm): 5 chemical-shift based assignments, quality = 0.466, support = 2.82, residual support = 13.1: QG2 VAL 24 - HN ASN 28 3.89 +/- 0.10 86.419% * 55.3805% (0.45 2.96 13.09) = 89.092% kept QG1 VAL 24 - HN ASN 28 5.38 +/- 0.40 13.570% * 43.1834% (0.61 1.70 13.09) = 10.908% kept QG1 VAL 107 - HN ASN 28 18.98 +/- 0.35 0.006% * 0.7714% (0.92 0.02 0.02) = 0.000% HG LEU 63 - HN ASN 28 20.50 +/- 0.77 0.004% * 0.2579% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN ASN 28 30.44 +/- 0.88 0.000% * 0.4068% (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 = 0.723, support = 1.76, residual support = 0.83: QG1 VAL 83 - HN ASN 28 5.26 +/- 0.30 36.122% * 53.1187% (1.00 1.35 0.66) = 51.589% kept QD2 LEU 80 - HN ASN 28 5.19 +/- 0.53 41.773% * 40.5395% (0.45 2.29 1.07) = 45.531% kept QD1 LEU 73 - HN ASN 28 5.80 +/- 0.41 21.815% * 4.9040% (0.15 0.80 0.02) = 2.876% kept QG2 ILE 89 - HN ASN 28 12.55 +/- 0.35 0.197% * 0.4477% (0.57 0.02 0.02) = 0.002% QD1 LEU 104 - HN ASN 28 16.85 +/- 0.78 0.035% * 0.5431% (0.69 0.02 0.02) = 0.001% QD1 LEU 63 - HN ASN 28 15.67 +/- 0.51 0.051% * 0.1220% (0.15 0.02 0.02) = 0.000% QD2 LEU 115 - HN ASN 28 21.88 +/- 0.60 0.007% * 0.3251% (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 = 3.12, residual support = 25.1: HA VAL 24 - HN TRP 27 3.29 +/- 0.04 99.979% * 99.0492% (0.99 3.12 25.07) = 100.000% kept HA LYS+ 38 - HN TRP 27 16.97 +/- 0.31 0.005% * 0.4659% (0.73 0.02 0.02) = 0.000% HA VAL 24 - HN ALA 91 16.09 +/- 0.63 0.008% * 0.0786% (0.12 0.02 0.02) = 0.000% HA ALA 61 - HN TRP 27 18.35 +/- 0.43 0.003% * 0.1124% (0.18 0.02 0.02) = 0.000% HD2 PRO 68 - HN TRP 27 22.07 +/- 1.10 0.001% * 0.1980% (0.31 0.02 0.02) = 0.000% HA ALA 61 - HN ALA 91 18.85 +/- 0.53 0.003% * 0.0139% (0.02 0.02 0.02) = 0.000% HA LYS+ 38 - HN ALA 91 26.43 +/- 0.60 0.000% * 0.0576% (0.09 0.02 0.02) = 0.000% HD2 PRO 68 - HN ALA 91 26.76 +/- 1.12 0.000% * 0.0245% (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 = 5.26, residual support = 96.4: O HB2 TRP 27 - HN TRP 27 2.27 +/- 0.07 99.720% * 99.3035% (0.99 5.26 96.41) = 100.000% kept HD2 PRO 93 - HN ALA 91 7.39 +/- 0.66 0.126% * 0.0467% (0.12 0.02 0.02) = 0.000% HA THR 77 - HN ALA 91 6.91 +/- 0.73 0.150% * 0.0248% (0.07 0.02 0.02) = 0.000% HA THR 77 - HN TRP 27 12.56 +/- 0.36 0.004% * 0.2005% (0.53 0.02 0.02) = 0.000% HD2 PRO 93 - HN TRP 27 22.07 +/- 0.41 0.000% * 0.3778% (0.99 0.02 0.02) = 0.000% HB2 TRP 27 - HN ALA 91 16.48 +/- 0.60 0.001% * 0.0467% (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 = 5.53, residual support = 96.4: O HB3 TRP 27 - HN TRP 27 2.68 +/- 0.09 99.950% * 98.7654% (0.99 5.53 96.41) = 100.000% kept QE LYS+ 106 - HN ALA 91 10.95 +/- 1.55 0.031% * 0.0270% (0.07 0.02 0.02) = 0.000% HB2 PHE 97 - HN TRP 27 18.59 +/- 0.34 0.001% * 0.3536% (0.98 0.02 0.02) = 0.000% QE LYS+ 106 - HN TRP 27 17.93 +/- 1.22 0.001% * 0.2188% (0.61 0.02 0.02) = 0.000% HB3 PHE 60 - HN TRP 27 16.92 +/- 0.54 0.002% * 0.1483% (0.41 0.02 0.02) = 0.000% QE LYS+ 99 - HN TRP 27 18.64 +/- 0.48 0.001% * 0.1898% (0.53 0.02 0.02) = 0.000% HB3 TRP 27 - HN ALA 91 15.58 +/- 0.63 0.003% * 0.0442% (0.12 0.02 0.02) = 0.000% HB3 PHE 60 - HN ALA 91 13.79 +/- 0.52 0.006% * 0.0183% (0.05 0.02 0.02) = 0.000% QE LYS+ 38 - HN TRP 27 18.45 +/- 0.60 0.001% * 0.1003% (0.28 0.02 0.02) = 0.000% HB2 PHE 97 - HN ALA 91 16.45 +/- 0.66 0.002% * 0.0437% (0.12 0.02 0.02) = 0.000% QE LYS+ 102 - HN TRP 27 18.01 +/- 1.50 0.001% * 0.0488% (0.14 0.02 0.02) = 0.000% QE LYS+ 99 - HN ALA 91 22.20 +/- 0.45 0.000% * 0.0234% (0.07 0.02 0.02) = 0.000% QE LYS+ 102 - HN ALA 91 20.05 +/- 1.05 0.001% * 0.0060% (0.02 0.02 0.02) = 0.000% QE LYS+ 38 - HN ALA 91 27.63 +/- 0.82 0.000% * 0.0124% (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 = 0.75, residual support = 1.5: HB3 CYS 21 - HN TRP 27 3.87 +/- 0.18 99.859% * 96.3539% (0.53 0.75 1.50) = 99.998% kept HG2 MET 96 - HN TRP 27 14.17 +/- 0.81 0.046% * 2.9625% (0.61 0.02 0.02) = 0.001% HG2 MET 96 - HN ALA 91 12.83 +/- 0.83 0.080% * 0.3661% (0.07 0.02 0.02) = 0.000% HB3 CYS 21 - HN ALA 91 16.91 +/- 0.87 0.015% * 0.3175% (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 = 4.44, residual support = 22.2: QG2 THR 26 - HN TRP 27 3.02 +/- 0.28 99.881% * 97.5833% (0.98 4.44 22.19) = 100.000% kept HB2 LYS+ 74 - HN TRP 27 11.31 +/- 0.57 0.045% * 0.3592% (0.80 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN TRP 27 13.83 +/- 0.42 0.013% * 0.0786% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN TRP 27 20.59 +/- 1.04 0.001% * 0.4476% (1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HN ALA 91 14.60 +/- 0.86 0.011% * 0.0444% (0.10 0.02 0.02) = 0.000% QG2 THR 26 - HN ALA 91 16.03 +/- 0.48 0.005% * 0.0543% (0.12 0.02 0.02) = 0.000% QD LYS+ 66 - HN TRP 27 22.61 +/- 0.86 0.001% * 0.3428% (0.76 0.02 0.02) = 0.000% HB3 LEU 40 - HN TRP 27 18.17 +/- 0.53 0.002% * 0.0888% (0.20 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN TRP 27 24.78 +/- 1.73 0.000% * 0.4476% (1.00 0.02 0.02) = 0.000% HG LEU 104 - HN TRP 27 19.68 +/- 0.49 0.002% * 0.1247% (0.28 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN ALA 91 13.32 +/- 0.96 0.018% * 0.0097% (0.02 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN ALA 91 13.62 +/- 0.82 0.014% * 0.0110% (0.02 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN ALA 91 20.78 +/- 0.94 0.001% * 0.0553% (0.12 0.02 0.02) = 0.000% HB3 LYS+ 121 - HN TRP 27 25.10 +/- 1.05 0.000% * 0.1247% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN ALA 91 22.68 +/- 0.88 0.001% * 0.0553% (0.12 0.02 0.02) = 0.000% QD LYS+ 66 - HN ALA 91 22.55 +/- 1.23 0.001% * 0.0424% (0.09 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN TRP 27 25.91 +/- 0.48 0.000% * 0.0888% (0.20 0.02 0.02) = 0.000% HG LEU 104 - HN ALA 91 20.67 +/- 0.71 0.001% * 0.0154% (0.03 0.02 0.02) = 0.000% HB3 LYS+ 121 - HN ALA 91 21.76 +/- 0.69 0.001% * 0.0154% (0.03 0.02 0.02) = 0.000% HB3 LEU 40 - HN ALA 91 23.08 +/- 0.55 0.001% * 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 = 0.769, support = 2.27, residual support = 7.31: QD2 LEU 80 - HN TRP 27 4.03 +/- 0.46 71.989% * 57.4012% (0.76 2.40 6.76) = 89.217% kept QD1 LEU 73 - HN TRP 27 5.66 +/- 0.41 11.779% * 32.7177% (1.00 1.05 13.89) = 8.320% kept QG1 VAL 83 - HN TRP 27 5.33 +/- 0.44 15.044% * 7.5747% (0.15 1.57 4.90) = 2.460% kept QG2 VAL 41 - HN TRP 27 8.95 +/- 0.28 0.629% * 0.0848% (0.14 0.02 0.02) = 0.001% QD1 LEU 63 - HN TRP 27 15.38 +/- 0.47 0.024% * 0.6250% (1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HN ALA 91 11.73 +/- 0.56 0.128% * 0.0591% (0.09 0.02 0.02) = 0.000% QD2 LEU 63 - HN TRP 27 16.84 +/- 0.89 0.014% * 0.3799% (0.61 0.02 0.02) = 0.000% QD1 LEU 63 - HN ALA 91 13.54 +/- 0.50 0.054% * 0.0772% (0.12 0.02 0.02) = 0.000% QD1 LEU 104 - HN TRP 27 17.79 +/- 0.78 0.011% * 0.3295% (0.53 0.02 0.02) = 0.000% QG1 VAL 83 - HN ALA 91 10.79 +/- 0.42 0.205% * 0.0119% (0.02 0.02 0.02) = 0.000% QD1 LEU 73 - HN ALA 91 14.81 +/- 0.64 0.031% * 0.0772% (0.12 0.02 0.02) = 0.000% QD2 LEU 115 - HN ALA 91 15.25 +/- 0.74 0.028% * 0.0620% (0.10 0.02 0.02) = 0.000% QD2 LEU 115 - HN TRP 27 21.37 +/- 0.62 0.003% * 0.5016% (0.80 0.02 0.02) = 0.000% QD2 LEU 63 - HN ALA 91 15.65 +/- 0.55 0.023% * 0.0469% (0.07 0.02 0.02) = 0.000% QD1 LEU 104 - HN ALA 91 18.60 +/- 0.70 0.008% * 0.0407% (0.07 0.02 0.02) = 0.000% QG2 VAL 41 - HN ALA 91 14.98 +/- 0.65 0.029% * 0.0105% (0.02 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.06 A, kept. Peak 1137 (0.14, 7.73, 123.24 ppm): 4 chemical-shift based assignments, quality = 0.932, support = 0.0197, residual support = 1.35: QG2 VAL 75 - HN TRP 27 5.85 +/- 0.25 94.655% * 43.3149% (0.95 0.02 1.37) = 98.537% kept QG2 VAL 42 - HN TRP 27 13.20 +/- 0.83 0.798% * 45.6877% (1.00 0.02 0.02) = 0.876% QG2 VAL 75 - HN ALA 91 9.99 +/- 0.60 4.173% * 5.3521% (0.12 0.02 0.02) = 0.537% QG2 VAL 42 - HN ALA 91 14.83 +/- 0.56 0.374% * 5.6453% (0.12 0.02 0.02) = 0.051% Distance limit 4.37 A violated in 20 structures by 1.49 A, eliminated. Peak unassigned. Peak 1138 (4.49, 10.20, 129.00 ppm): 4 chemical-shift based assignments, quality = 0.994, support = 0.0199, residual support = 96.0: HA TRP 27 - HE1 TRP 27 6.05 +/- 0.07 99.570% * 30.5528% (1.00 0.02 96.41) = 99.626% kept HA ALA 91 - HE1 TRP 27 16.86 +/- 0.47 0.216% * 28.9660% (0.95 0.02 0.02) = 0.205% HA VAL 107 - HE1 TRP 27 17.30 +/- 0.36 0.184% * 25.5766% (0.84 0.02 0.02) = 0.155% HA PRO 52 - HE1 TRP 27 23.49 +/- 0.43 0.029% * 14.9047% (0.49 0.02 0.02) = 0.014% Distance limit 4.71 A violated in 20 structures by 1.34 A, eliminated. Peak unassigned. Peak 1139 (0.59, 10.20, 129.00 ppm): 7 chemical-shift based assignments, quality = 0.449, support = 0.99, residual support = 5.23: QG1 VAL 83 - HE1 TRP 27 2.68 +/- 0.63 96.247% * 19.8110% (0.41 1.00 4.90) = 92.936% kept QD2 LEU 80 - HE1 TRP 27 5.59 +/- 0.87 1.985% * 43.6453% (0.99 0.91 6.76) = 4.223% kept QD1 LEU 73 - HE1 TRP 27 5.98 +/- 0.28 1.732% * 33.6391% (0.87 0.80 13.89) = 2.840% kept QD1 LEU 63 - HE1 TRP 27 13.06 +/- 0.44 0.015% * 0.8369% (0.87 0.02 0.02) = 0.001% QD1 LEU 104 - HE1 TRP 27 13.93 +/- 0.82 0.011% * 0.8369% (0.87 0.02 0.02) = 0.000% QD2 LEU 63 - HE1 TRP 27 14.60 +/- 0.88 0.008% * 0.2682% (0.28 0.02 0.02) = 0.000% QD2 LEU 115 - HE1 TRP 27 18.91 +/- 0.64 0.002% * 0.9626% (1.00 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 = 0.65, support = 1.38, residual support = 9.87: QD2 LEU 31 - HE1 TRP 27 4.52 +/- 0.56 60.840% * 39.1879% (0.31 1.87 13.06) = 50.029% kept QG2 VAL 43 - HE1 TRP 27 4.96 +/- 0.57 39.160% * 60.8121% (0.99 0.90 6.68) = 49.971% kept Distance limit 3.77 A violated in 1 structures by 0.33 A, kept. Peak 1141 (2.19, 8.12, 116.43 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 5.45, residual support = 28.1: HB2 GLU- 25 - HN THR 26 2.72 +/- 0.17 94.570% * 98.9319% (0.90 5.45 28.11) = 99.995% kept HG3 GLU- 29 - HN THR 26 4.66 +/- 0.54 5.424% * 0.0801% (0.20 0.02 1.88) = 0.005% QG GLN 17 - HN THR 26 15.91 +/- 1.43 0.003% * 0.3240% (0.80 0.02 0.02) = 0.000% HB2 MET 96 - HN THR 26 15.75 +/- 0.31 0.003% * 0.1249% (0.31 0.02 0.02) = 0.000% HB VAL 70 - HN THR 26 19.87 +/- 0.66 0.001% * 0.2938% (0.73 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN THR 26 21.19 +/- 0.14 0.000% * 0.2454% (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 = 28.1: HB3 GLU- 25 - HN THR 26 3.09 +/- 0.20 98.577% * 95.5051% (0.57 5.27 28.11) = 99.993% kept HG3 GLN 30 - HN THR 26 6.80 +/- 0.53 1.071% * 0.5352% (0.84 0.02 5.80) = 0.006% HB2 GLN 30 - HN THR 26 8.46 +/- 0.58 0.283% * 0.3371% (0.53 0.02 5.80) = 0.001% HB ILE 19 - HN THR 26 10.86 +/- 0.42 0.059% * 0.1268% (0.20 0.02 0.02) = 0.000% QB GLU- 15 - HN THR 26 16.78 +/- 0.66 0.004% * 0.4897% (0.76 0.02 0.02) = 0.000% HB2 GLN 17 - HN THR 26 17.47 +/- 0.31 0.003% * 0.4897% (0.76 0.02 0.02) = 0.000% HB3 GLU- 100 - HN THR 26 21.23 +/- 0.54 0.001% * 0.3886% (0.61 0.02 0.02) = 0.000% HB3 PRO 68 - HN THR 26 24.10 +/- 1.53 0.001% * 0.6393% (1.00 0.02 0.02) = 0.000% HB VAL 108 - HN THR 26 22.77 +/- 1.10 0.001% * 0.1978% (0.31 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN THR 26 29.89 +/- 0.47 0.000% * 0.5352% (0.84 0.02 0.02) = 0.000% HB ILE 119 - HN THR 26 27.91 +/- 0.75 0.000% * 0.3371% (0.53 0.02 0.02) = 0.000% QB GLU- 114 - HN THR 26 25.32 +/- 0.58 0.000% * 0.1598% (0.25 0.02 0.02) = 0.000% HG2 PRO 68 - HN THR 26 24.70 +/- 0.73 0.000% * 0.0989% (0.15 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN THR 26 27.93 +/- 0.71 0.000% * 0.1598% (0.25 0.02 0.02) = 0.000% Distance limit 3.85 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 = 35.4: QG2 THR 26 - HN THR 26 3.39 +/- 0.09 99.956% * 98.0844% (0.95 4.46 35.40) = 100.000% kept HB2 LYS+ 74 - HN THR 26 12.77 +/- 0.65 0.038% * 0.4610% (0.99 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN THR 26 21.98 +/- 1.04 0.001% * 0.4171% (0.90 0.02 0.02) = 0.000% HB3 LEU 40 - HN THR 26 20.31 +/- 0.54 0.002% * 0.2085% (0.45 0.02 0.02) = 0.000% QD LYS+ 66 - HN THR 26 24.20 +/- 0.85 0.001% * 0.2085% (0.45 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN THR 26 27.23 +/- 1.78 0.000% * 0.3885% (0.84 0.02 0.02) = 0.000% QB ALA 120 - HN THR 26 26.26 +/- 0.43 0.000% * 0.1160% (0.25 0.02 0.02) = 0.000% HG LEU 115 - HN THR 26 27.85 +/- 1.28 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 = 0.581, support = 0.0197, residual support = 0.0197: HB3 LEU 80 - HN THR 26 8.20 +/- 0.79 62.933% * 8.4695% (0.53 0.02 0.02) = 57.310% kept HB2 LEU 31 - HN THR 26 9.25 +/- 0.26 31.262% * 11.0578% (0.69 0.02 0.02) = 37.169% kept QG2 THR 77 - HN THR 26 13.47 +/- 0.38 3.369% * 7.8357% (0.49 0.02 0.02) = 2.838% kept QB ALA 88 - HN THR 26 17.18 +/- 0.27 0.764% * 13.9639% (0.87 0.02 0.02) = 1.148% kept HG2 LYS+ 38 - HN THR 26 19.81 +/- 0.32 0.333% * 16.0623% (1.00 0.02 0.02) = 0.574% HB3 ASP- 44 - HN THR 26 16.94 +/- 0.48 0.836% * 4.9686% (0.31 0.02 0.02) = 0.447% HG2 LYS+ 99 - HN THR 26 22.20 +/- 0.67 0.164% * 15.5357% (0.97 0.02 0.02) = 0.274% HB2 LEU 63 - HN THR 26 20.67 +/- 0.73 0.253% * 6.6181% (0.41 0.02 0.02) = 0.180% HG2 LYS+ 111 - HN THR 26 29.40 +/- 0.46 0.030% * 12.3026% (0.76 0.02 0.02) = 0.040% QB ALA 124 - HN THR 26 26.73 +/- 0.99 0.056% * 3.1858% (0.20 0.02 0.02) = 0.019% Distance limit 4.42 A violated in 20 structures by 3.15 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 = 38.7: O HA VAL 24 - HN GLU- 25 3.62 +/- 0.01 99.994% * 99.4530% (0.92 5.63 38.68) = 100.000% kept HA LYS+ 38 - HN GLU- 25 19.98 +/- 0.37 0.004% * 0.1574% (0.41 0.02 0.02) = 0.000% HA ALA 61 - HN GLU- 25 21.89 +/- 0.42 0.002% * 0.1574% (0.41 0.02 0.02) = 0.000% HD2 PRO 68 - HN GLU- 25 25.96 +/- 1.07 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 = 6.15, residual support = 126.9: O HB2 GLU- 25 - HN GLU- 25 2.53 +/- 0.49 98.675% * 98.5851% (0.61 6.15 126.93) = 99.997% kept HG3 GLU- 29 - HN GLU- 25 5.88 +/- 0.34 0.975% * 0.2371% (0.45 0.02 0.29) = 0.002% HB3 GLU- 29 - HN GLU- 25 7.42 +/- 0.79 0.347% * 0.0816% (0.15 0.02 0.29) = 0.000% QG GLN 17 - HN GLU- 25 18.24 +/- 1.40 0.001% * 0.2574% (0.49 0.02 0.02) = 0.000% HB2 GLN 90 - HN GLU- 25 17.92 +/- 1.01 0.001% * 0.1470% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLU- 25 22.59 +/- 0.23 0.000% * 0.4743% (0.90 0.02 0.02) = 0.000% HB VAL 70 - HN GLU- 25 21.87 +/- 0.70 0.000% * 0.2174% (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 = 5.98, residual support = 126.9: O HB3 GLU- 25 - HN GLU- 25 2.78 +/- 0.67 99.774% * 96.0219% (0.57 5.98 126.93) = 99.999% kept HG3 GLN 30 - HN GLU- 25 9.31 +/- 0.51 0.132% * 0.4737% (0.84 0.02 0.02) = 0.001% HB2 GLN 30 - HN GLU- 25 10.61 +/- 0.59 0.073% * 0.2984% (0.53 0.02 0.02) = 0.000% HB ILE 19 - HN GLU- 25 13.34 +/- 0.42 0.015% * 0.1122% (0.20 0.02 0.02) = 0.000% QB GLU- 15 - HN GLU- 25 19.19 +/- 0.67 0.002% * 0.4334% (0.76 0.02 0.02) = 0.000% HB2 GLN 17 - HN GLU- 25 19.99 +/- 0.28 0.001% * 0.4334% (0.76 0.02 0.02) = 0.000% HB3 GLU- 100 - HN GLU- 25 22.19 +/- 0.61 0.001% * 0.3440% (0.61 0.02 0.02) = 0.000% HB3 PRO 68 - HN GLU- 25 26.49 +/- 1.44 0.000% * 0.5658% (1.00 0.02 0.02) = 0.000% HB VAL 108 - HN GLU- 25 22.79 +/- 1.10 0.001% * 0.1750% (0.31 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN GLU- 25 30.39 +/- 0.54 0.000% * 0.4737% (0.84 0.02 0.02) = 0.000% HB ILE 119 - HN GLU- 25 29.29 +/- 0.82 0.000% * 0.2984% (0.53 0.02 0.02) = 0.000% QB GLU- 114 - HN GLU- 25 25.82 +/- 0.56 0.000% * 0.1414% (0.25 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN GLU- 25 28.89 +/- 0.76 0.000% * 0.1414% (0.25 0.02 0.02) = 0.000% HG2 PRO 68 - HN GLU- 25 27.00 +/- 0.82 0.000% * 0.0875% (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 = 3.35, residual support = 6.43: QG2 THR 23 - HN GLU- 25 4.26 +/- 0.06 99.697% * 98.6491% (0.73 3.35 6.43) = 99.999% kept QG2 THR 77 - HN GLU- 25 13.37 +/- 0.43 0.107% * 0.5891% (0.73 0.02 0.02) = 0.001% QB ALA 34 - HN GLU- 25 12.57 +/- 0.13 0.152% * 0.3045% (0.38 0.02 0.02) = 0.000% QB ALA 88 - HN GLU- 25 16.32 +/- 0.37 0.032% * 0.2767% (0.34 0.02 0.02) = 0.000% QG2 ILE 56 - HN GLU- 25 19.49 +/- 1.13 0.011% * 0.1806% (0.22 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.06 A, kept. Peak 1149 (1.07, 8.78, 120.28 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 4.8, residual support = 38.7: QG2 VAL 24 - HN GLU- 25 3.54 +/- 0.16 99.997% * 99.2746% (0.97 4.80 38.68) = 100.000% kept HG LEU 63 - HN GLU- 25 23.77 +/- 0.77 0.001% * 0.3721% (0.87 0.02 0.02) = 0.000% QG1 VAL 107 - HN GLU- 25 21.65 +/- 0.32 0.002% * 0.1610% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 112 - HN GLU- 25 31.53 +/- 1.25 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 = 5.4, residual support = 126.9: HG2 GLU- 25 - HN GLU- 25 3.77 +/- 0.35 99.976% * 99.4440% (0.97 5.40 126.93) = 100.000% kept HB3 TRP 87 - HN GLU- 25 16.01 +/- 0.44 0.020% * 0.1179% (0.31 0.02 0.02) = 0.000% HB3 PHE 95 - HN GLU- 25 21.18 +/- 0.38 0.004% * 0.1859% (0.49 0.02 0.02) = 0.000% HG2 GLN 116 - HN GLU- 25 31.95 +/- 0.76 0.000% * 0.1570% (0.41 0.02 0.02) = 0.000% HG3 GLN 116 - HN GLU- 25 33.50 +/- 0.71 0.000% * 0.0952% (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 2.81 +/- 0.02 99.999% * 99.2920% (0.92 4.34 65.60) = 100.000% kept HA ALA 61 - HN VAL 24 20.87 +/- 0.37 0.001% * 0.2037% (0.41 0.02 0.02) = 0.000% HA LYS+ 38 - HN VAL 24 21.07 +/- 0.36 0.001% * 0.2037% (0.41 0.02 0.02) = 0.000% HD2 PRO 68 - HN VAL 24 26.01 +/- 1.06 0.000% * 0.3006% (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 2.45 +/- 0.12 99.616% * 98.7876% (0.95 4.68 65.60) = 100.000% kept HB3 GLU- 79 - HN VAL 24 6.49 +/- 0.74 0.374% * 0.0688% (0.15 0.02 0.02) = 0.000% QB GLN 32 - HN VAL 24 11.60 +/- 0.39 0.009% * 0.4000% (0.90 0.02 0.02) = 0.000% HG3 GLU- 100 - HN VAL 24 23.50 +/- 0.52 0.000% * 0.4372% (0.98 0.02 0.02) = 0.000% HB2 PRO 68 - HN VAL 24 26.41 +/- 1.07 0.000% * 0.3064% (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 3.48 +/- 0.22 99.846% * 99.1635% (0.73 5.44 25.34) = 100.000% kept QG2 THR 77 - HN VAL 24 11.38 +/- 0.41 0.094% * 0.3648% (0.73 0.02 0.02) = 0.000% QB ALA 34 - HN VAL 24 13.24 +/- 0.12 0.036% * 0.1885% (0.38 0.02 0.02) = 0.000% QB ALA 88 - HN VAL 24 14.88 +/- 0.39 0.018% * 0.1714% (0.34 0.02 0.02) = 0.000% QG2 ILE 56 - HN VAL 24 17.98 +/- 1.16 0.006% * 0.1118% (0.22 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.01 A, kept. Peak 1154 (1.10, 9.21, 123.27 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 4.09, residual support = 65.6: QG1 VAL 24 - HN VAL 24 1.99 +/- 0.14 97.395% * 98.7024% (0.90 4.09 65.60) = 99.997% kept QG2 VAL 24 - HN VAL 24 3.69 +/- 0.01 2.603% * 0.1065% (0.20 0.02 65.60) = 0.003% HB3 LEU 31 - HN VAL 24 12.39 +/- 0.24 0.002% * 0.1199% (0.22 0.02 0.02) = 0.000% QG1 VAL 107 - HN VAL 24 20.59 +/- 0.32 0.000% * 0.5336% (0.99 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN VAL 24 31.12 +/- 0.80 0.000% * 0.4311% (0.80 0.02 0.02) = 0.000% HG13 ILE 119 - HN VAL 24 25.84 +/- 1.12 0.000% * 0.1065% (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 = 3.13, residual support = 12.7: QD2 LEU 80 - HN VAL 24 2.78 +/- 0.40 96.451% * 96.5930% (0.76 3.13 12.68) = 99.994% kept QG1 VAL 83 - HN VAL 24 5.37 +/- 0.77 3.418% * 0.1246% (0.15 0.02 0.22) = 0.005% QD1 LEU 73 - HN VAL 24 9.01 +/- 0.32 0.109% * 0.8058% (1.00 0.02 0.02) = 0.001% QG2 VAL 41 - HN VAL 24 12.09 +/- 0.29 0.018% * 0.1093% (0.14 0.02 0.02) = 0.000% QD1 LEU 63 - HN VAL 24 17.61 +/- 0.50 0.002% * 0.8058% (1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HN VAL 24 19.32 +/- 0.83 0.001% * 0.4898% (0.61 0.02 0.02) = 0.000% QD1 LEU 104 - HN VAL 24 20.59 +/- 0.83 0.001% * 0.4249% (0.53 0.02 0.02) = 0.000% QD2 LEU 115 - HN VAL 24 23.05 +/- 0.62 0.000% * 0.6467% (0.80 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 = 5.05, residual support = 23.1: HB2 HIS 22 - HN THR 23 4.52 +/- 0.08 99.969% * 99.6140% (0.99 5.05 23.10) = 100.000% kept HA LEU 63 - HN THR 23 20.43 +/- 0.52 0.012% * 0.3321% (0.84 0.02 0.02) = 0.000% HA2 GLY 101 - HN THR 23 19.26 +/- 1.77 0.019% * 0.0538% (0.14 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.15 A, kept. Peak 1157 (3.23, 7.33, 104.59 ppm): 3 chemical-shift based assignments, quality = 0.764, support = 5.67, residual support = 23.1: HB3 HIS 22 - HN THR 23 4.11 +/- 0.19 99.984% * 99.7196% (0.76 5.67 23.10) = 100.000% kept HB2 PHE 95 - HN THR 23 18.24 +/- 0.45 0.014% * 0.0911% (0.20 0.02 0.02) = 0.000% HD3 ARG+ 54 - HN THR 23 24.47 +/- 1.17 0.002% * 0.1893% (0.41 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.01 A, kept. Peak 1158 (2.58, 7.33, 104.59 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 1.91, residual support = 4.06: HB3 CYS 21 - HN THR 23 3.50 +/- 0.42 100.000% *100.0000% (1.00 1.91 4.06) = 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 = 2.16, residual support = 14.6: QG2 THR 26 - HN THR 23 2.87 +/- 0.33 99.833% * 95.0597% (0.73 2.16 14.55) = 99.998% kept HB2 LYS+ 74 - HN THR 23 9.17 +/- 0.82 0.162% * 1.1451% (0.95 0.02 0.02) = 0.002% HG2 LYS+ 65 - HN THR 23 19.39 +/- 1.01 0.001% * 0.7831% (0.65 0.02 0.02) = 0.000% HB3 LEU 40 - HN THR 23 19.72 +/- 0.60 0.001% * 0.8790% (0.73 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN THR 23 25.13 +/- 1.77 0.000% * 0.6853% (0.57 0.02 0.02) = 0.000% HG LEU 115 - HN THR 23 24.53 +/- 1.24 0.000% * 0.5892% (0.49 0.02 0.02) = 0.000% QB ALA 120 - HN THR 23 24.27 +/- 0.45 0.000% * 0.5892% (0.49 0.02 0.02) = 0.000% QD LYS+ 66 - HN THR 23 22.12 +/- 0.96 0.001% * 0.2695% (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 = 4.79, residual support = 19.3: QG2 THR 23 - HN THR 23 3.49 +/- 0.30 99.724% * 97.7192% (0.41 4.79 19.34) = 99.998% kept QG2 THR 77 - HN THR 23 10.15 +/- 0.42 0.183% * 0.9580% (0.97 0.02 0.02) = 0.002% QB ALA 34 - HN THR 23 11.76 +/- 0.24 0.074% * 0.1532% (0.15 0.02 0.02) = 0.000% QB ALA 88 - HN THR 23 15.22 +/- 0.38 0.016% * 0.6422% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN THR 23 21.40 +/- 0.45 0.002% * 0.3064% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN THR 23 22.09 +/- 0.69 0.002% * 0.2210% (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 = 0.315, support = 2.25, residual support = 7.33: QD2 LEU 80 - HN THR 23 3.29 +/- 0.80 55.085% * 45.2112% (0.20 2.96 7.33) = 53.120% kept QD1 LEU 80 - HN THR 23 3.58 +/- 1.23 44.306% * 49.5953% (0.45 1.43 7.33) = 46.869% kept QD1 LEU 73 - HN THR 23 6.83 +/- 0.32 0.531% * 0.8113% (0.53 0.02 0.02) = 0.009% QG2 VAL 41 - HN THR 23 10.40 +/- 0.25 0.047% * 0.9976% (0.65 0.02 0.02) = 0.001% QD2 LEU 98 - HN THR 23 11.52 +/- 0.68 0.023% * 0.6914% (0.45 0.02 0.02) = 0.000% QD1 LEU 63 - HN THR 23 15.03 +/- 0.56 0.005% * 0.8113% (0.53 0.02 0.02) = 0.000% QD2 LEU 63 - HN THR 23 16.70 +/- 0.86 0.003% * 1.5386% (1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HN THR 23 20.44 +/- 0.60 0.001% * 0.3433% (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 = 3.45, residual support = 33.5: O HB3 HIS 22 - HN HIS 22 2.58 +/- 0.10 100.000% * 99.5721% (0.98 3.45 33.55) = 100.000% kept HD3 ARG+ 54 - HN HIS 22 23.41 +/- 1.27 0.000% * 0.4279% (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 = 6.49, residual support = 161.8: HG3 ARG+ 54 - HN ARG+ 54 3.21 +/- 0.45 80.631% * 94.9867% (0.26 6.50 162.06) = 99.813% kept QB ALA 57 - HN ARG+ 54 4.38 +/- 0.41 17.508% * 0.8033% (0.72 0.02 0.02) = 0.183% QB ALA 57 - HN ASP- 62 6.25 +/- 0.13 1.603% * 0.1503% (0.14 0.02 0.02) = 0.003% HD2 LYS+ 74 - HN ARG+ 54 11.86 +/- 0.41 0.036% * 0.4713% (0.42 0.02 0.02) = 0.000% HD2 LYS+ 74 - HN ASP- 62 9.68 +/- 0.52 0.140% * 0.0882% (0.08 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN ARG+ 54 14.26 +/- 0.52 0.012% * 0.8417% (0.76 0.02 0.02) = 0.000% HB3 LEU 123 - HN ASP- 62 12.74 +/- 1.04 0.043% * 0.1928% (0.17 0.02 0.02) = 0.000% HG3 ARG+ 54 - HN ASP- 62 13.65 +/- 1.09 0.020% * 0.0547% (0.05 0.02 0.02) = 0.000% HB3 LEU 123 - HN ARG+ 54 22.66 +/- 1.04 0.001% * 1.0304% (0.93 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN ASP- 62 17.57 +/- 0.53 0.003% * 0.1575% (0.14 0.02 0.02) = 0.000% QD LYS+ 33 - HN ASP- 62 18.82 +/- 1.69 0.003% * 0.1928% (0.17 0.02 0.02) = 0.000% QD LYS+ 33 - HN ARG+ 54 25.92 +/- 1.35 0.000% * 1.0304% (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 = 3.43, residual support = 28.9: O HB2 CYS 21 - HN CYS 21 2.34 +/- 0.17 99.974% * 99.4062% (0.90 3.43 28.88) = 100.000% kept HB2 PHE 45 - HN CYS 21 10.36 +/- 0.25 0.015% * 0.1130% (0.18 0.02 0.02) = 0.000% QE LYS+ 111 - HN ILE 119 11.31 +/- 0.85 0.009% * 0.0629% (0.10 0.02 0.02) = 0.000% HB2 PHE 45 - HN ILE 119 15.17 +/- 0.41 0.002% * 0.0357% (0.06 0.02 0.02) = 0.000% HB2 CYS 21 - HN ILE 119 20.56 +/- 0.47 0.000% * 0.1829% (0.28 0.02 0.02) = 0.000% QE LYS+ 111 - HN CYS 21 22.18 +/- 0.31 0.000% * 0.1992% (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 = 3.35, residual support = 28.9: O HB3 CYS 21 - HN CYS 21 3.50 +/- 0.17 99.932% * 98.9174% (0.53 3.35 28.88) = 100.000% kept HG2 MET 96 - HN CYS 21 13.04 +/- 0.62 0.041% * 0.6809% (0.61 0.02 0.02) = 0.000% HG2 MET 96 - HN ILE 119 14.03 +/- 0.43 0.025% * 0.2151% (0.19 0.02 0.02) = 0.000% HB3 CYS 21 - HN ILE 119 22.16 +/- 0.45 0.002% * 0.1866% (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 = 0.305, support = 0.0192, residual support = 0.198: HG LEU 123 - HN ILE 119 6.54 +/- 0.59 51.244% * 3.5886% (0.32 0.02 0.30) = 64.143% kept QB LYS+ 66 - HN ILE 119 7.83 +/- 0.51 17.909% * 2.1815% (0.19 0.02 0.02) = 13.627% kept HB3 ASP- 105 - HN ILE 119 7.52 +/- 0.23 21.756% * 1.1101% (0.10 0.02 0.02) = 8.424% kept HB VAL 41 - HN CYS 21 11.18 +/- 0.67 2.144% * 9.1141% (0.80 0.02 0.02) = 6.815% kept QB LYS+ 33 - HN CYS 21 10.96 +/- 0.51 2.376% * 2.5341% (0.22 0.02 0.02) = 2.100% kept HG12 ILE 103 - HN CYS 21 15.63 +/- 0.72 0.286% * 10.5070% (0.92 0.02 0.02) = 1.048% kept QB LYS+ 66 - HN CYS 21 15.83 +/- 0.50 0.261% * 6.9036% (0.61 0.02 0.02) = 0.628% HG12 ILE 103 - HN ILE 119 15.00 +/- 0.74 0.358% * 3.3201% (0.29 0.02 0.02) = 0.415% HG2 PRO 93 - HN ILE 119 12.81 +/- 0.46 0.919% * 1.2268% (0.11 0.02 0.02) = 0.393% HB3 PRO 52 - HN ILE 119 16.37 +/- 0.67 0.212% * 3.5886% (0.32 0.02 0.02) = 0.265% HG3 PRO 68 - HN ILE 119 15.03 +/- 1.73 0.469% * 1.4786% (0.13 0.02 0.02) = 0.242% HB VAL 41 - HN ILE 119 16.22 +/- 0.72 0.228% * 2.8799% (0.25 0.02 0.02) = 0.229% HB3 GLN 90 - HN CYS 21 15.44 +/- 1.28 0.329% * 1.9934% (0.18 0.02 0.02) = 0.229% HB3 PRO 52 - HN CYS 21 20.25 +/- 0.47 0.058% * 11.3569% (1.00 0.02 0.02) = 0.228% HG2 PRO 93 - HN CYS 21 17.19 +/- 0.48 0.157% * 3.8825% (0.34 0.02 0.02) = 0.212% HB ILE 103 - HN CYS 21 18.19 +/- 0.68 0.115% * 4.2718% (0.38 0.02 0.02) = 0.171% HG3 PRO 68 - HN CYS 21 19.16 +/- 0.76 0.086% * 4.6793% (0.41 0.02 0.02) = 0.141% HB ILE 103 - HN ILE 119 15.69 +/- 0.28 0.264% * 1.3499% (0.12 0.02 0.02) = 0.124% HG LEU 123 - HN CYS 21 22.63 +/- 0.87 0.030% * 11.3569% (1.00 0.02 0.02) = 0.121% HG2 ARG+ 54 - HN CYS 21 19.20 +/- 0.98 0.080% * 3.8825% (0.34 0.02 0.02) = 0.108% HB3 ASP- 105 - HN CYS 21 18.91 +/- 0.44 0.087% * 3.5131% (0.31 0.02 0.02) = 0.107% HG2 ARG+ 54 - HN ILE 119 17.31 +/- 1.06 0.178% * 1.2268% (0.11 0.02 0.02) = 0.076% QB LYS+ 102 - HN CYS 21 18.28 +/- 0.55 0.109% * 1.9934% (0.18 0.02 0.02) = 0.076% QB LYS+ 102 - HN ILE 119 15.72 +/- 0.46 0.266% * 0.6299% (0.06 0.02 0.02) = 0.058% QB LYS+ 33 - HN ILE 119 21.08 +/- 0.53 0.046% * 0.8007% (0.07 0.02 0.02) = 0.013% HB3 GLN 90 - HN ILE 119 22.15 +/- 0.57 0.034% * 0.6299% (0.06 0.02 0.02) = 0.007% Distance limit 3.50 A violated in 20 structures by 2.35 A, eliminated. Peak unassigned. Peak 1168 (1.13, 7.93, 121.01 ppm): 14 chemical-shift based assignments, quality = 0.623, support = 4.91, residual support = 100.8: QB ALA 20 - HN CYS 21 3.55 +/- 0.02 53.079% * 57.3512% (0.80 3.76 15.45) = 63.889% kept HG13 ILE 119 - HN ILE 119 3.71 +/- 0.49 41.945% * 41.0156% (0.31 6.95 251.73) = 36.107% kept QG2 VAL 107 - HN ILE 119 5.64 +/- 0.26 3.501% * 0.0268% (0.07 0.02 0.02) = 0.002% HG2 LYS+ 121 - HN ILE 119 6.99 +/- 0.44 0.991% * 0.0495% (0.13 0.02 0.93) = 0.001% QG1 VAL 24 - HN CYS 21 9.27 +/- 0.49 0.176% * 0.1177% (0.31 0.02 0.02) = 0.000% HB3 LEU 31 - HN CYS 21 11.59 +/- 0.44 0.044% * 0.3679% (0.97 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN ILE 119 9.61 +/- 1.76 0.242% * 0.0495% (0.13 0.02 0.02) = 0.000% HG13 ILE 119 - HN CYS 21 17.70 +/- 0.98 0.004% * 0.3736% (0.98 0.02 0.02) = 0.000% QG2 VAL 107 - HN CYS 21 14.68 +/- 0.38 0.011% * 0.0849% (0.22 0.02 0.02) = 0.000% QB ALA 20 - HN ILE 119 17.45 +/- 0.74 0.004% * 0.0965% (0.25 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN CYS 21 22.43 +/- 1.40 0.001% * 0.1567% (0.41 0.02 0.02) = 0.000% HB3 LEU 31 - HN ILE 119 21.46 +/- 0.79 0.001% * 0.1162% (0.30 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN CYS 21 23.74 +/- 0.92 0.001% * 0.1567% (0.41 0.02 0.02) = 0.000% QG1 VAL 24 - HN ILE 119 23.24 +/- 1.04 0.001% * 0.0372% (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 = 0.525, support = 1.62, residual support = 6.1: QD2 LEU 73 - HN CYS 21 5.27 +/- 0.45 43.689% * 75.9218% (0.57 1.72 6.89) = 88.536% kept QD1 ILE 19 - HN CYS 21 5.83 +/- 0.51 26.398% * 15.3755% (0.22 0.89 0.02) = 10.834% kept QG1 VAL 43 - HN CYS 21 7.60 +/- 0.64 5.507% * 1.3514% (0.87 0.02 0.02) = 0.199% QG2 VAL 18 - HN CYS 21 7.27 +/- 0.52 6.454% * 1.0078% (0.65 0.02 0.02) = 0.174% QG2 THR 46 - HN CYS 21 7.18 +/- 0.31 6.593% * 0.8196% (0.53 0.02 0.02) = 0.144% HG LEU 31 - HN CYS 21 9.30 +/- 0.60 1.433% * 1.1313% (0.73 0.02 0.02) = 0.043% QD1 ILE 56 - HN ILE 119 6.89 +/- 0.31 8.262% * 0.1519% (0.10 0.02 0.02) = 0.034% QG1 VAL 41 - HN CYS 21 10.43 +/- 0.47 0.687% * 1.5271% (0.98 0.02 0.02) = 0.028% QG1 VAL 43 - HN ILE 119 12.41 +/- 0.42 0.241% * 0.4270% (0.27 0.02 0.02) = 0.003% QG2 VAL 18 - HN ILE 119 11.92 +/- 0.60 0.320% * 0.3185% (0.20 0.02 0.02) = 0.003% QG1 VAL 41 - HN ILE 119 14.00 +/- 0.44 0.117% * 0.4825% (0.31 0.02 0.02) = 0.002% QD2 LEU 73 - HN ILE 119 14.07 +/- 1.02 0.129% * 0.2787% (0.18 0.02 0.02) = 0.001% QD1 ILE 56 - HN CYS 21 15.36 +/- 0.31 0.066% * 0.4808% (0.31 0.02 0.02) = 0.001% QG2 THR 46 - HN ILE 119 15.40 +/- 0.57 0.065% * 0.2590% (0.17 0.02 0.02) = 0.000% HG LEU 31 - HN ILE 119 21.37 +/- 1.01 0.010% * 0.3575% (0.23 0.02 0.02) = 0.000% QD1 ILE 19 - HN ILE 119 17.86 +/- 1.31 0.030% * 0.1096% (0.07 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 7 structures by 0.49 A, kept. Peak 1170 (0.57, 7.93, 121.01 ppm): 16 chemical-shift based assignments, quality = 0.364, support = 4.04, residual support = 7.54: QD1 LEU 73 - HN CYS 21 4.90 +/- 0.31 11.723% * 81.6536% (0.53 4.29 6.89) = 63.851% kept QD2 LEU 115 - HN ILE 119 3.91 +/- 0.62 50.451% * 9.8204% (0.07 3.86 9.51) = 33.049% kept QD1 LEU 63 - HN ILE 119 5.40 +/- 0.39 7.427% * 5.2578% (0.17 0.87 0.02) = 2.605% kept QD2 LEU 63 - HN ILE 119 4.69 +/- 0.81 20.623% * 0.2280% (0.32 0.02 0.02) = 0.314% QD1 LEU 80 - HN CYS 21 6.28 +/- 1.49 5.802% * 0.3242% (0.45 0.02 0.02) = 0.125% QD2 LEU 80 - HN CYS 21 6.54 +/- 0.88 2.985% * 0.1431% (0.20 0.02 0.02) = 0.028% QG2 VAL 41 - HN CYS 21 8.13 +/- 0.34 0.560% * 0.4677% (0.65 0.02 0.02) = 0.017% QD2 LEU 98 - HN CYS 21 9.79 +/- 0.66 0.204% * 0.3242% (0.45 0.02 0.02) = 0.004% QD1 LEU 63 - HN CYS 21 11.12 +/- 0.64 0.090% * 0.3804% (0.53 0.02 0.02) = 0.002% QD2 LEU 63 - HN CYS 21 12.70 +/- 0.92 0.045% * 0.7215% (1.00 0.02 0.02) = 0.002% QG2 VAL 41 - HN ILE 119 13.42 +/- 0.42 0.029% * 0.1478% (0.20 0.02 0.02) = 0.000% QD2 LEU 98 - HN ILE 119 13.15 +/- 0.88 0.039% * 0.1024% (0.14 0.02 0.02) = 0.000% QD1 LEU 73 - HN ILE 119 15.89 +/- 0.44 0.010% * 0.1202% (0.17 0.02 0.02) = 0.000% QD2 LEU 115 - HN CYS 21 16.56 +/- 0.64 0.008% * 0.1610% (0.22 0.02 0.02) = 0.000% QD1 LEU 80 - HN ILE 119 20.16 +/- 1.63 0.003% * 0.1024% (0.14 0.02 0.02) = 0.000% QD2 LEU 80 - HN ILE 119 20.46 +/- 0.74 0.002% * 0.0452% (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 = 5.45, residual support = 38.0: HN THR 118 - HN ILE 119 2.72 +/- 0.08 95.477% * 52.2654% (0.28 5.56 38.86) = 96.279% kept HN GLN 116 - HN ILE 119 4.58 +/- 0.13 4.212% * 45.7582% (0.53 2.57 14.54) = 3.719% kept HN GLU- 114 - HN ILE 119 7.54 +/- 0.26 0.214% * 0.6398% (0.95 0.02 0.02) = 0.003% HN PHE 60 - HN ILE 119 9.03 +/- 0.36 0.076% * 0.0915% (0.14 0.02 0.02) = 0.000% HN LEU 71 - HN CYS 21 12.53 +/- 0.32 0.010% * 0.2022% (0.30 0.02 0.02) = 0.000% HN LEU 71 - HN ILE 119 15.79 +/- 0.43 0.003% * 0.6398% (0.95 0.02 0.02) = 0.000% HN PHE 60 - HN CYS 21 13.44 +/- 0.43 0.007% * 0.0289% (0.04 0.02 0.02) = 0.000% HN GLU- 114 - HN CYS 21 23.01 +/- 0.42 0.000% * 0.2022% (0.30 0.02 0.02) = 0.000% HN GLN 116 - HN CYS 21 21.99 +/- 0.54 0.000% * 0.1125% (0.17 0.02 0.02) = 0.000% HN THR 118 - HN CYS 21 21.11 +/- 0.44 0.000% * 0.0594% (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 = 0.398, support = 2.75, residual support = 17.5: QE PHE 59 - HN ILE 119 3.36 +/- 0.42 90.217% * 25.4368% (0.22 3.00 19.58) = 77.317% kept HN HIS 122 - HN ILE 119 5.07 +/- 0.12 9.257% * 72.7019% (1.00 1.91 10.56) = 22.676% kept HN PHE 59 - HN ILE 119 8.46 +/- 0.31 0.445% * 0.4312% (0.57 0.02 19.58) = 0.006% HH2 TRP 87 - HN CYS 21 13.17 +/- 0.48 0.030% * 0.2402% (0.32 0.02 0.02) = 0.000% HH2 TRP 87 - HN ILE 119 18.75 +/- 0.80 0.004% * 0.7600% (1.00 0.02 0.02) = 0.000% QE PHE 59 - HN CYS 21 13.32 +/- 1.28 0.036% * 0.0536% (0.07 0.02 0.02) = 0.000% HN PHE 59 - HN CYS 21 16.22 +/- 0.40 0.008% * 0.1363% (0.18 0.02 0.02) = 0.000% HN HIS 122 - HN CYS 21 20.21 +/- 0.61 0.002% * 0.2402% (0.32 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.01 A, kept. Peak 1174 (8.71, 7.93, 121.01 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 2.95, residual support = 15.5: HN ALA 20 - HN CYS 21 4.20 +/- 0.07 99.993% * 99.7866% (0.95 2.95 15.45) = 100.000% kept HN ALA 20 - HN ILE 119 20.83 +/- 0.64 0.007% * 0.2134% (0.30 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.01 A, kept. Peak 1175 (7.42, 7.92, 121.27 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.9, residual support = 49.1: T HN ALA 120 - HN ILE 119 2.68 +/- 0.07 98.498% * 99.4047% (1.00 10.00 5.90 49.14) = 99.999% kept HE21 GLN 116 - HN ILE 119 5.71 +/- 0.70 1.433% * 0.0796% (0.80 1.00 0.02 14.54) = 0.001% HN ALA 57 - HN ILE 119 11.75 +/- 0.59 0.016% * 0.0722% (0.73 1.00 0.02 0.02) = 0.000% HN ALA 124 - HN ILE 119 10.66 +/- 0.23 0.025% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HE21 GLN 17 - HN CYS 21 11.89 +/- 1.66 0.021% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% T HN ALA 120 - HN CYS 21 22.00 +/- 0.60 0.000% * 0.3141% (0.32 10.00 0.02 0.02) = 0.000% HN ALA 57 - HN CYS 21 16.25 +/- 0.44 0.002% * 0.0228% (0.23 1.00 0.02 0.02) = 0.000% HE21 GLN 90 - HN CYS 21 16.27 +/- 2.00 0.003% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HE21 GLN 17 - HN ILE 119 20.66 +/- 1.41 0.001% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HE21 GLN 116 - HN CYS 21 22.55 +/- 1.32 0.000% * 0.0252% (0.25 1.00 0.02 0.02) = 0.000% HE21 GLN 90 - HN ILE 119 23.74 +/- 1.73 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HN ALA 124 - HN CYS 21 24.14 +/- 1.11 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 = 5.39, residual support = 38.9: HB THR 118 - HN ILE 119 2.96 +/- 0.20 99.949% * 98.0798% (0.98 5.39 38.86) = 100.000% kept HB3 SER 82 - HN CYS 21 12.67 +/- 0.81 0.019% * 0.0482% (0.13 0.02 0.02) = 0.000% HA ILE 89 - HN CYS 21 14.38 +/- 0.53 0.008% * 0.1052% (0.28 0.02 0.02) = 0.000% HA ILE 89 - HN ILE 119 17.99 +/- 0.37 0.002% * 0.3329% (0.90 0.02 0.02) = 0.000% HB THR 39 - HN CYS 21 14.83 +/- 0.64 0.007% * 0.0896% (0.24 0.02 0.02) = 0.000% HB THR 39 - HN ILE 119 18.69 +/- 0.43 0.002% * 0.2837% (0.76 0.02 0.02) = 0.000% HB3 SER 37 - HN CYS 21 16.08 +/- 0.66 0.004% * 0.1052% (0.28 0.02 0.02) = 0.000% QB SER 13 - HN CYS 21 16.09 +/- 1.34 0.005% * 0.0852% (0.23 0.02 0.02) = 0.000% HB3 SER 37 - HN ILE 119 21.70 +/- 0.44 0.001% * 0.3329% (0.90 0.02 0.02) = 0.000% HB THR 118 - HN CYS 21 19.05 +/- 0.45 0.001% * 0.1150% (0.31 0.02 0.02) = 0.000% QB SER 13 - HN ILE 119 24.05 +/- 1.38 0.000% * 0.2696% (0.73 0.02 0.02) = 0.000% HB3 SER 82 - HN ILE 119 26.52 +/- 0.67 0.000% * 0.1526% (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 = 7.68, residual support = 251.7: HG12 ILE 119 - HN ILE 119 2.70 +/- 0.27 99.191% * 97.6842% (0.90 7.68 251.73) = 99.999% kept HB2 ASP- 44 - HN CYS 21 7.69 +/- 0.50 0.229% * 0.0804% (0.28 0.02 0.02) = 0.000% HB2 ASP- 105 - HN ILE 119 7.22 +/- 0.32 0.322% * 0.0384% (0.14 0.02 0.02) = 0.000% HB3 PHE 72 - HN CYS 21 8.48 +/- 0.48 0.135% * 0.0865% (0.30 0.02 0.02) = 0.000% HB2 ASP- 44 - HN ILE 119 12.69 +/- 0.52 0.011% * 0.2543% (0.90 0.02 0.02) = 0.000% HB2 GLU- 29 - HN CYS 21 9.92 +/- 0.62 0.056% * 0.0471% (0.17 0.02 0.02) = 0.000% HB3 PHE 72 - HN ILE 119 13.97 +/- 0.79 0.006% * 0.2736% (0.97 0.02 0.02) = 0.000% QG GLU- 14 - HN CYS 21 11.87 +/- 1.48 0.019% * 0.0827% (0.29 0.02 0.02) = 0.000% QG GLN 90 - HN CYS 21 13.10 +/- 1.69 0.012% * 0.0888% (0.31 0.02 0.02) = 0.000% QG GLU- 15 - HN CYS 21 12.53 +/- 1.12 0.012% * 0.0717% (0.25 0.02 0.02) = 0.000% QG GLU- 15 - HN ILE 119 18.52 +/- 1.14 0.001% * 0.2271% (0.80 0.02 0.02) = 0.000% QG GLN 90 - HN ILE 119 19.72 +/- 0.80 0.001% * 0.2810% (0.99 0.02 0.02) = 0.000% HG3 MET 92 - HN ILE 119 18.07 +/- 0.57 0.001% * 0.1166% (0.41 0.02 0.02) = 0.000% HG12 ILE 119 - HN CYS 21 18.22 +/- 0.98 0.001% * 0.0804% (0.28 0.02 0.02) = 0.000% QG GLU- 14 - HN ILE 119 22.31 +/- 0.74 0.000% * 0.2618% (0.92 0.02 0.02) = 0.000% HG3 MET 92 - HN CYS 21 19.31 +/- 0.65 0.001% * 0.0368% (0.13 0.02 0.02) = 0.000% QB MET 11 - HN CYS 21 20.12 +/- 1.90 0.001% * 0.0306% (0.11 0.02 0.02) = 0.000% HB2 GLU- 29 - HN ILE 119 26.79 +/- 0.59 0.000% * 0.1492% (0.53 0.02 0.02) = 0.000% HB2 ASP- 105 - HN CYS 21 19.06 +/- 0.48 0.001% * 0.0121% (0.04 0.02 0.02) = 0.000% QB MET 11 - HN ILE 119 27.96 +/- 2.16 0.000% * 0.0967% (0.34 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.01 A, kept. Peak 1179 (2.04, 7.92, 121.27 ppm): 24 chemical-shift based assignments, quality = 0.923, support = 7.53, residual support = 251.7: O HB ILE 119 - HN ILE 119 2.19 +/- 0.14 99.778% * 97.4794% (0.92 7.53 251.73) = 100.000% kept HG3 GLN 30 - HN CYS 21 7.35 +/- 0.54 0.090% * 0.0878% (0.31 0.02 0.02) = 0.000% HB2 GLN 30 - HN CYS 21 7.28 +/- 0.44 0.087% * 0.0818% (0.29 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN ILE 119 9.39 +/- 0.29 0.018% * 0.1152% (0.41 0.02 0.02) = 0.000% HB VAL 108 - HN ILE 119 12.54 +/- 0.28 0.003% * 0.2036% (0.73 0.02 0.02) = 0.000% HB2 GLN 17 - HN CYS 21 10.46 +/- 0.18 0.009% * 0.0302% (0.11 0.02 0.02) = 0.000% HB2 PRO 93 - HN ILE 119 13.36 +/- 0.37 0.002% * 0.0956% (0.34 0.02 0.02) = 0.000% HB3 PRO 68 - HN ILE 119 15.86 +/- 1.25 0.001% * 0.2036% (0.73 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN ILE 119 16.87 +/- 0.70 0.001% * 0.1813% (0.65 0.02 0.02) = 0.000% HB3 GLU- 25 - HN CYS 21 11.55 +/- 0.25 0.005% * 0.0175% (0.06 0.02 0.02) = 0.000% QB GLU- 15 - HN CYS 21 13.04 +/- 0.48 0.002% * 0.0302% (0.11 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ILE 119 20.19 +/- 0.30 0.000% * 0.2705% (0.97 0.02 0.02) = 0.000% HB2 PRO 93 - HN CYS 21 14.57 +/- 0.55 0.001% * 0.0302% (0.11 0.02 0.02) = 0.000% HB2 GLN 30 - HN ILE 119 21.12 +/- 0.47 0.000% * 0.2588% (0.92 0.02 0.02) = 0.000% HB2 GLN 17 - HN ILE 119 18.13 +/- 0.61 0.000% * 0.0956% (0.34 0.02 0.02) = 0.000% HB VAL 108 - HN CYS 21 17.33 +/- 1.11 0.000% * 0.0643% (0.23 0.02 0.02) = 0.000% QB GLU- 15 - HN ILE 119 18.74 +/- 0.89 0.000% * 0.0956% (0.34 0.02 0.02) = 0.000% HB3 PRO 68 - HN CYS 21 18.12 +/- 1.72 0.000% * 0.0643% (0.23 0.02 0.02) = 0.000% HG3 GLN 30 - HN ILE 119 23.41 +/- 0.77 0.000% * 0.2779% (0.99 0.02 0.02) = 0.000% HB3 GLU- 100 - HN CYS 21 20.13 +/- 0.39 0.000% * 0.0855% (0.30 0.02 0.02) = 0.000% HB ILE 119 - HN CYS 21 20.33 +/- 0.76 0.000% * 0.0818% (0.29 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN CYS 21 20.04 +/- 0.64 0.000% * 0.0573% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN CYS 21 22.96 +/- 0.44 0.000% * 0.0364% (0.13 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ILE 119 29.96 +/- 0.64 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 = 0.884, support = 6.49, residual support = 219.8: HG13 ILE 119 - HN ILE 119 3.71 +/- 0.49 37.550% * 84.7018% (0.99 6.95 251.73) = 86.632% kept QB ALA 20 - HN CYS 21 3.55 +/- 0.02 46.207% * 8.8586% (0.19 3.76 15.45) = 11.149% kept QG1 VAL 107 - HN ILE 119 4.34 +/- 0.25 14.956% * 5.4402% (0.20 2.23 0.02) = 2.216% kept HG2 LYS+ 121 - HN ILE 119 6.99 +/- 0.44 0.867% * 0.0613% (0.25 0.02 0.93) = 0.001% HD3 LYS+ 112 - HN ILE 119 9.61 +/- 1.76 0.212% * 0.1492% (0.61 0.02 0.02) = 0.001% QG1 VAL 24 - HN CYS 21 9.27 +/- 0.49 0.153% * 0.0378% (0.15 0.02 0.02) = 0.000% HB3 LEU 31 - HN CYS 21 11.59 +/- 0.44 0.038% * 0.0776% (0.32 0.02 0.02) = 0.000% QB ALA 20 - HN ILE 119 17.45 +/- 0.74 0.003% * 0.1492% (0.61 0.02 0.02) = 0.000% HG13 ILE 119 - HN CYS 21 17.70 +/- 0.98 0.003% * 0.0770% (0.31 0.02 0.02) = 0.000% HB3 LEU 31 - HN ILE 119 21.46 +/- 0.79 0.001% * 0.2455% (1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HN CYS 21 15.48 +/- 0.38 0.007% * 0.0154% (0.06 0.02 0.02) = 0.000% QG1 VAL 24 - HN ILE 119 23.24 +/- 1.04 0.001% * 0.1197% (0.49 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN CYS 21 23.74 +/- 0.92 0.001% * 0.0471% (0.19 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN CYS 21 22.43 +/- 1.40 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 = 0.407, support = 0.0195, residual support = 5.29: HG3 LYS+ 74 - HN CYS 21 5.37 +/- 0.44 56.631% * 3.7747% (0.23 0.02 10.20) = 45.416% kept HB VAL 75 - HN CYS 21 5.98 +/- 0.38 31.062% * 3.9726% (0.24 0.02 2.49) = 26.217% kept QD1 LEU 67 - HN ILE 119 8.80 +/- 2.03 5.953% * 15.1858% (0.92 0.02 0.02) = 19.206% kept QD2 LEU 40 - HN ILE 119 9.91 +/- 0.36 1.481% * 15.5616% (0.95 0.02 0.02) = 4.897% kept QG2 ILE 103 - HN ILE 119 11.28 +/- 0.32 0.669% * 13.7407% (0.84 0.02 0.02) = 1.954% kept QD2 LEU 71 - HN CYS 21 9.11 +/- 0.40 2.417% * 1.2962% (0.08 0.02 0.02) = 0.666% QD1 LEU 67 - HN CYS 21 12.19 +/- 1.58 0.601% * 4.7985% (0.29 0.02 0.02) = 0.612% QD2 LEU 40 - HN CYS 21 13.01 +/- 0.73 0.306% * 4.9173% (0.30 0.02 0.02) = 0.320% QD1 ILE 103 - HN ILE 119 13.06 +/- 1.20 0.346% * 2.8810% (0.18 0.02 0.02) = 0.212% HG3 LYS+ 74 - HN ILE 119 17.15 +/- 1.32 0.066% * 11.9456% (0.73 0.02 0.02) = 0.168% HB VAL 75 - HN ILE 119 17.82 +/- 0.52 0.042% * 12.5720% (0.76 0.02 0.02) = 0.113% QG2 ILE 103 - HN CYS 21 15.16 +/- 0.43 0.113% * 4.3419% (0.26 0.02 0.02) = 0.104% QD2 LEU 71 - HN ILE 119 15.94 +/- 0.35 0.082% * 4.1020% (0.25 0.02 0.02) = 0.071% QD1 ILE 103 - HN CYS 21 13.50 +/- 0.64 0.230% * 0.9104% (0.06 0.02 0.02) = 0.045% Distance limit 3.44 A violated in 20 structures by 1.44 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 = 38.9: QG2 THR 118 - HN ILE 119 3.27 +/- 0.18 99.986% * 99.9026% (0.57 6.48 38.86) = 100.000% kept QG2 THR 118 - HN CYS 21 14.43 +/- 0.37 0.014% * 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 = 0.801, support = 3.4, residual support = 44.6: QB ALA 120 - HN ILE 119 4.19 +/- 0.07 60.182% * 62.8885% (0.80 3.73 49.14) = 88.790% kept HB3 LEU 115 - HN ILE 119 5.37 +/- 0.49 15.484% * 14.7192% (0.95 0.74 9.51) = 5.347% kept HG LEU 115 - HN ILE 119 5.36 +/- 0.40 14.896% * 13.9457% (0.80 0.83 9.51) = 4.873% kept HG LEU 73 - HN CYS 21 6.23 +/- 0.59 7.066% * 5.9137% (0.15 1.83 6.89) = 0.980% QG LYS+ 66 - HN ILE 119 7.81 +/- 0.56 1.645% * 0.1298% (0.31 0.02 0.02) = 0.005% HG LEU 67 - HN ILE 119 11.35 +/- 2.15 0.274% * 0.4170% (0.99 0.02 0.02) = 0.003% HG LEU 40 - HN ILE 119 12.10 +/- 0.62 0.109% * 0.3980% (0.95 0.02 0.02) = 0.001% HB3 LEU 40 - HN ILE 119 13.46 +/- 0.47 0.055% * 0.2382% (0.57 0.02 0.02) = 0.000% HB3 LEU 67 - HN ILE 119 11.87 +/- 0.98 0.127% * 0.0737% (0.18 0.02 0.02) = 0.000% HG LEU 40 - HN CYS 21 15.19 +/- 1.19 0.030% * 0.1257% (0.30 0.02 0.02) = 0.000% HG LEU 67 - HN CYS 21 15.87 +/- 1.49 0.025% * 0.1318% (0.31 0.02 0.02) = 0.000% HG LEU 73 - HN ILE 119 17.39 +/- 0.79 0.012% * 0.2048% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ILE 119 19.17 +/- 1.35 0.008% * 0.2552% (0.61 0.02 0.02) = 0.000% HB3 LEU 40 - HN CYS 21 16.04 +/- 0.87 0.020% * 0.0753% (0.18 0.02 0.02) = 0.000% HB3 LEU 115 - HN CYS 21 18.27 +/- 0.93 0.009% * 0.1257% (0.30 0.02 0.02) = 0.000% QG LYS+ 66 - HN CYS 21 16.65 +/- 0.71 0.016% * 0.0410% (0.10 0.02 0.02) = 0.000% HB3 LEU 67 - HN CYS 21 15.32 +/- 1.00 0.027% * 0.0233% (0.06 0.02 0.02) = 0.000% HG LEU 115 - HN CYS 21 20.04 +/- 1.26 0.005% * 0.1064% (0.25 0.02 0.02) = 0.000% QB ALA 120 - HN CYS 21 20.35 +/- 0.50 0.005% * 0.1064% (0.25 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN CYS 21 20.78 +/- 0.81 0.004% * 0.0806% (0.19 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.08 A, kept. Peak 1184 (0.13, 7.93, 121.01 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 1.74, residual support = 2.49: QG2 VAL 75 - HN CYS 21 3.84 +/- 0.43 98.391% * 98.2323% (1.00 1.74 2.49) = 99.991% kept QG2 VAL 42 - HN CYS 21 9.95 +/- 1.30 0.415% * 1.0718% (0.95 0.02 0.02) = 0.005% QG2 VAL 42 - HN ILE 119 8.42 +/- 0.60 1.172% * 0.3387% (0.30 0.02 0.02) = 0.004% QG2 VAL 75 - HN ILE 119 15.97 +/- 0.52 0.022% * 0.3572% (0.32 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.01 A, kept. Peak 1185 (1.15, 8.71, 131.46 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 3.73, residual support = 15.2: O QB ALA 20 - HN ALA 20 2.18 +/- 0.09 99.997% * 98.1156% (0.84 3.73 15.22) = 100.000% kept QG2 VAL 107 - HN ALA 20 16.21 +/- 0.45 0.001% * 0.5647% (0.90 0.02 0.02) = 0.000% HB3 LEU 31 - HN ALA 20 13.95 +/- 0.18 0.001% * 0.1943% (0.31 0.02 0.02) = 0.000% HG13 ILE 103 - HN ALA 20 18.69 +/- 0.32 0.000% * 0.2823% (0.45 0.02 0.02) = 0.000% HG13 ILE 119 - HN ALA 20 17.99 +/- 0.98 0.000% * 0.2148% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN ALA 20 23.43 +/- 1.44 0.000% * 0.6283% (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 = 3.67, residual support = 25.3: QG2 ILE 19 - HN ALA 20 2.41 +/- 0.30 99.996% * 99.7540% (0.99 3.67 25.32) = 100.000% kept QD1 LEU 98 - HN ALA 20 13.90 +/- 0.73 0.004% * 0.2460% (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 = 6.07, residual support = 176.1: O HB ILE 19 - HN ILE 19 2.25 +/- 0.17 99.602% * 98.0639% (0.97 6.07 176.06) = 99.999% kept HB2 GLN 17 - HN ILE 19 5.91 +/- 0.16 0.339% * 0.2433% (0.73 0.02 0.02) = 0.001% QB GLU- 15 - HN ILE 19 8.23 +/- 0.45 0.047% * 0.2433% (0.73 0.02 0.02) = 0.000% HG2 PRO 68 - HN ILE 19 13.16 +/- 0.67 0.003% * 0.3093% (0.92 0.02 0.02) = 0.000% HB3 PRO 68 - HN ILE 19 12.37 +/- 1.82 0.007% * 0.1143% (0.34 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ILE 19 15.46 +/- 0.50 0.001% * 0.3005% (0.90 0.02 0.02) = 0.000% QB GLU- 114 - HN ILE 19 18.73 +/- 0.74 0.000% * 0.3321% (0.99 0.02 0.02) = 0.000% HG3 PRO 58 - HN ILE 19 17.20 +/- 0.27 0.001% * 0.0932% (0.28 0.02 0.02) = 0.000% HB2 LEU 115 - HN ILE 19 18.31 +/- 0.52 0.000% * 0.0835% (0.25 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN ILE 19 22.53 +/- 0.35 0.000% * 0.2167% (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 = 0.729, support = 6.15, residual support = 168.7: HG12 ILE 19 - HN ILE 19 3.63 +/- 0.48 71.945% * 82.4355% (0.73 6.38 176.06) = 95.718% kept HG LEU 73 - HN ILE 19 4.89 +/- 0.61 17.440% * 15.1610% (0.80 1.06 4.46) = 4.267% kept HB3 LYS+ 74 - HN ILE 19 5.30 +/- 0.42 9.405% * 0.0623% (0.18 0.02 8.32) = 0.009% QB ALA 61 - HN ILE 19 8.53 +/- 0.33 0.484% * 0.3433% (0.97 0.02 0.02) = 0.003% HB3 LEU 67 - HN ILE 19 10.12 +/- 1.04 0.203% * 0.3558% (1.00 0.02 0.02) = 0.001% HG LEU 67 - HN ILE 19 10.74 +/- 1.92 0.278% * 0.0792% (0.22 0.02 0.02) = 0.000% QG LYS+ 66 - HN ILE 19 12.52 +/- 0.62 0.049% * 0.3365% (0.95 0.02 0.02) = 0.000% HG LEU 80 - HN ILE 19 12.70 +/- 0.97 0.052% * 0.2972% (0.84 0.02 0.02) = 0.000% HG LEU 40 - HN ILE 19 11.73 +/- 1.31 0.085% * 0.1098% (0.31 0.02 0.02) = 0.000% HB2 LEU 80 - HN ILE 19 13.48 +/- 0.85 0.033% * 0.1098% (0.31 0.02 0.02) = 0.000% QB ALA 110 - HN ILE 19 16.44 +/- 0.37 0.009% * 0.2849% (0.80 0.02 0.02) = 0.000% HB3 LEU 115 - HN ILE 19 16.86 +/- 0.76 0.008% * 0.1098% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ILE 19 19.74 +/- 0.72 0.003% * 0.2444% (0.69 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ILE 19 18.67 +/- 2.31 0.006% * 0.0704% (0.20 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.06 A, kept. Peak 1189 (1.24, 8.93, 131.32 ppm): 11 chemical-shift based assignments, quality = 0.965, support = 6.06, residual support = 176.0: HG13 ILE 19 - HN ILE 19 3.48 +/- 0.24 92.302% * 98.0497% (0.97 6.07 176.06) = 99.974% kept HG LEU 71 - HN ILE 19 6.90 +/- 1.18 3.397% * 0.3283% (0.98 0.02 0.02) = 0.012% HG2 LYS+ 74 - HN ILE 19 6.82 +/- 1.13 3.350% * 0.3320% (0.99 0.02 8.32) = 0.012% QG2 THR 39 - HN ILE 19 9.34 +/- 0.53 0.281% * 0.2301% (0.69 0.02 0.02) = 0.001% QB ALA 34 - HN ILE 19 8.24 +/- 0.30 0.580% * 0.0453% (0.14 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN ILE 19 15.46 +/- 1.15 0.014% * 0.3342% (1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HN ILE 19 12.34 +/- 0.87 0.055% * 0.0835% (0.25 0.02 0.02) = 0.000% HG12 ILE 89 - HN ILE 19 16.42 +/- 0.46 0.009% * 0.1257% (0.38 0.02 0.02) = 0.000% QB ALA 91 - HN ILE 19 18.19 +/- 0.50 0.005% * 0.2301% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ILE 19 17.95 +/- 0.46 0.005% * 0.1377% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 111 - HN ILE 19 22.99 +/- 0.42 0.001% * 0.1034% (0.31 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.01 A, kept. Peak 1190 (0.84, 8.93, 131.32 ppm): 6 chemical-shift based assignments, quality = 0.341, support = 4.91, residual support = 21.9: QG1 VAL 18 - HN ILE 19 2.26 +/- 0.18 98.664% * 96.4342% (0.34 4.91 21.90) = 99.989% kept QD1 LEU 71 - HN ILE 19 6.19 +/- 1.45 1.299% * 0.7912% (0.69 0.02 0.02) = 0.011% QG1 VAL 70 - HN ILE 19 8.99 +/- 0.97 0.034% * 0.5164% (0.45 0.02 0.02) = 0.000% QD1 LEU 123 - HN ILE 19 13.93 +/- 0.92 0.002% * 0.7912% (0.69 0.02 0.02) = 0.000% HB3 LEU 104 - HN ILE 19 17.89 +/- 0.40 0.000% * 1.1115% (0.97 0.02 0.02) = 0.000% QD2 LEU 123 - HN ILE 19 15.66 +/- 1.00 0.001% * 0.3555% (0.31 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 = 0.728, support = 4.91, residual support = 96.8: QD1 ILE 19 - HN ILE 19 3.70 +/- 1.05 39.000% * 35.6906% (0.57 5.17 176.06) = 49.196% kept QG2 VAL 18 - HN ILE 19 4.14 +/- 0.12 21.567% * 59.3789% (0.97 5.05 21.90) = 45.262% kept QD2 LEU 73 - HN ILE 19 3.77 +/- 0.90 38.490% * 4.0686% (0.22 1.50 4.46) = 5.535% kept QG1 VAL 43 - HN ILE 19 7.89 +/- 0.47 0.502% * 0.2415% (0.99 0.02 0.02) = 0.004% QG1 VAL 41 - HN ILE 19 8.86 +/- 0.52 0.214% * 0.2185% (0.90 0.02 0.02) = 0.002% QG2 THR 46 - HN ILE 19 9.81 +/- 0.43 0.140% * 0.2185% (0.90 0.02 0.02) = 0.001% HG LEU 31 - HN ILE 19 10.82 +/- 0.67 0.079% * 0.0831% (0.34 0.02 0.02) = 0.000% QD2 LEU 104 - HN ILE 19 14.97 +/- 0.68 0.009% * 0.1002% (0.41 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.10 A, kept. Peak 1192 (1.43, 8.71, 131.46 ppm): 14 chemical-shift based assignments, quality = 0.682, support = 4.16, residual support = 23.9: HG12 ILE 19 - HN ALA 20 4.43 +/- 0.60 46.352% * 88.8282% (0.73 4.40 25.32) = 91.936% kept HB3 LYS+ 74 - HN ALA 20 4.26 +/- 0.47 50.944% * 7.0659% (0.18 1.45 8.30) = 8.038% kept HG LEU 73 - HN ALA 20 7.60 +/- 0.58 1.960% * 0.4454% (0.80 0.02 0.02) = 0.019% QB ALA 61 - HN ALA 20 9.81 +/- 0.52 0.330% * 0.5368% (0.97 0.02 0.02) = 0.004% HG LEU 80 - HN ALA 20 11.30 +/- 1.17 0.162% * 0.4646% (0.84 0.02 0.02) = 0.002% HB3 LEU 67 - HN ALA 20 14.51 +/- 1.05 0.037% * 0.5563% (1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HN ALA 20 12.00 +/- 0.90 0.112% * 0.1717% (0.31 0.02 0.02) = 0.000% QG LYS+ 66 - HN ALA 20 15.71 +/- 0.79 0.021% * 0.5262% (0.95 0.02 0.02) = 0.000% HG LEU 67 - HN ALA 20 15.00 +/- 2.01 0.040% * 0.1238% (0.22 0.02 0.02) = 0.000% QB ALA 110 - HN ALA 20 17.31 +/- 0.42 0.011% * 0.4454% (0.80 0.02 0.02) = 0.000% HG LEU 40 - HN ALA 20 16.00 +/- 1.28 0.021% * 0.1717% (0.31 0.02 0.02) = 0.000% HB3 LEU 115 - HN ALA 20 19.39 +/- 1.02 0.006% * 0.1717% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ALA 20 23.05 +/- 0.64 0.002% * 0.3821% (0.69 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ALA 20 22.53 +/- 2.09 0.003% * 0.1101% (0.20 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 1193 (1.43, 7.93, 121.01 ppm): 28 chemical-shift based assignments, quality = 0.252, support = 2.68, residual support = 9.52: HB3 LYS+ 74 - HN CYS 21 3.41 +/- 0.42 81.293% * 13.0186% (0.18 2.82 10.20) = 85.909% kept HG LEU 73 - HN CYS 21 6.23 +/- 0.59 2.965% * 38.5894% (0.80 1.83 6.89) = 9.288% kept HG12 ILE 19 - HN CYS 21 7.15 +/- 0.14 1.044% * 41.6913% (0.73 2.18 0.02) = 3.532% kept HB3 LEU 115 - HN ILE 119 5.37 +/- 0.49 7.549% * 1.9022% (0.10 0.74 9.51) = 1.166% kept HG LEU 80 - HN CYS 21 7.37 +/- 1.15 1.918% * 0.4404% (0.84 0.02 0.02) = 0.069% HB2 LEU 80 - HN CYS 21 8.07 +/- 0.88 0.722% * 0.1628% (0.31 0.02 0.02) = 0.010% QG LYS+ 66 - HN ILE 119 7.81 +/- 0.56 0.745% * 0.1576% (0.30 0.02 0.02) = 0.010% HD3 LYS+ 121 - HN ILE 119 6.08 +/- 0.49 3.193% * 0.0330% (0.06 0.02 0.93) = 0.009% QB ALA 61 - HN CYS 21 10.89 +/- 0.34 0.087% * 0.5089% (0.97 0.02 0.02) = 0.004% QB ALA 61 - HN ILE 119 10.71 +/- 0.40 0.093% * 0.1608% (0.30 0.02 0.02) = 0.001% QB ALA 110 - HN ILE 119 10.60 +/- 0.30 0.100% * 0.1334% (0.25 0.02 0.02) = 0.001% HB3 LEU 67 - HN ILE 119 11.87 +/- 0.98 0.053% * 0.1666% (0.32 0.02 0.02) = 0.001% HB3 LEU 67 - HN CYS 21 15.32 +/- 1.00 0.012% * 0.5273% (1.00 0.02 0.02) = 0.001% HG LEU 67 - HN ILE 119 11.35 +/- 2.15 0.108% * 0.0371% (0.07 0.02 0.02) = 0.000% QB ALA 110 - HN CYS 21 15.84 +/- 0.26 0.009% * 0.4222% (0.80 0.02 0.02) = 0.000% QG LYS+ 66 - HN CYS 21 16.65 +/- 0.71 0.007% * 0.4988% (0.95 0.02 0.02) = 0.000% HG LEU 40 - HN ILE 119 12.10 +/- 0.62 0.050% * 0.0514% (0.10 0.02 0.02) = 0.000% HG LEU 40 - HN CYS 21 15.19 +/- 1.19 0.013% * 0.1628% (0.31 0.02 0.02) = 0.000% HG LEU 67 - HN CYS 21 15.87 +/- 1.49 0.012% * 0.1174% (0.22 0.02 0.02) = 0.000% HG LEU 73 - HN ILE 119 17.39 +/- 0.79 0.006% * 0.1334% (0.25 0.02 0.02) = 0.000% HB3 LEU 115 - HN CYS 21 18.27 +/- 0.93 0.004% * 0.1628% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN CYS 21 20.78 +/- 0.81 0.002% * 0.3622% (0.69 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ILE 119 19.17 +/- 1.35 0.003% * 0.1145% (0.22 0.02 0.02) = 0.000% HG12 ILE 19 - HN ILE 119 20.63 +/- 0.90 0.002% * 0.1210% (0.23 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN CYS 21 21.30 +/- 2.02 0.002% * 0.1044% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ILE 119 17.93 +/- 0.75 0.005% * 0.0292% (0.06 0.02 0.02) = 0.000% HG LEU 80 - HN ILE 119 23.30 +/- 1.21 0.001% * 0.1392% (0.26 0.02 0.02) = 0.000% HB2 LEU 80 - HN ILE 119 23.34 +/- 1.27 0.001% * 0.0514% (0.10 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 1194 (2.19, 7.45, 112.50 ppm): 7 chemical-shift based assignments, quality = 0.485, support = 3.17, residual support = 83.4: O QG GLN 17 - HE21 GLN 17 2.17 +/- 0.09 99.996% * 97.5002% (0.48 3.17 83.38) = 100.000% kept HB VAL 70 - HE21 GLN 17 12.93 +/- 0.98 0.003% * 0.5438% (0.43 0.02 0.02) = 0.000% HB2 GLU- 25 - HE21 GLN 17 20.27 +/- 2.06 0.000% * 0.7179% (0.57 0.02 0.02) = 0.000% HB2 LYS+ 38 - HE21 GLN 17 21.78 +/- 1.53 0.000% * 0.6510% (0.51 0.02 0.02) = 0.000% HG3 GLU- 29 - HE21 GLN 17 19.20 +/- 2.16 0.000% * 0.2493% (0.20 0.02 0.02) = 0.000% HB2 MET 96 - HE21 GLN 17 18.63 +/- 1.25 0.000% * 0.1996% (0.16 0.02 0.02) = 0.000% HB2 GLN 90 - HE21 GLN 17 26.06 +/- 1.80 0.000% * 0.1383% (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 = 5.68, residual support = 51.3: T HN VAL 18 - HN GLN 17 4.40 +/- 0.01 99.483% * 99.9055% (0.73 10.00 5.68 51.31) = 100.000% kept HN SER 13 - HN GLN 17 10.70 +/- 0.62 0.517% * 0.0945% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.27 A, kept. Peak 1196 (7.68, 8.27, 122.56 ppm): 3 chemical-shift based assignments, quality = 0.891, support = 5.68, residual support = 51.3: T HN GLN 17 - HN VAL 18 4.40 +/- 0.01 99.787% * 99.7850% (0.89 10.00 5.68 51.31) = 100.000% kept HD21 ASN 69 - HN VAL 18 12.57 +/- 0.81 0.202% * 0.1079% (0.96 1.00 0.02 0.02) = 0.000% HN TRP 87 - HN VAL 18 20.28 +/- 0.40 0.010% * 0.1071% (0.96 1.00 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.11 A, kept. Peak 1197 (8.46, 8.93, 131.32 ppm): 5 chemical-shift based assignments, quality = 0.411, support = 3.25, residual support = 8.32: T HN LYS+ 74 - HN ILE 19 4.37 +/- 0.21 99.716% * 99.4791% (0.41 10.00 3.25 8.32) = 99.999% kept HN THR 46 - HN ILE 19 11.90 +/- 0.44 0.256% * 0.2021% (0.84 1.00 0.02 0.02) = 0.001% HN MET 92 - HN ILE 19 20.35 +/- 0.58 0.010% * 0.2335% (0.97 1.00 0.02 0.02) = 0.000% HN MET 11 - HN ILE 19 20.12 +/- 1.54 0.013% * 0.0373% (0.15 1.00 0.02 0.02) = 0.000% HN ASP- 113 - HN ILE 19 23.25 +/- 0.38 0.005% * 0.0479% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.12 A, kept. Peak 1198 (8.11, 9.21, 123.27 ppm): 4 chemical-shift based assignments, quality = 0.842, support = 2.84, residual support = 3.13: HN THR 26 - HN VAL 24 4.28 +/- 0.07 80.317% * 86.0099% (0.87 2.88 2.76) = 96.268% kept HN LEU 80 - HN VAL 24 5.48 +/- 0.39 19.636% * 13.6382% (0.20 2.00 12.68) = 3.732% kept HN ALA 34 - HN VAL 24 15.06 +/- 0.20 0.042% * 0.0933% (0.14 0.02 0.02) = 0.000% HN CYS 53 - HN VAL 24 22.35 +/- 0.47 0.004% * 0.2586% (0.38 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 1199 (7.33, 9.21, 123.27 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 4.38, residual support = 25.3: HN THR 23 - HN VAL 24 4.34 +/- 0.07 96.213% * 98.2425% (0.98 4.38 25.34) = 99.990% kept HE3 TRP 27 - HN VAL 24 8.10 +/- 0.21 2.327% * 0.3497% (0.76 0.02 25.07) = 0.009% HD2 HIS 22 - HN VAL 24 8.80 +/- 0.28 1.422% * 0.1019% (0.22 0.02 0.02) = 0.002% QE PHE 95 - HN VAL 24 17.65 +/- 0.69 0.022% * 0.4535% (0.99 0.02 0.02) = 0.000% HD1 TRP 49 - HN VAL 24 20.33 +/- 1.37 0.010% * 0.1561% (0.34 0.02 0.02) = 0.000% HN LEU 67 - HN VAL 24 24.19 +/- 0.36 0.003% * 0.3143% (0.69 0.02 0.02) = 0.000% QD PHE 55 - HN VAL 24 25.34 +/- 0.59 0.002% * 0.3822% (0.84 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 = 6.25: HE1 TRP 87 - HE1 TRP 27 3.66 +/- 0.35 100.000% *100.0000% (0.53 0.75 6.25) = 100.000% kept Distance limit 3.92 A violated in 0 structures by 0.04 A, kept. Peak 1202 (8.08, 8.36, 120.50 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 3.92, residual support = 18.3: T HN ALA 34 - HN ASN 35 2.67 +/- 0.04 96.615% * 98.9220% (0.98 10.00 3.92 18.29) = 99.998% kept HN GLN 32 - HN ASN 35 4.67 +/- 0.08 3.384% * 0.0531% (0.53 1.00 0.02 6.90) = 0.002% T HN LEU 80 - HN ASN 35 18.86 +/- 0.36 0.001% * 0.9316% (0.92 10.00 0.02 0.02) = 0.000% HN SER 85 - HN ASN 35 19.88 +/- 0.43 0.001% * 0.0200% (0.20 1.00 0.02 0.02) = 0.000% HN CYS 53 - HN ASN 35 27.55 +/- 0.40 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 = 19.1: T HN SER 37 - HN GLU- 36 2.46 +/- 0.09 99.998% * 99.7690% (0.98 10.00 3.97 19.11) = 100.000% kept HN CYS 21 - HN GLU- 36 15.94 +/- 0.39 0.001% * 0.0418% (0.41 1.00 0.02 0.02) = 0.000% HN ILE 89 - HN GLU- 36 22.14 +/- 0.29 0.000% * 0.1009% (0.99 1.00 0.02 0.02) = 0.000% HN ILE 119 - HN GLU- 36 24.16 +/- 0.47 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 = 4.85, residual support = 16.0: T HN LYS+ 38 - HN THR 39 2.72 +/- 0.04 99.964% * 99.8693% (1.00 10.00 4.85 15.95) = 100.000% kept HN LEU 31 - HN THR 39 10.30 +/- 0.25 0.035% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% HN ASP- 62 - HN THR 39 19.69 +/- 0.47 0.001% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% HN ARG+ 54 - HN THR 39 28.94 +/- 0.53 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 3.14 +/- 0.21 99.738% * 99.8546% (0.76 4.00 16.41) = 100.000% kept HN PHE 72 - HN VAL 43 8.56 +/- 0.11 0.262% * 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 = 3.8, residual support = 6.48: HN LEU 73 - HN ASP- 44 3.90 +/- 0.18 94.443% * 67.7686% (0.38 3.85 6.65) = 97.395% kept HN VAL 42 - HN ASP- 44 6.28 +/- 0.17 5.466% * 31.2962% (0.38 1.78 0.02) = 2.603% kept HN LYS+ 106 - HN ASP- 44 12.47 +/- 0.16 0.091% * 0.9352% (1.00 0.02 0.02) = 0.001% Distance limit 4.11 A violated in 0 structures by 0.01 A, kept. Peak 1207 (8.97, 9.16, 125.94 ppm): 3 chemical-shift based assignments, quality = 0.375, support = 5.79, residual support = 34.5: HN VAL 42 - HN VAL 43 4.34 +/- 0.13 71.527% * 72.8923% (0.38 6.29 38.31) = 87.617% kept HN LEU 73 - HN VAL 43 5.10 +/- 0.21 27.798% * 26.4913% (0.38 2.29 7.90) = 12.376% kept HN LYS+ 106 - HN VAL 43 9.45 +/- 0.17 0.675% * 0.6164% (1.00 0.02 0.02) = 0.007% Distance limit 4.12 A violated in 0 structures by 0.03 A, kept. Peak 1208 (7.58, 8.78, 123.55 ppm): 5 chemical-shift based assignments, quality = 0.793, support = 0.02, residual support = 0.02: HN LEU 63 - HN ASP- 44 9.40 +/- 0.41 60.520% * 15.3753% (0.65 0.02 0.02) = 51.436% kept HN ALA 84 - HN ASP- 44 11.11 +/- 0.40 22.854% * 23.7147% (1.00 0.02 0.02) = 29.959% kept HN ILE 56 - HN ASP- 44 12.83 +/- 0.44 9.467% * 18.1638% (0.76 0.02 0.02) = 9.506% kept HN LYS+ 111 - HN ASP- 44 13.79 +/- 0.33 6.055% * 23.7147% (1.00 0.02 0.02) = 7.937% kept HE21 GLN 32 - HN ASP- 44 18.48 +/- 0.94 1.104% * 19.0315% (0.80 0.02 0.02) = 1.161% kept Distance limit 4.10 A violated in 20 structures by 4.54 A, eliminated. Peak unassigned. Peak 1209 (7.26, 8.78, 123.55 ppm): 5 chemical-shift based assignments, quality = 0.46, support = 0.7, residual support = 2.82: QD PHE 60 - HN ASP- 44 4.85 +/- 0.31 85.586% * 56.1063% (0.41 0.75 3.12) = 90.403% kept QE PHE 59 - HN ASP- 44 7.34 +/- 1.42 13.350% * 38.0080% (0.92 0.23 0.02) = 9.553% kept HN LYS+ 66 - HN ASP- 44 12.09 +/- 0.28 0.352% * 3.2638% (0.90 0.02 0.02) = 0.022% HN PHE 59 - HN ASP- 44 11.27 +/- 0.38 0.539% * 2.0604% (0.57 0.02 0.02) = 0.021% HN LYS+ 81 - HN ASP- 44 13.64 +/- 0.36 0.172% * 0.5615% (0.15 0.02 0.02) = 0.002% Distance limit 4.38 A violated in 0 structures by 0.32 A, kept. Peak 1210 (7.68, 7.86, 120.86 ppm): 3 chemical-shift based assignments, quality = 0.663, support = 0.02, residual support = 0.02: HN GLN 17 - HN ASP- 62 11.38 +/- 0.32 78.113% * 29.1578% (0.63 0.02 0.02) = 74.359% kept HD21 ASN 69 - HN ASP- 62 14.58 +/- 1.19 19.503% * 36.0114% (0.77 0.02 0.02) = 22.929% kept HN TRP 87 - HN ASP- 62 20.40 +/- 0.42 2.384% * 34.8308% (0.75 0.02 0.02) = 2.711% kept Distance limit 3.31 A violated in 20 structures by 7.60 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 = 42.6: T HN LEU 63 - HN ASP- 62 2.57 +/- 0.07 99.948% * 98.0197% (0.32 10.00 5.87 42.58) = 99.999% kept T HN ILE 56 - HN ASP- 62 9.36 +/- 0.33 0.045% * 1.2712% (0.42 10.00 0.02 0.02) = 0.001% HN LYS+ 111 - HN ASP- 62 12.76 +/- 0.40 0.007% * 0.2265% (0.75 1.00 0.02 0.02) = 0.000% HN ALA 84 - HN ASP- 62 20.70 +/- 0.45 0.000% * 0.2265% (0.75 1.00 0.02 0.02) = 0.000% HE21 GLN 32 - HN ASP- 62 26.56 +/- 0.79 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 8.29 +/- 0.19 97.983% * 48.0011% (0.92 0.02 0.02) = 97.819% kept HN ALA 110 - HN LEU 73 15.87 +/- 0.24 2.017% * 51.9989% (1.00 0.02 0.02) = 2.181% kept Distance limit 3.87 A violated in 20 structures by 4.39 A, eliminated. Peak unassigned. Peak 1213 (8.51, 9.10, 128.88 ppm): 4 chemical-shift based assignments, quality = 0.459, support = 3.71, residual support = 18.0: HN VAL 75 - HN ASP- 76 4.32 +/- 0.08 66.064% * 42.9642% (0.28 4.63 26.65) = 59.665% kept HN ASP- 78 - HN ASP- 76 4.84 +/- 0.15 33.931% * 56.5515% (0.73 2.34 5.12) = 40.335% kept HN LYS+ 112 - HN ASP- 76 21.47 +/- 0.58 0.004% * 0.2989% (0.45 0.02 0.02) = 0.000% HN MET 11 - HN ASP- 76 29.06 +/- 1.75 0.001% * 0.1854% (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 = 5.45, residual support = 26.7: T HN LYS+ 111 - HN LYS+ 112 4.29 +/- 0.09 96.571% * 99.6886% (0.87 10.00 5.45 26.66) = 99.998% kept HN ILE 56 - HN LYS+ 112 7.59 +/- 0.32 3.321% * 0.0559% (0.49 1.00 0.02 8.57) = 0.002% HN LEU 63 - HN LYS+ 112 13.48 +/- 0.42 0.103% * 0.0431% (0.38 1.00 0.02 0.02) = 0.000% HN ALA 84 - HN LYS+ 112 22.51 +/- 0.41 0.005% * 0.0997% (0.87 1.00 0.02 0.02) = 0.000% HE21 GLN 32 - HN LYS+ 112 34.48 +/- 1.19 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 = 0.306, support = 0.02, residual support = 0.02: QD PHE 55 - HN GLN 116 6.82 +/- 0.43 94.565% * 11.5373% (0.28 0.02 0.02) = 90.682% kept QD PHE 60 - HN GLN 116 11.94 +/- 0.41 3.552% * 26.8436% (0.65 0.02 0.02) = 7.925% kept HN LYS+ 66 - HN GLN 116 13.46 +/- 0.51 1.782% * 8.2119% (0.20 0.02 0.02) = 1.216% kept HN LYS+ 81 - HN GLN 116 26.69 +/- 0.58 0.028% * 39.2529% (0.95 0.02 0.02) = 0.090% HE3 TRP 27 - HN GLN 116 22.75 +/- 0.51 0.073% * 14.1544% (0.34 0.02 0.02) = 0.086% Distance limit 4.17 A violated in 20 structures by 2.58 A, eliminated. Peak unassigned. Peak 1216 (3.69, 7.43, 118.69 ppm): 7 chemical-shift based assignments, quality = 0.784, support = 5.0, residual support = 43.0: O HA ILE 119 - HN ALA 120 3.62 +/- 0.01 81.391% * 60.8107% (0.80 5.15 49.14) = 87.393% kept HA THR 118 - HN ALA 120 4.65 +/- 0.14 18.531% * 38.5289% (0.67 3.90 0.52) = 12.607% kept HD3 PRO 58 - HN ALA 120 12.07 +/- 0.39 0.061% * 0.0538% (0.18 0.02 0.02) = 0.000% HA2 GLY 109 - HN ALA 120 15.65 +/- 0.44 0.013% * 0.1119% (0.38 0.02 0.02) = 0.000% HA ALA 84 - HN ALA 120 22.58 +/- 0.37 0.001% * 0.1650% (0.56 0.02 0.02) = 0.000% HA VAL 75 - HN ALA 120 22.00 +/- 0.55 0.002% * 0.1119% (0.38 0.02 0.02) = 0.000% HB2 TRP 49 - HN ALA 120 26.04 +/- 0.40 0.001% * 0.2179% (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 = 1.01, residual support = 5.82: HA SER 117 - HN ALA 120 3.44 +/- 0.12 99.857% * 96.3959% (0.92 1.01 5.82) = 99.999% kept HA ASP- 62 - HN ALA 120 10.66 +/- 0.55 0.122% * 1.0104% (0.49 0.02 0.02) = 0.001% HA ALA 57 - HN ALA 120 14.40 +/- 0.39 0.019% * 0.7896% (0.38 0.02 0.02) = 0.000% HB THR 26 - HN ALA 120 28.40 +/- 0.58 0.000% * 1.4677% (0.71 0.02 0.02) = 0.000% HA1 GLY 51 - HN ALA 120 22.33 +/- 0.55 0.001% * 0.3363% (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 = 4.05, residual support = 114.8: O HG3 GLN 116 - HE21 GLN 116 3.33 +/- 0.19 99.993% * 99.1166% (0.69 4.05 114.79) = 100.000% kept HB3 TRP 87 - HE21 GLN 116 21.09 +/- 1.02 0.002% * 0.4320% (0.61 0.02 0.02) = 0.000% HG3 MET 96 - HE21 GLN 116 18.12 +/- 1.08 0.005% * 0.1586% (0.22 0.02 0.02) = 0.000% HG2 GLU- 36 - HE21 GLN 116 30.61 +/- 2.07 0.000% * 0.2928% (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 = 0.548, support = 3.67, residual support = 99.9: HG LEU 115 - HE21 GLN 116 4.72 +/- 1.06 62.643% * 24.2185% (0.41 3.55 104.20) = 70.232% kept HB3 LEU 115 - HE21 GLN 116 6.39 +/- 0.52 7.861% * 70.4325% (0.95 4.49 104.20) = 25.630% kept QB ALA 120 - HE21 GLN 116 5.67 +/- 0.75 25.733% * 3.4457% (0.41 0.51 0.02) = 4.105% kept QG LYS+ 66 - HE21 GLN 116 8.12 +/- 0.96 2.586% * 0.2279% (0.69 0.02 0.02) = 0.027% QB ALA 61 - HE21 GLN 116 10.23 +/- 1.12 0.548% * 0.1132% (0.34 0.02 0.02) = 0.003% QB ALA 110 - HE21 GLN 116 10.39 +/- 0.88 0.435% * 0.0581% (0.18 0.02 0.02) = 0.001% HG LEU 67 - HE21 GLN 116 14.13 +/- 1.77 0.086% * 0.2878% (0.87 0.02 0.02) = 0.001% HB3 LEU 67 - HE21 GLN 116 14.80 +/- 1.22 0.057% * 0.1615% (0.49 0.02 0.02) = 0.000% HG LEU 40 - HE21 GLN 116 16.81 +/- 0.92 0.025% * 0.3138% (0.95 0.02 0.02) = 0.000% HG LEU 73 - HE21 GLN 116 20.93 +/- 1.28 0.007% * 0.2878% (0.87 0.02 0.02) = 0.000% HB3 LEU 40 - HE21 GLN 116 18.06 +/- 1.00 0.017% * 0.0739% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 102 - HE21 GLN 116 24.65 +/- 1.73 0.003% * 0.3138% (0.95 0.02 0.02) = 0.000% HG LEU 80 - HE21 GLN 116 26.48 +/- 1.48 0.002% * 0.0657% (0.20 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.01 A, kept. Peak 1220 (2.02, 8.66, 115.11 ppm): 12 chemical-shift based assignments, quality = 0.487, support = 1.32, residual support = 0.726: QB GLU- 114 - HN SER 117 4.93 +/- 0.14 47.988% * 62.1869% (0.61 1.21 0.81) = 70.967% kept HB ILE 119 - HN SER 117 4.98 +/- 0.21 45.456% * 26.6163% (0.20 1.59 0.52) = 28.771% kept HB2 LYS+ 111 - HN SER 117 6.92 +/- 0.27 6.495% * 1.6872% (1.00 0.02 0.02) = 0.261% HB3 PRO 68 - HN SER 117 19.62 +/- 1.39 0.014% * 1.4124% (0.84 0.02 0.02) = 0.000% HG2 PRO 68 - HN SER 117 18.79 +/- 1.44 0.019% * 0.7581% (0.45 0.02 0.02) = 0.000% HB2 GLN 17 - HN SER 117 21.71 +/- 0.67 0.007% * 1.6872% (1.00 0.02 0.02) = 0.000% QB GLU- 15 - HN SER 117 22.27 +/- 0.86 0.006% * 1.6872% (1.00 0.02 0.02) = 0.000% HB ILE 19 - HN SER 117 22.81 +/- 0.45 0.005% * 0.8896% (0.53 0.02 0.02) = 0.000% HB3 GLU- 100 - HN SER 117 23.10 +/- 0.27 0.005% * 0.4216% (0.25 0.02 0.02) = 0.000% HG3 GLN 30 - HN SER 117 26.90 +/- 0.66 0.002% * 0.7581% (0.45 0.02 0.02) = 0.000% HB2 GLN 30 - HN SER 117 24.60 +/- 0.44 0.003% * 0.3346% (0.20 0.02 0.02) = 0.000% HB3 GLU- 25 - HN SER 117 32.95 +/- 0.45 0.001% * 1.5609% (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 = 0.856, support = 2.27, residual support = 3.13: HG LEU 115 - HN SER 117 5.26 +/- 0.67 32.652% * 35.9871% (0.84 2.63 1.90) = 45.333% kept QB ALA 120 - HN SER 117 4.71 +/- 0.25 54.185% * 15.0566% (0.84 1.10 5.82) = 31.475% kept HB3 LEU 115 - HN SER 117 6.01 +/- 0.29 12.612% * 47.6576% (0.92 3.15 1.90) = 23.189% kept QG LYS+ 66 - HN SER 117 10.83 +/- 0.45 0.367% * 0.0913% (0.28 0.02 0.02) = 0.001% HG LEU 67 - HN SER 117 15.24 +/- 2.12 0.061% * 0.3217% (0.98 0.02 0.02) = 0.001% HG LEU 40 - HN SER 117 15.56 +/- 0.57 0.043% * 0.3030% (0.92 0.02 0.02) = 0.001% HB3 LEU 40 - HN SER 117 16.98 +/- 0.37 0.025% * 0.1991% (0.61 0.02 0.02) = 0.000% HB3 LEU 67 - HN SER 117 15.80 +/- 0.96 0.041% * 0.0506% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN SER 117 21.29 +/- 1.44 0.007% * 0.1858% (0.57 0.02 0.02) = 0.000% HG LEU 73 - HN SER 117 20.85 +/- 0.69 0.007% * 0.1471% (0.45 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.01 A, kept. Peak 1222 (2.99, 9.38, 128.74 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 2.94, residual support = 18.2: HB2 PHE 97 - HN LEU 104 3.51 +/- 0.38 95.815% * 98.0826% (1.00 2.94 18.18) = 99.981% kept QE LYS+ 106 - HN LEU 104 7.09 +/- 1.03 2.845% * 0.5102% (0.76 0.02 0.02) = 0.015% QE LYS+ 99 - HN LEU 104 7.47 +/- 0.53 1.280% * 0.2506% (0.38 0.02 18.87) = 0.003% HB3 PHE 60 - HN LEU 104 14.21 +/- 0.49 0.025% * 0.3780% (0.57 0.02 0.02) = 0.000% HB3 TRP 27 - HN LEU 104 16.92 +/- 0.49 0.009% * 0.6617% (0.99 0.02 0.02) = 0.000% QE LYS+ 38 - HN LEU 104 14.33 +/- 0.78 0.025% * 0.1169% (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 = 0.945, support = 5.53, residual support = 37.8: HG12 ILE 103 - HN LEU 104 4.18 +/- 0.38 79.346% * 83.2825% (0.97 5.68 39.41) = 95.868% kept QB LYS+ 102 - HN LEU 104 5.46 +/- 0.37 18.670% * 15.2243% (0.49 2.06 0.19) = 4.124% kept HB VAL 41 - HN LEU 104 9.03 +/- 1.27 1.701% * 0.3037% (1.00 0.02 0.02) = 0.007% QB LYS+ 66 - HN LEU 104 13.44 +/- 0.59 0.078% * 0.2873% (0.95 0.02 0.02) = 0.000% HB2 LEU 71 - HN LEU 104 12.44 +/- 0.50 0.128% * 0.1036% (0.34 0.02 0.02) = 0.000% HG LEU 123 - HN LEU 104 15.24 +/- 0.54 0.036% * 0.2321% (0.76 0.02 0.02) = 0.000% HG2 PRO 93 - HN LEU 104 17.22 +/- 0.38 0.017% * 0.2205% (0.73 0.02 0.02) = 0.000% QB LYS+ 65 - HN LEU 104 16.74 +/- 0.47 0.020% * 0.1140% (0.38 0.02 0.02) = 0.000% HB3 PRO 52 - HN LEU 104 21.79 +/- 0.37 0.004% * 0.2321% (0.76 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.01 A, kept. Peak 1224 (1.41, 8.62, 122.05 ppm): 11 chemical-shift based assignments, quality = 0.607, support = 1.82, residual support = 29.3: QB LEU 98 - HN ILE 103 4.10 +/- 0.34 99.728% * 89.0853% (0.61 1.82 29.26) = 99.996% kept HD3 LYS+ 121 - HN ILE 103 12.85 +/- 1.38 0.144% * 1.4513% (0.90 0.02 0.02) = 0.002% HB2 LEU 80 - HN ILE 103 17.89 +/- 1.08 0.018% * 1.5862% (0.98 0.02 0.02) = 0.000% HG LEU 80 - HN ILE 103 17.50 +/- 1.11 0.020% * 1.2367% (0.76 0.02 0.02) = 0.000% QB ALA 110 - HN ILE 103 17.95 +/- 0.34 0.015% * 1.2958% (0.80 0.02 0.02) = 0.000% HB3 LEU 67 - HN ILE 103 16.33 +/- 1.09 0.028% * 0.6653% (0.41 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ILE 103 19.11 +/- 0.50 0.011% * 1.4038% (0.87 0.02 0.02) = 0.000% HG12 ILE 19 - HN ILE 103 20.28 +/- 0.87 0.008% * 1.4038% (0.87 0.02 0.02) = 0.000% QB ALA 61 - HN ILE 103 18.69 +/- 0.41 0.012% * 0.9162% (0.57 0.02 0.02) = 0.000% QG LYS+ 66 - HN ILE 103 18.43 +/- 0.73 0.013% * 0.4035% (0.25 0.02 0.02) = 0.000% QB ALA 12 - HN ILE 103 24.52 +/- 2.28 0.003% * 0.5520% (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 = 0.8, support = 5.22, residual support = 36.5: QD2 LEU 104 - HN ILE 103 4.31 +/- 0.51 34.317% * 81.3177% (1.00 5.69 39.41) = 71.073% kept QD1 LEU 98 - HN ILE 103 3.72 +/- 0.68 63.462% * 17.8947% (0.31 4.06 29.26) = 28.923% kept QG1 VAL 43 - HN ILE 103 7.70 +/- 0.60 0.960% * 0.0975% (0.34 0.02 0.02) = 0.002% QG1 VAL 41 - HN ILE 103 7.38 +/- 0.71 1.239% * 0.0565% (0.20 0.02 0.02) = 0.002% QD1 ILE 19 - HN ILE 103 16.88 +/- 0.59 0.008% * 0.2757% (0.97 0.02 0.02) = 0.000% QG2 VAL 18 - HN ILE 103 16.15 +/- 0.71 0.010% * 0.1617% (0.57 0.02 0.02) = 0.000% QG2 THR 46 - HN ILE 103 17.88 +/- 0.44 0.005% * 0.1962% (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 = 6.89, residual support = 219.5: QD1 LEU 104 - HN LEU 104 3.97 +/- 0.30 95.204% * 97.1283% (0.41 6.89 219.55) = 99.980% kept QD1 LEU 63 - HN LEU 104 8.39 +/- 0.45 1.162% * 0.6618% (0.97 0.02 0.02) = 0.008% QD2 LEU 63 - HN LEU 104 8.67 +/- 0.75 1.143% * 0.4979% (0.73 0.02 0.02) = 0.006% QG2 VAL 41 - HN LEU 104 7.61 +/- 0.44 2.165% * 0.1357% (0.20 0.02 0.02) = 0.003% QD1 LEU 73 - HN LEU 104 11.16 +/- 0.50 0.218% * 0.6618% (0.97 0.02 0.02) = 0.002% QD2 LEU 115 - HN LEU 104 13.09 +/- 0.56 0.081% * 0.4710% (0.69 0.02 0.02) = 0.000% QD2 LEU 80 - HN LEU 104 15.88 +/- 0.79 0.027% * 0.4436% (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 = 0.328, support = 5.48, residual support = 33.7: QD2 LEU 104 - HN ASP- 105 4.32 +/- 0.27 80.521% * 49.0647% (0.18 6.53 41.93) = 80.113% kept QD1 LEU 98 - HN ASP- 105 5.63 +/- 0.71 19.439% * 50.4496% (0.95 1.24 0.36) = 19.887% kept QG2 ILE 19 - HN ASP- 105 15.68 +/- 0.71 0.040% * 0.4857% (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 = 135.6: HG3 LYS+ 106 - HN LYS+ 106 2.97 +/- 0.43 98.761% * 95.5426% (0.90 4.03 135.58) = 99.998% kept HD3 LYS+ 121 - HN LYS+ 106 7.26 +/- 1.14 0.849% * 0.0926% (0.18 0.02 0.02) = 0.001% QB LEU 98 - HN LYS+ 106 9.46 +/- 0.31 0.139% * 0.2174% (0.41 0.02 0.02) = 0.000% HB VAL 42 - HN LYS+ 106 11.28 +/- 0.39 0.049% * 0.5277% (1.00 0.02 0.02) = 0.000% HG LEU 98 - HN LYS+ 106 9.59 +/- 1.02 0.111% * 0.1178% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LYS+ 106 13.38 +/- 0.97 0.016% * 0.5242% (0.99 0.02 0.02) = 0.000% HB3 PRO 93 - HN LYS+ 106 11.67 +/- 0.24 0.036% * 0.1804% (0.34 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LYS+ 106 14.51 +/- 0.34 0.010% * 0.5104% (0.97 0.02 0.02) = 0.000% QB ALA 84 - HN LYS+ 106 14.01 +/- 0.35 0.012% * 0.1632% (0.31 0.02 0.02) = 0.000% HB3 LEU 73 - HN LYS+ 106 17.14 +/- 0.50 0.004% * 0.5277% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LYS+ 106 19.47 +/- 0.66 0.002% * 0.5277% (1.00 0.02 0.02) = 0.000% QB ALA 124 - HN LYS+ 106 15.17 +/- 0.72 0.008% * 0.0816% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LYS+ 106 21.78 +/- 0.66 0.001% * 0.5184% (0.98 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LYS+ 106 18.10 +/- 0.42 0.003% * 0.1047% (0.20 0.02 0.02) = 0.000% QB ALA 12 - HN LYS+ 106 26.72 +/- 1.61 0.000% * 0.3633% (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 4.00 +/- 0.13 99.649% * 97.0443% (0.53 2.84 25.38) = 99.997% kept HG LEU 63 - HN LYS+ 106 10.87 +/- 0.62 0.260% * 0.9417% (0.73 0.02 0.02) = 0.003% HG3 LYS+ 112 - HN LYS+ 106 14.89 +/- 0.71 0.039% * 0.4003% (0.31 0.02 0.02) = 0.000% QG2 VAL 24 - HN LYS+ 106 18.38 +/- 0.47 0.011% * 1.1249% (0.87 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN LYS+ 106 15.46 +/- 0.75 0.032% * 0.2001% (0.15 0.02 0.02) = 0.000% QG1 VAL 24 - HN LYS+ 106 19.40 +/- 1.05 0.008% * 0.2887% (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 3.64 +/- 0.02 99.882% * 99.3901% (0.98 4.20 60.31) = 100.000% kept QD1 LEU 40 - HN VAL 108 12.81 +/- 0.26 0.053% * 0.2352% (0.49 0.02 0.02) = 0.000% HB3 LEU 63 - HN VAL 108 13.06 +/- 0.60 0.049% * 0.2542% (0.53 0.02 0.02) = 0.000% QD2 LEU 67 - HN VAL 108 15.73 +/- 1.21 0.017% * 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 = 0.996, support = 2.86, residual support = 7.78: QG2 ILE 89 - HN ALA 91 3.51 +/- 0.33 90.454% * 96.0351% (1.00 2.87 7.81) = 99.633% kept QG1 VAL 83 - HN TRP 27 5.33 +/- 0.44 9.357% * 3.4135% (0.07 1.57 4.90) = 0.366% QG1 VAL 83 - HN ALA 91 10.79 +/- 0.42 0.117% * 0.3525% (0.53 0.02 0.02) = 0.000% QG2 ILE 89 - HN TRP 27 11.98 +/- 0.35 0.061% * 0.0828% (0.12 0.02 0.02) = 0.000% QD1 LEU 104 - HN ALA 91 18.60 +/- 0.70 0.004% * 0.1034% (0.15 0.02 0.02) = 0.000% QD1 LEU 104 - HN TRP 27 17.79 +/- 0.78 0.006% * 0.0128% (0.02 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.14 A, kept. Peak 1232 (1.26, 10.11, 128.03 ppm): 10 chemical-shift based assignments, quality = 0.448, support = 5.33, residual support = 40.4: HG3 LYS+ 99 - HN GLU- 100 3.39 +/- 0.31 83.169% * 94.9868% (0.45 5.34 40.41) = 99.864% kept QB ALA 34 - HN GLU- 100 4.93 +/- 0.44 10.871% * 0.5765% (0.73 0.02 0.02) = 0.079% QG2 THR 39 - HN GLU- 100 5.67 +/- 0.36 4.141% * 0.7510% (0.95 0.02 0.02) = 0.039% HG3 LYS+ 38 - HN GLU- 100 6.88 +/- 0.69 1.629% * 0.7869% (0.99 0.02 0.02) = 0.016% HG LEU 71 - HN GLU- 100 9.78 +/- 0.82 0.165% * 0.2980% (0.38 0.02 0.02) = 0.001% HG13 ILE 19 - HN GLU- 100 15.42 +/- 1.29 0.011% * 0.5136% (0.65 0.02 0.02) = 0.000% QG2 ILE 56 - HN GLU- 100 17.58 +/- 0.82 0.005% * 0.7120% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN GLU- 100 17.70 +/- 1.38 0.005% * 0.3264% (0.41 0.02 0.02) = 0.000% QB ALA 91 - HN GLU- 100 21.45 +/- 0.75 0.001% * 0.7510% (0.95 0.02 0.02) = 0.000% QG2 THR 23 - HN GLU- 100 19.26 +/- 0.68 0.003% * 0.2980% (0.38 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 1233 (1.37, 7.29, 121.74 ppm): 15 chemical-shift based assignments, quality = 0.566, support = 0.75, residual support = 4.99: QB ALA 84 - HN LYS+ 81 4.46 +/- 0.09 99.644% * 70.7750% (0.57 0.75 4.99) = 99.989% kept HB3 LEU 73 - HN LYS+ 81 13.52 +/- 0.63 0.133% * 3.0773% (0.92 0.02 0.02) = 0.006% HB3 PRO 93 - HN LYS+ 81 16.94 +/- 0.55 0.034% * 2.0219% (0.61 0.02 0.02) = 0.001% HB3 ASP- 44 - HN LYS+ 81 15.25 +/- 0.38 0.063% * 0.7422% (0.22 0.02 0.02) = 0.001% HG3 LYS+ 106 - HN LYS+ 81 19.72 +/- 0.66 0.014% * 3.3336% (1.00 0.02 0.02) = 0.001% HB VAL 42 - HN LYS+ 81 19.22 +/- 0.48 0.016% * 2.8917% (0.87 0.02 0.02) = 0.001% HG LEU 98 - HN LYS+ 81 17.68 +/- 1.04 0.027% * 1.4946% (0.45 0.02 0.02) = 0.001% HG3 LYS+ 33 - HN LYS+ 81 20.66 +/- 1.28 0.011% * 2.6693% (0.80 0.02 0.02) = 0.000% QB LEU 98 - HN LYS+ 81 16.77 +/- 0.47 0.036% * 0.6597% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LYS+ 81 24.32 +/- 1.38 0.004% * 3.1535% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LYS+ 81 24.64 +/- 0.77 0.004% * 2.8917% (0.87 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LYS+ 81 27.19 +/- 0.61 0.002% * 3.2676% (0.98 0.02 0.02) = 0.000% QB ALA 12 - HN LYS+ 81 24.78 +/- 1.55 0.004% * 1.3705% (0.41 0.02 0.02) = 0.000% HB2 LEU 63 - HN LYS+ 81 21.14 +/- 0.70 0.009% * 0.5144% (0.15 0.02 0.02) = 0.000% QB ALA 124 - HN LYS+ 81 28.86 +/- 0.71 0.001% * 1.1371% (0.34 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.42 A, kept. Peak 1234 (0.08, 7.91, 118.70 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 5.86, residual support = 214.1: QD1 ILE 89 - HN ILE 89 3.51 +/- 0.11 91.561% * 99.3810% (0.92 5.86 214.17) = 99.966% kept QG2 VAL 83 - HN ILE 89 5.34 +/- 0.43 8.363% * 0.3666% (1.00 0.02 0.02) = 0.034% QD2 LEU 31 - HN ILE 89 11.54 +/- 0.46 0.075% * 0.2524% (0.69 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.01 A, kept. Peak 1235 (1.34, 7.91, 118.70 ppm): 12 chemical-shift based assignments, quality = 0.392, support = 3.27, residual support = 9.98: QB ALA 88 - HN ILE 89 3.65 +/- 0.10 42.165% * 56.2973% (0.34 4.27 6.65) = 52.284% kept QB ALA 84 - HN ILE 89 3.47 +/- 0.30 57.579% * 37.6219% (0.45 2.17 13.62) = 47.713% kept HB3 LEU 80 - HN ILE 89 9.72 +/- 1.11 0.138% * 0.7575% (0.98 0.02 0.02) = 0.002% HB3 ASP- 44 - HN ILE 89 12.11 +/- 0.26 0.031% * 0.6455% (0.84 0.02 0.02) = 0.000% HB3 PRO 93 - HN ILE 89 11.51 +/- 0.17 0.042% * 0.3177% (0.41 0.02 0.02) = 0.000% HG LEU 98 - HN ILE 89 12.72 +/- 1.17 0.026% * 0.4375% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN ILE 89 15.56 +/- 0.59 0.007% * 0.7575% (0.98 0.02 0.02) = 0.000% HB2 LEU 31 - HN ILE 89 15.54 +/- 0.27 0.007% * 0.7711% (1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HN ILE 89 17.29 +/- 0.33 0.004% * 0.7134% (0.92 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN ILE 89 20.99 +/- 0.40 0.001% * 0.6188% (0.80 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN ILE 89 24.15 +/- 0.56 0.000% * 0.5309% (0.69 0.02 0.02) = 0.000% QB ALA 124 - HN ILE 89 24.43 +/- 0.58 0.000% * 0.5309% (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 = 0.637, support = 4.04, residual support = 35.0: QB ALA 91 - HN GLN 90 4.54 +/- 0.34 52.727% * 61.2313% (0.84 3.04 32.26) = 66.136% kept HG12 ILE 89 - HN GLN 90 4.64 +/- 0.10 46.046% * 35.8960% (0.25 5.98 40.27) = 33.858% kept QG2 ILE 56 - HN GLN 90 9.25 +/- 0.91 0.821% * 0.1808% (0.38 0.02 0.02) = 0.003% HG2 LYS+ 74 - HN GLN 90 11.33 +/- 1.50 0.303% * 0.4447% (0.92 0.02 0.02) = 0.003% HG3 LYS+ 111 - HN GLN 90 14.34 +/- 0.89 0.053% * 0.0953% (0.20 0.02 0.02) = 0.000% HG13 ILE 19 - HN GLN 90 19.78 +/- 1.09 0.008% * 0.4817% (1.00 0.02 0.02) = 0.000% QG2 THR 39 - HN GLN 90 19.93 +/- 0.57 0.007% * 0.4024% (0.84 0.02 0.02) = 0.000% QB ALA 34 - HN GLN 90 16.53 +/- 0.57 0.023% * 0.1073% (0.22 0.02 0.02) = 0.000% HG LEU 71 - HN GLN 90 21.05 +/- 1.23 0.006% * 0.4320% (0.90 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN GLN 90 22.58 +/- 0.69 0.004% * 0.4557% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN GLN 90 27.16 +/- 0.83 0.001% * 0.2727% (0.57 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 1238 (2.15, 8.62, 127.39 ppm): 7 chemical-shift based assignments, quality = 0.726, support = 5.59, residual support = 89.8: O HB2 GLN 90 - HN GLN 90 4.07 +/- 0.13 99.667% * 98.2051% (0.73 5.59 89.82) = 99.998% kept HB3 GLU- 79 - HN GLN 90 11.04 +/- 1.19 0.314% * 0.4743% (0.98 0.02 0.02) = 0.002% HB3 GLU- 29 - HN GLN 90 20.80 +/- 1.48 0.006% * 0.4339% (0.90 0.02 0.02) = 0.000% HG3 GLU- 29 - HN GLN 90 20.88 +/- 0.96 0.006% * 0.2546% (0.53 0.02 0.02) = 0.000% QB GLU- 36 - HN GLN 90 23.56 +/- 0.64 0.003% * 0.4828% (1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HN GLN 90 23.69 +/- 0.40 0.003% * 0.0747% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLN 90 27.19 +/- 0.60 0.001% * 0.0747% (0.15 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.01 A, kept. Peak 1239 (0.77, 9.36, 127.59 ppm): 7 chemical-shift based assignments, quality = 0.863, support = 5.46, residual support = 38.4: QD2 LEU 73 - HN PHE 72 3.65 +/- 0.61 80.277% * 96.5302% (0.87 5.49 38.63) = 99.542% kept QG2 VAL 18 - HN PHE 72 5.28 +/- 0.53 15.765% * 2.1912% (0.34 0.32 3.20) = 0.444% QG1 VAL 41 - HN PHE 72 6.79 +/- 0.54 2.251% * 0.3101% (0.76 0.02 0.02) = 0.009% QG1 VAL 43 - HN PHE 72 7.41 +/- 0.33 1.456% * 0.2297% (0.57 0.02 0.02) = 0.004% HG LEU 31 - HN PHE 72 10.74 +/- 0.77 0.159% * 0.3915% (0.97 0.02 0.02) = 0.001% QG2 THR 46 - HN PHE 72 12.20 +/- 0.35 0.070% * 0.1012% (0.25 0.02 0.02) = 0.000% QD1 ILE 56 - HN PHE 72 14.94 +/- 0.36 0.021% * 0.2461% (0.61 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.01 A, kept. Peak 1240 (0.40, 9.36, 127.59 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 2.6, residual support = 42.7: QB ALA 64 - HN PHE 72 4.26 +/- 0.36 99.970% * 99.8655% (1.00 2.60 42.67) = 100.000% kept QB ALA 47 - HN PHE 72 16.77 +/- 0.21 0.030% * 0.1345% (0.18 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.07 A, kept. Peak 1241 (2.00, 8.48, 121.30 ppm): 10 chemical-shift based assignments, quality = 0.707, support = 2.61, residual support = 8.32: HB ILE 19 - HN LYS+ 74 4.56 +/- 0.11 97.776% * 95.9634% (0.71 2.61 8.32) = 99.989% kept HB2 GLN 17 - HN LYS+ 74 9.18 +/- 0.36 1.557% * 0.4465% (0.43 0.02 0.02) = 0.007% QB GLU- 15 - HN LYS+ 74 12.03 +/- 0.51 0.308% * 0.4465% (0.43 0.02 0.02) = 0.001% HB3 GLU- 25 - HN LYS+ 74 13.30 +/- 0.40 0.164% * 0.5894% (0.57 0.02 0.02) = 0.001% HG2 PRO 68 - HN LYS+ 74 16.87 +/- 0.51 0.039% * 0.7215% (0.69 0.02 0.02) = 0.000% QB GLU- 114 - HN LYS+ 74 17.94 +/- 0.65 0.027% * 0.7345% (0.71 0.02 0.02) = 0.000% HB3 PRO 68 - HN LYS+ 74 16.28 +/- 1.56 0.056% * 0.1835% (0.18 0.02 0.02) = 0.000% HG3 PRO 58 - HN LYS+ 74 17.30 +/- 0.41 0.034% * 0.2763% (0.27 0.02 0.02) = 0.000% HB2 LEU 115 - HN LYS+ 74 17.74 +/- 0.64 0.029% * 0.2511% (0.24 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN LYS+ 74 21.39 +/- 0.40 0.009% * 0.3873% (0.37 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.13 A, kept. Peak 1242 (0.60, 8.48, 121.30 ppm): 7 chemical-shift based assignments, quality = 0.373, support = 5.36, residual support = 41.2: QD1 LEU 73 - HN LYS+ 74 4.60 +/- 0.15 89.701% * 97.0925% (0.37 5.37 41.21) = 99.941% kept QD2 LEU 80 - HN LYS+ 74 7.86 +/- 0.88 4.746% * 0.6168% (0.64 0.02 0.02) = 0.034% QG1 VAL 83 - HN LYS+ 74 8.36 +/- 0.58 2.764% * 0.5256% (0.54 0.02 0.02) = 0.017% QD1 LEU 63 - HN LYS+ 74 9.37 +/- 0.60 1.410% * 0.3618% (0.37 0.02 0.02) = 0.006% QG2 ILE 89 - HN LYS+ 74 9.50 +/- 0.46 1.217% * 0.1204% (0.12 0.02 0.02) = 0.002% QD1 LEU 104 - HN LYS+ 74 14.93 +/- 0.82 0.082% * 0.6862% (0.71 0.02 0.02) = 0.001% QD2 LEU 115 - HN LYS+ 74 14.95 +/- 0.68 0.080% * 0.5966% (0.61 0.02 0.02) = 0.001% Distance limit 4.45 A violated in 0 structures by 0.15 A, kept. Peak 1243 (1.33, 8.52, 119.25 ppm): 12 chemical-shift based assignments, quality = 0.341, support = 4.75, residual support = 29.2: QG2 THR 77 - HN ASP- 78 4.06 +/- 0.06 86.276% * 92.2381% (0.34 4.76 29.18) = 99.943% kept HB3 LEU 80 - HN ASP- 78 7.15 +/- 0.56 3.303% * 0.7812% (0.69 0.02 1.27) = 0.032% QB ALA 84 - HN ASP- 78 5.88 +/- 0.40 10.108% * 0.1755% (0.15 0.02 0.02) = 0.022% QB ALA 88 - HN ASP- 78 12.08 +/- 0.37 0.127% * 0.8258% (0.73 0.02 0.02) = 0.001% HB3 ASP- 44 - HN ASP- 78 11.84 +/- 0.43 0.145% * 0.5098% (0.45 0.02 0.02) = 0.001% HB2 LEU 31 - HN ASP- 78 18.33 +/- 0.28 0.010% * 0.9499% (0.84 0.02 0.02) = 0.000% HB2 LEU 63 - HN ASP- 78 18.04 +/- 0.65 0.012% * 0.6438% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN ASP- 78 20.52 +/- 0.62 0.005% * 1.0199% (0.90 0.02 0.02) = 0.000% HG LEU 98 - HN ASP- 78 18.51 +/- 1.18 0.010% * 0.2532% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN ASP- 78 26.36 +/- 0.53 0.001% * 1.1372% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN ASP- 78 28.46 +/- 0.56 0.001% * 1.1147% (0.98 0.02 0.02) = 0.000% QB ALA 124 - HN ASP- 78 27.13 +/- 0.64 0.001% * 0.3510% (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 = 0.923, support = 0.02, residual support = 0.02: QB ALA 47 - HN ASP- 78 6.44 +/- 0.56 98.835% * 32.6601% (0.92 0.02 0.02) = 98.768% kept QG1 VAL 42 - HN ASP- 78 13.89 +/- 0.36 1.086% * 34.6797% (0.98 0.02 0.02) = 1.153% kept HG2 LYS+ 112 - HN ASP- 78 21.52 +/- 1.21 0.079% * 32.6601% (0.92 0.02 0.02) = 0.079% Distance limit 4.39 A violated in 20 structures by 2.03 A, eliminated. Peak unassigned. Peak 1245 (4.26, 8.52, 119.25 ppm): 10 chemical-shift based assignments, quality = 0.606, support = 4.38, residual support = 24.7: HB THR 77 - HN ASP- 78 4.11 +/- 0.07 75.592% * 38.2445% (0.45 4.76 29.18) = 66.734% kept HA GLU- 79 - HN ASP- 78 4.99 +/- 0.07 23.999% * 60.0458% (0.92 3.63 15.66) = 33.264% kept HA SER 85 - HN ASP- 78 11.70 +/- 0.58 0.151% * 0.1608% (0.45 0.02 0.02) = 0.001% HA1 GLY 51 - HN ASP- 78 13.79 +/- 0.62 0.055% * 0.3580% (1.00 0.02 0.02) = 0.000% HA ASP- 44 - HN ASP- 78 11.75 +/- 0.23 0.141% * 0.1346% (0.38 0.02 0.02) = 0.000% HA ALA 57 - HN ASP- 78 13.82 +/- 0.58 0.055% * 0.3217% (0.90 0.02 0.02) = 0.000% HA ILE 103 - HN ASP- 78 21.17 +/- 0.39 0.004% * 0.2031% (0.57 0.02 0.02) = 0.000% HA THR 39 - HN ASP- 78 26.07 +/- 0.29 0.001% * 0.3462% (0.97 0.02 0.02) = 0.000% HA SER 117 - HN ASP- 78 26.65 +/- 0.48 0.001% * 0.0628% (0.18 0.02 0.02) = 0.000% HA MET 11 - HN ASP- 78 32.07 +/- 1.99 0.000% * 0.1224% (0.34 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 = 37.4: O HA ASP- 78 - HN ASP- 78 2.83 +/- 0.02 99.694% * 99.1976% (1.00 4.57 37.44) = 99.999% kept HA LEU 80 - HN ASP- 78 7.78 +/- 0.39 0.243% * 0.2112% (0.49 0.02 1.27) = 0.001% HA THR 23 - HN ASP- 78 10.12 +/- 0.41 0.049% * 0.3763% (0.87 0.02 0.02) = 0.000% HB THR 23 - HN ASP- 78 12.66 +/- 0.50 0.013% * 0.1480% (0.34 0.02 0.02) = 0.000% HA ASP- 105 - HN ASP- 78 22.36 +/- 0.30 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 = 7.93, residual support = 221.9: O HA ILE 119 - HN ILE 119 2.81 +/- 0.02 73.947% * 58.9923% (1.00 8.26 251.73) = 85.970% kept O HA THR 118 - HN ILE 119 3.57 +/- 0.03 17.623% * 40.3951% (0.97 5.86 38.86) = 14.029% kept HA VAL 75 - HN CYS 21 4.08 +/- 0.24 8.403% * 0.0079% (0.06 0.02 2.49) = 0.001% HA2 GLY 109 - HN ILE 119 13.26 +/- 0.40 0.007% * 0.1037% (0.73 0.02 0.02) = 0.000% HA ALA 84 - HN CYS 21 11.58 +/- 0.47 0.016% * 0.0405% (0.28 0.02 0.02) = 0.000% HA ALA 84 - HN ILE 119 20.07 +/- 0.38 0.001% * 0.1280% (0.90 0.02 0.02) = 0.000% HA ILE 119 - HN CYS 21 18.51 +/- 0.63 0.001% * 0.0451% (0.32 0.02 0.02) = 0.000% HB2 TRP 49 - HN CYS 21 19.13 +/- 0.36 0.001% * 0.0447% (0.31 0.02 0.02) = 0.000% HB2 TRP 49 - HN ILE 119 23.60 +/- 0.37 0.000% * 0.1415% (0.99 0.02 0.02) = 0.000% HA THR 118 - HN CYS 21 20.42 +/- 0.45 0.001% * 0.0435% (0.30 0.02 0.02) = 0.000% HA2 GLY 109 - HN CYS 21 20.64 +/- 0.52 0.000% * 0.0328% (0.23 0.02 0.02) = 0.000% HA VAL 75 - HN ILE 119 19.74 +/- 0.53 0.001% * 0.0250% (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 = 0.718, support = 5.19, residual support = 30.2: HB2 CYS 53 - HN ARG+ 54 3.38 +/- 0.15 88.152% * 87.4502% (0.72 5.23 30.57) = 98.874% kept HD3 PRO 52 - HN ARG+ 54 5.08 +/- 0.08 7.939% * 10.9228% (0.26 1.80 0.02) = 1.112% kept HD2 PRO 58 - HN ARG+ 54 6.33 +/- 0.60 2.392% * 0.4041% (0.87 0.02 0.02) = 0.012% HD2 PRO 58 - HN ASP- 62 6.75 +/- 0.15 1.429% * 0.0756% (0.16 0.02 0.02) = 0.001% HB2 CYS 53 - HN ASP- 62 11.28 +/- 0.68 0.073% * 0.0626% (0.14 0.02 0.02) = 0.000% HA VAL 83 - HN ARG+ 54 21.32 +/- 0.42 0.001% * 0.3797% (0.82 0.02 0.02) = 0.000% HD3 PRO 52 - HN ASP- 62 16.57 +/- 0.47 0.007% * 0.0228% (0.05 0.02 0.02) = 0.000% HA GLU- 100 - HN ASP- 62 20.77 +/- 0.44 0.002% * 0.0684% (0.15 0.02 0.02) = 0.000% HA VAL 83 - HN ASP- 62 21.36 +/- 0.65 0.001% * 0.0710% (0.15 0.02 0.02) = 0.000% HA GLU- 100 - HN ARG+ 54 29.00 +/- 0.47 0.000% * 0.3656% (0.79 0.02 0.02) = 0.000% HA GLN 30 - HN ASP- 62 19.67 +/- 0.43 0.002% * 0.0279% (0.06 0.02 0.02) = 0.000% HA GLN 30 - HN ARG+ 54 26.17 +/- 0.49 0.000% * 0.1493% (0.32 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.02 A, kept. Peak 1250 (0.76, 7.72, 117.18 ppm): 8 chemical-shift based assignments, quality = 0.945, support = 1.49, residual support = 3.46: QG2 VAL 18 - HN ALA 61 4.68 +/- 0.13 94.967% * 94.2242% (0.95 1.49 3.46) = 99.945% kept QG2 THR 46 - HN ALA 61 8.54 +/- 0.55 2.908% * 1.1612% (0.87 0.02 0.02) = 0.038% QG1 VAL 43 - HN ALA 61 11.12 +/- 0.29 0.538% * 1.3358% (1.00 0.02 0.02) = 0.008% QD1 ILE 19 - HN ALA 61 11.87 +/- 1.06 0.449% * 0.7043% (0.53 0.02 0.02) = 0.004% QD2 LEU 73 - HN ALA 61 10.26 +/- 0.48 0.904% * 0.3338% (0.25 0.02 0.02) = 0.003% QG1 VAL 41 - HN ALA 61 13.78 +/- 0.32 0.147% * 1.2358% (0.92 0.02 0.02) = 0.002% QD2 LEU 104 - HN ALA 61 16.08 +/- 0.60 0.060% * 0.5024% (0.38 0.02 0.02) = 0.000% HG LEU 31 - HN ALA 61 18.38 +/- 0.81 0.027% * 0.5024% (0.38 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.22 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 4.10 +/- 0.08 97.023% * 98.1795% (0.92 4.39 45.64) = 99.993% kept HB2 LYS+ 38 - HN ASN 35 7.78 +/- 0.19 2.113% * 0.1346% (0.28 0.02 0.02) = 0.003% HB3 GLU- 29 - HN ASN 35 9.69 +/- 0.29 0.576% * 0.4800% (0.99 0.02 0.02) = 0.003% HG3 GLU- 29 - HN ASN 35 10.94 +/- 0.42 0.278% * 0.3516% (0.73 0.02 0.02) = 0.001% HB3 GLU- 79 - HN ASN 35 19.64 +/- 0.61 0.008% * 0.4200% (0.87 0.02 0.02) = 0.000% HB2 GLN 90 - HN ASN 35 24.95 +/- 0.60 0.002% * 0.4343% (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 = 44.2: O QB MET 11 - HN MET 11 2.79 +/- 0.40 99.896% * 95.9228% (0.69 3.00 44.19) = 100.000% kept QG GLU- 14 - HN MET 11 10.72 +/- 1.50 0.067% * 0.1436% (0.15 0.02 0.02) = 0.000% HG3 GLU- 36 - HN MET 11 18.26 +/- 4.67 0.009% * 0.8075% (0.87 0.02 0.02) = 0.000% QG GLU- 15 - HN MET 11 11.76 +/- 1.47 0.028% * 0.2321% (0.25 0.02 0.02) = 0.000% HB2 GLU- 79 - HN MET 11 30.40 +/- 2.01 0.000% * 0.6760% (0.73 0.02 0.02) = 0.000% HG3 GLU- 25 - HN MET 11 25.88 +/- 2.77 0.000% * 0.1842% (0.20 0.02 0.02) = 0.000% QG GLU- 114 - HN MET 11 34.28 +/- 1.80 0.000% * 0.7455% (0.80 0.02 0.02) = 0.000% HB2 ASP- 44 - HN MET 11 27.08 +/- 1.50 0.000% * 0.1630% (0.18 0.02 0.02) = 0.000% HG2 MET 92 - HN MET 11 41.11 +/- 1.69 0.000% * 0.8075% (0.87 0.02 0.02) = 0.000% HG2 PRO 52 - HN MET 11 39.11 +/- 1.45 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 = 44.2: HG2 MET 11 - HN MET 11 3.61 +/- 0.77 99.747% * 97.3781% (0.92 3.31 44.19) = 99.999% kept HB2 GLU- 14 - HN MET 11 11.00 +/- 1.59 0.232% * 0.6025% (0.95 0.02 0.02) = 0.001% HB2 PRO 68 - HN MET 11 18.73 +/- 3.17 0.011% * 0.3100% (0.49 0.02 0.02) = 0.000% QB GLN 32 - HN MET 11 18.88 +/- 3.15 0.009% * 0.1771% (0.28 0.02 0.02) = 0.000% HG2 PRO 58 - HN MET 11 33.51 +/- 0.93 0.000% * 0.6243% (0.98 0.02 0.02) = 0.000% HB VAL 24 - HN MET 11 29.35 +/- 2.56 0.001% * 0.1418% (0.22 0.02 0.02) = 0.000% HG3 PRO 52 - HN MET 11 40.48 +/- 1.53 0.000% * 0.6243% (0.98 0.02 0.02) = 0.000% HB2 PRO 93 - HN MET 11 35.28 +/- 1.58 0.000% * 0.1418% (0.22 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 1254 (1.91, 8.48, 122.27 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 3.31, residual support = 44.2: HG3 MET 11 - HN MET 11 2.91 +/- 0.51 99.891% * 98.0255% (0.92 3.31 44.19) = 99.999% kept HB3 GLU- 14 - HN MET 11 11.06 +/- 1.84 0.104% * 0.4900% (0.76 0.02 0.02) = 0.001% HB3 GLN 30 - HN MET 11 21.26 +/- 2.46 0.002% * 0.2187% (0.34 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN MET 11 23.48 +/- 4.87 0.002% * 0.1269% (0.20 0.02 0.02) = 0.000% HB2 LEU 40 - HN MET 11 23.73 +/- 3.61 0.001% * 0.0989% (0.15 0.02 0.02) = 0.000% HB3 PRO 58 - HN MET 11 31.67 +/- 0.89 0.000% * 0.4404% (0.69 0.02 0.02) = 0.000% HB3 MET 96 - HN MET 11 31.20 +/- 2.53 0.000% * 0.2875% (0.45 0.02 0.02) = 0.000% HB2 MET 92 - HN MET 11 40.17 +/- 1.69 0.000% * 0.3121% (0.49 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 1255 (1.55, 8.48, 122.27 ppm): 7 chemical-shift based assignments, quality = 0.953, support = 0.0196, residual support = 0.0196: HG2 LYS+ 33 - HN MET 11 17.05 +/- 2.92 84.637% * 22.9200% (1.00 0.02 0.02) = 90.916% kept HD3 LYS+ 74 - HN MET 11 27.44 +/- 1.39 6.066% * 12.0587% (0.53 0.02 0.02) = 3.428% kept QG LYS+ 81 - HN MET 11 31.43 +/- 1.89 2.757% * 19.1444% (0.84 0.02 0.02) = 2.473% kept HG LEU 104 - HN MET 11 29.71 +/- 3.73 3.076% * 8.6021% (0.38 0.02 0.02) = 1.240% kept HG2 LYS+ 106 - HN MET 11 35.24 +/- 3.37 1.133% * 17.5161% (0.76 0.02 0.02) = 0.930% HB3 LYS+ 121 - HN MET 11 32.85 +/- 3.07 1.724% * 8.6021% (0.38 0.02 0.02) = 0.695% HB3 LYS+ 111 - HN MET 11 39.75 +/- 1.87 0.608% * 11.1564% (0.49 0.02 0.02) = 0.318% Distance limit 4.19 A violated in 20 structures by 12.43 A, eliminated. Peak unassigned. Peak 1256 (2.08, 8.37, 125.10 ppm): 8 chemical-shift based assignments, quality = 0.72, support = 3.58, residual support = 12.4: HG2 MET 11 - HN ALA 12 3.95 +/- 0.24 95.892% * 97.8349% (0.72 3.58 12.44) = 99.976% kept HB2 GLU- 14 - HN ALA 12 7.57 +/- 1.37 4.058% * 0.5458% (0.72 0.02 0.02) = 0.024% HB2 PRO 68 - HN ALA 12 15.46 +/- 2.99 0.048% * 0.1521% (0.20 0.02 0.02) = 0.000% HG2 PRO 58 - HN ALA 12 29.94 +/- 0.99 0.001% * 0.5362% (0.71 0.02 0.02) = 0.000% HB2 PRO 93 - HN ALA 12 31.73 +/- 1.38 0.000% * 0.2249% (0.30 0.02 0.02) = 0.000% HG3 PRO 52 - HN ALA 12 36.98 +/- 1.47 0.000% * 0.5362% (0.71 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN ALA 12 34.46 +/- 0.92 0.000% * 0.0958% (0.13 0.02 0.02) = 0.000% HB VAL 108 - HN ALA 12 34.15 +/- 1.98 0.000% * 0.0740% (0.10 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 1257 (1.39, 8.37, 125.10 ppm): 13 chemical-shift based assignments, quality = 0.681, support = 2.31, residual support = 12.2: O QB ALA 12 - HN ALA 12 2.76 +/- 0.21 99.980% * 93.4236% (0.68 2.31 12.16) = 100.000% kept HG3 LYS+ 33 - HN ALA 12 14.72 +/- 3.41 0.015% * 0.8072% (0.68 0.02 0.02) = 0.000% HB3 LEU 73 - HN ALA 12 19.02 +/- 1.80 0.001% * 0.7127% (0.60 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN ALA 12 20.09 +/- 1.29 0.001% * 0.7652% (0.65 0.02 0.02) = 0.000% HB VAL 42 - HN ALA 12 21.21 +/- 2.04 0.001% * 0.7652% (0.65 0.02 0.02) = 0.000% QB LEU 98 - HN ALA 12 21.91 +/- 2.49 0.001% * 0.6196% (0.52 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ALA 12 20.82 +/- 1.39 0.001% * 0.3826% (0.32 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ALA 12 29.25 +/- 3.34 0.000% * 0.6832% (0.58 0.02 0.02) = 0.000% HB2 LEU 80 - HN ALA 12 27.22 +/- 1.84 0.000% * 0.2372% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ALA 12 31.27 +/- 2.53 0.000% * 0.5175% (0.44 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ALA 12 30.23 +/- 3.61 0.000% * 0.3508% (0.30 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ALA 12 36.69 +/- 1.30 0.000% * 0.6196% (0.52 0.02 0.02) = 0.000% HB3 PRO 93 - HN ALA 12 31.85 +/- 1.43 0.000% * 0.1155% (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 = 5.11: QB ALA 12 - HN SER 13 2.52 +/- 0.45 99.984% * 91.5358% (0.95 1.76 5.11) = 100.000% kept HG3 LYS+ 33 - HN SER 13 14.62 +/- 2.86 0.009% * 1.0389% (0.95 0.02 0.02) = 0.000% HB3 LEU 73 - HN SER 13 17.29 +/- 1.42 0.002% * 0.9173% (0.84 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN SER 13 17.47 +/- 1.27 0.002% * 0.9849% (0.90 0.02 0.02) = 0.000% HB VAL 42 - HN SER 13 19.69 +/- 1.52 0.001% * 0.9849% (0.90 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN SER 13 18.41 +/- 0.90 0.001% * 0.4924% (0.45 0.02 0.02) = 0.000% QB LEU 98 - HN SER 13 21.28 +/- 1.88 0.001% * 0.7975% (0.73 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN SER 13 29.17 +/- 2.58 0.000% * 0.8794% (0.80 0.02 0.02) = 0.000% HB2 LEU 80 - HN SER 13 25.50 +/- 1.26 0.000% * 0.3053% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN SER 13 30.01 +/- 1.74 0.000% * 0.6661% (0.61 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN SER 13 29.00 +/- 3.15 0.000% * 0.4515% (0.41 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN SER 13 34.41 +/- 1.19 0.000% * 0.7975% (0.73 0.02 0.02) = 0.000% HB3 PRO 93 - HN SER 13 29.54 +/- 1.01 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 3.59 +/- 0.34 99.882% * 95.5745% (0.45 2.47 6.65) = 99.999% kept HB3 SER 37 - HN GLU- 14 13.82 +/- 2.04 0.063% * 1.0000% (0.58 0.02 0.02) = 0.001% HB THR 39 - HN GLU- 14 13.79 +/- 1.83 0.053% * 0.8224% (0.48 0.02 0.02) = 0.000% HB THR 118 - HN GLU- 14 26.07 +/- 1.06 0.001% * 1.1946% (0.70 0.02 0.02) = 0.000% HA ILE 89 - HN GLU- 14 28.87 +/- 1.02 0.000% * 1.0000% (0.58 0.02 0.02) = 0.000% HB3 SER 82 - HN GLU- 14 27.00 +/- 1.38 0.001% * 0.4084% (0.24 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 = 0.519, support = 3.8, residual support = 42.9: QG GLU- 14 - HN GLU- 14 3.54 +/- 0.88 70.946% * 72.3568% (0.53 4.07 48.49) = 88.063% kept QG GLU- 15 - HN GLU- 14 4.66 +/- 0.97 27.596% * 25.2097% (0.42 1.79 1.56) = 11.935% kept QB MET 11 - HN GLU- 14 7.50 +/- 0.83 1.393% * 0.0921% (0.14 0.02 0.02) = 0.002% HB3 PHE 72 - HN GLU- 14 12.98 +/- 1.48 0.045% * 0.3887% (0.58 0.02 0.02) = 0.000% HB2 GLU- 29 - HN GLU- 14 15.77 +/- 1.73 0.013% * 0.3379% (0.51 0.02 0.02) = 0.000% HB2 ASP- 44 - HN GLU- 14 18.41 +/- 0.88 0.005% * 0.3379% (0.51 0.02 0.02) = 0.000% HG12 ILE 119 - HN GLU- 14 23.63 +/- 1.38 0.001% * 0.4613% (0.69 0.02 0.02) = 0.000% QG GLN 90 - HN GLU- 14 26.80 +/- 1.36 0.000% * 0.4174% (0.62 0.02 0.02) = 0.000% HB2 ASP- 105 - HN GLU- 14 26.65 +/- 1.21 0.001% * 0.1160% (0.17 0.02 0.02) = 0.000% HG3 MET 92 - HN GLU- 14 32.86 +/- 0.99 0.000% * 0.2823% (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 = 48.5: O HB2 GLU- 14 - HN GLU- 14 3.16 +/- 0.47 99.374% * 97.9869% (0.70 3.86 48.49) = 99.997% kept HG2 MET 11 - HN GLU- 14 8.60 +/- 1.09 0.520% * 0.5084% (0.70 0.02 0.02) = 0.003% HB2 PRO 68 - HN GLU- 14 12.01 +/- 2.72 0.104% * 0.1413% (0.19 0.02 0.02) = 0.000% HG2 PRO 58 - HN GLU- 14 24.83 +/- 0.60 0.001% * 0.4983% (0.68 0.02 0.02) = 0.000% HB2 PRO 93 - HN GLU- 14 26.58 +/- 0.78 0.000% * 0.2090% (0.29 0.02 0.02) = 0.000% HG3 PRO 52 - HN GLU- 14 31.80 +/- 1.07 0.000% * 0.4983% (0.68 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN GLU- 14 29.19 +/- 0.70 0.000% * 0.0890% (0.12 0.02 0.02) = 0.000% HB VAL 108 - HN GLU- 14 29.46 +/- 1.28 0.000% * 0.0688% (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 = 48.5: O HB3 GLU- 14 - HN GLU- 14 3.06 +/- 0.36 99.531% * 98.4623% (0.62 3.87 48.49) = 99.998% kept HG3 MET 11 - HN GLU- 14 8.62 +/- 1.20 0.464% * 0.4119% (0.51 0.02 0.02) = 0.002% HB2 LEU 40 - HN GLU- 14 17.55 +/- 1.69 0.005% * 0.4335% (0.53 0.02 0.02) = 0.000% HB3 MET 96 - HN GLU- 14 23.46 +/- 1.13 0.001% * 0.5660% (0.70 0.02 0.02) = 0.000% HB3 ARG+ 54 - HN GLU- 14 29.47 +/- 0.85 0.000% * 0.1263% (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 = 83.4: QG GLN 17 - HN GLN 17 2.71 +/- 0.59 99.797% * 98.8416% (1.00 5.63 83.38) = 99.999% kept HB VAL 70 - HN GLN 17 8.56 +/- 0.80 0.191% * 0.3447% (0.98 0.02 0.02) = 0.001% HB2 MET 96 - HN GLN 17 16.22 +/- 0.57 0.004% * 0.2275% (0.65 0.02 0.02) = 0.000% HB2 GLU- 25 - HN GLN 17 20.15 +/- 0.60 0.001% * 0.3486% (0.99 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLN 17 17.63 +/- 0.80 0.003% * 0.0978% (0.28 0.02 0.02) = 0.000% HG2 GLU- 100 - HN GLN 17 17.83 +/- 0.99 0.003% * 0.0783% (0.22 0.02 0.02) = 0.000% HB3 ASP- 76 - HN GLN 17 17.98 +/- 1.11 0.002% * 0.0616% (0.18 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.01 A, kept. Peak 1264 (2.01, 7.69, 115.83 ppm): 9 chemical-shift based assignments, quality = 0.923, support = 4.57, residual support = 64.4: O HB2 GLN 17 - HN GLN 17 3.86 +/- 0.05 54.253% * 70.3063% (0.92 5.30 83.38) = 76.939% kept QB GLU- 15 - HN GLN 17 4.07 +/- 0.22 40.446% * 28.2423% (0.92 2.13 0.88) = 23.041% kept HB3 PRO 68 - HN GLN 17 7.83 +/- 2.69 3.412% * 0.1628% (0.57 0.02 0.02) = 0.011% HB ILE 19 - HN GLN 17 7.20 +/- 0.32 1.355% * 0.2302% (0.80 0.02 0.02) = 0.006% HG2 PRO 68 - HN GLN 17 9.24 +/- 1.67 0.465% * 0.2088% (0.73 0.02 0.02) = 0.002% HG3 GLN 30 - HN GLN 17 12.08 +/- 0.77 0.063% * 0.0640% (0.22 0.02 0.02) = 0.000% HB3 GLU- 25 - HN GLN 17 20.33 +/- 0.63 0.003% * 0.2869% (1.00 0.02 0.02) = 0.000% QB GLU- 114 - HN GLN 17 20.86 +/- 0.89 0.002% * 0.2494% (0.87 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN GLN 17 24.93 +/- 0.49 0.001% * 0.2494% (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 = 5.3, residual support = 83.4: O HB3 GLN 17 - HN GLN 17 3.18 +/- 0.31 99.045% * 98.6169% (0.98 5.30 83.38) = 99.998% kept QB LYS+ 65 - HN GLN 17 7.84 +/- 0.62 0.594% * 0.2758% (0.73 0.02 0.02) = 0.002% HB2 LEU 71 - HN GLN 17 9.18 +/- 0.57 0.215% * 0.2902% (0.76 0.02 0.02) = 0.001% QB LYS+ 66 - HN GLN 17 9.89 +/- 0.40 0.129% * 0.0665% (0.18 0.02 0.02) = 0.000% HB VAL 43 - HN GLN 17 15.26 +/- 0.43 0.009% * 0.1056% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 99 - HN GLN 17 17.38 +/- 1.30 0.005% * 0.1425% (0.38 0.02 0.02) = 0.000% QB LYS+ 102 - HN GLN 17 19.64 +/- 0.90 0.002% * 0.2304% (0.61 0.02 0.02) = 0.000% HG2 PRO 93 - HN GLN 17 21.83 +/- 0.62 0.001% * 0.1425% (0.38 0.02 0.02) = 0.000% QD LYS+ 81 - HN GLN 17 23.35 +/- 0.58 0.001% * 0.1295% (0.34 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.02 A, kept. Peak 1266 (2.01, 8.66, 110.73 ppm): 12 chemical-shift based assignments, quality = 0.975, support = 2.63, residual support = 7.74: QB GLU- 15 - HN GLY 16 2.20 +/- 0.23 98.349% * 95.3502% (0.98 2.63 7.74) = 99.990% kept HB3 PRO 68 - HN GLY 16 6.53 +/- 2.61 1.278% * 0.5798% (0.78 0.02 0.02) = 0.008% HB2 GLN 17 - HN GLY 16 6.23 +/- 0.11 0.216% * 0.7241% (0.98 0.02 18.56) = 0.002% HG2 PRO 68 - HN GLY 16 7.96 +/- 1.73 0.113% * 0.3524% (0.47 0.02 0.02) = 0.000% HB ILE 19 - HN GLY 16 8.54 +/- 0.40 0.034% * 0.4099% (0.55 0.02 0.02) = 0.000% HG3 GLN 30 - HN GLY 16 12.73 +/- 0.80 0.003% * 0.2977% (0.40 0.02 0.02) = 0.000% HB2 GLN 30 - HN GLY 16 11.86 +/- 0.85 0.005% * 0.1268% (0.17 0.02 0.02) = 0.000% HB3 GLU- 25 - HN GLY 16 21.28 +/- 0.79 0.000% * 0.6849% (0.92 0.02 0.02) = 0.000% QB GLU- 114 - HN GLY 16 21.62 +/- 1.08 0.000% * 0.4684% (0.63 0.02 0.02) = 0.000% HB3 GLU- 100 - HN GLY 16 18.31 +/- 1.02 0.000% * 0.1612% (0.22 0.02 0.02) = 0.000% HB ILE 119 - HN GLY 16 17.95 +/- 0.88 0.000% * 0.1268% (0.17 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN GLY 16 26.01 +/- 0.65 0.000% * 0.7177% (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 = 51.3: QG GLN 17 - HN VAL 18 3.56 +/- 0.19 99.641% * 98.7514% (0.70 5.81 51.31) = 99.999% kept HB VAL 70 - HN VAL 18 9.57 +/- 0.73 0.317% * 0.3028% (0.62 0.02 0.02) = 0.001% HB2 MET 96 - HN VAL 18 14.06 +/- 0.40 0.028% * 0.1167% (0.24 0.02 0.02) = 0.000% HB2 GLU- 25 - HN VAL 18 19.37 +/- 0.45 0.004% * 0.3909% (0.81 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN VAL 18 19.75 +/- 0.51 0.004% * 0.3215% (0.66 0.02 0.02) = 0.000% HG3 GLU- 29 - HN VAL 18 18.36 +/- 0.62 0.006% * 0.1167% (0.24 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 = 77.7: O HB VAL 18 - HN VAL 18 2.74 +/- 0.26 99.126% * 97.8725% (0.70 4.99 77.65) = 99.998% kept HB2 LEU 67 - HN VAL 18 8.49 +/- 1.19 0.217% * 0.5109% (0.91 0.02 0.02) = 0.001% HB ILE 19 - HN VAL 18 6.55 +/- 0.19 0.618% * 0.1202% (0.21 0.02 21.90) = 0.001% HG2 PRO 68 - HN VAL 18 11.42 +/- 1.28 0.028% * 0.1502% (0.27 0.02 0.02) = 0.000% HG3 PRO 58 - HN VAL 18 14.27 +/- 0.33 0.006% * 0.4986% (0.89 0.02 0.02) = 0.000% HB2 LEU 115 - HN VAL 18 17.10 +/- 0.61 0.002% * 0.5109% (0.91 0.02 0.02) = 0.000% HB3 ARG+ 54 - HN VAL 18 18.46 +/- 0.82 0.001% * 0.2421% (0.43 0.02 0.02) = 0.000% QB GLU- 114 - HN VAL 18 18.44 +/- 0.73 0.001% * 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 = 51.3: HB3 GLN 17 - HN VAL 18 3.69 +/- 0.05 96.673% * 93.7826% (0.33 5.47 51.31) = 99.968% kept QB LYS+ 65 - HN VAL 18 6.78 +/- 0.40 2.657% * 0.9011% (0.87 0.02 0.02) = 0.026% QB LYS+ 66 - HN VAL 18 9.46 +/- 0.35 0.352% * 0.8392% (0.81 0.02 0.02) = 0.003% HB2 LEU 71 - HN VAL 18 10.27 +/- 0.34 0.214% * 0.8715% (0.84 0.02 0.02) = 0.002% HB VAL 41 - HN VAL 18 12.53 +/- 0.82 0.069% * 0.6500% (0.62 0.02 0.02) = 0.000% HG2 PRO 93 - HN VAL 18 17.94 +/- 0.71 0.008% * 0.9958% (0.96 0.02 0.02) = 0.000% QB LYS+ 102 - HN VAL 18 19.58 +/- 0.66 0.004% * 0.9696% (0.93 0.02 0.02) = 0.000% HG LEU 123 - HN VAL 18 16.48 +/- 0.96 0.013% * 0.2505% (0.24 0.02 0.02) = 0.000% HG12 ILE 103 - HN VAL 18 18.33 +/- 0.74 0.007% * 0.4891% (0.47 0.02 0.02) = 0.000% HB3 PRO 52 - HN VAL 18 20.93 +/- 0.54 0.003% * 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 = 5.23, residual support = 77.7: QG2 VAL 18 - HN VAL 18 1.93 +/- 0.22 99.638% * 98.2851% (0.91 5.23 77.65) = 99.999% kept QD1 ILE 19 - HN VAL 18 6.15 +/- 1.24 0.305% * 0.2091% (0.51 0.02 21.90) = 0.001% QD2 LEU 73 - HN VAL 18 7.19 +/- 0.62 0.043% * 0.0991% (0.24 0.02 0.02) = 0.000% QG2 THR 46 - HN VAL 18 10.21 +/- 0.49 0.006% * 0.3448% (0.84 0.02 0.02) = 0.000% QG1 VAL 43 - HN VAL 18 10.62 +/- 0.39 0.004% * 0.3966% (0.96 0.02 0.02) = 0.000% QG1 VAL 41 - HN VAL 18 11.60 +/- 0.49 0.003% * 0.3669% (0.89 0.02 0.02) = 0.000% HG LEU 31 - HN VAL 18 15.22 +/- 0.76 0.001% * 0.1492% (0.36 0.02 0.02) = 0.000% QD2 LEU 104 - HN VAL 18 16.57 +/- 0.69 0.000% * 0.1492% (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 = 8.16: QB ALA 64 - HN VAL 18 3.08 +/- 0.38 99.980% * 99.8615% (0.84 2.25 8.16) = 100.000% kept QD1 LEU 115 - HN VAL 18 13.15 +/- 0.82 0.020% * 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 = 0.43, support = 3.61, residual support = 18.8: HN PHE 59 - HN PHE 60 2.87 +/- 0.06 84.632% * 60.8267% (0.44 3.66 19.04) = 95.437% kept QE PHE 59 - HN THR 118 4.15 +/- 0.52 11.249% * 16.0912% (0.16 2.67 10.81) = 3.356% kept QE PHE 59 - HN PHE 60 5.04 +/- 0.42 3.331% * 19.5100% (0.28 1.83 19.04) = 1.205% kept HN HIS 122 - HN THR 118 6.62 +/- 0.15 0.580% * 0.1589% (0.21 0.02 2.70) = 0.002% HN PHE 59 - HN THR 118 9.92 +/- 0.30 0.052% * 0.1877% (0.25 0.02 10.81) = 0.000% HN LYS+ 66 - HN PHE 60 8.73 +/- 0.21 0.109% * 0.0615% (0.08 0.02 0.02) = 0.000% HN HIS 122 - HN PHE 60 11.72 +/- 0.32 0.019% * 0.2812% (0.37 0.02 0.02) = 0.000% HN LYS+ 66 - HN GLU- 15 12.86 +/- 0.50 0.011% * 0.1318% (0.18 0.02 0.02) = 0.000% QE PHE 59 - HN GLU- 15 17.67 +/- 0.85 0.002% * 0.4564% (0.61 0.02 0.02) = 0.000% HN PHE 59 - HN GLU- 15 19.89 +/- 0.46 0.001% * 0.7118% (0.95 0.02 0.02) = 0.000% HH2 TRP 87 - HN PHE 60 17.72 +/- 0.57 0.002% * 0.2550% (0.34 0.02 0.02) = 0.000% HN HIS 122 - HN GLU- 15 20.50 +/- 0.81 0.001% * 0.6025% (0.80 0.02 0.02) = 0.000% HN LYS+ 66 - HN THR 118 12.91 +/- 0.45 0.011% * 0.0348% (0.05 0.02 0.02) = 0.000% HH2 TRP 87 - HN GLU- 15 22.42 +/- 1.04 0.000% * 0.5464% (0.73 0.02 0.02) = 0.000% HH2 TRP 87 - HN THR 118 18.41 +/- 0.75 0.001% * 0.1441% (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 = 4.74, residual support = 41.1: HN ALA 61 - HN PHE 60 2.84 +/- 0.10 99.957% * 94.4950% (0.47 4.74 41.09) = 100.000% kept HN ALA 61 - HN GLU- 15 15.70 +/- 0.48 0.004% * 0.8538% (1.00 0.02 0.02) = 0.000% HN ALA 61 - HN THR 118 12.75 +/- 0.44 0.013% * 0.2252% (0.26 0.02 0.02) = 0.000% HN ALA 91 - HN PHE 60 15.37 +/- 0.44 0.004% * 0.3949% (0.46 0.02 0.02) = 0.000% HN TRP 27 - HN GLU- 15 17.77 +/- 0.93 0.002% * 0.6525% (0.76 0.02 0.02) = 0.000% HN THR 39 - HN GLU- 15 15.13 +/- 1.22 0.005% * 0.1690% (0.20 0.02 0.02) = 0.000% HE3 TRP 87 - HN PHE 60 16.65 +/- 0.32 0.003% * 0.3456% (0.40 0.02 0.02) = 0.000% HE3 TRP 87 - HN THR 118 16.48 +/- 0.48 0.003% * 0.1953% (0.23 0.02 0.02) = 0.000% HN ALA 91 - HN THR 118 18.63 +/- 0.72 0.001% * 0.2232% (0.26 0.02 0.02) = 0.000% HD1 TRP 87 - HN PHE 60 15.32 +/- 0.39 0.004% * 0.0698% (0.08 0.02 0.02) = 0.000% HN TRP 27 - HN PHE 60 19.80 +/- 0.45 0.001% * 0.3045% (0.36 0.02 0.02) = 0.000% HE3 TRP 87 - HN GLU- 15 24.85 +/- 0.84 0.000% * 0.7406% (0.87 0.02 0.02) = 0.000% HN ALA 91 - HN GLU- 15 28.24 +/- 0.70 0.000% * 0.8462% (0.99 0.02 0.02) = 0.000% HD1 TRP 87 - HN THR 118 18.14 +/- 0.46 0.002% * 0.0394% (0.05 0.02 0.02) = 0.000% HN THR 39 - HN PHE 60 20.33 +/- 0.31 0.001% * 0.0789% (0.09 0.02 0.02) = 0.000% HD1 TRP 87 - HN GLU- 15 23.42 +/- 0.83 0.000% * 0.1495% (0.18 0.02 0.02) = 0.000% HN TRP 27 - HN THR 118 25.62 +/- 0.39 0.000% * 0.1721% (0.20 0.02 0.02) = 0.000% HN THR 39 - HN THR 118 21.13 +/- 0.35 0.001% * 0.0446% (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 = 4.94, residual support = 71.2: O HB3 PHE 60 - HN PHE 60 2.95 +/- 0.13 99.691% * 95.7729% (0.47 4.94 71.23) = 99.999% kept QE LYS+ 106 - HN THR 118 10.19 +/- 0.95 0.084% * 0.2074% (0.25 0.02 2.73) = 0.000% HB2 PHE 97 - HN THR 118 8.80 +/- 0.37 0.149% * 0.1153% (0.14 0.02 0.02) = 0.000% HB3 PHE 60 - HN THR 118 11.83 +/- 0.52 0.026% * 0.2192% (0.26 0.02 0.02) = 0.000% HB2 PHE 97 - HN PHE 60 11.88 +/- 0.40 0.025% * 0.2041% (0.25 0.02 0.02) = 0.000% QE LYS+ 106 - HN PHE 60 13.41 +/- 0.51 0.012% * 0.3670% (0.44 0.02 0.02) = 0.000% HB3 PHE 60 - HN GLU- 15 16.89 +/- 0.68 0.003% * 0.8313% (1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HN GLU- 15 18.02 +/- 0.94 0.002% * 0.4046% (0.49 0.02 0.02) = 0.000% HB3 TRP 27 - HN PHE 60 17.68 +/- 0.59 0.002% * 0.1888% (0.23 0.02 0.02) = 0.000% HB2 PHE 97 - HN GLU- 15 21.07 +/- 0.86 0.001% * 0.4374% (0.53 0.02 0.02) = 0.000% HB2 ASN 35 - HN GLU- 15 19.01 +/- 1.18 0.002% * 0.2073% (0.25 0.02 0.02) = 0.000% QE LYS+ 106 - HN GLU- 15 24.11 +/- 0.75 0.000% * 0.7864% (0.95 0.02 0.02) = 0.000% HB2 ASN 35 - HN PHE 60 23.02 +/- 1.03 0.000% * 0.0967% (0.12 0.02 0.02) = 0.000% HB3 TRP 27 - HN THR 118 23.31 +/- 0.47 0.000% * 0.1067% (0.13 0.02 0.02) = 0.000% HB2 ASN 35 - HN THR 118 24.25 +/- 0.79 0.000% * 0.0547% (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 = 3.99, residual support = 19.0: HB3 PHE 59 - HN PHE 60 3.76 +/- 0.21 98.324% * 96.9590% (0.39 3.99 19.04) = 99.995% kept HB3 PHE 59 - HN THR 118 7.60 +/- 0.41 1.654% * 0.2744% (0.22 0.02 10.81) = 0.005% HB3 TRP 49 - HN PHE 60 16.19 +/- 0.43 0.016% * 0.4655% (0.37 0.02 0.02) = 0.000% HB3 PHE 59 - HN GLU- 15 20.86 +/- 0.51 0.004% * 1.0405% (0.84 0.02 0.02) = 0.000% HB3 TRP 49 - HN THR 118 22.96 +/- 0.43 0.002% * 0.2631% (0.21 0.02 0.02) = 0.000% HB3 TRP 49 - HN GLU- 15 29.66 +/- 0.80 0.000% * 0.9975% (0.80 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.22 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 = 3.12, residual support = 6.61: T HN SER 117 - HN THR 118 2.70 +/- 0.13 99.977% * 97.7507% (0.17 10.00 3.12 6.61) = 100.000% kept T HN SER 117 - HN PHE 60 11.46 +/- 0.43 0.019% * 1.7701% (0.30 10.00 0.02 0.02) = 0.000% HN GLY 16 - HN PHE 60 15.14 +/- 0.43 0.003% * 0.1969% (0.34 1.00 0.02 0.02) = 0.000% HN GLY 16 - HN THR 118 20.81 +/- 0.82 0.001% * 0.1088% (0.19 1.00 0.02 0.02) = 0.000% HN SER 82 - HN PHE 60 20.94 +/- 0.51 0.000% * 0.1117% (0.19 1.00 0.02 0.02) = 0.000% HN SER 82 - HN THR 118 25.90 +/- 0.44 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 = 4.39, residual support = 35.3: QG2 THR 118 - HN THR 118 3.60 +/- 0.05 98.249% * 99.1822% (0.13 4.39 35.31) = 99.985% kept QG2 THR 118 - HN PHE 60 7.11 +/- 0.35 1.751% * 0.8178% (0.23 0.02 0.02) = 0.015% 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 = 4.33, residual support = 51.1: O HA PHE 60 - HN PHE 60 2.78 +/- 0.03 13.294% * 78.5722% (0.22 4.94 71.23) = 48.931% kept O HB THR 118 - HN THR 118 2.13 +/- 0.09 65.944% * 14.4637% (0.05 3.83 35.31) = 44.680% kept QB SER 117 - HN THR 118 2.64 +/- 0.30 20.741% * 6.5755% (0.03 3.14 6.61) = 6.389% kept HB THR 118 - HN PHE 60 8.91 +/- 0.51 0.014% * 0.1368% (0.09 0.02 0.02) = 0.000% HA PHE 60 - HN THR 118 10.45 +/- 0.56 0.005% * 0.1758% (0.12 0.02 0.02) = 0.000% QB SER 117 - HN PHE 60 11.84 +/- 0.48 0.002% * 0.0759% (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 = 3.76, residual support = 34.9: O HA THR 118 - HN THR 118 2.80 +/- 0.02 90.768% * 34.3238% (0.14 3.73 35.31) = 94.990% kept HA ILE 119 - HN THR 118 5.25 +/- 0.07 2.091% * 56.7886% (0.17 5.26 38.86) = 3.621% kept HD3 PRO 58 - HN PHE 60 4.32 +/- 0.18 6.933% * 6.5622% (0.06 1.72 0.02) = 1.387% kept HA ILE 119 - HN PHE 60 8.44 +/- 0.33 0.123% * 0.3908% (0.30 0.02 0.02) = 0.001% HA THR 118 - HN PHE 60 11.27 +/- 0.38 0.022% * 0.3330% (0.26 0.02 0.02) = 0.000% HA2 GLY 109 - HN PHE 60 12.80 +/- 0.38 0.010% * 0.1953% (0.15 0.02 0.02) = 0.000% HA2 GLY 109 - HN THR 118 11.69 +/- 0.41 0.017% * 0.1079% (0.08 0.02 0.02) = 0.000% HA VAL 75 - HN PHE 60 13.08 +/- 0.57 0.009% * 0.1635% (0.13 0.02 0.02) = 0.000% HD3 PRO 58 - HN THR 118 11.39 +/- 0.31 0.020% * 0.0421% (0.03 0.02 0.02) = 0.000% HA ALA 84 - HN PHE 60 15.86 +/- 0.43 0.003% * 0.2819% (0.22 0.02 0.02) = 0.000% HB2 TRP 49 - HN PHE 60 16.69 +/- 0.34 0.002% * 0.3639% (0.28 0.02 0.02) = 0.000% HA ALA 84 - HN THR 118 19.62 +/- 0.37 0.001% * 0.1557% (0.12 0.02 0.02) = 0.000% HA VAL 75 - HN THR 118 20.36 +/- 0.36 0.001% * 0.0903% (0.07 0.02 0.02) = 0.000% HB2 TRP 49 - HN THR 118 23.53 +/- 0.34 0.000% * 0.2010% (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 = 0.973, support = 3.94, residual support = 18.7: O HA PHE 59 - HN PHE 60 3.63 +/- 0.02 75.892% * 91.4758% (0.99 3.99 19.04) = 98.134% kept HA ILE 56 - HN PHE 60 4.64 +/- 0.72 21.190% * 6.1968% (0.15 1.75 2.16) = 1.856% kept HA ASP- 113 - HN THR 118 6.62 +/- 0.25 2.127% * 0.2249% (0.48 0.02 0.02) = 0.007% HA PHE 59 - HN THR 118 8.40 +/- 0.41 0.524% * 0.3700% (0.80 0.02 10.81) = 0.003% HA ASP- 113 - HN PHE 60 12.93 +/- 0.42 0.038% * 0.2791% (0.60 0.02 0.02) = 0.000% HA ILE 56 - HN THR 118 10.00 +/- 0.58 0.178% * 0.0572% (0.12 0.02 0.02) = 0.000% HA TRP 87 - HN PHE 60 17.55 +/- 0.32 0.006% * 0.2791% (0.60 0.02 0.02) = 0.000% HA LYS+ 99 - HN THR 118 15.45 +/- 0.23 0.013% * 0.1031% (0.22 0.02 0.02) = 0.000% HA TRP 87 - HN THR 118 17.81 +/- 0.43 0.005% * 0.2249% (0.48 0.02 0.02) = 0.000% HA LYS+ 99 - HN PHE 60 17.00 +/- 0.25 0.007% * 0.1279% (0.28 0.02 0.02) = 0.000% HA PHE 59 - HN GLU- 15 18.89 +/- 0.50 0.004% * 0.1826% (0.39 0.02 0.02) = 0.000% HA LYS+ 99 - HN GLU- 15 18.47 +/- 1.02 0.005% * 0.0509% (0.11 0.02 0.02) = 0.000% HA ASN 35 - HN GLU- 15 18.27 +/- 1.15 0.005% * 0.0320% (0.07 0.02 0.02) = 0.000% HA ASN 35 - HN PHE 60 21.94 +/- 0.38 0.002% * 0.0806% (0.17 0.02 0.02) = 0.000% HA ASN 35 - HN THR 118 22.56 +/- 0.46 0.001% * 0.0649% (0.14 0.02 0.02) = 0.000% HA TRP 87 - HN GLU- 15 26.86 +/- 0.80 0.000% * 0.1110% (0.24 0.02 0.02) = 0.000% HA ILE 56 - HN GLU- 15 22.45 +/- 0.52 0.001% * 0.0282% (0.06 0.02 0.02) = 0.000% HA ASP- 113 - HN GLU- 15 29.30 +/- 0.81 0.000% * 0.1110% (0.24 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 2 structures by 0.49 A, kept. Peak 1283 (3.91, 8.18, 120.93 ppm): 15 chemical-shift based assignments, quality = 0.807, support = 4.49, residual support = 55.1: O HA PHE 60 - HN PHE 60 2.78 +/- 0.03 41.647% * 79.9793% (0.96 4.94 71.23) = 75.080% kept QB SER 117 - HN THR 118 2.64 +/- 0.30 58.108% * 19.0257% (0.36 3.14 6.61) = 24.920% kept HA LYS+ 121 - HN THR 118 6.79 +/- 0.27 0.200% * 0.0474% (0.14 0.02 7.85) = 0.000% HA PHE 60 - HN THR 118 10.45 +/- 0.56 0.016% * 0.2612% (0.77 0.02 0.02) = 0.000% QB SER 117 - HN PHE 60 11.84 +/- 0.48 0.007% * 0.1505% (0.44 0.02 0.02) = 0.000% HB THR 94 - HN PHE 60 10.79 +/- 0.23 0.012% * 0.0454% (0.13 0.02 0.02) = 0.000% HA2 GLY 51 - HN PHE 60 13.40 +/- 0.56 0.003% * 0.0748% (0.22 0.02 0.02) = 0.000% HA PHE 60 - HN GLU- 15 16.23 +/- 0.58 0.001% * 0.1289% (0.38 0.02 0.02) = 0.000% HA LYS+ 121 - HN PHE 60 14.60 +/- 0.27 0.002% * 0.0588% (0.17 0.02 0.02) = 0.000% HB THR 94 - HN THR 118 13.96 +/- 0.25 0.003% * 0.0366% (0.11 0.02 0.02) = 0.000% HA2 GLY 51 - HN THR 118 20.06 +/- 0.41 0.000% * 0.0602% (0.18 0.02 0.02) = 0.000% QB SER 117 - HN GLU- 15 24.49 +/- 0.70 0.000% * 0.0599% (0.18 0.02 0.02) = 0.000% HA LYS+ 121 - HN GLU- 15 23.77 +/- 0.82 0.000% * 0.0234% (0.07 0.02 0.02) = 0.000% HB THR 94 - HN GLU- 15 23.75 +/- 0.80 0.000% * 0.0181% (0.05 0.02 0.02) = 0.000% HA2 GLY 51 - HN GLU- 15 28.21 +/- 0.84 0.000% * 0.0297% (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 = 0.426, support = 2.95, residual support = 13.7: QG GLU- 15 - HN GLU- 15 3.39 +/- 0.60 51.168% * 13.5751% (0.32 2.31 10.06) = 40.164% kept QG GLU- 14 - HN GLU- 15 3.65 +/- 0.67 38.184% * 16.5359% (0.36 2.44 1.56) = 36.509% kept HG12 ILE 119 - HN THR 118 4.88 +/- 0.44 6.213% * 64.8028% (0.72 4.85 38.86) = 23.279% kept HB2 ASP- 44 - HN PHE 60 6.27 +/- 0.44 1.285% * 0.3313% (0.89 0.02 3.12) = 0.025% HG12 ILE 119 - HN PHE 60 6.70 +/- 0.56 0.804% * 0.3313% (0.89 0.02 0.02) = 0.015% HB2 ASP- 105 - HN THR 118 5.92 +/- 0.33 1.982% * 0.0403% (0.11 0.02 4.98) = 0.005% HB3 PHE 72 - HN PHE 60 9.53 +/- 0.77 0.099% * 0.3565% (0.96 0.02 3.65) = 0.002% HB3 PHE 72 - HN GLU- 15 10.27 +/- 1.23 0.088% * 0.1418% (0.38 0.02 0.02) = 0.001% QB MET 11 - HN GLU- 15 9.92 +/- 0.99 0.098% * 0.0501% (0.13 0.02 0.02) = 0.000% HB2 ASP- 44 - HN THR 118 13.72 +/- 0.45 0.011% * 0.2670% (0.72 0.02 0.02) = 0.000% QG GLN 90 - HN PHE 60 15.42 +/- 0.36 0.005% * 0.3661% (0.98 0.02 0.02) = 0.000% QG GLU- 15 - HN PHE 60 15.66 +/- 0.70 0.005% * 0.2958% (0.79 0.02 0.02) = 0.000% HB3 PHE 72 - HN THR 118 15.70 +/- 0.73 0.005% * 0.2873% (0.77 0.02 0.02) = 0.000% HG3 MET 92 - HN PHE 60 14.45 +/- 0.39 0.008% * 0.1519% (0.41 0.02 0.02) = 0.000% HB2 ASP- 105 - HN PHE 60 12.36 +/- 0.48 0.022% * 0.0500% (0.13 0.02 0.02) = 0.000% QG GLU- 14 - HN PHE 60 17.64 +/- 0.84 0.002% * 0.3410% (0.91 0.02 0.02) = 0.000% HB2 ASP- 44 - HN GLU- 15 15.68 +/- 0.78 0.005% * 0.1318% (0.35 0.02 0.02) = 0.000% QG GLN 90 - HN THR 118 19.15 +/- 1.09 0.002% * 0.2951% (0.79 0.02 0.02) = 0.000% HB2 GLU- 29 - HN GLU- 15 15.76 +/- 1.00 0.005% * 0.0773% (0.21 0.02 0.02) = 0.000% HG3 MET 92 - HN THR 118 17.07 +/- 0.60 0.003% * 0.1224% (0.33 0.02 0.02) = 0.000% QG GLU- 15 - HN THR 118 20.40 +/- 1.22 0.001% * 0.2384% (0.64 0.02 0.02) = 0.000% HG12 ILE 119 - HN GLU- 15 20.67 +/- 1.13 0.001% * 0.1318% (0.35 0.02 0.02) = 0.000% HB2 GLU- 29 - HN PHE 60 22.22 +/- 0.56 0.001% * 0.1944% (0.52 0.02 0.02) = 0.000% QG GLU- 14 - HN THR 118 24.16 +/- 0.70 0.000% * 0.2748% (0.74 0.02 0.02) = 0.000% QG GLN 90 - HN GLU- 15 24.89 +/- 1.17 0.000% * 0.1456% (0.39 0.02 0.02) = 0.000% QB MET 11 - HN PHE 60 25.12 +/- 1.26 0.000% * 0.1260% (0.34 0.02 0.02) = 0.000% HB2 GLU- 29 - HN THR 118 27.74 +/- 0.51 0.000% * 0.1566% (0.42 0.02 0.02) = 0.000% QB MET 11 - HN THR 118 29.85 +/- 2.31 0.000% * 0.1015% (0.27 0.02 0.02) = 0.000% HB2 ASP- 105 - HN GLU- 15 24.15 +/- 0.90 0.000% * 0.0199% (0.05 0.02 0.02) = 0.000% HG3 MET 92 - HN GLU- 15 30.17 +/- 0.93 0.000% * 0.0604% (0.16 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 1287 (1.99, 8.18, 120.93 ppm): 30 chemical-shift based assignments, quality = 0.221, support = 1.68, residual support = 7.0: O QB GLU- 15 - HN GLU- 15 3.10 +/- 0.22 84.340% * 8.0859% (0.06 2.11 10.06) = 68.835% kept QB GLU- 114 - HN THR 118 4.48 +/- 0.41 10.065% * 22.9237% (0.48 0.75 0.31) = 23.290% kept HG3 PRO 58 - HN PHE 60 6.45 +/- 0.30 1.210% * 50.7065% (0.89 0.90 0.02) = 6.194% kept HB2 LEU 115 - HN THR 118 5.71 +/- 0.20 2.318% * 6.7900% (0.69 0.16 0.02) = 1.589% kept HB2 LEU 115 - HN PHE 60 7.46 +/- 0.46 0.519% * 1.0848% (0.86 0.02 0.02) = 0.057% HB VAL 18 - HN PHE 60 8.58 +/- 0.34 0.210% * 0.3118% (0.25 0.02 3.17) = 0.007% HB2 GLN 17 - HN GLU- 15 6.91 +/- 0.43 0.795% * 0.0767% (0.06 0.02 0.88) = 0.006% HB ILE 19 - HN GLU- 15 9.08 +/- 0.89 0.172% * 0.3416% (0.27 0.02 0.02) = 0.006% QB GLU- 114 - HN PHE 60 10.52 +/- 0.76 0.062% * 0.7585% (0.60 0.02 0.02) = 0.005% HB2 LEU 67 - HN PHE 60 10.85 +/- 0.87 0.055% * 0.6087% (0.48 0.02 0.02) = 0.003% HG2 PRO 68 - HN GLU- 15 11.65 +/- 2.08 0.052% * 0.3801% (0.30 0.02 0.02) = 0.002% HG3 PRO 58 - HN THR 118 12.66 +/- 0.56 0.021% * 0.9039% (0.72 0.02 0.02) = 0.002% HB ILE 19 - HN PHE 60 13.80 +/- 0.23 0.011% * 0.8590% (0.68 0.02 0.02) = 0.001% HB VAL 18 - HN GLU- 15 10.34 +/- 0.59 0.069% * 0.1240% (0.10 0.02 0.02) = 0.001% HB2 LEU 67 - HN GLU- 15 11.93 +/- 1.05 0.033% * 0.2421% (0.19 0.02 0.02) = 0.001% HB2 LEU 67 - HN THR 118 13.50 +/- 0.87 0.014% * 0.4906% (0.39 0.02 0.02) = 0.001% HG2 PRO 68 - HN PHE 60 15.32 +/- 0.79 0.006% * 0.9557% (0.76 0.02 0.02) = 0.001% HB2 GLN 17 - HN PHE 60 11.90 +/- 0.43 0.029% * 0.1930% (0.15 0.02 0.02) = 0.001% HG2 PRO 68 - HN THR 118 17.38 +/- 1.55 0.004% * 0.7702% (0.61 0.02 0.02) = 0.000% HB VAL 18 - HN THR 118 16.60 +/- 1.00 0.004% * 0.2513% (0.20 0.02 0.02) = 0.000% QB GLU- 15 - HN PHE 60 15.83 +/- 0.53 0.005% * 0.1930% (0.15 0.02 0.02) = 0.000% HB ILE 19 - HN THR 118 20.73 +/- 0.50 0.001% * 0.6923% (0.55 0.02 0.02) = 0.000% HG3 PRO 58 - HN GLU- 15 21.82 +/- 0.49 0.001% * 0.4460% (0.35 0.02 0.02) = 0.000% HB2 GLN 17 - HN THR 118 20.27 +/- 0.55 0.001% * 0.1555% (0.12 0.02 0.02) = 0.000% HB3 GLU- 25 - HN GLU- 15 20.36 +/- 1.30 0.001% * 0.1383% (0.11 0.02 0.02) = 0.000% QB GLU- 15 - HN THR 118 20.70 +/- 0.88 0.001% * 0.1555% (0.12 0.02 0.02) = 0.000% HB2 LEU 115 - HN GLU- 15 24.65 +/- 0.80 0.000% * 0.4314% (0.34 0.02 0.02) = 0.000% HB3 GLU- 25 - HN PHE 60 24.63 +/- 0.46 0.000% * 0.3477% (0.28 0.02 0.02) = 0.000% QB GLU- 114 - HN GLU- 15 24.81 +/- 1.01 0.000% * 0.3017% (0.24 0.02 0.02) = 0.000% HB3 GLU- 25 - HN THR 118 30.61 +/- 0.42 0.000% * 0.2802% (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 = 0.0921, support = 2.16, residual support = 2.16: QG1 ILE 56 - HN PHE 60 4.54 +/- 0.22 89.554% * 44.9781% (0.09 2.17 2.16) = 99.755% kept HG3 PRO 93 - HN PHE 60 9.01 +/- 0.53 1.585% * 1.6019% (0.36 0.02 0.02) = 0.063% HB2 LEU 123 - HN THR 118 8.96 +/- 0.51 1.639% * 0.9485% (0.21 0.02 0.02) = 0.038% HD2 LYS+ 111 - HN THR 118 9.75 +/- 0.84 1.071% * 1.1611% (0.26 0.02 0.02) = 0.031% QG1 ILE 56 - HN THR 118 7.84 +/- 0.41 3.756% * 0.2344% (0.05 0.02 0.02) = 0.022% QD LYS+ 106 - HN THR 118 10.21 +/- 1.01 0.849% * 0.9894% (0.22 0.02 2.73) = 0.021% HB2 LEU 73 - HN GLU- 15 13.91 +/- 0.86 0.121% * 4.3344% (0.97 0.02 0.02) = 0.013% HB3 MET 92 - HN PHE 60 12.48 +/- 0.25 0.213% * 2.0961% (0.47 0.02 0.02) = 0.011% HB2 LEU 73 - HN PHE 60 12.53 +/- 0.43 0.214% * 2.0229% (0.45 0.02 0.02) = 0.011% QD LYS+ 106 - HN PHE 60 13.37 +/- 0.51 0.148% * 1.7508% (0.39 0.02 0.02) = 0.006% HD2 LYS+ 111 - HN PHE 60 14.04 +/- 0.56 0.106% * 2.0546% (0.46 0.02 0.02) = 0.005% QD LYS+ 99 - HN THR 118 12.50 +/- 0.38 0.214% * 0.9485% (0.21 0.02 0.02) = 0.005% HB2 LEU 123 - HN PHE 60 13.98 +/- 0.71 0.113% * 1.6784% (0.37 0.02 0.02) = 0.005% HG3 PRO 93 - HN THR 118 13.54 +/- 0.31 0.131% * 0.9052% (0.20 0.02 0.02) = 0.003% QD LYS+ 99 - HN PHE 60 15.82 +/- 0.72 0.053% * 1.6784% (0.37 0.02 0.02) = 0.002% HB3 MET 92 - HN THR 118 14.96 +/- 0.72 0.074% * 1.1845% (0.26 0.02 0.02) = 0.002% QD LYS+ 99 - HN GLU- 15 18.23 +/- 1.20 0.024% * 3.5964% (0.80 0.02 0.02) = 0.002% HB2 LEU 123 - HN GLU- 15 21.80 +/- 1.17 0.008% * 3.5964% (0.80 0.02 0.02) = 0.001% HB2 LEU 73 - HN THR 118 18.30 +/- 0.50 0.022% * 1.1431% (0.25 0.02 0.02) = 0.001% QD LYS+ 102 - HN THR 118 16.99 +/- 1.18 0.036% * 0.6706% (0.15 0.02 0.02) = 0.001% QD LYS+ 106 - HN GLU- 15 23.28 +/- 1.01 0.005% * 3.7514% (0.84 0.02 0.02) = 0.000% QD LYS+ 38 - HN GLU- 15 18.94 +/- 1.14 0.019% * 0.9999% (0.22 0.02 0.02) = 0.000% QD LYS+ 102 - HN PHE 60 20.22 +/- 1.05 0.012% * 1.1867% (0.26 0.02 0.02) = 0.000% QD LYS+ 102 - HN GLU- 15 23.48 +/- 1.03 0.005% * 2.5428% (0.57 0.02 0.02) = 0.000% HG3 PRO 93 - HN GLU- 15 25.75 +/- 0.93 0.003% * 3.4324% (0.76 0.02 0.02) = 0.000% QG1 ILE 56 - HN GLU- 15 20.51 +/- 0.60 0.011% * 0.8888% (0.20 0.02 0.02) = 0.000% HB3 MET 92 - HN GLU- 15 28.23 +/- 0.87 0.002% * 4.4913% (1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN GLU- 15 31.50 +/- 0.87 0.001% * 4.4024% (0.98 0.02 0.02) = 0.000% QD LYS+ 38 - HN PHE 60 22.77 +/- 0.38 0.006% * 0.4667% (0.10 0.02 0.02) = 0.000% QD LYS+ 38 - HN THR 118 21.59 +/- 0.44 0.008% * 0.2637% (0.06 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 5 structures by 0.41 A, kept. Not enough quality. Peak unassigned. Peak 1289 (1.41, 8.20, 120.98 ppm): 33 chemical-shift based assignments, quality = 0.244, support = 2.64, residual support = 40.8: QB ALA 61 - HN PHE 60 4.35 +/- 0.09 63.064% * 72.5061% (0.25 2.65 41.09) = 99.387% kept HD3 LYS+ 121 - HN THR 118 5.51 +/- 1.07 22.134% * 0.5417% (0.24 0.02 7.85) = 0.261% HG12 ILE 19 - HN GLU- 15 7.11 +/- 1.03 5.088% * 1.8584% (0.84 0.02 0.02) = 0.206% QB ALA 12 - HN GLU- 15 7.04 +/- 0.60 4.101% * 0.8350% (0.38 0.02 0.02) = 0.074% QB ALA 110 - HN PHE 60 7.87 +/- 0.37 1.927% * 0.7936% (0.36 0.02 0.02) = 0.033% QG LYS+ 66 - HN PHE 60 8.55 +/- 0.89 1.376% * 0.2312% (0.10 0.02 0.02) = 0.007% HB3 LYS+ 74 - HN PHE 60 10.56 +/- 0.67 0.330% * 0.9313% (0.42 0.02 0.02) = 0.007% QB ALA 110 - HN THR 118 10.13 +/- 0.18 0.400% * 0.4484% (0.20 0.02 0.02) = 0.004% QB ALA 61 - HN GLU- 15 11.92 +/- 0.43 0.153% * 1.1706% (0.53 0.02 0.02) = 0.004% HB3 LYS+ 74 - HN GLU- 15 13.38 +/- 1.04 0.082% * 1.9954% (0.90 0.02 0.02) = 0.004% HB3 LEU 67 - HN GLU- 15 12.06 +/- 1.16 0.186% * 0.8350% (0.38 0.02 0.02) = 0.003% HD3 LYS+ 121 - HN PHE 60 13.30 +/- 1.21 0.098% * 0.9585% (0.43 0.02 0.02) = 0.002% HB3 LEU 67 - HN PHE 60 11.94 +/- 1.01 0.169% * 0.3897% (0.18 0.02 0.02) = 0.001% QG LYS+ 66 - HN THR 118 10.21 +/- 0.54 0.413% * 0.1306% (0.06 0.02 0.02) = 0.001% QB ALA 61 - HN THR 118 12.40 +/- 0.37 0.120% * 0.3087% (0.14 0.02 0.02) = 0.001% HG12 ILE 19 - HN PHE 60 15.03 +/- 0.69 0.040% * 0.8673% (0.39 0.02 0.02) = 0.001% QB LEU 98 - HN PHE 60 14.35 +/- 0.22 0.049% * 0.6717% (0.30 0.02 0.02) = 0.001% QG LYS+ 66 - HN GLU- 15 14.11 +/- 0.52 0.057% * 0.4953% (0.22 0.02 0.02) = 0.001% QB LEU 98 - HN GLU- 15 17.43 +/- 0.78 0.016% * 1.4393% (0.65 0.02 0.02) = 0.001% QB LEU 98 - HN THR 118 13.87 +/- 0.22 0.061% * 0.3796% (0.17 0.02 0.02) = 0.001% HB2 LEU 80 - HN PHE 60 17.70 +/- 1.28 0.016% * 1.0292% (0.46 0.02 0.02) = 0.000% HB3 LEU 67 - HN THR 118 13.97 +/- 0.99 0.062% * 0.2202% (0.10 0.02 0.02) = 0.000% HG LEU 80 - HN PHE 60 17.77 +/- 1.23 0.015% * 0.7540% (0.34 0.02 0.02) = 0.000% HB2 LEU 80 - HN GLU- 15 21.61 +/- 1.31 0.005% * 2.2052% (0.99 0.02 0.02) = 0.000% HG LEU 80 - HN GLU- 15 20.67 +/- 1.47 0.006% * 1.6156% (0.73 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN GLU- 15 23.78 +/- 2.56 0.003% * 2.0538% (0.92 0.02 0.02) = 0.000% QB ALA 110 - HN GLU- 15 22.58 +/- 0.51 0.003% * 1.7003% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN THR 118 19.17 +/- 0.61 0.009% * 0.5262% (0.24 0.02 0.02) = 0.000% HG12 ILE 19 - HN THR 118 22.35 +/- 0.91 0.004% * 0.4901% (0.22 0.02 0.02) = 0.000% QB ALA 12 - HN PHE 60 21.44 +/- 0.89 0.005% * 0.3897% (0.18 0.02 0.02) = 0.000% HB2 LEU 80 - HN THR 118 23.51 +/- 1.18 0.003% * 0.5816% (0.26 0.02 0.02) = 0.000% HG LEU 80 - HN THR 118 23.57 +/- 1.10 0.003% * 0.4261% (0.19 0.02 0.02) = 0.000% QB ALA 12 - HN THR 118 26.60 +/- 1.31 0.001% * 0.2202% (0.10 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.09 A, kept. Peak 1291 (1.28, 8.08, 121.56 ppm): 14 chemical-shift based assignments, quality = 0.895, support = 3.81, residual support = 26.0: O QB ALA 34 - HN ALA 34 2.01 +/- 0.07 99.484% * 96.3145% (0.89 3.81 25.96) = 99.998% kept QG2 THR 23 - HN LEU 80 5.30 +/- 0.31 0.329% * 0.5009% (0.89 0.02 7.33) = 0.002% QG2 THR 39 - HN ALA 34 6.42 +/- 0.56 0.117% * 0.1569% (0.28 0.02 7.79) = 0.000% QG2 THR 77 - HN LEU 80 7.29 +/- 0.66 0.052% * 0.1125% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ALA 34 8.90 +/- 0.35 0.014% * 0.2968% (0.52 0.02 0.02) = 0.000% QG2 THR 23 - HN ALA 34 13.75 +/- 0.48 0.001% * 0.5592% (0.99 0.02 0.02) = 0.000% QB ALA 34 - HN LEU 80 14.69 +/- 0.36 0.001% * 0.4532% (0.80 0.02 0.02) = 0.000% QG2 ILE 56 - HN LEU 80 14.58 +/- 1.21 0.001% * 0.3669% (0.65 0.02 0.02) = 0.000% QB ALA 91 - HN LEU 80 12.48 +/- 0.73 0.002% * 0.1405% (0.25 0.02 0.02) = 0.000% QG2 ILE 56 - HN ALA 34 18.26 +/- 0.91 0.000% * 0.4097% (0.72 0.02 0.02) = 0.000% QG2 THR 77 - HN ALA 34 17.12 +/- 0.33 0.000% * 0.1256% (0.22 0.02 0.02) = 0.000% QG2 THR 39 - HN LEU 80 18.97 +/- 0.57 0.000% * 0.1405% (0.25 0.02 0.02) = 0.000% QB ALA 91 - HN ALA 34 21.59 +/- 0.47 0.000% * 0.1569% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN LEU 80 25.49 +/- 0.64 0.000% * 0.2659% (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 = 0.563, support = 3.63, residual support = 26.1: O HA ALA 34 - HN ALA 34 2.77 +/- 0.01 97.113% * 46.2706% (0.56 3.61 25.96) = 97.749% kept HA LYS+ 81 - HN LEU 80 5.26 +/- 0.08 2.089% * 49.4545% (0.47 4.63 33.38) = 2.247% kept HA ASN 28 - HN ALA 34 7.52 +/- 0.12 0.244% * 0.3464% (0.76 0.02 0.02) = 0.002% HA GLU- 36 - HN ALA 34 6.89 +/- 0.04 0.412% * 0.1864% (0.41 0.02 0.02) = 0.002% HA1 GLY 101 - HN ALA 34 8.88 +/- 1.42 0.122% * 0.1701% (0.37 0.02 0.02) = 0.000% HA ASN 28 - HN LEU 80 11.95 +/- 0.34 0.015% * 0.3103% (0.68 0.02 1.07) = 0.000% HA ARG+ 54 - HN LEU 80 20.12 +/- 0.64 0.001% * 0.3980% (0.88 0.02 0.02) = 0.000% HA ALA 34 - HN LEU 80 19.67 +/- 0.46 0.001% * 0.2299% (0.51 0.02 0.02) = 0.000% HA ALA 124 - HN ALA 34 21.90 +/- 1.26 0.000% * 0.4185% (0.92 0.02 0.02) = 0.000% HA LYS+ 81 - HN ALA 34 19.95 +/- 0.50 0.001% * 0.2385% (0.52 0.02 0.02) = 0.000% HA LEU 115 - HN ALA 34 21.95 +/- 0.45 0.000% * 0.3292% (0.72 0.02 0.02) = 0.000% HA1 GLY 101 - HN LEU 80 20.06 +/- 1.87 0.001% * 0.1524% (0.34 0.02 0.02) = 0.000% HA LEU 115 - HN LEU 80 22.71 +/- 0.51 0.000% * 0.2948% (0.65 0.02 0.02) = 0.000% HA ARG+ 54 - HN ALA 34 26.84 +/- 0.60 0.000% * 0.4443% (0.98 0.02 0.02) = 0.000% HA GLU- 36 - HN LEU 80 23.34 +/- 0.33 0.000% * 0.1669% (0.37 0.02 0.02) = 0.000% HA GLU- 114 - HN ALA 34 25.14 +/- 0.38 0.000% * 0.1130% (0.25 0.02 0.02) = 0.000% HA ALA 124 - HN LEU 80 32.33 +/- 1.05 0.000% * 0.3748% (0.82 0.02 0.02) = 0.000% HA GLU- 114 - HN LEU 80 26.09 +/- 0.56 0.000% * 0.1012% (0.22 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 = 0.96, support = 6.77, residual support = 44.6: O HA LYS+ 33 - HN ALA 34 3.63 +/- 0.01 79.794% * 77.4478% (0.99 6.85 46.71) = 95.492% kept HA GLN 32 - HN ALA 34 4.81 +/- 0.07 14.745% * 19.7381% (0.34 5.07 0.41) = 4.497% kept HA GLU- 29 - HN ALA 34 7.40 +/- 0.21 1.129% * 0.2262% (0.99 0.02 0.02) = 0.004% HB2 SER 82 - HN LEU 80 7.49 +/- 0.62 1.215% * 0.1934% (0.85 0.02 0.36) = 0.004% HB2 SER 37 - HN ALA 34 6.62 +/- 0.48 2.496% * 0.0400% (0.17 0.02 0.48) = 0.002% HA VAL 70 - HN ALA 34 8.91 +/- 0.42 0.383% * 0.1828% (0.80 0.02 0.02) = 0.001% HA VAL 18 - HN ALA 34 11.47 +/- 0.39 0.082% * 0.2237% (0.98 0.02 0.02) = 0.000% HA SER 48 - HN LEU 80 12.21 +/- 0.50 0.057% * 0.1240% (0.54 0.02 0.02) = 0.000% HA GLU- 29 - HN LEU 80 14.41 +/- 0.21 0.021% * 0.2026% (0.89 0.02 0.02) = 0.000% HA ALA 88 - HN LEU 80 13.01 +/- 0.32 0.038% * 0.0767% (0.34 0.02 0.02) = 0.000% HA VAL 18 - HN LEU 80 16.09 +/- 0.51 0.011% * 0.2004% (0.88 0.02 0.02) = 0.000% HB2 SER 82 - HN ALA 34 17.96 +/- 1.16 0.006% * 0.2159% (0.94 0.02 0.02) = 0.000% HA LYS+ 33 - HN LEU 80 19.64 +/- 0.46 0.003% * 0.2026% (0.89 0.02 0.02) = 0.000% HA GLN 32 - HN LEU 80 17.71 +/- 0.31 0.006% * 0.0697% (0.30 0.02 0.02) = 0.000% HD2 PRO 52 - HN LEU 80 17.33 +/- 0.50 0.007% * 0.0405% (0.18 0.02 0.02) = 0.000% HA VAL 70 - HN LEU 80 21.87 +/- 0.51 0.002% * 0.1637% (0.72 0.02 0.02) = 0.000% HA GLN 116 - HN ALA 34 24.40 +/- 0.54 0.001% * 0.1828% (0.80 0.02 0.02) = 0.000% HA ALA 88 - HN ALA 34 21.58 +/- 0.39 0.002% * 0.0857% (0.37 0.02 0.02) = 0.000% HA SER 48 - HN ALA 34 25.50 +/- 0.30 0.001% * 0.1385% (0.61 0.02 0.02) = 0.000% HA GLN 116 - HN LEU 80 26.60 +/- 0.62 0.001% * 0.1637% (0.72 0.02 0.02) = 0.000% HB2 SER 37 - HN LEU 80 23.77 +/- 0.62 0.001% * 0.0358% (0.16 0.02 0.02) = 0.000% HD2 PRO 52 - HN ALA 34 27.21 +/- 0.41 0.000% * 0.0452% (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 = 0.762, support = 5.76, residual support = 46.7: HG3 LYS+ 33 - HN ALA 34 3.42 +/- 0.26 94.711% * 92.8727% (0.76 5.76 46.71) = 99.986% kept QB ALA 84 - HN LEU 80 5.99 +/- 0.32 3.785% * 0.2294% (0.54 0.02 0.02) = 0.010% HB3 LEU 73 - HN ALA 34 8.70 +/- 0.42 0.361% * 0.3787% (0.89 0.02 0.02) = 0.002% QB LEU 98 - HN ALA 34 8.11 +/- 0.41 0.581% * 0.0739% (0.17 0.02 0.02) = 0.000% HG LEU 98 - HN ALA 34 10.07 +/- 0.82 0.180% * 0.2055% (0.49 0.02 0.02) = 0.000% HB3 LEU 73 - HN LEU 80 10.86 +/- 0.41 0.104% * 0.3392% (0.80 0.02 0.02) = 0.000% HB VAL 42 - HN ALA 34 10.86 +/- 0.25 0.100% * 0.3527% (0.83 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ALA 34 13.89 +/- 1.23 0.027% * 0.3898% (0.92 0.02 0.02) = 0.000% QB ALA 12 - HN ALA 34 14.10 +/- 2.38 0.031% * 0.1585% (0.37 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ALA 34 17.32 +/- 0.68 0.006% * 0.4213% (1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HN LEU 80 13.62 +/- 0.69 0.027% * 0.0943% (0.22 0.02 0.02) = 0.000% QB ALA 84 - HN ALA 34 16.25 +/- 0.29 0.009% * 0.2561% (0.61 0.02 0.02) = 0.000% HB VAL 42 - HN LEU 80 17.37 +/- 0.59 0.006% * 0.3159% (0.75 0.02 0.02) = 0.000% HB3 PRO 93 - HN LEU 80 16.56 +/- 0.50 0.008% * 0.2446% (0.58 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LEU 80 18.28 +/- 1.23 0.005% * 0.2890% (0.68 0.02 0.02) = 0.000% HG LEU 98 - HN LEU 80 16.78 +/- 1.15 0.008% * 0.1841% (0.44 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN ALA 34 18.98 +/- 0.81 0.004% * 0.3527% (0.83 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LEU 80 19.73 +/- 0.84 0.003% * 0.3773% (0.89 0.02 0.02) = 0.000% HB3 ASP- 44 - HN ALA 34 15.94 +/- 0.26 0.010% * 0.1053% (0.25 0.02 0.02) = 0.000% HB2 LEU 63 - HN ALA 34 15.92 +/- 0.74 0.010% * 0.0739% (0.17 0.02 0.02) = 0.000% QB ALA 124 - HN ALA 34 18.54 +/- 1.21 0.004% * 0.1585% (0.37 0.02 0.02) = 0.000% QB LEU 98 - HN LEU 80 15.96 +/- 0.44 0.010% * 0.0662% (0.16 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LEU 80 22.06 +/- 0.90 0.001% * 0.3159% (0.75 0.02 0.02) = 0.000% HB3 PRO 93 - HN ALA 34 22.24 +/- 0.56 0.001% * 0.2731% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LEU 80 24.01 +/- 1.30 0.001% * 0.3491% (0.82 0.02 0.02) = 0.000% HB2 LEU 63 - HN LEU 80 19.27 +/- 0.66 0.003% * 0.0662% (0.16 0.02 0.02) = 0.000% QB ALA 12 - HN LEU 80 22.07 +/- 1.49 0.001% * 0.1419% (0.34 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LEU 80 26.71 +/- 0.42 0.000% * 0.3650% (0.86 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ALA 34 29.07 +/- 0.50 0.000% * 0.4075% (0.96 0.02 0.02) = 0.000% QB ALA 124 - HN LEU 80 27.41 +/- 0.78 0.000% * 0.1419% (0.34 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 1 structures by 0.27 A, kept. Peak 1295 (1.87, 8.08, 121.56 ppm): 26 chemical-shift based assignments, quality = 0.725, support = 5.99, residual support = 46.6: QB LYS+ 33 - HN ALA 34 2.68 +/- 0.16 97.348% * 53.7907% (0.72 6.00 46.71) = 98.945% kept QB LYS+ 81 - HN LEU 80 5.64 +/- 0.34 1.311% * 42.4334% (0.78 4.43 33.38) = 1.051% kept HB3 GLN 30 - HN ALA 34 5.74 +/- 0.40 1.216% * 0.1695% (0.69 0.02 0.16) = 0.004% HB3 LYS+ 38 - HN ALA 34 9.34 +/- 0.27 0.057% * 0.2141% (0.87 0.02 0.02) = 0.000% HB3 GLN 90 - HN LEU 80 10.61 +/- 1.61 0.035% * 0.1770% (0.72 0.02 0.02) = 0.000% HB3 GLN 30 - HN LEU 80 12.01 +/- 0.54 0.014% * 0.1518% (0.61 0.02 0.02) = 0.000% QB LYS+ 106 - HN ALA 34 16.17 +/- 0.54 0.002% * 0.2213% (0.89 0.02 0.02) = 0.000% HB ILE 103 - HN ALA 34 14.86 +/- 0.55 0.004% * 0.1299% (0.52 0.02 0.02) = 0.000% QB LYS+ 33 - HN LEU 80 16.13 +/- 0.73 0.002% * 0.1605% (0.65 0.02 0.02) = 0.000% QB LYS+ 106 - HN LEU 80 16.46 +/- 0.55 0.002% * 0.1983% (0.80 0.02 0.02) = 0.000% HG3 PRO 68 - HN ALA 34 16.24 +/- 0.71 0.002% * 0.1201% (0.49 0.02 0.02) = 0.000% HB2 MET 92 - HN LEU 80 16.78 +/- 0.86 0.002% * 0.1163% (0.47 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ALA 34 17.58 +/- 0.37 0.001% * 0.1497% (0.61 0.02 0.02) = 0.000% QB LYS+ 81 - HN ALA 34 19.38 +/- 0.50 0.001% * 0.2141% (0.87 0.02 0.02) = 0.000% HB ILE 56 - HN LEU 80 19.37 +/- 0.81 0.001% * 0.2133% (0.86 0.02 0.02) = 0.000% HB ILE 103 - HN LEU 80 20.10 +/- 0.94 0.001% * 0.1163% (0.47 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LEU 80 20.83 +/- 1.31 0.000% * 0.1252% (0.51 0.02 0.02) = 0.000% HB3 GLN 90 - HN ALA 34 22.90 +/- 1.04 0.000% * 0.1976% (0.80 0.02 0.02) = 0.000% HB ILE 56 - HN ALA 34 23.98 +/- 0.41 0.000% * 0.2382% (0.96 0.02 0.02) = 0.000% HB3 ASP- 105 - HN LEU 80 22.87 +/- 0.50 0.000% * 0.1341% (0.54 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LEU 80 25.52 +/- 0.49 0.000% * 0.1918% (0.78 0.02 0.02) = 0.000% HB2 MET 92 - HN ALA 34 25.75 +/- 0.69 0.000% * 0.1299% (0.52 0.02 0.02) = 0.000% HB3 PRO 58 - HN ALA 34 23.86 +/- 0.37 0.000% * 0.0842% (0.34 0.02 0.02) = 0.000% HB3 PRO 58 - HN LEU 80 23.52 +/- 0.61 0.000% * 0.0754% (0.30 0.02 0.02) = 0.000% HG3 PRO 68 - HN LEU 80 27.11 +/- 0.80 0.000% * 0.1076% (0.44 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ALA 34 28.61 +/- 0.63 0.000% * 0.1397% (0.56 0.02 0.02) = 0.000% Distance limit 3.17 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 = 0.493, support = 7.49, residual support = 82.2: O HA LEU 80 - HN LEU 80 2.53 +/- 0.25 95.586% * 52.8698% (0.50 7.56 83.00) = 99.023% kept HA THR 23 - HN LEU 80 4.38 +/- 0.18 3.842% * 9.7801% (0.85 0.82 7.33) = 0.736% HA ASP- 78 - HN LEU 80 6.79 +/- 0.29 0.336% * 36.5509% (0.94 2.76 1.27) = 0.240% HB THR 23 - HN LEU 80 7.04 +/- 0.18 0.229% * 0.0998% (0.36 0.02 7.33) = 0.000% HA THR 23 - HN ALA 34 15.53 +/- 0.27 0.002% * 0.1971% (0.70 0.02 0.02) = 0.000% HB THR 23 - HN ALA 34 14.55 +/- 0.46 0.003% * 0.0825% (0.29 0.02 0.02) = 0.000% HA LEU 80 - HN ALA 34 17.25 +/- 0.81 0.001% * 0.1156% (0.41 0.02 0.02) = 0.000% HA ASP- 78 - HN ALA 34 23.23 +/- 0.36 0.000% * 0.2193% (0.78 0.02 0.02) = 0.000% HA ASP- 105 - HN ALA 34 18.40 +/- 0.32 0.001% * 0.0385% (0.14 0.02 0.02) = 0.000% HA ASP- 105 - HN LEU 80 22.67 +/- 0.53 0.000% * 0.0465% (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 = 5.37, residual support = 47.8: O HA GLU- 79 - HN LEU 80 3.17 +/- 0.29 98.929% * 95.9781% (0.76 5.37 47.78) = 99.998% kept HA THR 39 - HN ALA 34 7.96 +/- 0.36 0.463% * 0.3200% (0.68 0.02 7.79) = 0.002% HB THR 77 - HN LEU 80 8.36 +/- 0.63 0.466% * 0.1377% (0.29 0.02 0.02) = 0.001% HA SER 85 - HN LEU 80 11.25 +/- 0.28 0.059% * 0.1377% (0.29 0.02 0.02) = 0.000% HA ILE 103 - HN ALA 34 12.97 +/- 0.41 0.024% * 0.1517% (0.32 0.02 0.02) = 0.000% HA ASP- 44 - HN LEU 80 12.95 +/- 0.52 0.028% * 0.1113% (0.24 0.02 0.02) = 0.000% HA ALA 57 - HN LEU 80 17.55 +/- 0.66 0.004% * 0.4373% (0.93 0.02 0.02) = 0.000% HA ASP- 44 - HN ALA 34 15.08 +/- 0.22 0.010% * 0.0920% (0.20 0.02 0.02) = 0.000% HA1 GLY 51 - HN LEU 80 19.69 +/- 0.51 0.002% * 0.4221% (0.89 0.02 0.02) = 0.000% HA MET 11 - HN ALA 34 18.06 +/- 3.29 0.007% * 0.0821% (0.17 0.02 0.02) = 0.000% HA GLU- 79 - HN ALA 34 20.44 +/- 0.42 0.002% * 0.2954% (0.63 0.02 0.02) = 0.000% HA ALA 57 - HN ALA 34 21.65 +/- 0.29 0.001% * 0.3616% (0.77 0.02 0.02) = 0.000% HA ILE 103 - HN LEU 80 19.83 +/- 0.67 0.002% * 0.1834% (0.39 0.02 0.02) = 0.000% HA THR 39 - HN LEU 80 23.64 +/- 0.40 0.001% * 0.3870% (0.82 0.02 0.02) = 0.000% HA SER 85 - HN ALA 34 21.00 +/- 0.41 0.001% * 0.1139% (0.24 0.02 0.02) = 0.000% HB THR 77 - HN ALA 34 22.13 +/- 0.36 0.001% * 0.1139% (0.24 0.02 0.02) = 0.000% HA1 GLY 51 - HN ALA 34 30.07 +/- 0.32 0.000% * 0.3490% (0.74 0.02 0.02) = 0.000% HA SER 117 - HN ALA 34 24.78 +/- 0.38 0.000% * 0.1026% (0.22 0.02 0.02) = 0.000% HA SER 117 - HN LEU 80 28.72 +/- 0.51 0.000% * 0.1241% (0.26 0.02 0.02) = 0.000% HA MET 11 - HN LEU 80 29.17 +/- 2.30 0.000% * 0.0993% (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 = 5.42, residual support = 47.8: HB3 GLU- 79 - HN LEU 80 2.11 +/- 0.49 98.520% * 96.6724% (0.79 5.42 47.78) = 99.995% kept QB GLU- 36 - HN ALA 34 5.18 +/- 0.19 1.337% * 0.3164% (0.70 0.02 0.02) = 0.004% HB3 GLU- 29 - HN ALA 34 8.38 +/- 0.34 0.055% * 0.3520% (0.78 0.02 0.02) = 0.000% HB2 GLN 90 - HN LEU 80 10.93 +/- 1.36 0.017% * 0.3939% (0.87 0.02 0.02) = 0.000% HG3 GLU- 29 - HN ALA 34 10.11 +/- 0.36 0.022% * 0.2696% (0.60 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN ALA 34 9.13 +/- 0.23 0.038% * 0.1089% (0.24 0.02 0.02) = 0.000% HB3 GLU- 29 - HN LEU 80 13.38 +/- 0.85 0.005% * 0.4258% (0.94 0.02 0.02) = 0.000% HG3 GLU- 29 - HN LEU 80 12.99 +/- 0.50 0.004% * 0.3261% (0.72 0.02 0.02) = 0.000% HB3 GLU- 79 - HN ALA 34 18.06 +/- 0.61 0.000% * 0.2947% (0.65 0.02 0.02) = 0.000% QB GLU- 36 - HN LEU 80 19.72 +/- 0.38 0.000% * 0.3827% (0.85 0.02 0.02) = 0.000% HB2 GLN 90 - HN ALA 34 24.04 +/- 0.69 0.000% * 0.3257% (0.72 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN LEU 80 25.93 +/- 0.40 0.000% * 0.1317% (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 = 3.92, residual support = 18.3: T HN ASN 35 - HN ALA 34 2.67 +/- 0.04 99.990% * 98.7794% (0.80 10.00 3.92 18.29) = 100.000% kept T HN ASN 35 - HN LEU 80 18.86 +/- 0.36 0.001% * 0.8847% (0.72 10.00 0.02 0.02) = 0.000% HN ALA 12 - HN ALA 34 16.98 +/- 2.89 0.003% * 0.1223% (0.99 1.00 0.02 0.02) = 0.000% HN PHE 97 - HN ALA 34 14.14 +/- 0.40 0.005% * 0.0275% (0.22 1.00 0.02 0.02) = 0.000% HN PHE 97 - HN LEU 80 17.94 +/- 0.51 0.001% * 0.0246% (0.20 1.00 0.02 0.02) = 0.000% HN ALA 12 - HN LEU 80 27.62 +/- 1.80 0.000% * 0.1095% (0.89 1.00 0.02 0.02) = 0.000% HN LEU 115 - HN ALA 34 24.58 +/- 0.48 0.000% * 0.0275% (0.22 1.00 0.02 0.02) = 0.000% HN LEU 115 - HN LEU 80 24.19 +/- 0.52 0.000% * 0.0246% (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 1301 (7.29, 8.08, 121.56 ppm): 10 chemical-shift based assignments, quality = 0.892, support = 4.91, residual support = 33.4: HN LYS+ 81 - HN LEU 80 3.54 +/- 0.44 98.846% * 98.2735% (0.89 4.91 33.38) = 99.999% kept HE3 TRP 27 - HN ALA 34 8.77 +/- 0.30 0.540% * 0.0997% (0.22 0.02 0.02) = 0.001% HE3 TRP 27 - HN LEU 80 8.90 +/- 0.43 0.536% * 0.0893% (0.20 0.02 6.76) = 0.000% QD PHE 60 - HN LEU 80 14.02 +/- 0.50 0.035% * 0.3212% (0.72 0.02 0.02) = 0.000% QD PHE 60 - HN ALA 34 14.63 +/- 0.29 0.024% * 0.3586% (0.80 0.02 0.02) = 0.000% HN LYS+ 81 - HN ALA 34 19.56 +/- 0.57 0.004% * 0.4469% (1.00 0.02 0.02) = 0.000% HN LYS+ 66 - HN ALA 34 17.11 +/- 0.36 0.009% * 0.1382% (0.31 0.02 0.02) = 0.000% HN LYS+ 66 - HN LEU 80 23.14 +/- 0.59 0.002% * 0.1238% (0.28 0.02 0.02) = 0.000% QD PHE 55 - HN LEU 80 21.45 +/- 0.72 0.003% * 0.0703% (0.16 0.02 0.02) = 0.000% QD PHE 55 - HN ALA 34 25.16 +/- 0.59 0.001% * 0.0784% (0.17 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.01 A, kept. Peak 1302 (3.85, 8.08, 121.56 ppm): 18 chemical-shift based assignments, quality = 0.666, support = 0.881, residual support = 3.11: HA GLN 30 - HN ALA 34 4.60 +/- 0.35 48.744% * 17.6512% (0.80 0.45 0.16) = 39.961% kept HB THR 39 - HN ALA 34 5.58 +/- 0.68 18.341% * 44.3920% (0.61 1.50 7.79) = 37.815% kept HB3 SER 37 - HN ALA 34 5.16 +/- 0.49 26.131% * 14.2567% (0.45 0.65 0.48) = 17.303% kept HB3 SER 82 - HN LEU 80 6.55 +/- 0.55 6.383% * 16.5669% (0.82 0.41 0.36) = 4.911% kept QB SER 13 - HN ALA 34 14.85 +/- 2.82 0.116% * 0.6313% (0.65 0.02 0.02) = 0.003% HA ILE 89 - HN LEU 80 12.00 +/- 0.56 0.156% * 0.3919% (0.40 0.02 0.02) = 0.003% HA GLN 30 - HN LEU 80 14.50 +/- 0.41 0.048% * 0.6999% (0.72 0.02 0.02) = 0.002% HB3 SER 82 - HN ALA 34 17.54 +/- 0.94 0.016% * 0.9008% (0.92 0.02 0.02) = 0.001% HB2 CYS 53 - HN LEU 80 16.20 +/- 0.60 0.025% * 0.3280% (0.34 0.02 0.02) = 0.000% HD3 PRO 52 - HN LEU 80 18.65 +/- 0.56 0.011% * 0.7582% (0.78 0.02 0.02) = 0.000% HA ILE 89 - HN ALA 34 20.55 +/- 0.38 0.006% * 0.4375% (0.45 0.02 0.02) = 0.000% HB THR 39 - HN LEU 80 21.49 +/- 0.59 0.005% * 0.5301% (0.54 0.02 0.02) = 0.000% QB SER 13 - HN LEU 80 22.87 +/- 1.62 0.003% * 0.5654% (0.58 0.02 0.02) = 0.000% HB3 SER 37 - HN LEU 80 22.39 +/- 0.74 0.004% * 0.3919% (0.40 0.02 0.02) = 0.000% HB THR 118 - HN ALA 34 20.80 +/- 0.35 0.006% * 0.1506% (0.15 0.02 0.02) = 0.000% HB2 CYS 53 - HN ALA 34 24.23 +/- 0.54 0.002% * 0.3663% (0.37 0.02 0.02) = 0.000% HD3 PRO 52 - HN ALA 34 28.85 +/- 0.44 0.001% * 0.8465% (0.87 0.02 0.02) = 0.000% HB THR 118 - HN LEU 80 23.18 +/- 0.52 0.003% * 0.1349% (0.14 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 1303 (3.60, 8.08, 121.56 ppm): 4 chemical-shift based assignments, quality = 0.762, support = 1.67, residual support = 4.91: HA LEU 31 - HN ALA 34 3.16 +/- 0.16 97.496% * 97.8607% (0.76 1.67 4.91) = 99.986% kept HA THR 77 - HN LEU 80 6.09 +/- 0.71 2.493% * 0.5152% (0.34 0.02 0.02) = 0.013% HA LEU 31 - HN LEU 80 14.96 +/- 0.43 0.009% * 1.0490% (0.68 0.02 0.02) = 0.000% HA THR 77 - HN ALA 34 19.85 +/- 0.34 0.002% * 0.5752% (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 = 0.257, support = 1.51, residual support = 5.21: HA THR 23 - HN LEU 80 4.38 +/- 0.18 85.906% * 10.2014% (0.18 0.82 7.33) = 60.033% kept HA ASP- 78 - HN LEU 80 6.79 +/- 0.29 6.771% * 77.6334% (0.40 2.76 1.27) = 36.007% kept HA VAL 41 - HN ALA 34 6.82 +/- 0.26 6.172% * 9.2122% (0.17 0.75 9.26) = 3.895% kept HA PHE 45 - HN LEU 80 9.34 +/- 0.57 1.051% * 0.8630% (0.61 0.02 0.02) = 0.062% HA PHE 45 - HN ALA 34 16.60 +/- 0.24 0.030% * 0.9635% (0.69 0.02 0.02) = 0.002% HA THR 23 - HN ALA 34 15.53 +/- 0.27 0.044% * 0.2776% (0.20 0.02 0.02) = 0.001% HA VAL 41 - HN LEU 80 17.46 +/- 0.40 0.022% * 0.2200% (0.16 0.02 0.02) = 0.000% HA ASP- 78 - HN ALA 34 23.23 +/- 0.36 0.004% * 0.6289% (0.45 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 1 structures by 0.37 A, kept. Peak 1305 (2.91, 8.08, 121.56 ppm): 14 chemical-shift based assignments, quality = 0.637, support = 3.96, residual support = 26.1: QE LYS+ 33 - HN ALA 34 4.86 +/- 0.39 45.452% * 37.2052% (0.52 5.14 46.71) = 54.235% kept HB2 ASP- 76 - HN LEU 80 4.90 +/- 0.75 45.584% * 25.5869% (0.75 2.48 1.67) = 37.407% kept HB2 ASP- 78 - HN LEU 80 6.46 +/- 0.23 7.281% * 35.7693% (0.88 2.96 1.27) = 8.353% kept HB2 ASN 28 - HN ALA 34 9.32 +/- 0.15 0.811% * 0.1132% (0.41 0.02 0.02) = 0.003% HB2 ASN 69 - HN ALA 34 12.29 +/- 1.08 0.187% * 0.1999% (0.72 0.02 0.02) = 0.001% HB2 ASN 28 - HN LEU 80 12.40 +/- 0.29 0.148% * 0.1014% (0.37 0.02 1.07) = 0.000% HB2 ASP- 86 - HN LEU 80 10.41 +/- 0.50 0.429% * 0.0334% (0.12 0.02 0.02) = 0.000% HB2 ASP- 76 - HN ALA 34 18.59 +/- 0.68 0.013% * 0.2299% (0.83 0.02 0.02) = 0.000% QE LYS+ 33 - HN LEU 80 17.39 +/- 1.36 0.020% * 0.1297% (0.47 0.02 0.02) = 0.000% QE LYS+ 65 - HN ALA 34 17.36 +/- 1.45 0.022% * 0.0765% (0.28 0.02 0.02) = 0.000% HB2 ASP- 86 - HN ALA 34 15.55 +/- 0.46 0.038% * 0.0373% (0.14 0.02 0.02) = 0.000% HB2 ASP- 78 - HN ALA 34 22.35 +/- 0.44 0.004% * 0.2698% (0.98 0.02 0.02) = 0.000% QE LYS+ 65 - HN LEU 80 20.17 +/- 1.53 0.008% * 0.0685% (0.25 0.02 0.02) = 0.000% HB2 ASN 69 - HN LEU 80 26.08 +/- 0.77 0.002% * 0.1790% (0.65 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.14 A, kept. Peak 1306 (2.33, 8.08, 121.56 ppm): 14 chemical-shift based assignments, quality = 0.435, support = 5.27, residual support = 47.8: HB2 GLU- 79 - HN LEU 80 2.83 +/- 0.69 99.157% * 94.4293% (0.44 5.27 47.78) = 99.997% kept HG3 GLU- 36 - HN ALA 34 7.08 +/- 0.35 0.788% * 0.2805% (0.34 0.02 0.02) = 0.002% HG3 GLU- 25 - HN LEU 80 12.20 +/- 0.35 0.032% * 0.7221% (0.88 0.02 0.02) = 0.000% HG3 GLU- 25 - HN ALA 34 14.51 +/- 0.20 0.010% * 0.8062% (0.98 0.02 0.02) = 0.000% HG2 PRO 52 - HN LEU 80 17.48 +/- 0.46 0.003% * 0.6390% (0.78 0.02 0.02) = 0.000% HG2 MET 92 - HN LEU 80 17.54 +/- 1.02 0.004% * 0.2513% (0.30 0.02 0.02) = 0.000% HB2 GLU- 79 - HN ALA 34 18.62 +/- 0.65 0.002% * 0.4003% (0.49 0.02 0.02) = 0.000% QG GLU- 114 - HN LEU 80 21.04 +/- 1.02 0.001% * 0.3028% (0.37 0.02 0.02) = 0.000% QG GLU- 114 - HN ALA 34 21.77 +/- 0.84 0.001% * 0.3381% (0.41 0.02 0.02) = 0.000% HG2 PRO 52 - HN ALA 34 26.66 +/- 0.63 0.000% * 0.7134% (0.87 0.02 0.02) = 0.000% HB2 PRO 58 - HN LEU 80 23.35 +/- 0.67 0.001% * 0.2765% (0.34 0.02 0.02) = 0.000% HG3 GLU- 36 - HN LEU 80 23.21 +/- 0.74 0.001% * 0.2513% (0.30 0.02 0.02) = 0.000% HB2 PRO 58 - HN ALA 34 24.51 +/- 0.39 0.000% * 0.3087% (0.37 0.02 0.02) = 0.000% HG2 MET 92 - HN ALA 34 26.98 +/- 0.53 0.000% * 0.2805% (0.34 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.03 A, kept. Peak 1307 (2.14, 8.08, 121.56 ppm): 16 chemical-shift based assignments, quality = 0.775, support = 5.42, residual support = 47.8: HB3 GLU- 79 - HN LEU 80 2.11 +/- 0.49 97.150% * 97.2755% (0.78 5.42 47.78) = 99.994% kept QB GLU- 36 - HN ALA 34 5.18 +/- 0.19 1.248% * 0.3696% (0.80 0.02 0.02) = 0.005% QB GLN 32 - HN ALA 34 5.12 +/- 0.12 1.105% * 0.0808% (0.17 0.02 0.41) = 0.001% HB VAL 24 - HN LEU 80 6.82 +/- 0.71 0.383% * 0.0921% (0.20 0.02 12.68) = 0.000% HB3 GLU- 29 - HN ALA 34 8.38 +/- 0.34 0.052% * 0.2247% (0.49 0.02 0.02) = 0.000% HG3 GLU- 100 - HN ALA 34 10.69 +/- 0.47 0.013% * 0.2247% (0.49 0.02 0.02) = 0.000% HB2 GLN 90 - HN LEU 80 10.93 +/- 1.36 0.016% * 0.1276% (0.28 0.02 0.02) = 0.000% HG3 GLU- 29 - HN ALA 34 10.11 +/- 0.36 0.021% * 0.0808% (0.17 0.02 0.02) = 0.000% HB3 GLU- 29 - HN LEU 80 13.38 +/- 0.85 0.005% * 0.2013% (0.44 0.02 0.02) = 0.000% HG3 GLU- 29 - HN LEU 80 12.99 +/- 0.50 0.004% * 0.0724% (0.16 0.02 0.02) = 0.000% HB3 GLU- 79 - HN ALA 34 18.06 +/- 0.61 0.000% * 0.4004% (0.87 0.02 0.02) = 0.000% HB VAL 24 - HN ALA 34 15.14 +/- 0.22 0.002% * 0.1028% (0.22 0.02 0.02) = 0.000% QB GLN 32 - HN LEU 80 15.13 +/- 0.44 0.002% * 0.0724% (0.16 0.02 0.02) = 0.000% QB GLU- 36 - HN LEU 80 19.72 +/- 0.38 0.000% * 0.3311% (0.72 0.02 0.02) = 0.000% HG3 GLU- 100 - HN LEU 80 24.62 +/- 0.54 0.000% * 0.2013% (0.44 0.02 0.02) = 0.000% HB2 GLN 90 - HN ALA 34 24.04 +/- 0.69 0.000% * 0.1425% (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 = 0.682, support = 0.194, residual support = 0.388: QG1 VAL 75 - HN LEU 80 4.74 +/- 1.01 99.180% * 72.5888% (0.68 0.19 0.39) = 99.904% kept QG1 VAL 75 - HN ALA 34 12.83 +/- 0.49 0.734% * 8.3322% (0.76 0.02 0.02) = 0.085% QD1 LEU 115 - HN LEU 80 19.07 +/- 0.69 0.046% * 9.0145% (0.82 0.02 0.02) = 0.006% QD1 LEU 115 - HN ALA 34 20.14 +/- 0.88 0.040% * 10.0645% (0.92 0.02 0.02) = 0.006% Distance limit 4.45 A violated in 4 structures by 0.48 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 = 0.324, support = 6.65, residual support = 81.8: QD2 LEU 80 - HN LEU 80 3.14 +/- 0.75 45.979% * 54.0107% (0.40 6.32 83.00) = 64.601% kept QD1 LEU 80 - HN LEU 80 3.09 +/- 1.01 45.961% * 28.2533% (0.18 7.50 83.00) = 33.780% kept QG2 VAL 41 - HN ALA 34 4.98 +/- 0.53 4.208% * 14.5082% (0.34 2.00 9.26) = 1.588% kept QD1 LEU 73 - HN ALA 34 5.05 +/- 0.29 3.178% * 0.3553% (0.83 0.02 0.02) = 0.029% QD2 LEU 98 - HN ALA 34 7.11 +/- 0.52 0.495% * 0.0842% (0.20 0.02 0.02) = 0.001% QD1 LEU 73 - HN LEU 80 9.80 +/- 0.27 0.061% * 0.3182% (0.75 0.02 0.02) = 0.001% QD2 LEU 80 - HN ALA 34 12.00 +/- 0.80 0.020% * 0.1907% (0.45 0.02 0.02) = 0.000% QD1 LEU 63 - HN ALA 34 13.16 +/- 0.42 0.010% * 0.3553% (0.83 0.02 0.02) = 0.000% QD2 LEU 63 - HN ALA 34 13.53 +/- 1.15 0.008% * 0.3814% (0.89 0.02 0.02) = 0.000% QD1 LEU 104 - HN ALA 34 11.99 +/- 0.71 0.022% * 0.1061% (0.25 0.02 0.02) = 0.000% QD1 LEU 80 - HN ALA 34 12.43 +/- 1.38 0.025% * 0.0842% (0.20 0.02 0.02) = 0.000% QG2 VAL 41 - HN LEU 80 12.57 +/- 0.48 0.014% * 0.1299% (0.30 0.02 0.02) = 0.000% QD1 LEU 63 - HN LEU 80 15.77 +/- 0.64 0.003% * 0.3182% (0.75 0.02 0.02) = 0.000% QD2 LEU 98 - HN LEU 80 12.83 +/- 0.78 0.011% * 0.0754% (0.18 0.02 0.02) = 0.000% QD2 LEU 63 - HN LEU 80 17.73 +/- 0.81 0.002% * 0.3416% (0.80 0.02 0.02) = 0.000% QD2 LEU 115 - HN ALA 34 19.85 +/- 0.59 0.001% * 0.2070% (0.49 0.02 0.02) = 0.000% QD2 LEU 115 - HN LEU 80 20.30 +/- 0.61 0.001% * 0.1854% (0.44 0.02 0.02) = 0.000% QD1 LEU 104 - HN LEU 80 20.41 +/- 0.87 0.001% * 0.0950% (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 = 0.663, support = 0.02, residual support = 0.02: QD2 LEU 123 - HN ALA 34 19.00 +/- 1.12 20.123% * 31.5414% (1.00 0.02 0.02) = 44.992% kept HB3 LEU 104 - HN ALA 34 16.12 +/- 0.36 51.778% * 7.0378% (0.22 0.02 0.02) = 25.831% kept HG3 LYS+ 121 - HN ALA 34 19.53 +/- 1.15 17.235% * 14.1725% (0.45 0.02 0.02) = 17.315% kept QD2 LEU 123 - HN LEU 80 25.08 +/- 0.93 3.718% * 28.2508% (0.89 0.02 0.02) = 7.445% kept HG3 LYS+ 121 - HN LEU 80 26.47 +/- 1.01 2.704% * 12.6939% (0.40 0.02 0.02) = 2.433% kept HB3 LEU 104 - HN LEU 80 24.31 +/- 0.51 4.442% * 6.3036% (0.20 0.02 0.02) = 1.985% kept Distance limit 4.27 A violated in 20 structures by 10.17 A, eliminated. Peak unassigned. Peak 1311 (1.87, 8.09, 121.65 ppm): 26 chemical-shift based assignments, quality = 0.742, support = 5.98, residual support = 46.5: QB LYS+ 33 - HN ALA 34 2.68 +/- 0.16 97.348% * 49.8455% (0.74 6.00 46.71) = 98.747% kept QB LYS+ 81 - HN LEU 80 5.64 +/- 0.34 1.311% * 46.8840% (0.94 4.43 33.38) = 1.251% kept HB3 GLN 30 - HN ALA 34 5.74 +/- 0.40 1.216% * 0.0722% (0.32 0.02 0.16) = 0.002% HB3 GLN 90 - HN LEU 80 10.61 +/- 1.61 0.035% * 0.2081% (0.93 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ALA 34 9.34 +/- 0.27 0.057% * 0.1065% (0.47 0.02 0.02) = 0.000% HB3 GLN 30 - HN LEU 80 12.01 +/- 0.54 0.014% * 0.0873% (0.39 0.02 0.02) = 0.000% HB ILE 103 - HN ALA 34 14.86 +/- 0.55 0.004% * 0.1406% (0.63 0.02 0.02) = 0.000% QB LYS+ 33 - HN LEU 80 16.13 +/- 0.73 0.002% * 0.2009% (0.89 0.02 0.02) = 0.000% QB LYS+ 106 - HN LEU 80 16.46 +/- 0.55 0.002% * 0.2123% (0.95 0.02 0.02) = 0.000% QB LYS+ 106 - HN ALA 34 16.17 +/- 0.54 0.002% * 0.1756% (0.78 0.02 0.02) = 0.000% HG3 PRO 68 - HN ALA 34 16.24 +/- 0.71 0.002% * 0.1342% (0.60 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ALA 34 17.58 +/- 0.37 0.001% * 0.1523% (0.68 0.02 0.02) = 0.000% QB LYS+ 81 - HN ALA 34 19.38 +/- 0.50 0.001% * 0.1752% (0.78 0.02 0.02) = 0.000% HB ILE 56 - HN LEU 80 19.37 +/- 0.81 0.001% * 0.1623% (0.72 0.02 0.02) = 0.000% HB2 MET 92 - HN LEU 80 16.78 +/- 0.86 0.002% * 0.0590% (0.26 0.02 0.02) = 0.000% HB ILE 103 - HN LEU 80 20.10 +/- 0.94 0.001% * 0.1700% (0.76 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LEU 80 20.83 +/- 1.31 0.000% * 0.1774% (0.79 0.02 0.02) = 0.000% HB3 ASP- 105 - HN LEU 80 22.87 +/- 0.50 0.000% * 0.1842% (0.82 0.02 0.02) = 0.000% HB3 GLN 90 - HN ALA 34 22.90 +/- 1.04 0.000% * 0.1721% (0.77 0.02 0.02) = 0.000% HB ILE 56 - HN ALA 34 23.98 +/- 0.41 0.000% * 0.1342% (0.60 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LEU 80 25.52 +/- 0.49 0.000% * 0.1288% (0.57 0.02 0.02) = 0.000% HG3 PRO 68 - HN LEU 80 27.11 +/- 0.80 0.000% * 0.1623% (0.72 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ALA 34 28.61 +/- 0.63 0.000% * 0.1466% (0.65 0.02 0.02) = 0.000% HB3 PRO 58 - HN LEU 80 23.52 +/- 0.61 0.000% * 0.0328% (0.15 0.02 0.02) = 0.000% HB2 MET 92 - HN ALA 34 25.75 +/- 0.69 0.000% * 0.0488% (0.22 0.02 0.02) = 0.000% HB3 PRO 58 - HN ALA 34 23.86 +/- 0.37 0.000% * 0.0271% (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 = 3.81, residual support = 26.0: O QB ALA 34 - HN ALA 34 2.01 +/- 0.07 99.594% * 91.8572% (0.24 3.81 25.96) = 99.995% kept QG2 THR 23 - HN LEU 80 5.30 +/- 0.31 0.329% * 1.2233% (0.61 0.02 7.33) = 0.004% QG2 THR 77 - HN LEU 80 7.29 +/- 0.66 0.052% * 1.5142% (0.76 0.02 0.02) = 0.001% HG2 LYS+ 38 - HN ALA 34 8.32 +/- 0.30 0.020% * 0.2412% (0.12 0.02 0.02) = 0.000% QB ALA 88 - HN LEU 80 12.62 +/- 0.28 0.002% * 0.7774% (0.39 0.02 0.02) = 0.000% QG2 THR 23 - HN ALA 34 13.75 +/- 0.48 0.001% * 1.0114% (0.51 0.02 0.02) = 0.000% QB ALA 34 - HN LEU 80 14.69 +/- 0.36 0.001% * 0.5837% (0.29 0.02 0.02) = 0.000% QG2 THR 77 - HN ALA 34 17.12 +/- 0.33 0.000% * 1.2520% (0.63 0.02 0.02) = 0.000% QG2 ILE 56 - HN LEU 80 14.58 +/- 1.21 0.001% * 0.3312% (0.17 0.02 0.02) = 0.000% QB ALA 88 - HN ALA 34 18.43 +/- 0.33 0.000% * 0.6428% (0.32 0.02 0.02) = 0.000% QG2 ILE 56 - HN ALA 34 18.26 +/- 0.91 0.000% * 0.2738% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN LEU 80 24.86 +/- 0.61 0.000% * 0.2918% (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 = 0.561, support = 6.53, residual support = 83.0: HG LEU 80 - HN LEU 80 4.06 +/- 0.75 33.362% * 71.8388% (0.76 6.60 83.00) = 60.204% kept O HB2 LEU 80 - HN LEU 80 3.38 +/- 0.55 65.051% * 24.3500% (0.26 6.44 83.00) = 39.789% kept HG LEU 73 - HN ALA 34 6.89 +/- 0.45 1.113% * 0.1878% (0.65 0.02 0.02) = 0.005% HG12 ILE 19 - HN ALA 34 10.26 +/- 0.99 0.125% * 0.1545% (0.54 0.02 0.02) = 0.000% HG LEU 40 - HN ALA 34 10.43 +/- 0.91 0.102% * 0.0767% (0.27 0.02 0.02) = 0.000% HG LEU 73 - HN LEU 80 13.06 +/- 0.60 0.024% * 0.2272% (0.79 0.02 0.02) = 0.000% HB3 LEU 67 - HN ALA 34 13.18 +/- 0.70 0.023% * 0.2244% (0.78 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LEU 80 10.34 +/- 0.83 0.083% * 0.0420% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ALA 34 13.37 +/- 1.02 0.020% * 0.1633% (0.57 0.02 0.02) = 0.000% HG LEU 80 - HN ALA 34 14.31 +/- 0.76 0.015% * 0.1801% (0.63 0.02 0.02) = 0.000% HG12 ILE 19 - HN LEU 80 15.17 +/- 0.42 0.009% * 0.1868% (0.65 0.02 0.02) = 0.000% QB ALA 61 - HN LEU 80 16.20 +/- 0.54 0.006% * 0.2573% (0.89 0.02 0.02) = 0.000% QB ALA 61 - HN ALA 34 16.39 +/- 0.42 0.006% * 0.2127% (0.74 0.02 0.02) = 0.000% QB ALA 110 - HN LEU 80 16.81 +/- 0.38 0.005% * 0.2079% (0.72 0.02 0.02) = 0.000% HG LEU 67 - HN ALA 34 14.23 +/- 1.22 0.017% * 0.0561% (0.20 0.02 0.02) = 0.000% QG LYS+ 66 - HN ALA 34 17.70 +/- 0.52 0.004% * 0.2170% (0.75 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ALA 34 13.86 +/- 0.42 0.016% * 0.0347% (0.12 0.02 0.02) = 0.000% HB2 LEU 80 - HN ALA 34 15.48 +/- 0.52 0.008% * 0.0625% (0.22 0.02 0.02) = 0.000% HB3 LEU 67 - HN LEU 80 22.85 +/- 1.15 0.001% * 0.2714% (0.94 0.02 0.02) = 0.000% QG LYS+ 66 - HN LEU 80 22.96 +/- 0.78 0.001% * 0.2625% (0.91 0.02 0.02) = 0.000% QB ALA 110 - HN ALA 34 21.84 +/- 0.30 0.001% * 0.1719% (0.60 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN LEU 80 23.73 +/- 1.06 0.001% * 0.1975% (0.69 0.02 0.02) = 0.000% HG LEU 40 - HN LEU 80 21.28 +/- 1.22 0.001% * 0.0928% (0.32 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ALA 34 19.95 +/- 2.37 0.002% * 0.0394% (0.14 0.02 0.02) = 0.000% HB3 LEU 115 - HN LEU 80 22.09 +/- 0.91 0.001% * 0.0928% (0.32 0.02 0.02) = 0.000% HB3 LEU 115 - HN ALA 34 22.52 +/- 0.87 0.001% * 0.0767% (0.27 0.02 0.02) = 0.000% HG LEU 67 - HN LEU 80 23.34 +/- 1.33 0.001% * 0.0678% (0.24 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN LEU 80 25.95 +/- 1.69 0.000% * 0.0476% (0.17 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.07 A, kept. Peak 1314 (0.76, 8.09, 121.65 ppm): 18 chemical-shift based assignments, quality = 0.755, support = 0.759, residual support = 8.87: QG1 VAL 41 - HN ALA 34 4.38 +/- 0.27 72.033% * 49.3270% (0.78 0.75 9.26) = 91.418% kept HG LEU 31 - HN ALA 34 6.39 +/- 0.38 8.400% * 38.0160% (0.51 0.89 4.91) = 8.216% kept QD2 LEU 73 - HN ALA 34 6.01 +/- 0.46 12.122% * 0.6417% (0.38 0.02 0.02) = 0.200% QG1 VAL 43 - HN ALA 34 8.06 +/- 0.40 2.064% * 1.2170% (0.72 0.02 0.02) = 0.065% QG2 THR 46 - HN LEU 80 8.24 +/- 0.64 1.891% * 0.9671% (0.57 0.02 0.02) = 0.047% QD1 ILE 19 - HN ALA 34 8.08 +/- 0.39 1.950% * 0.3665% (0.22 0.02 0.02) = 0.018% QG1 VAL 43 - HN LEU 80 10.79 +/- 0.39 0.341% * 1.4719% (0.87 0.02 0.02) = 0.013% QD2 LEU 73 - HN LEU 80 11.09 +/- 0.49 0.300% * 0.7761% (0.46 0.02 0.02) = 0.006% HG LEU 31 - HN LEU 80 12.14 +/- 0.76 0.180% * 1.0315% (0.61 0.02 0.02) = 0.005% QG2 VAL 18 - HN ALA 34 12.07 +/- 0.42 0.175% * 0.9573% (0.57 0.02 0.02) = 0.004% QG2 VAL 18 - HN LEU 80 13.58 +/- 0.63 0.087% * 1.1578% (0.69 0.02 0.02) = 0.003% QG1 VAL 41 - HN LEU 80 14.77 +/- 0.43 0.051% * 1.5909% (0.94 0.02 0.02) = 0.002% QD1 ILE 19 - HN LEU 80 12.36 +/- 0.91 0.171% * 0.4433% (0.26 0.02 0.02) = 0.002% QD2 LEU 104 - HN ALA 34 11.95 +/- 0.46 0.176% * 0.2309% (0.14 0.02 0.02) = 0.001% QG2 THR 46 - HN ALA 34 16.40 +/- 0.31 0.027% * 0.7996% (0.47 0.02 0.02) = 0.001% QD1 ILE 56 - HN LEU 80 17.93 +/- 0.41 0.016% * 0.3976% (0.24 0.02 0.02) = 0.000% QD1 ILE 56 - HN ALA 34 20.20 +/- 0.40 0.008% * 0.3287% (0.20 0.02 0.02) = 0.000% QD2 LEU 104 - HN LEU 80 19.96 +/- 0.71 0.008% * 0.2792% (0.17 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.08 A, kept. Peak 1315 (0.59, 8.09, 121.65 ppm): 14 chemical-shift based assignments, quality = 0.848, support = 6.32, residual support = 83.0: QD2 LEU 80 - HN LEU 80 3.14 +/- 0.75 87.058% * 97.0773% (0.85 6.32 83.00) = 99.968% kept QD1 LEU 73 - HN ALA 34 5.05 +/- 0.29 8.224% * 0.2774% (0.77 0.02 0.02) = 0.027% QG1 VAL 83 - HN LEU 80 5.64 +/- 0.58 4.298% * 0.0854% (0.24 0.02 0.13) = 0.004% QD1 LEU 73 - HN LEU 80 9.80 +/- 0.27 0.157% * 0.3355% (0.93 0.02 0.02) = 0.001% QD2 LEU 80 - HN ALA 34 12.00 +/- 0.80 0.056% * 0.2538% (0.70 0.02 0.02) = 0.000% QD1 LEU 104 - HN ALA 34 11.99 +/- 0.71 0.048% * 0.1944% (0.54 0.02 0.02) = 0.000% QD1 LEU 63 - HN ALA 34 13.16 +/- 0.42 0.026% * 0.2774% (0.77 0.02 0.02) = 0.000% QG1 VAL 83 - HN ALA 34 11.02 +/- 0.64 0.086% * 0.0706% (0.20 0.02 0.02) = 0.000% QD2 LEU 63 - HN ALA 34 13.53 +/- 1.15 0.026% * 0.1269% (0.35 0.02 0.02) = 0.000% QD1 LEU 63 - HN LEU 80 15.77 +/- 0.64 0.010% * 0.3355% (0.93 0.02 0.02) = 0.000% QD2 LEU 63 - HN LEU 80 17.73 +/- 0.81 0.005% * 0.1535% (0.42 0.02 0.02) = 0.000% QD2 LEU 115 - HN LEU 80 20.30 +/- 0.61 0.002% * 0.3160% (0.87 0.02 0.02) = 0.000% QD2 LEU 115 - HN ALA 34 19.85 +/- 0.59 0.002% * 0.2613% (0.72 0.02 0.02) = 0.000% QD1 LEU 104 - HN LEU 80 20.41 +/- 0.87 0.002% * 0.2351% (0.65 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.02 A, kept. Peak 1316 (0.46, 8.09, 121.65 ppm): 4 chemical-shift based assignments, quality = 0.46, support = 0.194, residual support = 0.389: QG1 VAL 75 - HN LEU 80 4.74 +/- 1.01 99.180% * 83.0497% (0.46 0.19 0.39) = 99.932% kept QG1 VAL 75 - HN ALA 34 12.83 +/- 0.49 0.734% * 7.0596% (0.38 0.02 0.02) = 0.063% QD1 LEU 115 - HN LEU 80 19.07 +/- 0.69 0.046% * 5.4142% (0.29 0.02 0.02) = 0.003% QD1 LEU 115 - HN ALA 34 20.14 +/- 0.88 0.040% * 4.4765% (0.24 0.02 0.02) = 0.002% Distance limit 4.27 A violated in 5 structures by 0.59 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 = 0.622, support = 3.62, residual support = 26.1: O HA ALA 34 - HN ALA 34 2.77 +/- 0.01 97.043% * 59.4452% (0.63 3.61 25.96) = 98.726% kept HA LYS+ 81 - HN LEU 80 5.26 +/- 0.08 2.087% * 35.5862% (0.29 4.63 33.38) = 1.271% kept HA ASN 28 - HN ALA 34 7.52 +/- 0.12 0.244% * 0.3895% (0.74 0.02 0.02) = 0.002% HA GLU- 36 - HN ALA 34 6.89 +/- 0.04 0.412% * 0.0917% (0.17 0.02 0.02) = 0.001% HA1 GLY 101 - HN ALA 34 8.88 +/- 1.42 0.122% * 0.2498% (0.47 0.02 0.02) = 0.001% HA ASN 28 - HN LEU 80 11.95 +/- 0.34 0.015% * 0.4711% (0.89 0.02 1.07) = 0.000% HA THR 26 - HN ALA 34 9.99 +/- 0.22 0.045% * 0.0721% (0.14 0.02 0.02) = 0.000% HA THR 26 - HN LEU 80 10.83 +/- 0.17 0.027% * 0.0872% (0.17 0.02 0.02) = 0.000% HA ALA 34 - HN LEU 80 19.67 +/- 0.46 0.001% * 0.3988% (0.76 0.02 0.02) = 0.000% HA ARG+ 54 - HN LEU 80 20.12 +/- 0.64 0.001% * 0.4160% (0.79 0.02 0.02) = 0.000% HA1 GLY 101 - HN LEU 80 20.06 +/- 1.87 0.001% * 0.3021% (0.57 0.02 0.02) = 0.000% HA LEU 115 - HN ALA 34 21.95 +/- 0.45 0.000% * 0.3801% (0.72 0.02 0.02) = 0.000% HA LEU 115 - HN LEU 80 22.71 +/- 0.51 0.000% * 0.4597% (0.87 0.02 0.02) = 0.000% HA ALA 124 - HN ALA 34 21.90 +/- 1.26 0.000% * 0.2990% (0.57 0.02 0.02) = 0.000% HA LYS+ 81 - HN ALA 34 19.95 +/- 0.50 0.001% * 0.1271% (0.24 0.02 0.02) = 0.000% HA ARG+ 54 - HN ALA 34 26.84 +/- 0.60 0.000% * 0.3439% (0.65 0.02 0.02) = 0.000% HA GLU- 114 - HN ALA 34 25.14 +/- 0.38 0.000% * 0.1846% (0.35 0.02 0.02) = 0.000% HA GLU- 114 - HN LEU 80 26.09 +/- 0.56 0.000% * 0.2233% (0.42 0.02 0.02) = 0.000% HA GLU- 36 - HN LEU 80 23.34 +/- 0.33 0.000% * 0.1109% (0.21 0.02 0.02) = 0.000% HA ALA 124 - HN LEU 80 32.33 +/- 1.05 0.000% * 0.3616% (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 = 0.598, support = 1.67, residual support = 4.91: HA LEU 31 - HN ALA 34 3.16 +/- 0.16 97.496% * 97.3274% (0.60 1.67 4.91) = 99.982% kept HA THR 77 - HN LEU 80 6.09 +/- 0.71 2.493% * 0.6918% (0.36 0.02 0.02) = 0.018% HA LEU 31 - HN LEU 80 14.96 +/- 0.43 0.009% * 1.4088% (0.72 0.02 0.02) = 0.000% HA THR 77 - HN ALA 34 19.85 +/- 0.34 0.002% * 0.5720% (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 = 0.62, support = 4.18, residual support = 29.6: QE LYS+ 33 - HN ALA 34 4.86 +/- 0.39 45.452% * 41.8035% (0.60 5.14 46.71) = 62.156% kept HB2 ASP- 76 - HN LEU 80 4.90 +/- 0.75 45.584% * 19.4070% (0.57 2.48 1.67) = 28.939% kept HB2 ASP- 78 - HN LEU 80 6.46 +/- 0.23 7.281% * 37.3617% (0.93 2.96 1.27) = 8.899% kept HB2 ASN 28 - HN ALA 34 9.32 +/- 0.15 0.811% * 0.1377% (0.51 0.02 0.02) = 0.004% HB2 ASP- 86 - HN LEU 80 10.41 +/- 0.50 0.429% * 0.0716% (0.26 0.02 0.02) = 0.001% HB2 ASN 28 - HN LEU 80 12.40 +/- 0.29 0.148% * 0.1666% (0.61 0.02 1.07) = 0.001% HB2 ASN 69 - HN ALA 34 12.29 +/- 1.08 0.187% * 0.1036% (0.38 0.02 0.02) = 0.001% QE LYS+ 33 - HN LEU 80 17.39 +/- 1.36 0.020% * 0.1968% (0.72 0.02 0.02) = 0.000% QE LYS+ 65 - HN ALA 34 17.36 +/- 1.45 0.022% * 0.1036% (0.38 0.02 0.02) = 0.000% HB2 ASP- 86 - HN ALA 34 15.55 +/- 0.46 0.038% * 0.0592% (0.22 0.02 0.02) = 0.000% HB2 ASP- 76 - HN ALA 34 18.59 +/- 0.68 0.013% * 0.1291% (0.47 0.02 0.02) = 0.000% QE LYS+ 65 - HN LEU 80 20.17 +/- 1.53 0.008% * 0.1253% (0.46 0.02 0.02) = 0.000% HB2 ASP- 78 - HN ALA 34 22.35 +/- 0.44 0.004% * 0.2087% (0.77 0.02 0.02) = 0.000% HB2 ASN 69 - HN LEU 80 26.08 +/- 0.77 0.002% * 0.1253% (0.46 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.10 A, kept. Peak 1320 (2.33, 8.09, 121.65 ppm): 14 chemical-shift based assignments, quality = 0.46, support = 5.27, residual support = 47.8: HB2 GLU- 79 - HN LEU 80 2.83 +/- 0.69 99.157% * 95.2018% (0.46 5.27 47.78) = 99.998% kept HG3 GLU- 36 - HN ALA 34 7.08 +/- 0.35 0.788% * 0.2095% (0.27 0.02 0.02) = 0.002% HG3 GLU- 25 - HN LEU 80 12.20 +/- 0.35 0.032% * 0.7280% (0.93 0.02 0.02) = 0.000% HG3 GLU- 25 - HN ALA 34 14.51 +/- 0.20 0.010% * 0.6019% (0.77 0.02 0.02) = 0.000% HG2 PRO 52 - HN LEU 80 17.48 +/- 0.46 0.003% * 0.6442% (0.82 0.02 0.02) = 0.000% HG2 MET 92 - HN LEU 80 17.54 +/- 1.02 0.004% * 0.2533% (0.32 0.02 0.02) = 0.000% HB2 GLU- 79 - HN ALA 34 18.62 +/- 0.65 0.002% * 0.2989% (0.38 0.02 0.02) = 0.000% QG GLU- 114 - HN LEU 80 21.04 +/- 1.02 0.001% * 0.3053% (0.39 0.02 0.02) = 0.000% QG GLU- 114 - HN ALA 34 21.77 +/- 0.84 0.001% * 0.2524% (0.32 0.02 0.02) = 0.000% HB2 PRO 58 - HN LEU 80 23.35 +/- 0.67 0.001% * 0.2787% (0.36 0.02 0.02) = 0.000% HG3 GLU- 36 - HN LEU 80 23.21 +/- 0.74 0.001% * 0.2533% (0.32 0.02 0.02) = 0.000% HG2 PRO 52 - HN ALA 34 26.66 +/- 0.63 0.000% * 0.5326% (0.68 0.02 0.02) = 0.000% HB2 PRO 58 - HN ALA 34 24.51 +/- 0.39 0.000% * 0.2305% (0.29 0.02 0.02) = 0.000% HG2 MET 92 - HN ALA 34 26.98 +/- 0.53 0.000% * 0.2095% (0.27 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.08 A, kept. Peak 1321 (4.01, 8.09, 121.65 ppm): 22 chemical-shift based assignments, quality = 0.761, support = 6.78, residual support = 45.0: O HA LYS+ 33 - HN ALA 34 3.63 +/- 0.01 79.794% * 80.1569% (0.78 6.85 46.71) = 96.323% kept HA GLN 32 - HN ALA 34 4.81 +/- 0.07 14.745% * 16.5039% (0.22 5.07 0.41) = 3.665% kept HB2 SER 82 - HN LEU 80 7.49 +/- 0.62 1.215% * 0.2540% (0.85 0.02 0.36) = 0.005% HA GLU- 29 - HN ALA 34 7.40 +/- 0.21 1.129% * 0.2260% (0.75 0.02 0.02) = 0.004% HB2 SER 37 - HN ALA 34 6.62 +/- 0.48 2.496% * 0.0521% (0.17 0.02 0.48) = 0.002% HA VAL 70 - HN ALA 34 8.91 +/- 0.42 0.383% * 0.2031% (0.68 0.02 0.02) = 0.001% HA VAL 18 - HN ALA 34 11.47 +/- 0.39 0.082% * 0.2215% (0.74 0.02 0.02) = 0.000% HA SER 48 - HN LEU 80 12.21 +/- 0.50 0.057% * 0.1490% (0.50 0.02 0.02) = 0.000% HA GLU- 29 - HN LEU 80 14.41 +/- 0.21 0.021% * 0.2733% (0.91 0.02 0.02) = 0.000% HA ALA 88 - HN LEU 80 13.01 +/- 0.32 0.038% * 0.0874% (0.29 0.02 0.02) = 0.000% HA VAL 18 - HN LEU 80 16.09 +/- 0.51 0.011% * 0.2679% (0.89 0.02 0.02) = 0.000% HB2 SER 82 - HN ALA 34 17.96 +/- 1.16 0.006% * 0.2100% (0.70 0.02 0.02) = 0.000% HA LYS+ 33 - HN LEU 80 19.64 +/- 0.46 0.003% * 0.2832% (0.95 0.02 0.02) = 0.000% HA GLN 32 - HN LEU 80 17.71 +/- 0.31 0.006% * 0.0787% (0.26 0.02 0.02) = 0.000% HA VAL 70 - HN LEU 80 21.87 +/- 0.51 0.002% * 0.2457% (0.82 0.02 0.02) = 0.000% HD2 PRO 52 - HN LEU 80 17.33 +/- 0.50 0.007% * 0.0437% (0.15 0.02 0.02) = 0.000% HA GLN 116 - HN ALA 34 24.40 +/- 0.54 0.001% * 0.2031% (0.68 0.02 0.02) = 0.000% HA ALA 88 - HN ALA 34 21.58 +/- 0.39 0.002% * 0.0723% (0.24 0.02 0.02) = 0.000% HA GLN 116 - HN LEU 80 26.60 +/- 0.62 0.001% * 0.2457% (0.82 0.02 0.02) = 0.000% HA SER 48 - HN ALA 34 25.50 +/- 0.30 0.001% * 0.1232% (0.41 0.02 0.02) = 0.000% HB2 SER 37 - HN LEU 80 23.77 +/- 0.62 0.001% * 0.0631% (0.21 0.02 0.02) = 0.000% HD2 PRO 52 - HN ALA 34 27.21 +/- 0.41 0.000% * 0.0361% (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 = 0.337, support = 0.0197, residual support = 0.0966: HN GLN 30 - HN ALA 34 6.31 +/- 0.23 76.871% * 3.3143% (0.17 1.00 0.02 0.16) = 54.541% kept HN GLU- 29 - HN ALA 34 8.48 +/- 0.18 13.034% * 11.4785% (0.61 1.00 0.02 0.02) = 32.028% kept HN ASP- 86 - HN LEU 80 9.79 +/- 0.32 5.757% * 3.7738% (0.20 1.00 0.02 0.02) = 4.651% kept HN GLU- 29 - HN LEU 80 11.74 +/- 0.22 1.898% * 10.2810% (0.54 1.00 0.02 0.02) = 4.178% kept HN VAL 18 - HN ALA 34 14.24 +/- 0.38 0.597% * 13.7422% (0.72 1.00 0.02 0.02) = 1.756% kept T HN ASP- 86 - HN ALA 34 17.78 +/- 0.49 0.156% * 42.1332% (0.22 10.00 0.02 0.02) = 1.405% kept HN GLN 30 - HN LEU 80 12.21 +/- 0.30 1.504% * 2.9685% (0.16 1.00 0.02 0.02) = 0.955% HN VAL 18 - HN LEU 80 17.34 +/- 0.54 0.185% * 12.3085% (0.65 1.00 0.02 0.02) = 0.486% Distance limit 3.65 A violated in 20 structures by 2.41 A, eliminated. Peak unassigned. Peak 1323 (8.28, 8.09, 121.65 ppm): 8 chemical-shift based assignments, quality = 0.244, support = 0.0198, residual support = 0.0901: HN GLN 30 - HN ALA 34 6.31 +/- 0.23 76.871% * 2.6057% (0.11 1.00 0.02 0.16) = 49.864% kept HN GLU- 29 - HN ALA 34 8.48 +/- 0.18 13.034% * 10.1298% (0.41 1.00 0.02 0.02) = 32.868% kept HN ASP- 86 - HN LEU 80 9.79 +/- 0.32 5.757% * 4.0782% (0.17 1.00 0.02 0.02) = 5.844% kept HN GLU- 29 - HN LEU 80 11.74 +/- 0.22 1.898% * 12.2517% (0.50 1.00 0.02 0.02) = 5.790% kept HN VAL 18 - HN ALA 34 14.24 +/- 0.38 0.597% * 15.4172% (0.63 1.00 0.02 0.02) = 2.291% kept T HN ASP- 86 - HN ALA 34 17.78 +/- 0.49 0.156% * 33.7193% (0.14 10.00 0.02 0.02) = 1.307% kept HN GLN 30 - HN LEU 80 12.21 +/- 0.30 1.504% * 3.1515% (0.13 1.00 0.02 0.02) = 1.180% kept HN VAL 18 - HN LEU 80 17.34 +/- 0.54 0.185% * 18.6466% (0.76 1.00 0.02 0.02) = 0.857% Distance limit 3.62 A violated in 20 structures by 2.42 A, eliminated. Peak unassigned. Peak 1325 (8.38, 8.09, 121.65 ppm): 8 chemical-shift based assignments, quality = 0.537, support = 3.92, residual support = 18.3: T HN ASN 35 - HN ALA 34 2.67 +/- 0.04 99.990% * 98.3004% (0.54 10.00 3.92 18.29) = 100.000% kept T HN ASN 35 - HN LEU 80 18.86 +/- 0.36 0.001% * 1.1889% (0.65 10.00 0.02 0.02) = 0.000% HN ALA 12 - HN ALA 34 16.98 +/- 2.89 0.003% * 0.1428% (0.78 1.00 0.02 0.02) = 0.000% HN PHE 97 - HN ALA 34 14.14 +/- 0.40 0.005% * 0.0442% (0.24 1.00 0.02 0.02) = 0.000% HN PHE 97 - HN LEU 80 17.94 +/- 0.51 0.001% * 0.0534% (0.29 1.00 0.02 0.02) = 0.000% HN ALA 12 - HN LEU 80 27.62 +/- 1.80 0.000% * 0.1727% (0.94 1.00 0.02 0.02) = 0.000% HN LEU 115 - HN LEU 80 24.19 +/- 0.52 0.000% * 0.0534% (0.29 1.00 0.02 0.02) = 0.000% HN LEU 115 - HN ALA 34 24.58 +/- 0.48 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 = 4.91, residual support = 33.4: HN LYS+ 81 - HN LEU 80 3.54 +/- 0.44 98.849% * 98.5859% (0.94 4.91 33.38) = 99.999% kept HE3 TRP 27 - HN LEU 80 8.90 +/- 0.43 0.537% * 0.0625% (0.15 0.02 6.76) = 0.000% HE3 TRP 27 - HN ALA 34 8.77 +/- 0.30 0.540% * 0.0517% (0.12 0.02 0.02) = 0.000% QD PHE 60 - HN LEU 80 14.02 +/- 0.50 0.035% * 0.3633% (0.85 0.02 0.02) = 0.000% QD PHE 60 - HN ALA 34 14.63 +/- 0.29 0.024% * 0.3004% (0.70 0.02 0.02) = 0.000% HN LYS+ 81 - HN ALA 34 19.56 +/- 0.57 0.004% * 0.3320% (0.78 0.02 0.02) = 0.000% HN LYS+ 66 - HN ALA 34 17.11 +/- 0.36 0.009% * 0.1377% (0.32 0.02 0.02) = 0.000% HN LYS+ 66 - HN LEU 80 23.14 +/- 0.59 0.002% * 0.1665% (0.39 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.04 A, kept. Peak 1327 (1.34, 8.16, 121.97 ppm): 13 chemical-shift based assignments, quality = 0.648, support = 1.74, residual support = 4.69: HG2 LYS+ 111 - HN GLU- 114 4.82 +/- 0.17 69.031% * 66.0090% (0.73 1.58 5.35) = 86.269% kept HB2 LYS+ 112 - HN GLU- 114 5.58 +/- 0.21 29.409% * 24.6177% (0.15 2.77 0.57) = 13.707% kept HB3 PRO 93 - HN GLU- 114 10.02 +/- 0.39 0.879% * 0.8797% (0.76 0.02 0.02) = 0.015% HB2 LEU 63 - HN GLU- 114 13.29 +/- 0.79 0.175% * 1.1283% (0.98 0.02 0.02) = 0.004% HB3 ASP- 44 - HN GLU- 114 14.09 +/- 0.51 0.115% * 1.1511% (1.00 0.02 0.02) = 0.003% HG3 LYS+ 106 - HN GLU- 114 12.24 +/- 0.33 0.265% * 0.2563% (0.22 0.02 0.02) = 0.001% QB ALA 124 - HN GLU- 114 16.31 +/- 0.67 0.048% * 1.1109% (0.97 0.02 0.02) = 0.001% QB ALA 84 - HN GLU- 114 17.39 +/- 0.23 0.032% * 0.9217% (0.80 0.02 0.02) = 0.001% HG LEU 98 - HN GLU- 114 17.90 +/- 1.00 0.028% * 1.0323% (0.90 0.02 0.02) = 0.001% HG2 LYS+ 99 - HN GLU- 114 21.08 +/- 0.39 0.010% * 0.5161% (0.45 0.02 0.02) = 0.000% HB3 LEU 80 - HN GLU- 114 24.27 +/- 1.15 0.004% * 1.0626% (0.92 0.02 0.02) = 0.000% HB2 LEU 31 - HN GLU- 114 26.33 +/- 0.52 0.003% * 0.9217% (0.80 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN GLU- 114 28.86 +/- 0.59 0.002% * 0.3926% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peaks: selected : 1095 with diagonal assignment : 129 without assignment possibility : 2 with one assignment possibility : 47 with multiple assignment possibilities : 917 with given assignment possibilities : 0 with unique volume contribution : 684 with multiple volume contributions : 280 eliminated by violation filter : 45 Peaks: selected : 1095 without assignment : 62 with assignment : 1033 with unique assignment : 776 with multiple assignment : 257 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 : 904 Atoms with eliminated volume contribution > 2.5: HN ALA 34 2.6 HN ASP- 62 2.7 Peak 1 (4.29, 4.29, 56.56 ppm): 2 diagonal assignments: * HA MET 11 - HA MET 11 (1.00) kept HA GLU- 14 - HA GLU- 14 (0.16) kept Peak 4 (2.08, 4.29, 56.56 ppm): 16 chemical-shift based assignments, quality = 0.549, support = 3.23, residual support = 47.4: O T HB2 GLU- 14 - HA GLU- 14 2.68 +/- 0.17 87.831% * 27.7351% (0.39 10.00 2.96 48.49) = 74.121% kept * O T HG2 MET 11 - HA MET 11 3.89 +/- 0.37 12.007% * 70.8328% (1.00 10.00 4.00 44.19) = 25.877% kept T HB2 GLU- 14 - HA MET 11 9.75 +/- 1.59 0.067% * 0.7068% (1.00 10.00 0.02 0.02) = 0.001% T HG2 MET 11 - HA GLU- 14 9.96 +/- 1.42 0.067% * 0.2780% (0.39 10.00 0.02 0.02) = 0.001% HB2 PRO 68 - HA GLU- 14 11.89 +/- 2.77 0.026% * 0.0077% (0.11 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA MET 11 17.29 +/- 3.02 0.002% * 0.0197% (0.28 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - HA GLU- 14 23.40 +/- 0.57 0.000% * 0.0272% (0.38 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HA GLU- 14 27.49 +/- 0.74 0.000% * 0.0487% (0.07 10.00 0.02 0.02) = 0.000% HG2 PRO 58 - HA MET 11 32.13 +/- 1.17 0.000% * 0.0694% (0.98 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HA MET 11 36.67 +/- 1.11 0.000% * 0.1241% (0.18 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA GLU- 14 25.23 +/- 1.10 0.000% * 0.0114% (0.16 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - HA GLU- 14 30.35 +/- 1.09 0.000% * 0.0272% (0.38 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - HA MET 11 39.04 +/- 1.81 0.000% * 0.0694% (0.98 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA MET 11 33.79 +/- 1.74 0.000% * 0.0291% (0.41 1.00 0.02 0.02) = 0.000% HB VAL 108 - HA GLU- 14 28.60 +/- 0.99 0.000% * 0.0038% (0.05 1.00 0.02 0.02) = 0.000% HB VAL 108 - HA MET 11 35.95 +/- 2.41 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 = 0.719, support = 3.53, residual support = 46.1: * O T HG3 MET 11 - HA MET 11 3.41 +/- 0.64 31.484% * 72.0852% (1.00 10.00 4.00 44.19) = 55.378% kept O T HB3 GLU- 14 - HA GLU- 14 2.86 +/- 0.22 68.334% * 26.7596% (0.37 10.00 2.96 48.49) = 44.619% kept T HB3 GLU- 14 - HA MET 11 9.72 +/- 1.91 0.099% * 0.6819% (0.95 10.00 0.02 0.02) = 0.002% T HG3 MET 11 - HA GLU- 14 9.91 +/- 1.37 0.075% * 0.2829% (0.39 10.00 0.02 0.02) = 0.001% HB3 GLN 30 - HA GLU- 14 14.67 +/- 0.89 0.004% * 0.0050% (0.07 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HA MET 11 22.02 +/- 3.45 0.001% * 0.0222% (0.31 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HA GLU- 14 17.80 +/- 1.30 0.001% * 0.0087% (0.12 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA MET 11 19.64 +/- 2.40 0.001% * 0.0126% (0.18 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HA GLU- 14 22.86 +/- 0.76 0.000% * 0.0194% (0.27 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA GLU- 14 21.63 +/- 0.59 0.000% * 0.0127% (0.18 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HA MET 11 29.52 +/- 2.50 0.000% * 0.0495% (0.69 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA MET 11 30.31 +/- 1.13 0.000% * 0.0323% (0.45 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA GLU- 14 30.49 +/- 0.78 0.000% * 0.0079% (0.11 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA MET 11 38.65 +/- 1.88 0.000% * 0.0200% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 4.45 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 = 0.553, support = 3.44, residual support = 46.0: O T HA GLU- 14 - HB2 GLU- 14 2.68 +/- 0.17 82.530% * 12.3427% (0.15 10.00 2.96 48.49) = 52.094% kept * O T HA MET 11 - HG2 MET 11 3.89 +/- 0.37 11.366% * 80.1721% (1.00 10.00 4.00 44.19) = 46.601% kept HA ALA 12 - HG2 MET 11 4.67 +/- 0.80 4.225% * 6.0242% (0.53 1.00 2.86 12.44) = 1.302% kept T HA GLU- 14 - HG2 MET 11 9.96 +/- 1.42 0.062% * 0.3296% (0.41 10.00 0.02 0.02) = 0.001% T HA MET 11 - HB2 GLU- 14 9.75 +/- 1.59 0.062% * 0.3002% (0.37 10.00 0.02 0.02) = 0.001% HA ALA 12 - HB2 GLU- 14 6.81 +/- 1.25 0.697% * 0.0158% (0.20 1.00 0.02 0.02) = 0.001% HA1 GLY 51 - HB2 ARG+ 54 6.14 +/- 0.76 0.880% * 0.0029% (0.04 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB2 ARG+ 54 7.71 +/- 0.52 0.164% * 0.0012% (0.01 1.00 0.02 0.02) = 0.000% HA THR 39 - HG2 MET 11 19.56 +/- 4.41 0.004% * 0.0390% (0.49 1.00 0.02 0.02) = 0.000% HA THR 39 - HB2 GLU- 14 16.75 +/- 1.55 0.002% * 0.0146% (0.18 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB2 ARG+ 54 15.04 +/- 0.51 0.003% * 0.0077% (0.10 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB2 GLU- 14 20.01 +/- 1.19 0.001% * 0.0300% (0.37 1.00 0.02 0.02) = 0.000% HB THR 77 - HB2 ARG+ 54 16.27 +/- 0.98 0.002% * 0.0076% (0.09 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HG2 MET 11 27.94 +/- 2.40 0.000% * 0.0800% (1.00 1.00 0.02 0.02) = 0.000% HA ILE 103 - HG2 MET 11 29.60 +/- 3.88 0.000% * 0.0740% (0.92 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 GLU- 14 24.18 +/- 1.07 0.000% * 0.0277% (0.35 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HB2 GLU- 14 23.60 +/- 1.10 0.000% * 0.0170% (0.21 1.00 0.02 0.02) = 0.000% HB THR 77 - HB2 GLU- 14 26.44 +/- 1.11 0.000% * 0.0294% (0.37 1.00 0.02 0.02) = 0.000% T HA GLU- 14 - HB2 ARG+ 54 27.49 +/- 0.74 0.000% * 0.0319% (0.04 10.00 0.02 0.02) = 0.000% HA SER 85 - HB2 ARG+ 54 23.03 +/- 0.73 0.000% * 0.0076% (0.09 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB2 GLU- 14 21.51 +/- 1.32 0.000% * 0.0046% (0.06 1.00 0.02 0.02) = 0.000% HB THR 77 - HG2 MET 11 35.09 +/- 2.13 0.000% * 0.0786% (0.98 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HG2 MET 11 32.09 +/- 2.18 0.000% * 0.0454% (0.57 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HB2 ARG+ 54 21.55 +/- 0.94 0.000% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% HA SER 85 - HB2 GLU- 14 29.63 +/- 1.00 0.000% * 0.0294% (0.37 1.00 0.02 0.02) = 0.000% HA SER 85 - HG2 MET 11 37.35 +/- 2.78 0.000% * 0.0786% (0.98 1.00 0.02 0.02) = 0.000% T HA MET 11 - HB2 ARG+ 54 36.67 +/- 1.11 0.000% * 0.0775% (0.10 10.00 0.02 0.02) = 0.000% HA ASP- 86 - HB2 GLU- 14 28.38 +/- 1.14 0.000% * 0.0146% (0.18 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 ARG+ 54 25.33 +/- 0.48 0.000% * 0.0072% (0.09 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HG2 MET 11 35.43 +/- 3.22 0.000% * 0.0390% (0.49 1.00 0.02 0.02) = 0.000% HA ALA 57 - HG2 MET 11 29.67 +/- 1.50 0.000% * 0.0124% (0.15 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 GLU- 14 30.72 +/- 1.36 0.000% * 0.0113% (0.14 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB2 ARG+ 54 25.98 +/- 0.51 0.000% * 0.0038% (0.05 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HG2 MET 11 39.27 +/- 1.46 0.000% * 0.0301% (0.38 1.00 0.02 0.02) = 0.000% HA THR 39 - HB2 ARG+ 54 29.79 +/- 0.64 0.000% * 0.0038% (0.05 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB2 ARG+ 54 33.70 +/- 0.89 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 = 0.89, support = 3.31, residual support = 44.8: * O T QB MET 11 - HG2 MET 11 2.27 +/- 0.15 56.235% * 80.4450% (1.00 10.00 3.31 44.19) = 85.987% kept O T QG GLU- 14 - HB2 GLU- 14 2.37 +/- 0.14 43.216% * 17.0553% (0.21 10.00 3.31 48.49) = 14.010% kept T QG GLU- 15 - HB2 GLU- 14 5.50 +/- 0.48 0.336% * 0.2188% (0.27 10.00 0.02 1.56) = 0.001% T QG GLU- 14 - HG2 MET 11 9.85 +/- 1.88 0.096% * 0.4554% (0.57 10.00 0.02 0.02) = 0.001% T QB MET 11 - HB2 GLU- 14 8.77 +/- 1.48 0.087% * 0.3012% (0.37 10.00 0.02 0.02) = 0.000% T QG GLU- 15 - HG2 MET 11 10.13 +/- 1.74 0.016% * 0.5842% (0.73 10.00 0.02 0.02) = 0.000% T HG3 GLU- 36 - HG2 MET 11 17.96 +/- 4.66 0.003% * 0.3019% (0.38 10.00 0.02 0.02) = 0.000% T HG3 GLU- 36 - HB2 GLU- 14 16.49 +/- 2.11 0.001% * 0.1131% (0.14 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 GLU- 14 12.41 +/- 1.49 0.003% * 0.0147% (0.18 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HB2 ARG+ 54 12.06 +/- 1.51 0.004% * 0.0029% (0.04 1.00 0.02 0.02) = 0.000% T HG12 ILE 119 - HB2 ARG+ 54 15.05 +/- 0.79 0.001% * 0.0120% (0.01 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HG2 MET 11 20.00 +/- 2.45 0.000% * 0.0392% (0.49 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 GLU- 14 17.45 +/- 1.27 0.000% * 0.0183% (0.23 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 ARG+ 54 14.77 +/- 0.53 0.001% * 0.0047% (0.06 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HB2 ARG+ 54 13.41 +/- 0.92 0.001% * 0.0024% (0.03 1.00 0.02 0.02) = 0.000% T QG GLU- 15 - HB2 ARG+ 54 23.89 +/- 0.85 0.000% * 0.0565% (0.07 10.00 0.02 0.02) = 0.000% T QG GLU- 14 - HB2 ARG+ 54 24.37 +/- 1.03 0.000% * 0.0440% (0.05 10.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HG2 MET 11 25.62 +/- 2.11 0.000% * 0.0488% (0.61 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB2 ARG+ 54 16.55 +/- 0.73 0.000% * 0.0032% (0.04 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HB2 GLU- 14 21.16 +/- 1.16 0.000% * 0.0075% (0.09 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 ARG+ 54 19.33 +/- 0.67 0.000% * 0.0038% (0.05 1.00 0.02 0.02) = 0.000% T QB MET 11 - HB2 ARG+ 54 32.50 +/- 0.99 0.000% * 0.0778% (0.10 10.00 0.02 0.02) = 0.000% QG GLN 90 - HB2 GLU- 14 25.48 +/- 1.55 0.000% * 0.0124% (0.15 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HG2 MET 11 29.81 +/- 2.13 0.000% * 0.0201% (0.25 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HB2 ARG+ 54 20.03 +/- 0.85 0.000% * 0.0019% (0.02 1.00 0.02 0.02) = 0.000% QG GLN 90 - HG2 MET 11 32.92 +/- 2.50 0.000% * 0.0331% (0.41 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 GLU- 14 23.55 +/- 1.68 0.000% * 0.0046% (0.06 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HB2 GLU- 14 26.60 +/- 1.52 0.000% * 0.0093% (0.12 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HG2 MET 11 32.70 +/- 2.46 0.000% * 0.0248% (0.31 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HG2 MET 11 29.90 +/- 2.41 0.000% * 0.0124% (0.15 1.00 0.02 0.02) = 0.000% T HG3 GLU- 36 - HB2 ARG+ 54 35.87 +/- 0.92 0.000% * 0.0292% (0.04 10.00 0.02 0.02) = 0.000% HG2 MET 92 - HB2 GLU- 14 31.44 +/- 1.23 0.000% * 0.0113% (0.14 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HG2 MET 11 39.74 +/- 2.22 0.000% * 0.0302% (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 = 45.3: * O T HG3 MET 11 - HG2 MET 11 1.75 +/- 0.00 49.987% * 72.5786% (1.00 10.00 4.00 44.19) = 73.842% kept O T HB3 GLU- 14 - HB2 GLU- 14 1.75 +/- 0.00 49.988% * 25.7103% (0.35 10.00 3.00 48.49) = 26.158% kept T HB3 GLU- 14 - HG2 MET 11 9.97 +/- 1.98 0.013% * 0.6866% (0.95 10.00 0.02 0.02) = 0.000% T HG3 MET 11 - HB2 GLU- 14 9.73 +/- 1.84 0.009% * 0.2718% (0.37 10.00 0.02 0.02) = 0.000% HB3 PRO 58 - HB2 ARG+ 54 10.05 +/- 1.04 0.002% * 0.0031% (0.04 1.00 0.02 0.02) = 0.000% T HB3 PRO 58 - HB2 GLU- 14 22.71 +/- 1.41 0.000% * 0.1219% (0.17 10.00 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 GLU- 14 13.62 +/- 0.95 0.000% * 0.0048% (0.07 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HB2 ARG+ 54 12.53 +/- 1.42 0.001% * 0.0020% (0.03 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HG2 MET 11 22.05 +/- 3.92 0.000% * 0.0224% (0.31 1.00 0.02 0.02) = 0.000% T HB3 PRO 58 - HG2 MET 11 29.71 +/- 1.52 0.000% * 0.3254% (0.45 10.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 MET 11 20.55 +/- 2.92 0.000% * 0.0127% (0.18 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HB2 GLU- 14 18.01 +/- 1.51 0.000% * 0.0084% (0.12 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HB2 GLU- 14 22.68 +/- 0.99 0.000% * 0.0187% (0.26 1.00 0.02 0.02) = 0.000% T HB3 GLU- 14 - HB2 ARG+ 54 28.14 +/- 1.22 0.000% * 0.0664% (0.09 10.00 0.02 0.02) = 0.000% HB3 MET 96 - HB2 ARG+ 54 19.30 +/- 0.44 0.000% * 0.0048% (0.07 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HG2 MET 11 29.89 +/- 3.05 0.000% * 0.0499% (0.69 1.00 0.02 0.02) = 0.000% T HB3 GLN 30 - HB2 ARG+ 54 25.86 +/- 0.57 0.000% * 0.0123% (0.02 10.00 0.02 0.02) = 0.000% T HG3 MET 11 - HB2 ARG+ 54 36.44 +/- 1.24 0.000% * 0.0702% (0.10 10.00 0.02 0.02) = 0.000% HB2 MET 92 - HB2 GLU- 14 30.60 +/- 1.40 0.000% * 0.0076% (0.10 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HB2 ARG+ 54 26.32 +/- 0.76 0.000% * 0.0022% (0.03 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 MET 11 38.83 +/- 2.37 0.000% * 0.0202% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 11 (4.29, 1.92, 30.22 ppm): 24 chemical-shift based assignments, quality = 0.798, support = 3.74, residual support = 44.6: * O T HA MET 11 - HG3 MET 11 3.41 +/- 0.64 29.363% * 80.7594% (1.00 10.00 4.00 44.19) = 75.470% kept O T HA GLU- 14 - HB3 GLU- 14 2.86 +/- 0.22 60.436% * 11.7874% (0.15 10.00 2.96 48.49) = 22.672% kept HA ALA 12 - HG3 MET 11 4.35 +/- 0.93 9.458% * 6.1682% (0.53 1.00 2.90 12.44) = 1.857% kept T HA MET 11 - HB3 GLU- 14 9.72 +/- 1.91 0.087% * 0.2867% (0.36 10.00 0.02 0.02) = 0.001% T HA GLU- 14 - HG3 MET 11 9.91 +/- 1.37 0.066% * 0.3320% (0.41 10.00 0.02 0.02) = 0.001% HA ALA 12 - HB3 GLU- 14 6.95 +/- 1.30 0.584% * 0.0151% (0.19 1.00 0.02 0.02) = 0.000% HA THR 39 - HG3 MET 11 19.87 +/- 4.30 0.002% * 0.0393% (0.49 1.00 0.02 0.02) = 0.000% HA THR 39 - HB3 GLU- 14 16.26 +/- 1.54 0.003% * 0.0140% (0.17 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB3 GLU- 14 19.72 +/- 1.08 0.001% * 0.0286% (0.35 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HG3 MET 11 28.02 +/- 2.28 0.000% * 0.0806% (1.00 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB3 GLU- 14 23.73 +/- 1.41 0.000% * 0.0265% (0.33 1.00 0.02 0.02) = 0.000% HA ILE 103 - HG3 MET 11 29.81 +/- 3.76 0.000% * 0.0746% (0.92 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HB3 GLU- 14 23.48 +/- 1.07 0.000% * 0.0162% (0.20 1.00 0.02 0.02) = 0.000% HB THR 77 - HB3 GLU- 14 26.25 +/- 1.10 0.000% * 0.0281% (0.35 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HG3 MET 11 31.86 +/- 2.22 0.000% * 0.0457% (0.57 1.00 0.02 0.02) = 0.000% HB THR 77 - HG3 MET 11 34.99 +/- 2.08 0.000% * 0.0792% (0.98 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB3 GLU- 14 21.38 +/- 1.07 0.000% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% HA SER 85 - HB3 GLU- 14 29.33 +/- 1.03 0.000% * 0.0281% (0.35 1.00 0.02 0.02) = 0.000% HA SER 85 - HG3 MET 11 37.28 +/- 2.71 0.000% * 0.0792% (0.98 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB3 GLU- 14 28.02 +/- 1.20 0.000% * 0.0140% (0.17 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HG3 MET 11 35.38 +/- 3.14 0.000% * 0.0393% (0.49 1.00 0.02 0.02) = 0.000% HA ALA 57 - HG3 MET 11 29.78 +/- 1.38 0.000% * 0.0125% (0.15 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB3 GLU- 14 30.63 +/- 1.12 0.000% * 0.0108% (0.13 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HG3 MET 11 39.29 +/- 1.39 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 = 0.838, support = 3.31, residual support = 45.1: * O T QB MET 11 - HG3 MET 11 2.48 +/- 0.14 43.675% * 81.3901% (1.00 10.00 3.31 44.19) = 79.742% kept O T QG GLU- 14 - HB3 GLU- 14 2.38 +/- 0.13 55.186% * 16.3595% (0.20 10.00 3.31 48.49) = 20.252% kept T QG GLU- 15 - HB3 GLU- 14 5.16 +/- 0.77 0.953% * 0.2098% (0.26 10.00 0.02 1.56) = 0.004% T QG GLU- 14 - HG3 MET 11 9.68 +/- 1.85 0.068% * 0.4608% (0.57 10.00 0.02 0.02) = 0.001% T QB MET 11 - HB3 GLU- 14 8.78 +/- 1.74 0.094% * 0.2890% (0.36 10.00 0.02 0.02) = 0.001% T QG GLU- 15 - HG3 MET 11 10.30 +/- 1.79 0.014% * 0.5910% (0.73 10.00 0.02 0.02) = 0.000% T HG3 GLU- 36 - HG3 MET 11 17.95 +/- 4.48 0.002% * 0.3055% (0.38 10.00 0.02 0.02) = 0.000% T HG3 GLU- 36 - HB3 GLU- 14 16.07 +/- 2.19 0.001% * 0.1084% (0.13 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB3 GLU- 14 12.09 +/- 1.61 0.005% * 0.0141% (0.17 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HG3 MET 11 20.13 +/- 2.31 0.000% * 0.0396% (0.49 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB3 GLU- 14 17.19 +/- 1.07 0.000% * 0.0175% (0.22 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HG3 MET 11 25.69 +/- 2.02 0.000% * 0.0494% (0.61 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HB3 GLU- 14 21.04 +/- 1.10 0.000% * 0.0072% (0.09 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB3 GLU- 14 25.27 +/- 1.69 0.000% * 0.0119% (0.15 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HG3 MET 11 29.60 +/- 2.14 0.000% * 0.0203% (0.25 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 GLU- 14 23.27 +/- 1.56 0.000% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HB3 GLU- 14 26.31 +/- 1.52 0.000% * 0.0089% (0.11 1.00 0.02 0.02) = 0.000% QG GLN 90 - HG3 MET 11 32.86 +/- 2.36 0.000% * 0.0335% (0.41 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HG3 MET 11 32.92 +/- 2.17 0.000% * 0.0251% (0.31 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HG3 MET 11 30.21 +/- 2.32 0.000% * 0.0126% (0.15 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HB3 GLU- 14 31.21 +/- 1.34 0.000% * 0.0108% (0.13 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HG3 MET 11 39.80 +/- 2.13 0.000% * 0.0305% (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 = 45.3: * O T HG2 MET 11 - HG3 MET 11 1.75 +/- 0.00 49.988% * 71.8618% (1.00 10.00 4.00 44.19) = 73.842% kept O T HB2 GLU- 14 - HB3 GLU- 14 1.75 +/- 0.00 49.989% * 25.4564% (0.35 10.00 3.00 48.49) = 26.158% kept T HB2 GLU- 14 - HG3 MET 11 9.73 +/- 1.84 0.009% * 0.7170% (1.00 10.00 0.02 0.02) = 0.000% T HG2 MET 11 - HB3 GLU- 14 9.97 +/- 1.98 0.013% * 0.2551% (0.36 10.00 0.02 0.02) = 0.000% HB2 PRO 68 - HB3 GLU- 14 12.79 +/- 2.50 0.001% * 0.0071% (0.10 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HG3 MET 11 16.89 +/- 3.25 0.000% * 0.0200% (0.28 1.00 0.02 0.02) = 0.000% T HG2 PRO 58 - HG3 MET 11 31.83 +/- 1.41 0.000% * 0.7044% (0.98 10.00 0.02 0.02) = 0.000% T HG3 PRO 52 - HG3 MET 11 39.12 +/- 1.73 0.000% * 0.7044% (0.98 10.00 0.02 0.02) = 0.000% HG2 PRO 58 - HB3 GLU- 14 24.23 +/- 1.12 0.000% * 0.0250% (0.35 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HB3 GLU- 14 28.14 +/- 1.22 0.000% * 0.0447% (0.06 10.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HG3 MET 11 36.44 +/- 1.24 0.000% * 0.1259% (0.18 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HB3 GLU- 14 25.33 +/- 1.03 0.000% * 0.0105% (0.15 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - HB3 GLU- 14 30.48 +/- 1.29 0.000% * 0.0250% (0.35 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HG3 MET 11 33.89 +/- 1.96 0.000% * 0.0295% (0.41 1.00 0.02 0.02) = 0.000% HB VAL 108 - HB3 GLU- 14 28.36 +/- 1.39 0.000% * 0.0035% (0.05 1.00 0.02 0.02) = 0.000% HB VAL 108 - HG3 MET 11 36.27 +/- 2.63 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 = 0.904, support = 3.41, residual support = 44.6: * O T HA MET 11 - QB MET 11 2.29 +/- 0.12 50.308% * 78.5418% (1.00 10.00 3.39 44.19) = 88.885% kept O T HA GLU- 14 - QG GLU- 14 2.42 +/- 0.48 46.596% * 10.4787% (0.13 10.00 3.58 48.49) = 10.984% kept T HA GLU- 14 - QG GLU- 15 4.98 +/- 0.65 0.736% * 7.7845% (0.10 10.00 2.75 1.56) = 0.129% HA ALA 12 - QB MET 11 4.11 +/- 0.20 1.527% * 0.0413% (0.53 1.00 0.02 12.44) = 0.001% HA ALA 12 - QG GLU- 14 6.91 +/- 1.08 0.717% * 0.0134% (0.17 1.00 0.02 0.02) = 0.000% T HA GLU- 14 - QB MET 11 8.83 +/- 1.06 0.025% * 0.3229% (0.41 10.00 0.02 0.02) = 0.000% T HA MET 11 - QG GLU- 14 9.65 +/- 1.59 0.023% * 0.2549% (0.32 10.00 0.02 0.02) = 0.000% T HA MET 11 - QG GLU- 15 10.31 +/- 1.31 0.008% * 0.1894% (0.24 10.00 0.02 0.02) = 0.000% HA ALA 12 - QG GLU- 15 8.44 +/- 1.48 0.035% * 0.0100% (0.13 1.00 0.02 0.02) = 0.000% T HA ASP- 44 - QG GLU- 15 15.51 +/- 1.18 0.001% * 0.1889% (0.24 10.00 0.02 0.02) = 0.000% HA THR 39 - QG GLU- 15 10.45 +/- 1.67 0.008% * 0.0092% (0.12 1.00 0.02 0.02) = 0.000% T HA ASP- 44 - QG GLU- 14 17.27 +/- 1.02 0.000% * 0.2543% (0.32 10.00 0.02 0.02) = 0.000% HA THR 39 - HG3 GLU- 36 10.23 +/- 1.36 0.008% * 0.0048% (0.06 1.00 0.02 0.02) = 0.000% HA MET 11 - HG3 GLU- 36 16.78 +/- 4.34 0.004% * 0.0098% (0.12 1.00 0.02 0.02) = 0.000% HA THR 39 - QB MET 11 17.30 +/- 3.75 0.001% * 0.0382% (0.49 1.00 0.02 0.02) = 0.000% T HA ASP- 44 - QB MET 11 24.83 +/- 1.90 0.000% * 0.7837% (1.00 10.00 0.02 0.02) = 0.000% HA THR 39 - QG GLU- 14 15.21 +/- 1.18 0.001% * 0.0124% (0.16 1.00 0.02 0.02) = 0.000% T HA GLU- 79 - QB MET 11 28.40 +/- 2.17 0.000% * 0.4447% (0.57 10.00 0.02 0.02) = 0.000% HA ALA 12 - HG3 GLU- 36 17.61 +/- 3.78 0.001% * 0.0051% (0.07 1.00 0.02 0.02) = 0.000% HA ILE 103 - QG GLU- 15 17.76 +/- 1.59 0.000% * 0.0175% (0.22 1.00 0.02 0.02) = 0.000% HA ILE 103 - QB MET 11 26.23 +/- 3.27 0.000% * 0.0725% (0.92 1.00 0.02 0.02) = 0.000% HA ILE 103 - HG3 GLU- 36 17.98 +/- 0.57 0.000% * 0.0090% (0.12 1.00 0.02 0.02) = 0.000% HA ILE 103 - QG GLU- 14 21.42 +/- 0.98 0.000% * 0.0235% (0.30 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QG GLU- 14 20.26 +/- 1.70 0.000% * 0.0144% (0.18 1.00 0.02 0.02) = 0.000% HB THR 77 - QG GLU- 14 22.80 +/- 1.43 0.000% * 0.0250% (0.32 1.00 0.02 0.02) = 0.000% T HA GLU- 79 - HG3 GLU- 36 26.16 +/- 0.74 0.000% * 0.0554% (0.07 10.00 0.02 0.02) = 0.000% HA GLU- 14 - HG3 GLU- 36 17.58 +/- 1.85 0.000% * 0.0040% (0.05 1.00 0.02 0.02) = 0.000% HB THR 77 - QG GLU- 15 23.05 +/- 1.03 0.000% * 0.0186% (0.24 1.00 0.02 0.02) = 0.000% HA ALA 57 - QG GLU- 14 18.47 +/- 0.91 0.000% * 0.0039% (0.05 1.00 0.02 0.02) = 0.000% HA ALA 57 - QG GLU- 15 17.46 +/- 0.66 0.000% * 0.0029% (0.04 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QG GLU- 15 21.82 +/- 1.11 0.000% * 0.0107% (0.14 1.00 0.02 0.02) = 0.000% HB THR 77 - QB MET 11 31.14 +/- 1.88 0.000% * 0.0770% (0.98 1.00 0.02 0.02) = 0.000% HA SER 85 - QG GLU- 14 25.84 +/- 1.40 0.000% * 0.0250% (0.32 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HG3 GLU- 36 21.95 +/- 0.42 0.000% * 0.0098% (0.12 1.00 0.02 0.02) = 0.000% HA SER 85 - QG GLU- 15 25.10 +/- 1.34 0.000% * 0.0186% (0.24 1.00 0.02 0.02) = 0.000% HA SER 85 - QB MET 11 33.07 +/- 2.45 0.000% * 0.0770% (0.98 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QG GLU- 14 24.85 +/- 1.40 0.000% * 0.0124% (0.16 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QG GLU- 15 23.70 +/- 1.63 0.000% * 0.0092% (0.12 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QB MET 11 31.31 +/- 2.82 0.000% * 0.0382% (0.49 1.00 0.02 0.02) = 0.000% HA ALA 57 - QB MET 11 26.52 +/- 1.08 0.000% * 0.0121% (0.15 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HG3 GLU- 36 23.14 +/- 1.00 0.000% * 0.0048% (0.06 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QG GLU- 14 26.55 +/- 1.12 0.000% * 0.0096% (0.12 1.00 0.02 0.02) = 0.000% HA SER 85 - HG3 GLU- 36 26.77 +/- 0.75 0.000% * 0.0096% (0.12 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QG GLU- 15 26.47 +/- 0.77 0.000% * 0.0071% (0.09 1.00 0.02 0.02) = 0.000% HB THR 77 - HG3 GLU- 36 28.65 +/- 0.48 0.000% * 0.0096% (0.12 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QB MET 11 35.04 +/- 1.23 0.000% * 0.0295% (0.38 1.00 0.02 0.02) = 0.000% HA ALA 57 - HG3 GLU- 36 28.31 +/- 0.76 0.000% * 0.0015% (0.02 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HG3 GLU- 36 36.93 +/- 0.43 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 = 0.865, support = 3.31, residual support = 45.0: * O T HG2 MET 11 - QB MET 11 2.27 +/- 0.15 55.915% * 73.8446% (1.00 10.00 3.31 44.19) = 80.042% kept O T HB2 GLU- 14 - QG GLU- 14 2.37 +/- 0.14 43.050% * 23.9110% (0.32 10.00 3.31 48.49) = 19.955% kept T HB2 GLU- 14 - QB MET 11 8.77 +/- 1.48 0.087% * 0.7368% (1.00 10.00 0.02 0.02) = 0.001% T HB2 GLU- 14 - QG GLU- 15 5.50 +/- 0.48 0.334% * 0.1776% (0.24 10.00 0.02 1.56) = 0.001% T HG2 MET 11 - QG GLU- 14 9.85 +/- 1.88 0.092% * 0.2396% (0.32 10.00 0.02 0.02) = 0.000% T HG2 MET 11 - QG GLU- 15 10.13 +/- 1.74 0.016% * 0.1780% (0.24 10.00 0.02 0.02) = 0.000% HB2 PRO 68 - QG GLU- 15 6.94 +/- 2.07 0.496% * 0.0049% (0.07 1.00 0.02 0.02) = 0.000% T HG2 MET 11 - HG3 GLU- 36 17.96 +/- 4.66 0.003% * 0.0920% (0.12 10.00 0.02 0.02) = 0.000% T HB2 GLU- 14 - HG3 GLU- 36 16.49 +/- 2.11 0.001% * 0.0918% (0.12 10.00 0.02 0.02) = 0.000% HB2 PRO 68 - QG GLU- 14 11.84 +/- 2.49 0.006% * 0.0067% (0.09 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - QB MET 11 14.88 +/- 2.81 0.001% * 0.0205% (0.28 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - QG GLU- 15 19.22 +/- 0.66 0.000% * 0.0175% (0.24 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - QG GLU- 14 21.15 +/- 0.73 0.000% * 0.0235% (0.32 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - QG GLU- 14 24.37 +/- 1.03 0.000% * 0.0420% (0.06 10.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - QG GLU- 15 23.89 +/- 0.85 0.000% * 0.0312% (0.04 10.00 0.02 0.02) = 0.000% HG2 PRO 58 - QB MET 11 28.32 +/- 1.11 0.000% * 0.0724% (0.98 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - QB MET 11 32.50 +/- 0.99 0.000% * 0.1293% (0.18 10.00 0.02 0.02) = 0.000% T HG2 PRO 58 - HG3 GLU- 36 31.13 +/- 1.07 0.000% * 0.0902% (0.12 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - QG GLU- 14 22.06 +/- 1.28 0.000% * 0.0099% (0.13 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - QG GLU- 15 20.92 +/- 0.98 0.000% * 0.0073% (0.10 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HG3 GLU- 36 18.32 +/- 1.54 0.000% * 0.0026% (0.03 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - QG GLU- 14 26.55 +/- 1.18 0.000% * 0.0235% (0.32 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - QG GLU- 15 25.83 +/- 1.21 0.000% * 0.0175% (0.24 1.00 0.02 0.02) = 0.000% T HG3 PRO 52 - HG3 GLU- 36 34.86 +/- 0.74 0.000% * 0.0902% (0.12 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - QB MET 11 30.12 +/- 1.66 0.000% * 0.0304% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - QB MET 11 34.82 +/- 1.61 0.000% * 0.0724% (0.98 1.00 0.02 0.02) = 0.000% HB VAL 108 - QG GLU- 15 22.76 +/- 1.50 0.000% * 0.0024% (0.03 1.00 0.02 0.02) = 0.000% HB VAL 108 - QG GLU- 14 25.04 +/- 1.33 0.000% * 0.0032% (0.04 1.00 0.02 0.02) = 0.000% HB VAL 108 - QB MET 11 32.13 +/- 2.34 0.000% * 0.0100% (0.14 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HG3 GLU- 36 35.87 +/- 0.92 0.000% * 0.0161% (0.02 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HG3 GLU- 36 29.51 +/- 0.59 0.000% * 0.0038% (0.05 1.00 0.02 0.02) = 0.000% HB VAL 108 - HG3 GLU- 36 27.95 +/- 0.71 0.000% * 0.0012% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 20 (1.92, 2.29, 36.10 ppm): 28 chemical-shift based assignments, quality = 0.806, support = 3.31, residual support = 45.4: * O T HG3 MET 11 - QB MET 11 2.48 +/- 0.14 43.666% * 75.1074% (1.00 10.00 3.31 44.19) = 72.048% kept O T HB3 GLU- 14 - QG GLU- 14 2.38 +/- 0.13 55.174% * 23.0568% (0.31 10.00 3.31 48.49) = 27.947% kept T HB3 GLU- 14 - QG GLU- 15 5.16 +/- 0.77 0.953% * 0.1713% (0.23 10.00 0.02 1.56) = 0.004% T HB3 GLU- 14 - QB MET 11 8.78 +/- 1.74 0.094% * 0.7105% (0.95 10.00 0.02 0.02) = 0.001% T HG3 MET 11 - QG GLU- 14 9.68 +/- 1.85 0.068% * 0.2437% (0.32 10.00 0.02 0.02) = 0.000% T HG3 MET 11 - QG GLU- 15 10.30 +/- 1.79 0.014% * 0.1811% (0.24 10.00 0.02 0.02) = 0.000% T HG3 MET 11 - HG3 GLU- 36 17.95 +/- 4.48 0.002% * 0.0936% (0.12 10.00 0.02 0.02) = 0.000% T HB3 GLU- 14 - HG3 GLU- 36 16.07 +/- 2.19 0.001% * 0.0885% (0.12 10.00 0.02 0.02) = 0.000% HB2 LEU 40 - QG GLU- 15 11.27 +/- 1.75 0.008% * 0.0056% (0.07 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QG GLU- 15 11.28 +/- 1.55 0.007% * 0.0032% (0.04 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QG GLU- 14 11.82 +/- 1.41 0.005% * 0.0043% (0.06 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - QB MET 11 19.57 +/- 3.33 0.000% * 0.0232% (0.31 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 GLU- 36 11.77 +/- 0.28 0.004% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QB MET 11 18.05 +/- 2.54 0.000% * 0.0132% (0.18 1.00 0.02 0.02) = 0.000% HB3 MET 96 - QG GLU- 15 17.46 +/- 1.42 0.000% * 0.0124% (0.17 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - QG GLU- 14 16.16 +/- 0.95 0.001% * 0.0075% (0.10 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HG3 GLU- 36 14.14 +/- 1.13 0.001% * 0.0029% (0.04 1.00 0.02 0.02) = 0.000% HB3 MET 96 - QG GLU- 14 19.78 +/- 1.17 0.000% * 0.0167% (0.22 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG GLU- 15 17.65 +/- 0.65 0.000% * 0.0081% (0.11 1.00 0.02 0.02) = 0.000% T HB2 MET 92 - QG GLU- 14 26.57 +/- 1.05 0.000% * 0.0678% (0.09 10.00 0.02 0.02) = 0.000% T HB2 MET 92 - QG GLU- 15 25.45 +/- 1.25 0.000% * 0.0503% (0.07 10.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG GLU- 14 19.70 +/- 0.74 0.000% * 0.0109% (0.15 1.00 0.02 0.02) = 0.000% HB3 MET 96 - QB MET 11 26.51 +/- 2.54 0.000% * 0.0516% (0.69 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QB MET 11 26.65 +/- 1.05 0.000% * 0.0337% (0.45 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HG3 GLU- 36 20.66 +/- 0.41 0.000% * 0.0064% (0.09 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QB MET 11 34.56 +/- 1.94 0.000% * 0.0209% (0.28 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG3 GLU- 36 30.00 +/- 1.15 0.000% * 0.0042% (0.06 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG3 GLU- 36 32.49 +/- 0.65 0.000% * 0.0026% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 26 (4.31, 4.31, 53.06 ppm): 1 diagonal assignment: * HA ALA 12 - HA ALA 12 (0.75) kept Peak 27 (1.39, 4.31, 53.06 ppm): 13 chemical-shift based assignments, quality = 0.821, support = 2.0, residual support = 12.2: * O T QB ALA 12 - HA ALA 12 2.13 +/- 0.02 99.997% * 99.1918% (0.82 10.00 2.00 12.16) = 100.000% kept HG3 LYS+ 33 - HA ALA 12 15.36 +/- 3.12 0.002% * 0.0992% (0.82 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA ALA 12 18.92 +/- 1.49 0.000% * 0.0876% (0.72 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA ALA 12 19.47 +/- 1.14 0.000% * 0.0940% (0.78 1.00 0.02 0.02) = 0.000% HB VAL 42 - HA ALA 12 21.31 +/- 1.72 0.000% * 0.0940% (0.78 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA ALA 12 22.35 +/- 2.18 0.000% * 0.0761% (0.63 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA ALA 12 20.33 +/- 1.04 0.000% * 0.0470% (0.39 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA ALA 12 30.02 +/- 2.97 0.000% * 0.0840% (0.69 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA ALA 12 27.03 +/- 1.33 0.000% * 0.0292% (0.24 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ALA 12 31.51 +/- 2.08 0.000% * 0.0636% (0.53 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA ALA 12 30.46 +/- 3.39 0.000% * 0.0431% (0.36 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ALA 12 36.32 +/- 1.23 0.000% * 0.0761% (0.63 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA ALA 12 31.48 +/- 1.12 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 = 0.819, support = 2.0, residual support = 12.1: * O T HA ALA 12 - QB ALA 12 2.13 +/- 0.02 96.488% * 95.7840% (0.82 10.00 2.00 12.16) = 99.868% kept HA MET 11 - QB ALA 12 3.76 +/- 0.08 3.196% * 3.8172% (0.24 1.00 2.77 12.44) = 0.132% HA GLU- 14 - QB ALA 12 5.78 +/- 0.59 0.315% * 0.1045% (0.89 1.00 0.02 0.02) = 0.000% HA LEU 104 - QB ALA 12 25.18 +/- 2.18 0.000% * 0.1045% (0.89 1.00 0.02 0.02) = 0.000% HA ASP- 44 - QB ALA 12 21.05 +/- 1.06 0.000% * 0.0246% (0.21 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QB ALA 12 27.24 +/- 1.66 0.000% * 0.0990% (0.85 1.00 0.02 0.02) = 0.000% HA TRP 87 - QB ALA 12 26.98 +/- 1.58 0.000% * 0.0275% (0.24 1.00 0.02 0.02) = 0.000% HB THR 77 - QB ALA 12 26.45 +/- 1.25 0.000% * 0.0193% (0.17 1.00 0.02 0.02) = 0.000% HA SER 85 - QB ALA 12 28.64 +/- 1.40 0.000% * 0.0193% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 29 (1.39, 1.39, 19.22 ppm): 1 diagonal assignment: * QB ALA 12 - QB ALA 12 (0.89) kept Peak 30 (4.41, 4.41, 58.75 ppm): 3 diagonal assignments: * HA SER 13 - HA SER 13 (1.00) kept HA THR 46 - HA THR 46 (0.39) kept HA SER 37 - HA SER 37 (0.30) kept Peak 31 (3.86, 4.41, 58.75 ppm): 24 chemical-shift based assignments, quality = 0.938, support = 1.98, residual support = 9.85: * O T QB SER 13 - HA SER 13 2.44 +/- 0.12 77.981% * 64.1257% (1.00 10.00 1.93 7.65) = 87.468% kept O T HB3 SER 37 - HA SER 37 3.03 +/- 0.06 21.363% * 33.5377% (0.51 10.00 2.31 25.18) = 12.532% kept HB THR 39 - HA SER 37 5.71 +/- 0.32 0.553% * 0.0354% (0.53 1.00 0.02 3.09) = 0.000% T HB3 SER 37 - HA SER 13 14.86 +/- 2.60 0.003% * 0.6276% (0.95 10.00 0.02 0.02) = 0.000% T QB SER 13 - HA SER 37 15.29 +/- 3.40 0.004% * 0.3545% (0.53 10.00 0.02 0.02) = 0.000% HA ILE 89 - HA THR 46 9.21 +/- 0.58 0.029% * 0.0380% (0.57 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HA THR 46 8.40 +/- 0.42 0.050% * 0.0137% (0.21 1.00 0.02 0.02) = 0.000% HB THR 39 - HA SER 13 15.06 +/- 2.28 0.002% * 0.0662% (1.00 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA SER 37 11.05 +/- 0.46 0.010% * 0.0099% (0.15 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA SER 13 14.80 +/- 2.07 0.003% * 0.0184% (0.28 1.00 0.02 0.02) = 0.000% HB THR 118 - HA THR 46 14.47 +/- 0.27 0.002% * 0.0244% (0.37 1.00 0.02 0.02) = 0.000% T QB SER 13 - HA THR 46 23.26 +/- 1.15 0.000% * 0.4015% (0.61 10.00 0.02 0.02) = 0.000% HB3 SER 82 - HA THR 46 16.05 +/- 0.42 0.001% * 0.0348% (0.52 1.00 0.02 0.02) = 0.000% T HB3 SER 37 - HA THR 46 24.13 +/- 0.56 0.000% * 0.3798% (0.57 10.00 0.02 0.02) = 0.000% HB THR 39 - HA THR 46 21.88 +/- 0.45 0.000% * 0.0401% (0.60 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA THR 46 19.46 +/- 0.35 0.000% * 0.0112% (0.17 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HA SER 37 24.50 +/- 0.92 0.000% * 0.0308% (0.46 1.00 0.02 0.02) = 0.000% HB THR 118 - HA SER 37 23.93 +/- 0.35 0.000% * 0.0215% (0.32 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HA SER 13 28.72 +/- 1.65 0.000% * 0.0576% (0.87 1.00 0.02 0.02) = 0.000% HB THR 118 - HA SER 13 27.67 +/- 1.20 0.000% * 0.0402% (0.61 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA SER 37 26.86 +/- 0.36 0.000% * 0.0335% (0.51 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA SER 13 30.73 +/- 1.13 0.000% * 0.0628% (0.95 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HA SER 13 33.48 +/- 0.93 0.000% * 0.0226% (0.34 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HA SER 37 34.88 +/- 0.56 0.000% * 0.0121% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 32 (4.41, 3.86, 64.22 ppm): 22 chemical-shift based assignments, quality = 0.939, support = 1.98, residual support = 9.94: * O T HA SER 13 - QB SER 13 2.44 +/- 0.12 77.829% * 63.0953% (1.00 10.00 1.93 7.65) = 86.953% kept O T HA SER 37 - HB3 SER 37 3.03 +/- 0.06 21.328% * 34.5448% (0.53 10.00 2.31 25.18) = 13.046% kept HA GLU- 15 - QB SER 13 6.79 +/- 0.94 0.253% * 0.0653% (1.00 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB3 SER 37 5.83 +/- 0.26 0.447% * 0.0136% (0.21 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB3 SER 37 7.71 +/- 0.25 0.083% * 0.0577% (0.88 1.00 0.02 0.02) = 0.000% T HA SER 13 - HB3 SER 37 14.86 +/- 2.60 0.003% * 0.6102% (0.93 10.00 0.02 0.02) = 0.000% T HA SER 37 - QB SER 13 15.29 +/- 3.40 0.004% * 0.3696% (0.57 10.00 0.02 0.02) = 0.000% HA GLN 17 - QB SER 13 10.74 +/- 0.86 0.012% * 0.0370% (0.57 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB3 SER 37 11.87 +/- 1.02 0.007% * 0.0610% (0.93 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB3 SER 37 9.10 +/- 0.36 0.030% * 0.0083% (0.13 1.00 0.02 0.02) = 0.000% HA LEU 40 - QB SER 13 17.81 +/- 2.55 0.001% * 0.0618% (0.95 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB3 SER 37 15.31 +/- 0.57 0.001% * 0.0345% (0.53 1.00 0.02 0.02) = 0.000% T HA THR 46 - QB SER 13 23.26 +/- 1.15 0.000% * 0.4223% (0.65 10.00 0.02 0.02) = 0.000% T HA THR 46 - HB3 SER 37 24.13 +/- 0.56 0.000% * 0.3947% (0.60 10.00 0.02 0.02) = 0.000% HA PRO 58 - QB SER 13 20.11 +/- 1.29 0.000% * 0.0651% (1.00 1.00 0.02 0.02) = 0.000% HA ASN 35 - QB SER 13 18.45 +/- 3.08 0.001% * 0.0145% (0.22 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB3 SER 37 18.53 +/- 1.16 0.000% * 0.0208% (0.32 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB3 SER 37 23.59 +/- 0.55 0.000% * 0.0609% (0.93 1.00 0.02 0.02) = 0.000% HA LEU 123 - QB SER 13 20.65 +/- 1.48 0.000% * 0.0223% (0.34 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - QB SER 13 19.60 +/- 2.49 0.000% * 0.0088% (0.14 1.00 0.02 0.02) = 0.000% HA ILE 56 - QB SER 13 24.22 +/- 1.06 0.000% * 0.0163% (0.25 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB3 SER 37 25.37 +/- 0.91 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 = 0.969, support = 3.01, residual support = 48.3: * O T HB2 GLU- 14 - HA GLU- 14 2.68 +/- 0.17 87.828% * 70.8449% (1.00 10.00 2.96 48.49) = 94.918% kept O T HG2 MET 11 - HA MET 11 3.89 +/- 0.37 12.006% * 27.7398% (0.39 10.00 4.00 44.19) = 5.081% kept T HG2 MET 11 - HA GLU- 14 9.96 +/- 1.42 0.067% * 0.7069% (1.00 10.00 0.02 0.02) = 0.001% T HB2 GLU- 14 - HA MET 11 9.75 +/- 1.59 0.067% * 0.2780% (0.39 10.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA GLU- 14 11.89 +/- 2.77 0.026% * 0.0219% (0.31 1.00 0.02 0.02) = 0.000% QB GLN 32 - HA GLU- 14 16.10 +/- 0.93 0.002% * 0.0109% (0.15 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA MET 11 17.29 +/- 3.02 0.002% * 0.0086% (0.12 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - HA GLU- 14 23.40 +/- 0.57 0.000% * 0.0702% (0.99 1.00 0.02 0.02) = 0.000% QB GLN 32 - HA MET 11 17.54 +/- 2.95 0.002% * 0.0043% (0.06 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HA GLU- 14 27.49 +/- 0.74 0.000% * 0.1093% (0.15 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA GLU- 14 25.23 +/- 1.10 0.000% * 0.0266% (0.38 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - HA GLU- 14 30.35 +/- 1.09 0.000% * 0.0702% (0.99 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - HA MET 11 32.13 +/- 1.17 0.000% * 0.0276% (0.39 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HA MET 11 36.67 +/- 1.11 0.000% * 0.0429% (0.06 10.00 0.02 0.02) = 0.000% HG3 PRO 52 - HA MET 11 39.04 +/- 1.81 0.000% * 0.0276% (0.39 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA MET 11 33.79 +/- 1.74 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 = 0.849, support = 3.54, residual support = 47.1: * O T QG GLU- 14 - HA GLU- 14 2.42 +/- 0.48 47.388% * 45.0668% (1.00 10.00 3.58 48.49) = 79.479% kept O T QB MET 11 - HA MET 11 2.29 +/- 0.12 51.795% * 10.0127% (0.22 10.00 3.39 44.19) = 19.300% kept T QG GLU- 15 - HA GLU- 14 4.98 +/- 0.65 0.754% * 43.4925% (0.97 10.00 2.75 1.56) = 1.221% kept T QB MET 11 - HA GLU- 14 8.83 +/- 1.06 0.027% * 0.2551% (0.57 10.00 0.02 0.02) = 0.000% T QG GLU- 14 - HA MET 11 9.65 +/- 1.59 0.025% * 0.1769% (0.39 10.00 0.02 0.02) = 0.000% T QG GLU- 15 - HA MET 11 10.31 +/- 1.31 0.008% * 0.1707% (0.38 10.00 0.02 0.02) = 0.000% T HB2 ASP- 44 - HA GLU- 14 17.29 +/- 0.70 0.000% * 0.4497% (1.00 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA GLU- 14 12.12 +/- 1.01 0.002% * 0.0447% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA GLU- 14 15.94 +/- 1.26 0.000% * 0.0139% (0.31 1.00 0.02 0.02) = 0.000% T HB2 ASP- 44 - HA MET 11 25.49 +/- 1.63 0.000% * 0.1765% (0.39 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA MET 11 19.97 +/- 1.88 0.000% * 0.0175% (0.39 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA GLU- 14 22.71 +/- 1.01 0.000% * 0.0310% (0.69 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA MET 11 19.26 +/- 2.94 0.000% * 0.0055% (0.12 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA GLU- 14 25.85 +/- 1.61 0.000% * 0.0435% (0.97 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA MET 11 30.31 +/- 2.12 0.000% * 0.0121% (0.27 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA MET 11 32.42 +/- 2.25 0.000% * 0.0171% (0.38 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA GLU- 14 31.61 +/- 0.94 0.000% * 0.0100% (0.22 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA MET 11 39.89 +/- 1.60 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 = 0.98, support = 2.97, residual support = 48.3: * O T HA GLU- 14 - HB2 GLU- 14 2.68 +/- 0.17 83.368% * 81.8188% (1.00 10.00 2.96 48.49) = 97.658% kept O T HA MET 11 - HG2 MET 11 3.89 +/- 0.37 11.521% * 12.5962% (0.15 10.00 4.00 44.19) = 2.078% kept HA ALA 12 - HG2 MET 11 4.67 +/- 0.80 4.274% * 4.2893% (0.37 1.00 2.86 12.44) = 0.262% HA ALA 12 - HB2 GLU- 14 6.81 +/- 1.25 0.704% * 0.0802% (0.98 1.00 0.02 0.02) = 0.001% T HA MET 11 - HB2 GLU- 14 9.75 +/- 1.59 0.063% * 0.3364% (0.41 10.00 0.02 0.02) = 0.000% T HA GLU- 14 - HG2 MET 11 9.96 +/- 1.42 0.062% * 0.3064% (0.37 10.00 0.02 0.02) = 0.000% HA ASP- 44 - HB2 GLU- 14 20.01 +/- 1.19 0.001% * 0.0307% (0.38 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB2 ARG+ 54 15.04 +/- 0.51 0.003% * 0.0045% (0.06 1.00 0.02 0.02) = 0.000% T HA GLU- 14 - HB2 ARG+ 54 27.49 +/- 0.74 0.000% * 0.1203% (0.15 10.00 0.02 0.02) = 0.000% HB THR 77 - HB2 ARG+ 54 16.27 +/- 0.98 0.002% * 0.0037% (0.05 1.00 0.02 0.02) = 0.000% HA LEU 104 - HB2 GLU- 14 26.65 +/- 1.16 0.000% * 0.0655% (0.80 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB2 GLU- 14 28.38 +/- 1.14 0.000% * 0.0811% (0.99 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 GLU- 14 24.18 +/- 1.07 0.000% * 0.0182% (0.22 1.00 0.02 0.02) = 0.000% HB THR 77 - HB2 GLU- 14 26.44 +/- 1.11 0.000% * 0.0253% (0.31 1.00 0.02 0.02) = 0.000% HA LEU 104 - HG2 MET 11 31.48 +/- 3.97 0.000% * 0.0245% (0.30 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB2 ARG+ 54 25.98 +/- 0.51 0.000% * 0.0119% (0.15 1.00 0.02 0.02) = 0.000% HA SER 85 - HB2 GLU- 14 29.63 +/- 1.00 0.000% * 0.0253% (0.31 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HG2 MET 11 27.94 +/- 2.40 0.000% * 0.0115% (0.14 1.00 0.02 0.02) = 0.000% HA LEU 104 - HB2 ARG+ 54 26.31 +/- 0.39 0.000% * 0.0096% (0.12 1.00 0.02 0.02) = 0.000% HA SER 85 - HB2 ARG+ 54 23.03 +/- 0.73 0.000% * 0.0037% (0.05 1.00 0.02 0.02) = 0.000% HA TRP 87 - HB2 GLU- 14 27.83 +/- 1.10 0.000% * 0.0111% (0.14 1.00 0.02 0.02) = 0.000% T HA MET 11 - HB2 ARG+ 54 36.67 +/- 1.11 0.000% * 0.0495% (0.06 10.00 0.02 0.02) = 0.000% HA ASP- 86 - HG2 MET 11 35.43 +/- 3.22 0.000% * 0.0304% (0.37 1.00 0.02 0.02) = 0.000% HA ILE 103 - HG2 MET 11 29.60 +/- 3.88 0.000% * 0.0068% (0.08 1.00 0.02 0.02) = 0.000% HA TRP 87 - HB2 ARG+ 54 23.07 +/- 0.56 0.000% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 ARG+ 54 25.33 +/- 0.48 0.000% * 0.0027% (0.03 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB2 ARG+ 54 33.70 +/- 0.89 0.000% * 0.0118% (0.14 1.00 0.02 0.02) = 0.000% HB THR 77 - HG2 MET 11 35.09 +/- 2.13 0.000% * 0.0095% (0.12 1.00 0.02 0.02) = 0.000% HA SER 85 - HG2 MET 11 37.35 +/- 2.78 0.000% * 0.0095% (0.12 1.00 0.02 0.02) = 0.000% HA TRP 87 - HG2 MET 11 34.95 +/- 3.28 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 = 0.83, support = 3.31, residual support = 47.6: * O T QG GLU- 14 - HB2 GLU- 14 2.37 +/- 0.14 43.217% * 80.2785% (1.00 10.00 3.31 48.49) = 78.371% kept O T QB MET 11 - HG2 MET 11 2.27 +/- 0.15 56.238% * 17.0200% (0.21 10.00 3.31 44.19) = 21.622% kept T QG GLU- 15 - HB2 GLU- 14 5.50 +/- 0.48 0.336% * 0.7747% (0.97 10.00 0.02 1.56) = 0.006% T QB MET 11 - HB2 GLU- 14 8.77 +/- 1.48 0.087% * 0.4545% (0.57 10.00 0.02 0.02) = 0.001% T QG GLU- 14 - HG2 MET 11 9.85 +/- 1.88 0.096% * 0.3006% (0.37 10.00 0.02 0.02) = 0.001% T QG GLU- 15 - HG2 MET 11 10.13 +/- 1.74 0.016% * 0.2901% (0.36 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 GLU- 14 12.41 +/- 1.49 0.003% * 0.0796% (0.99 1.00 0.02 0.02) = 0.000% T HG12 ILE 119 - HB2 ARG+ 54 15.05 +/- 0.79 0.001% * 0.0811% (0.10 10.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 GLU- 14 14.44 +/- 1.37 0.001% * 0.0248% (0.31 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 GLU- 14 17.45 +/- 1.27 0.000% * 0.0801% (1.00 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 ARG+ 54 14.77 +/- 0.53 0.001% * 0.0118% (0.15 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB2 ARG+ 54 12.43 +/- 1.31 0.003% * 0.0026% (0.03 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HG2 MET 11 20.00 +/- 2.45 0.000% * 0.0298% (0.37 1.00 0.02 0.02) = 0.000% T QG GLU- 15 - HB2 ARG+ 54 23.89 +/- 0.85 0.000% * 0.1139% (0.14 10.00 0.02 0.02) = 0.000% T QG GLU- 14 - HB2 ARG+ 54 24.37 +/- 1.03 0.000% * 0.1181% (0.15 10.00 0.02 0.02) = 0.000% QG GLN 90 - HB2 ARG+ 54 16.55 +/- 0.73 0.000% * 0.0114% (0.14 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 GLU- 14 23.55 +/- 1.68 0.000% * 0.0551% (0.69 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB2 GLU- 14 25.48 +/- 1.55 0.000% * 0.0775% (0.97 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HG2 MET 11 20.57 +/- 3.19 0.000% * 0.0093% (0.12 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 ARG+ 54 19.33 +/- 0.67 0.000% * 0.0117% (0.15 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HG2 MET 11 25.62 +/- 2.11 0.000% * 0.0300% (0.37 1.00 0.02 0.02) = 0.000% T QB MET 11 - HB2 ARG+ 54 32.50 +/- 0.99 0.000% * 0.0668% (0.08 10.00 0.02 0.02) = 0.000% HG12 ILE 119 - HG2 MET 11 29.90 +/- 2.41 0.000% * 0.0207% (0.26 1.00 0.02 0.02) = 0.000% QG GLN 90 - HG2 MET 11 32.92 +/- 2.50 0.000% * 0.0290% (0.36 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB2 GLU- 14 31.71 +/- 1.25 0.000% * 0.0179% (0.22 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 ARG+ 54 29.84 +/- 0.81 0.000% * 0.0036% (0.05 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HG2 MET 11 40.04 +/- 2.03 0.000% * 0.0067% (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 = 0.891, support = 3.55, residual support = 47.4: * O T HA GLU- 14 - QG GLU- 14 2.42 +/- 0.48 46.606% * 49.0011% (1.00 10.00 3.58 48.49) = 86.358% kept O T HA MET 11 - QB MET 11 2.29 +/- 0.12 50.320% * 6.5375% (0.13 10.00 3.39 44.19) = 12.439% kept T HA GLU- 14 - QG GLU- 15 4.98 +/- 0.65 0.736% * 43.1135% (0.88 10.00 2.75 1.56) = 1.200% kept HA ALA 12 - QG GLU- 14 6.91 +/- 1.08 0.717% * 0.0480% (0.98 1.00 0.02 0.02) = 0.001% HA ALA 12 - QB MET 11 4.11 +/- 0.20 1.527% * 0.0156% (0.32 1.00 0.02 12.44) = 0.001% T HA MET 11 - QG GLU- 14 9.65 +/- 1.59 0.023% * 0.2014% (0.41 10.00 0.02 0.02) = 0.000% T HA GLU- 14 - QB MET 11 8.83 +/- 1.06 0.025% * 0.1590% (0.32 10.00 0.02 0.02) = 0.000% HA ALA 12 - QG GLU- 15 8.44 +/- 1.48 0.036% * 0.0423% (0.86 1.00 0.02 0.02) = 0.000% T HA MET 11 - QG GLU- 15 10.31 +/- 1.31 0.008% * 0.1772% (0.36 10.00 0.02 0.02) = 0.000% T HA ASP- 44 - QG GLU- 15 15.51 +/- 1.18 0.001% * 0.1618% (0.33 10.00 0.02 0.02) = 0.000% T HA ASP- 44 - QG GLU- 14 17.27 +/- 1.02 0.000% * 0.1839% (0.38 10.00 0.02 0.02) = 0.000% HA LEU 104 - QG GLU- 15 19.45 +/- 1.62 0.000% * 0.0345% (0.70 1.00 0.02 0.02) = 0.000% HA ILE 103 - QG GLU- 15 17.76 +/- 1.59 0.000% * 0.0096% (0.20 1.00 0.02 0.02) = 0.000% T HA ASP- 44 - QB MET 11 24.83 +/- 1.90 0.000% * 0.0597% (0.12 10.00 0.02 0.02) = 0.000% HA ASP- 86 - QG GLU- 15 23.70 +/- 1.63 0.000% * 0.0427% (0.87 1.00 0.02 0.02) = 0.000% HA LEU 104 - QG GLU- 14 23.68 +/- 0.89 0.000% * 0.0392% (0.80 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QG GLU- 14 24.85 +/- 1.40 0.000% * 0.0486% (0.99 1.00 0.02 0.02) = 0.000% HA ILE 103 - QG GLU- 14 21.42 +/- 0.98 0.000% * 0.0109% (0.22 1.00 0.02 0.02) = 0.000% HB THR 77 - QG GLU- 14 22.80 +/- 1.43 0.000% * 0.0151% (0.31 1.00 0.02 0.02) = 0.000% HB THR 77 - QG GLU- 15 23.05 +/- 1.03 0.000% * 0.0133% (0.27 1.00 0.02 0.02) = 0.000% HA SER 85 - QG GLU- 14 25.84 +/- 1.40 0.000% * 0.0151% (0.31 1.00 0.02 0.02) = 0.000% HA SER 85 - QG GLU- 15 25.10 +/- 1.34 0.000% * 0.0133% (0.27 1.00 0.02 0.02) = 0.000% HA TRP 87 - QG GLU- 15 22.57 +/- 1.55 0.000% * 0.0058% (0.12 1.00 0.02 0.02) = 0.000% HA LEU 104 - QB MET 11 27.95 +/- 3.36 0.000% * 0.0127% (0.26 1.00 0.02 0.02) = 0.000% HA TRP 87 - QG GLU- 14 24.36 +/- 1.26 0.000% * 0.0066% (0.14 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QB MET 11 31.31 +/- 2.82 0.000% * 0.0158% (0.32 1.00 0.02 0.02) = 0.000% HA ILE 103 - QB MET 11 26.23 +/- 3.27 0.000% * 0.0035% (0.07 1.00 0.02 0.02) = 0.000% HB THR 77 - QB MET 11 31.14 +/- 1.88 0.000% * 0.0049% (0.10 1.00 0.02 0.02) = 0.000% HA SER 85 - QB MET 11 33.07 +/- 2.45 0.000% * 0.0049% (0.10 1.00 0.02 0.02) = 0.000% HA TRP 87 - QB MET 11 30.94 +/- 2.80 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 = 0.864, support = 3.31, residual support = 47.6: * O T HB3 GLU- 14 - QG GLU- 14 2.38 +/- 0.13 55.185% * 74.4402% (1.00 10.00 3.31 48.49) = 80.442% kept O T HG3 MET 11 - QB MET 11 2.48 +/- 0.14 43.674% * 22.8520% (0.31 10.00 3.31 44.19) = 19.544% kept T HB3 GLU- 14 - QG GLU- 15 5.16 +/- 0.77 0.953% * 0.6550% (0.88 10.00 0.02 1.56) = 0.012% T HG3 MET 11 - QG GLU- 14 9.68 +/- 1.85 0.068% * 0.7042% (0.95 10.00 0.02 0.02) = 0.001% T HB3 GLU- 14 - QB MET 11 8.78 +/- 1.74 0.094% * 0.2416% (0.32 10.00 0.02 0.02) = 0.000% T HG3 MET 11 - QG GLU- 15 10.30 +/- 1.79 0.014% * 0.6196% (0.83 10.00 0.02 0.02) = 0.000% HB2 LEU 40 - QG GLU- 15 11.27 +/- 1.75 0.008% * 0.0319% (0.43 1.00 0.02 0.02) = 0.000% HB3 MET 96 - QG GLU- 15 17.46 +/- 1.42 0.000% * 0.0568% (0.76 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - QG GLU- 14 16.16 +/- 0.95 0.001% * 0.0362% (0.49 1.00 0.02 0.02) = 0.000% HB3 MET 96 - QG GLU- 14 19.78 +/- 1.17 0.000% * 0.0646% (0.87 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG GLU- 15 17.65 +/- 0.65 0.000% * 0.0182% (0.24 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - QB MET 11 19.57 +/- 3.33 0.000% * 0.0118% (0.16 1.00 0.02 0.02) = 0.000% T HB2 MET 92 - QG GLU- 15 25.45 +/- 1.25 0.000% * 0.1011% (0.14 10.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG GLU- 14 19.70 +/- 0.74 0.000% * 0.0207% (0.28 1.00 0.02 0.02) = 0.000% T HB2 MET 92 - QG GLU- 14 26.57 +/- 1.05 0.000% * 0.1149% (0.15 10.00 0.02 0.02) = 0.000% HB3 MET 96 - QB MET 11 26.51 +/- 2.54 0.000% * 0.0210% (0.28 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QB MET 11 26.65 +/- 1.05 0.000% * 0.0067% (0.09 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QB MET 11 34.56 +/- 1.94 0.000% * 0.0037% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 50 (4.41, 4.41, 56.54 ppm): 3 diagonal assignments: * HA GLU- 15 - HA GLU- 15 (1.00) kept HA LEU 40 - HA LEU 40 (0.76) kept HA ASN 35 - HA ASN 35 (0.04) kept Peak 51 (2.27, 4.41, 56.54 ppm): 27 chemical-shift based assignments, quality = 0.998, support = 2.17, residual support = 9.47: * O T QG GLU- 15 - HA GLU- 15 2.52 +/- 0.55 92.434% * 49.8424% (1.00 10.00 2.13 10.06) = 92.957% kept T QG GLU- 14 - HA GLU- 15 4.65 +/- 0.72 7.257% * 48.1014% (0.97 10.00 2.77 1.56) = 7.043% kept T QB MET 11 - HA GLU- 15 11.12 +/- 1.14 0.024% * 0.3619% (0.73 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA GLU- 15 8.09 +/- 1.20 0.186% * 0.0460% (0.92 1.00 0.02 0.02) = 0.000% T QG GLU- 15 - HA LEU 40 11.87 +/- 1.64 0.011% * 0.4031% (0.81 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA LEU 40 10.22 +/- 0.34 0.035% * 0.0372% (0.75 1.00 0.02 0.02) = 0.000% T QG GLU- 14 - HA LEU 40 16.31 +/- 1.00 0.002% * 0.3890% (0.78 10.00 0.02 0.02) = 0.000% T QG GLU- 15 - HA ASN 35 13.69 +/- 1.77 0.004% * 0.0924% (0.19 10.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA GLU- 15 13.78 +/- 0.51 0.006% * 0.0489% (0.98 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA LEU 40 13.29 +/- 0.41 0.007% * 0.0395% (0.79 1.00 0.02 0.02) = 0.000% T QB MET 11 - HA LEU 40 19.94 +/- 3.37 0.001% * 0.2927% (0.59 10.00 0.02 0.02) = 0.000% T QG GLU- 14 - HA ASN 35 16.87 +/- 1.29 0.002% * 0.0892% (0.18 10.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA LEU 40 14.84 +/- 0.88 0.005% * 0.0212% (0.43 1.00 0.02 0.02) = 0.000% T QB MET 11 - HA ASN 35 19.41 +/- 3.88 0.001% * 0.0671% (0.13 10.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA GLU- 15 14.57 +/- 0.84 0.004% * 0.0099% (0.20 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA ASN 35 14.37 +/- 0.36 0.004% * 0.0085% (0.17 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA GLU- 15 18.82 +/- 1.17 0.001% * 0.0262% (0.53 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA LEU 40 20.51 +/- 0.50 0.001% * 0.0350% (0.70 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA ASN 35 12.54 +/- 0.26 0.011% * 0.0018% (0.04 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA LEU 40 16.17 +/- 0.32 0.002% * 0.0080% (0.16 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA ASN 35 17.39 +/- 0.38 0.001% * 0.0091% (0.18 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA GLU- 15 23.33 +/- 1.20 0.000% * 0.0432% (0.87 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA ASN 35 21.79 +/- 0.64 0.000% * 0.0080% (0.16 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA ASN 35 21.72 +/- 0.91 0.000% * 0.0049% (0.10 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA LEU 40 24.97 +/- 0.58 0.000% * 0.0055% (0.11 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA GLU- 15 28.43 +/- 0.65 0.000% * 0.0067% (0.14 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA ASN 35 28.75 +/- 0.59 0.000% * 0.0013% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.35 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 = 3.12, residual support = 10.1: * O T QB GLU- 15 - HA GLU- 15 2.44 +/- 0.16 98.059% * 95.2027% (1.00 10.00 3.12 10.06) = 99.995% kept T HB2 GLN 17 - HA GLU- 15 6.14 +/- 0.14 0.407% * 0.9520% (1.00 10.00 0.02 0.88) = 0.004% T HB3 PRO 68 - HA GLU- 15 9.08 +/- 2.54 0.114% * 0.7623% (0.80 10.00 0.02 0.02) = 0.001% HB ILE 19 - HA GLU- 15 7.30 +/- 0.36 0.151% * 0.0539% (0.57 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA LEU 40 6.48 +/- 0.48 0.332% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% T QB GLU- 15 - HA LEU 40 12.53 +/- 1.13 0.007% * 0.7699% (0.81 10.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA ASN 35 5.72 +/- 0.60 0.784% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% T HB3 PRO 68 - HA LEU 40 13.11 +/- 0.90 0.005% * 0.6165% (0.65 10.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA GLU- 15 10.45 +/- 1.58 0.025% * 0.0463% (0.49 1.00 0.02 0.02) = 0.000% T HB2 GLN 17 - HA LEU 40 16.20 +/- 0.53 0.001% * 0.7699% (0.81 10.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA LEU 40 12.30 +/- 2.29 0.015% * 0.0375% (0.39 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA GLU- 15 10.99 +/- 0.69 0.014% * 0.0391% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA GLU- 15 10.60 +/- 0.72 0.017% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA LEU 40 12.53 +/- 0.49 0.006% * 0.0436% (0.46 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA LEU 40 11.03 +/- 0.49 0.013% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA LEU 40 13.59 +/- 0.43 0.004% * 0.0317% (0.33 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA ASN 35 9.80 +/- 0.35 0.026% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA ASN 35 11.66 +/- 0.30 0.009% * 0.0073% (0.08 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HA LEU 40 16.54 +/- 0.64 0.001% * 0.0498% (0.52 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA ASN 35 14.46 +/- 1.02 0.003% * 0.0177% (0.19 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA GLU- 15 19.32 +/- 0.74 0.000% * 0.0901% (0.95 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA ASN 35 13.80 +/- 0.37 0.003% * 0.0100% (0.10 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA LEU 40 20.67 +/- 0.63 0.000% * 0.0728% (0.76 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA LEU 40 15.86 +/- 0.62 0.001% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA LEU 40 21.60 +/- 0.48 0.000% * 0.0763% (0.80 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA ASN 35 16.96 +/- 0.69 0.001% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA GLU- 15 18.89 +/- 1.13 0.001% * 0.0212% (0.22 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HA GLU- 15 22.98 +/- 1.03 0.000% * 0.0616% (0.65 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA ASN 35 18.20 +/- 0.63 0.001% * 0.0141% (0.15 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA ASN 35 17.81 +/- 2.09 0.001% * 0.0086% (0.09 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA ASN 35 19.60 +/- 0.57 0.000% * 0.0177% (0.19 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA GLU- 15 20.03 +/- 0.85 0.000% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA GLU- 15 27.48 +/- 0.60 0.000% * 0.0944% (0.99 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HA ASN 35 21.93 +/- 0.73 0.000% * 0.0114% (0.12 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA ASN 35 27.56 +/- 0.65 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA ASN 35 22.97 +/- 0.71 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 = 2.15, residual support = 9.52: * O T HA GLU- 15 - QG GLU- 15 2.52 +/- 0.55 84.805% * 48.6624% (1.00 10.00 2.13 10.06) = 93.726% kept T HA GLU- 15 - QG GLU- 14 4.65 +/- 0.72 5.949% * 42.8155% (0.88 10.00 2.77 1.56) = 5.785% kept HA SER 13 - QG GLU- 14 5.09 +/- 0.65 2.642% * 5.6403% (0.88 1.00 2.63 6.65) = 0.338% HA SER 13 - QG GLU- 15 5.95 +/- 1.41 5.571% * 1.1850% (1.00 1.00 0.49 0.02) = 0.150% HA GLN 17 - QG GLU- 15 6.74 +/- 0.35 0.310% * 0.0276% (0.57 1.00 0.02 0.88) = 0.000% HA SER 13 - QB MET 11 6.32 +/- 0.61 0.557% * 0.0117% (0.24 1.00 0.02 0.02) = 0.000% T HA LEU 40 - QG GLU- 15 11.87 +/- 1.64 0.009% * 0.4603% (0.95 10.00 0.02 0.02) = 0.000% HA GLN 17 - QG GLU- 14 8.41 +/- 0.70 0.092% * 0.0242% (0.50 1.00 0.02 0.02) = 0.000% T HA GLU- 15 - QB MET 11 11.12 +/- 1.14 0.018% * 0.1173% (0.24 10.00 0.02 0.02) = 0.000% T HA LEU 40 - QG GLU- 14 16.31 +/- 1.00 0.002% * 0.4050% (0.83 10.00 0.02 0.02) = 0.000% T HA ASN 35 - QG GLU- 15 13.69 +/- 1.77 0.003% * 0.1083% (0.22 10.00 0.02 0.02) = 0.000% HA SER 37 - QG GLU- 15 11.34 +/- 1.61 0.011% * 0.0276% (0.57 1.00 0.02 0.02) = 0.000% T HA ASN 35 - QG GLU- 14 16.87 +/- 1.29 0.001% * 0.0953% (0.20 10.00 0.02 0.02) = 0.000% HA PRO 58 - QG GLU- 15 16.21 +/- 0.60 0.002% * 0.0486% (1.00 1.00 0.02 0.02) = 0.000% HA SER 37 - QG GLU- 14 14.93 +/- 1.43 0.003% * 0.0242% (0.50 1.00 0.02 0.02) = 0.000% T HA LEU 40 - QB MET 11 19.94 +/- 3.37 0.001% * 0.1110% (0.23 10.00 0.02 0.02) = 0.000% HA SER 37 - QB MET 11 15.21 +/- 4.32 0.009% * 0.0066% (0.14 1.00 0.02 0.02) = 0.000% HA LEU 123 - QG GLU- 15 15.34 +/- 1.27 0.003% * 0.0166% (0.34 1.00 0.02 0.02) = 0.000% HA PRO 58 - QG GLU- 14 17.79 +/- 0.79 0.001% * 0.0427% (0.88 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - QG GLU- 15 13.69 +/- 1.64 0.004% * 0.0066% (0.14 1.00 0.02 0.02) = 0.000% T HA ASN 35 - QB MET 11 19.41 +/- 3.88 0.001% * 0.0261% (0.05 10.00 0.02 0.02) = 0.000% HA THR 46 - QG GLU- 14 19.57 +/- 1.15 0.001% * 0.0277% (0.57 1.00 0.02 0.02) = 0.000% HA THR 46 - QG GLU- 15 19.23 +/- 0.83 0.001% * 0.0315% (0.65 1.00 0.02 0.02) = 0.000% HA GLN 17 - QB MET 11 15.73 +/- 0.91 0.002% * 0.0066% (0.14 1.00 0.02 0.02) = 0.000% HA LEU 123 - QG GLU- 14 20.16 +/- 0.98 0.000% * 0.0146% (0.30 1.00 0.02 0.02) = 0.000% HA ILE 56 - QG GLU- 15 19.71 +/- 0.95 0.000% * 0.0121% (0.25 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - QG GLU- 14 18.04 +/- 0.94 0.001% * 0.0058% (0.12 1.00 0.02 0.02) = 0.000% HA ILE 56 - QG GLU- 14 21.59 +/- 0.83 0.000% * 0.0107% (0.22 1.00 0.02 0.02) = 0.000% HA PRO 58 - QB MET 11 25.17 +/- 0.96 0.000% * 0.0117% (0.24 1.00 0.02 0.02) = 0.000% HA LEU 123 - QB MET 11 23.75 +/- 2.56 0.000% * 0.0040% (0.08 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - QB MET 11 21.62 +/- 3.46 0.000% * 0.0016% (0.03 1.00 0.02 0.02) = 0.000% HA THR 46 - QB MET 11 28.01 +/- 1.40 0.000% * 0.0076% (0.16 1.00 0.02 0.02) = 0.000% HA ILE 56 - QB MET 11 29.02 +/- 1.33 0.000% * 0.0029% (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 = 83.4: * O T HB2 GLN 17 - HA GLN 17 2.55 +/- 0.06 99.083% * 97.7872% (1.00 10.00 4.00 83.38) = 99.993% kept T QB GLU- 15 - HA GLN 17 6.53 +/- 0.18 0.362% * 0.9779% (1.00 10.00 0.02 0.88) = 0.004% T HB3 PRO 68 - HA GLN 17 8.23 +/- 2.57 0.367% * 0.7830% (0.80 10.00 0.02 0.02) = 0.003% HB ILE 19 - HA GLN 17 8.04 +/- 0.24 0.104% * 0.0554% (0.57 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA GLN 17 9.48 +/- 1.69 0.068% * 0.0476% (0.49 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA GLN 17 13.52 +/- 0.77 0.005% * 0.0402% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA GLN 17 12.63 +/- 0.62 0.007% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HA GLN 17 19.24 +/- 0.82 0.001% * 0.0633% (0.65 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA GLN 17 15.54 +/- 0.75 0.002% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA GLN 17 21.40 +/- 0.51 0.000% * 0.0925% (0.95 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA GLN 17 22.84 +/- 0.52 0.000% * 0.0969% (0.99 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA GLN 17 20.54 +/- 0.68 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 = 83.4: * O T QG GLN 17 - HA GLN 17 2.91 +/- 0.51 99.775% * 98.5118% (0.76 10.00 4.31 83.38) = 99.998% kept T HB VAL 70 - HA GLN 17 8.92 +/- 0.74 0.210% * 1.0767% (0.84 10.00 0.02 0.02) = 0.002% HB2 MET 96 - HA GLN 17 15.63 +/- 0.45 0.006% * 0.1278% (0.99 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA GLN 17 16.89 +/- 1.11 0.004% * 0.0730% (0.57 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA GLN 17 18.98 +/- 0.90 0.002% * 0.0834% (0.65 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA GLN 17 18.96 +/- 0.70 0.002% * 0.0440% (0.34 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HA GLN 17 21.17 +/- 0.52 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 = 0.202, support = 3.6, residual support = 50.0: * O T HA GLN 17 - HB2 GLN 17 2.55 +/- 0.06 42.734% * 57.9333% (0.24 10.00 4.00 83.38) = 54.478% kept O T HA GLU- 15 - QB GLU- 15 2.44 +/- 0.16 56.179% * 36.8149% (0.15 10.00 3.12 10.06) = 45.511% kept T HA GLN 17 - HB3 PRO 68 8.23 +/- 2.57 0.150% * 1.4535% (0.61 10.00 0.02 0.02) = 0.005% T HA GLN 17 - QB GLU- 15 6.53 +/- 0.18 0.151% * 0.6503% (0.27 10.00 0.02 0.88) = 0.002% T HA GLU- 15 - HB2 GLN 17 6.14 +/- 0.14 0.223% * 0.3280% (0.14 10.00 0.02 0.88) = 0.002% T HA GLU- 15 - HB3 PRO 68 9.08 +/- 2.54 0.064% * 0.8229% (0.34 10.00 0.02 0.02) = 0.001% HA SER 13 - QB GLU- 15 5.55 +/- 0.42 0.463% * 0.0368% (0.15 1.00 0.02 0.02) = 0.000% T HA LEU 40 - HB3 PRO 68 13.11 +/- 0.90 0.003% * 0.5455% (0.23 10.00 0.02 0.02) = 0.000% T HA LEU 40 - QB GLU- 15 12.53 +/- 1.13 0.004% * 0.2441% (0.10 10.00 0.02 0.02) = 0.000% HA SER 13 - HB3 PRO 68 13.50 +/- 3.09 0.005% * 0.0823% (0.34 1.00 0.02 0.02) = 0.000% HA SER 37 - QB GLU- 15 11.95 +/- 1.03 0.005% * 0.0650% (0.27 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 GLN 17 11.68 +/- 0.69 0.005% * 0.0328% (0.14 1.00 0.02 0.02) = 0.000% T HA LEU 40 - HB2 GLN 17 16.20 +/- 0.53 0.001% * 0.2174% (0.09 10.00 0.02 0.02) = 0.000% HA PRO 58 - HB2 GLN 17 11.70 +/- 0.48 0.005% * 0.0305% (0.13 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB3 PRO 68 14.19 +/- 0.44 0.001% * 0.0882% (0.37 1.00 0.02 0.02) = 0.000% HA SER 37 - HB3 PRO 68 16.01 +/- 0.89 0.001% * 0.1454% (0.61 1.00 0.02 0.02) = 0.000% HA VAL 42 - QB GLU- 15 13.42 +/- 0.82 0.002% * 0.0394% (0.16 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB3 PRO 68 15.28 +/- 1.38 0.001% * 0.0765% (0.32 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB2 GLN 17 13.57 +/- 0.31 0.002% * 0.0351% (0.15 1.00 0.02 0.02) = 0.000% HA THR 46 - HB2 GLN 17 15.27 +/- 0.47 0.001% * 0.0574% (0.24 1.00 0.02 0.02) = 0.000% HA PRO 58 - QB GLU- 15 16.18 +/- 0.48 0.001% * 0.0342% (0.14 1.00 0.02 0.02) = 0.000% HA THR 46 - HB3 PRO 68 21.91 +/- 1.30 0.000% * 0.1441% (0.60 1.00 0.02 0.02) = 0.000% HA SER 37 - HB2 GLN 17 19.13 +/- 0.74 0.000% * 0.0579% (0.24 1.00 0.02 0.02) = 0.000% HA THR 46 - QB GLU- 15 19.57 +/- 0.54 0.000% * 0.0645% (0.27 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 = 83.4: * O T QG GLN 17 - HB2 GLN 17 2.32 +/- 0.09 98.693% * 84.9728% (0.18 10.00 4.31 83.38) = 99.982% kept T QG GLN 17 - QB GLU- 15 5.27 +/- 0.71 0.995% * 0.9538% (0.21 10.00 0.02 0.88) = 0.011% T HB VAL 70 - HB3 PRO 68 7.29 +/- 0.57 0.119% * 2.3301% (0.51 10.00 0.02 1.08) = 0.003% T QG GLN 17 - HB3 PRO 68 8.75 +/- 2.58 0.114% * 2.1320% (0.46 10.00 0.02 0.02) = 0.003% T HB VAL 70 - QB GLU- 15 8.50 +/- 1.04 0.060% * 1.0424% (0.23 10.00 0.02 0.02) = 0.001% T HB VAL 70 - HB2 GLN 17 11.01 +/- 0.70 0.010% * 0.9287% (0.20 10.00 0.02 0.02) = 0.000% T HG2 GLU- 100 - HB3 PRO 68 15.97 +/- 1.77 0.001% * 1.8047% (0.39 10.00 0.02 0.02) = 0.000% T HG2 GLU- 100 - QB GLU- 15 15.15 +/- 1.28 0.002% * 0.8073% (0.18 10.00 0.02 0.02) = 0.000% T HB2 GLU- 25 - QB GLU- 15 18.57 +/- 0.89 0.000% * 0.8073% (0.18 10.00 0.02 0.02) = 0.000% T HB2 GLU- 25 - HB2 GLN 17 19.93 +/- 0.55 0.000% * 0.7193% (0.16 10.00 0.02 0.02) = 0.000% T HG2 GLU- 100 - HB2 GLN 17 20.62 +/- 0.86 0.000% * 0.7193% (0.16 10.00 0.02 0.02) = 0.000% HB2 MET 96 - HB3 PRO 68 18.39 +/- 0.46 0.000% * 0.2765% (0.60 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HB2 GLN 17 16.27 +/- 0.36 0.001% * 0.1102% (0.24 1.00 0.02 0.02) = 0.000% HB2 MET 96 - QB GLU- 15 16.73 +/- 0.86 0.001% * 0.1237% (0.27 1.00 0.02 0.02) = 0.000% T HB2 GLU- 25 - HB3 PRO 68 26.39 +/- 1.61 0.000% * 1.8047% (0.39 10.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB2 GLN 17 15.46 +/- 1.19 0.001% * 0.0629% (0.14 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HB3 PRO 68 18.71 +/- 1.35 0.000% * 0.0952% (0.21 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - QB GLU- 15 19.22 +/- 0.99 0.000% * 0.0707% (0.15 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 PRO 68 24.06 +/- 1.70 0.000% * 0.1579% (0.34 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - QB GLU- 15 20.02 +/- 0.99 0.000% * 0.0426% (0.09 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HB2 GLN 17 20.51 +/- 0.61 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 = 0.761, support = 4.28, residual support = 82.5: * O T HA GLN 17 - QG GLN 17 2.91 +/- 0.51 66.648% * 97.2057% (0.76 10.00 4.31 83.38) = 98.962% kept HA GLU- 15 - QG GLN 17 4.19 +/- 1.18 32.233% * 2.1078% (0.43 1.00 0.77 0.88) = 1.038% kept T HA GLN 17 - HB VAL 70 8.92 +/- 0.74 0.100% * 0.1991% (0.16 10.00 0.02 0.02) = 0.000% HA SER 13 - QG GLN 17 8.90 +/- 1.06 0.142% * 0.0550% (0.43 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB VAL 70 6.67 +/- 0.51 0.518% * 0.0075% (0.06 1.00 0.02 32.77) = 0.000% HA VAL 42 - HB VAL 70 7.65 +/- 0.48 0.237% * 0.0121% (0.09 1.00 0.02 1.24) = 0.000% HA PRO 58 - QG GLN 17 11.67 +/- 1.14 0.014% * 0.0511% (0.40 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB VAL 70 9.72 +/- 0.90 0.063% * 0.0113% (0.09 1.00 0.02 0.02) = 0.000% HA VAL 42 - QG GLN 17 12.79 +/- 0.61 0.011% * 0.0590% (0.46 1.00 0.02 0.02) = 0.000% HA THR 46 - QG GLN 17 15.08 +/- 0.43 0.004% * 0.0963% (0.76 1.00 0.02 0.02) = 0.000% HA SER 37 - QG GLN 17 16.39 +/- 1.14 0.003% * 0.0972% (0.76 1.00 0.02 0.02) = 0.000% HA SER 37 - HB VAL 70 12.50 +/- 0.64 0.011% * 0.0199% (0.16 1.00 0.02 0.02) = 0.000% HA LEU 40 - QG GLN 17 14.49 +/- 0.84 0.006% * 0.0365% (0.29 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB VAL 70 14.56 +/- 0.66 0.005% * 0.0105% (0.08 1.00 0.02 0.02) = 0.000% HA SER 13 - HB VAL 70 15.61 +/- 1.46 0.004% * 0.0113% (0.09 1.00 0.02 0.02) = 0.000% HA THR 46 - HB VAL 70 18.22 +/- 0.66 0.001% * 0.0197% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 3.37 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 = 83.4: * O T HB2 GLN 17 - QG GLN 17 2.32 +/- 0.09 97.909% * 95.9708% (0.76 10.00 4.31 83.38) = 99.988% kept T QB GLU- 15 - QG GLN 17 5.27 +/- 0.71 0.985% * 0.9597% (0.76 10.00 0.02 0.88) = 0.010% T HB3 PRO 68 - QG GLN 17 8.75 +/- 2.58 0.113% * 0.7685% (0.61 10.00 0.02 0.02) = 0.001% T HB3 PRO 68 - HB VAL 70 7.29 +/- 0.57 0.118% * 0.1574% (0.13 10.00 0.02 1.08) = 0.000% HB ILE 19 - QG GLN 17 6.89 +/- 1.37 0.275% * 0.0543% (0.43 1.00 0.02 0.02) = 0.000% T QB GLU- 15 - HB VAL 70 8.50 +/- 1.04 0.060% * 0.1966% (0.16 10.00 0.02 0.02) = 0.000% HG2 PRO 68 - HB VAL 70 6.81 +/- 1.48 0.448% * 0.0096% (0.08 1.00 0.02 1.08) = 0.000% T HB2 GLN 17 - HB VAL 70 11.01 +/- 0.70 0.009% * 0.1966% (0.16 10.00 0.02 0.02) = 0.000% HG2 PRO 68 - QG GLN 17 10.01 +/- 1.72 0.027% * 0.0467% (0.37 1.00 0.02 0.02) = 0.000% T HB3 GLU- 25 - QG GLN 17 18.24 +/- 1.45 0.000% * 0.9078% (0.72 10.00 0.02 0.02) = 0.000% HG3 GLN 30 - QG GLN 17 11.44 +/- 1.48 0.010% * 0.0395% (0.31 1.00 0.02 0.02) = 0.000% T HB3 GLU- 100 - HB VAL 70 12.59 +/- 0.87 0.005% * 0.0438% (0.03 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - QG GLN 17 11.13 +/- 1.56 0.012% * 0.0168% (0.13 1.00 0.02 0.02) = 0.000% HB ILE 19 - HB VAL 70 10.40 +/- 0.71 0.013% * 0.0111% (0.09 1.00 0.02 0.02) = 0.000% T HB3 GLU- 100 - QG GLN 17 19.44 +/- 1.02 0.000% * 0.2137% (0.17 10.00 0.02 0.02) = 0.000% T HB3 GLU- 25 - HB VAL 70 22.25 +/- 0.82 0.000% * 0.1860% (0.15 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HB VAL 70 11.77 +/- 0.79 0.006% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% QB GLU- 114 - QG GLN 17 19.14 +/- 0.82 0.000% * 0.0621% (0.49 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HB VAL 70 13.95 +/- 0.89 0.002% * 0.0081% (0.06 1.00 0.02 0.02) = 0.000% HB ILE 119 - QG GLN 17 16.29 +/- 1.00 0.001% * 0.0168% (0.13 1.00 0.02 0.02) = 0.000% HB ILE 119 - HB VAL 70 12.77 +/- 0.75 0.004% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - QG GLN 17 22.52 +/- 0.67 0.000% * 0.0951% (0.76 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HB VAL 70 16.28 +/- 0.80 0.001% * 0.0127% (0.10 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB VAL 70 20.71 +/- 0.53 0.000% * 0.0195% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 2.44 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 = 3.59, residual support = 77.7: * O T HB VAL 18 - HA VAL 18 2.64 +/- 0.34 99.744% * 99.6862% (1.00 10.00 3.59 77.65) = 100.000% kept HB2 LEU 67 - HA VAL 18 7.68 +/- 0.92 0.235% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HA VAL 18 11.94 +/- 0.78 0.016% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HA VAL 18 15.74 +/- 0.28 0.003% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HA VAL 18 17.18 +/- 0.56 0.002% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA VAL 18 19.71 +/- 0.81 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 = 4.16, residual support = 77.7: * O T QG1 VAL 18 - HA VAL 18 2.35 +/- 0.18 99.278% * 98.7319% (1.00 10.00 4.16 77.65) = 99.998% kept T QG1 VAL 70 - HA VAL 18 7.96 +/- 1.02 0.114% * 0.9678% (0.98 10.00 0.02 0.02) = 0.001% QD1 LEU 71 - HA VAL 18 6.72 +/- 1.24 0.519% * 0.0825% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HA VAL 18 8.02 +/- 0.87 0.082% * 0.0678% (0.69 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HA VAL 18 12.35 +/- 0.91 0.006% * 0.0825% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HA VAL 18 17.30 +/- 0.45 0.001% * 0.0481% (0.49 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HA VAL 18 16.61 +/- 0.37 0.001% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 72 (0.75, 4.00, 62.64 ppm): 7 chemical-shift based assignments, quality = 0.989, support = 4.11, residual support = 75.3: * O T QG2 VAL 18 - HA VAL 18 2.89 +/- 0.33 78.390% * 85.0239% (1.00 10.00 4.10 77.65) = 95.803% kept QD1 ILE 19 - HA VAL 18 4.87 +/- 1.45 21.362% * 13.6642% (0.73 1.00 4.43 21.90) = 4.196% kept T QG1 VAL 41 - HA VAL 18 9.30 +/- 0.49 0.075% * 0.6498% (0.76 10.00 0.02 0.02) = 0.001% QG1 VAL 43 - HA VAL 18 8.57 +/- 0.42 0.116% * 0.0785% (0.92 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HA VAL 18 10.30 +/- 0.49 0.040% * 0.0833% (0.98 1.00 0.02 0.02) = 0.000% T QD2 LEU 104 - HA VAL 18 14.74 +/- 0.67 0.004% * 0.4814% (0.57 10.00 0.02 0.02) = 0.000% HG LEU 31 - HA VAL 18 12.51 +/- 0.82 0.013% * 0.0189% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.07 A, kept. Peak 73 (4.00, 1.96, 32.56 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 3.59, residual support = 77.7: * O T HA VAL 18 - HB VAL 18 2.64 +/- 0.34 99.960% * 99.3791% (1.00 10.00 3.59 77.65) = 100.000% kept HA VAL 70 - HB VAL 18 10.41 +/- 1.24 0.027% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HB VAL 18 16.10 +/- 0.74 0.002% * 0.0940% (0.95 1.00 0.02 0.02) = 0.000% HA SER 48 - HB VAL 18 16.61 +/- 1.15 0.003% * 0.0722% (0.73 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HB VAL 18 16.80 +/- 0.36 0.002% * 0.0992% (1.00 1.00 0.02 0.02) = 0.000% HA GLN 116 - HB VAL 18 16.20 +/- 1.10 0.002% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB VAL 18 20.43 +/- 0.96 0.001% * 0.0985% (0.99 1.00 0.02 0.02) = 0.000% HA GLN 32 - HB VAL 18 17.49 +/- 0.68 0.001% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HB VAL 18 17.53 +/- 0.80 0.002% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HA ALA 88 - HB VAL 18 20.90 +/- 0.44 0.001% * 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 = 77.7: * O T QG1 VAL 18 - HB VAL 18 2.11 +/- 0.01 99.757% * 99.5994% (1.00 10.00 3.44 77.65) = 100.000% kept HB3 LEU 63 - HB VAL 18 7.25 +/- 1.53 0.147% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - HB VAL 18 8.77 +/- 1.38 0.046% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HB VAL 18 8.55 +/- 1.37 0.045% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HB VAL 18 11.91 +/- 1.33 0.004% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HB VAL 18 17.39 +/- 1.27 0.000% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HB VAL 18 15.43 +/- 0.38 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 = 3.21, residual support = 77.7: * O T QG2 VAL 18 - HB VAL 18 2.12 +/- 0.02 99.645% * 98.4101% (1.00 10.00 3.21 77.65) = 100.000% kept QD1 ILE 19 - HB VAL 18 6.41 +/- 1.15 0.301% * 0.0715% (0.73 1.00 0.02 21.90) = 0.000% T QG1 VAL 41 - HB VAL 18 10.38 +/- 0.90 0.008% * 0.7521% (0.76 10.00 0.02 0.02) = 0.000% QG2 THR 46 - HB VAL 18 8.90 +/- 0.92 0.022% * 0.0965% (0.98 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HB VAL 18 8.79 +/- 0.63 0.022% * 0.0908% (0.92 1.00 0.02 0.02) = 0.000% T QD2 LEU 104 - HB VAL 18 15.11 +/- 1.18 0.001% * 0.5572% (0.57 10.00 0.02 0.02) = 0.000% HG LEU 31 - HB VAL 18 13.66 +/- 0.80 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 = 4.16, residual support = 77.7: * O T HA VAL 18 - QG1 VAL 18 2.35 +/- 0.18 99.934% * 97.2871% (1.00 10.00 4.16 77.65) = 100.000% kept T HA VAL 70 - QG1 VAL 18 8.68 +/- 0.21 0.042% * 0.6683% (0.69 10.00 0.02 0.02) = 0.000% T HA SER 48 - QG1 VAL 18 13.06 +/- 0.44 0.004% * 0.7064% (0.73 10.00 0.02 0.02) = 0.000% T HB2 SER 82 - QG1 VAL 18 15.34 +/- 0.75 0.001% * 0.9643% (0.99 10.00 0.02 0.02) = 0.000% HA LYS+ 33 - QG1 VAL 18 12.60 +/- 0.36 0.005% * 0.0920% (0.95 1.00 0.02 0.02) = 0.000% HA GLU- 29 - QG1 VAL 18 12.75 +/- 0.33 0.004% * 0.0971% (1.00 1.00 0.02 0.02) = 0.000% HA GLN 116 - QG1 VAL 18 13.73 +/- 0.49 0.003% * 0.0668% (0.69 1.00 0.02 0.02) = 0.000% HA GLN 32 - QG1 VAL 18 13.41 +/- 0.37 0.003% * 0.0436% (0.45 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QG1 VAL 18 14.01 +/- 0.44 0.002% * 0.0270% (0.28 1.00 0.02 0.02) = 0.000% HA ALA 88 - QG1 VAL 18 15.87 +/- 0.37 0.001% * 0.0474% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 78 (1.96, 0.86, 22.91 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 77.7: * O T HB VAL 18 - QG1 VAL 18 2.11 +/- 0.01 99.920% * 99.6862% (1.00 10.00 3.44 77.65) = 100.000% kept HB2 LEU 67 - QG1 VAL 18 7.36 +/- 0.70 0.067% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - QG1 VAL 18 10.54 +/- 0.61 0.007% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - QG1 VAL 18 11.84 +/- 0.22 0.003% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - QG1 VAL 18 12.69 +/- 0.50 0.002% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - QG1 VAL 18 14.50 +/- 0.58 0.001% * 0.0894% (0.90 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 = 3.94, residual support = 77.7: * O T QG2 VAL 18 - QG1 VAL 18 1.99 +/- 0.08 98.864% * 98.4101% (1.00 10.00 3.94 77.65) = 99.999% kept QD1 ILE 19 - QG1 VAL 18 5.00 +/- 0.84 0.884% * 0.0715% (0.73 1.00 0.02 21.90) = 0.001% T QG1 VAL 41 - QG1 VAL 18 7.80 +/- 0.31 0.029% * 0.7521% (0.76 10.00 0.02 0.02) = 0.000% QG1 VAL 43 - QG1 VAL 18 6.08 +/- 0.40 0.132% * 0.0908% (0.92 1.00 0.02 0.02) = 0.000% QG2 THR 46 - QG1 VAL 18 6.58 +/- 0.39 0.083% * 0.0965% (0.98 1.00 0.02 0.02) = 0.000% T QD2 LEU 104 - QG1 VAL 18 11.97 +/- 0.46 0.002% * 0.5572% (0.57 10.00 0.02 0.02) = 0.000% HG LEU 31 - QG1 VAL 18 9.87 +/- 0.65 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 = 4.1, residual support = 77.7: * O T HA VAL 18 - QG2 VAL 18 2.89 +/- 0.33 96.622% * 97.9277% (1.00 10.00 4.10 77.65) = 99.997% kept T HA VAL 18 - QG1 VAL 41 9.30 +/- 0.49 0.113% * 0.7484% (0.76 10.00 0.02 0.02) = 0.001% HA VAL 70 - QG1 VAL 41 5.94 +/- 0.43 1.638% * 0.0514% (0.52 1.00 0.02 2.72) = 0.001% HA LYS+ 33 - QG1 VAL 41 7.21 +/- 0.27 0.490% * 0.0708% (0.72 1.00 0.02 0.02) = 0.000% HA GLN 32 - QG1 VAL 41 6.76 +/- 0.30 0.765% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% HA GLU- 29 - QG1 VAL 41 9.56 +/- 0.36 0.090% * 0.0747% (0.76 1.00 0.02 0.02) = 0.000% HA VAL 70 - QG2 VAL 18 9.19 +/- 0.71 0.096% * 0.0673% (0.69 1.00 0.02 0.02) = 0.000% T HA VAL 18 - QD2 LEU 104 14.74 +/- 0.67 0.007% * 0.1505% (0.15 10.00 0.02 0.02) = 0.000% HA GLN 116 - QG2 VAL 18 12.92 +/- 0.60 0.014% * 0.0673% (0.69 1.00 0.02 0.02) = 0.000% HA SER 48 - QG2 VAL 18 13.60 +/- 0.66 0.012% * 0.0711% (0.73 1.00 0.02 0.02) = 0.000% HA VAL 70 - QD2 LEU 104 10.11 +/- 0.58 0.068% * 0.0103% (0.11 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QG2 VAL 18 14.33 +/- 0.41 0.007% * 0.0926% (0.95 1.00 0.02 0.02) = 0.000% HA GLU- 29 - QG2 VAL 18 14.93 +/- 0.39 0.006% * 0.0977% (1.00 1.00 0.02 0.02) = 0.000% HB2 SER 82 - QG1 VAL 41 14.72 +/- 1.05 0.007% * 0.0742% (0.76 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QG2 VAL 18 14.12 +/- 0.44 0.009% * 0.0272% (0.28 1.00 0.02 0.02) = 0.000% HB2 SER 82 - QG2 VAL 18 17.61 +/- 0.79 0.002% * 0.0971% (0.99 1.00 0.02 0.02) = 0.000% HA GLN 32 - QG2 VAL 18 15.52 +/- 0.39 0.005% * 0.0439% (0.45 1.00 0.02 0.02) = 0.000% HA ALA 88 - QG1 VAL 41 15.58 +/- 0.38 0.005% * 0.0364% (0.37 1.00 0.02 0.02) = 0.000% HA GLN 116 - QG1 VAL 41 16.65 +/- 0.45 0.003% * 0.0514% (0.52 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QD2 LEU 104 14.27 +/- 0.45 0.008% * 0.0142% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 88 - QG2 VAL 18 17.69 +/- 0.46 0.002% * 0.0477% (0.49 1.00 0.02 0.02) = 0.000% HA GLN 32 - QD2 LEU 104 13.33 +/- 0.66 0.013% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% HA GLN 116 - QD2 LEU 104 14.33 +/- 0.28 0.008% * 0.0103% (0.11 1.00 0.02 0.02) = 0.000% HA SER 48 - QG1 VAL 41 20.19 +/- 0.30 0.001% * 0.0543% (0.55 1.00 0.02 0.02) = 0.000% HA GLU- 29 - QD2 LEU 104 16.89 +/- 0.66 0.003% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 88 - QD2 LEU 104 16.31 +/- 0.71 0.004% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HB2 SER 82 - QD2 LEU 104 18.82 +/- 0.98 0.002% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QG1 VAL 41 20.37 +/- 0.20 0.001% * 0.0208% (0.21 1.00 0.02 0.02) = 0.000% HA SER 48 - QD2 LEU 104 23.53 +/- 0.75 0.000% * 0.0109% (0.11 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QD2 LEU 104 21.56 +/- 0.50 0.001% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.02 A, kept. Peak 82 (1.96, 0.75, 22.78 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 3.21, residual support = 77.7: * O T HB VAL 18 - QG2 VAL 18 2.12 +/- 0.02 99.208% * 98.5012% (1.00 10.00 3.21 77.65) = 100.000% kept HB2 LEU 67 - QG2 VAL 18 6.77 +/- 1.07 0.137% * 0.0883% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - QG1 VAL 41 5.18 +/- 0.14 0.468% * 0.0257% (0.26 1.00 0.02 17.45) = 0.000% T HB VAL 18 - QG1 VAL 41 10.38 +/- 0.90 0.008% * 0.7528% (0.76 10.00 0.02 0.02) = 0.000% HB2 LEU 67 - QG1 VAL 41 9.04 +/- 0.69 0.018% * 0.0675% (0.69 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - QD2 LEU 104 6.56 +/- 0.60 0.137% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - QG2 VAL 18 10.44 +/- 0.21 0.007% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - QG2 VAL 18 11.30 +/- 0.95 0.005% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - QG2 VAL 18 12.36 +/- 0.54 0.003% * 0.0518% (0.53 1.00 0.02 0.02) = 0.000% T HB VAL 18 - QD2 LEU 104 15.11 +/- 1.18 0.001% * 0.1514% (0.15 10.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - QG2 VAL 18 13.76 +/- 0.53 0.001% * 0.0883% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 67 - QD2 LEU 104 11.43 +/- 1.25 0.005% * 0.0136% (0.14 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - QG1 VAL 41 16.26 +/- 0.51 0.000% * 0.0396% (0.40 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - QD2 LEU 104 14.57 +/- 0.45 0.001% * 0.0080% (0.08 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - QG1 VAL 41 18.81 +/- 0.37 0.000% * 0.0366% (0.37 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - QG1 VAL 41 21.83 +/- 0.45 0.000% * 0.0675% (0.69 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - QD2 LEU 104 19.39 +/- 0.47 0.000% * 0.0074% (0.07 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - QD2 LEU 104 22.77 +/- 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 = 0.986, support = 3.96, residual support = 79.7: * O T QG1 VAL 18 - QG2 VAL 18 1.99 +/- 0.08 81.922% * 90.9635% (1.00 10.00 3.94 77.65) = 98.532% kept O T HB3 LEU 104 - QD2 LEU 104 2.67 +/- 0.28 16.299% * 6.8036% (0.07 10.00 5.49 219.55) = 1.466% kept QD1 LEU 71 - QG1 VAL 41 4.54 +/- 0.68 1.237% * 0.0581% (0.64 1.00 0.02 2.75) = 0.001% T QG1 VAL 18 - QG1 VAL 41 7.80 +/- 0.31 0.024% * 0.6952% (0.76 10.00 0.02 0.02) = 0.000% HB3 LEU 63 - QG2 VAL 18 5.84 +/- 0.86 0.190% * 0.0625% (0.69 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - QG1 VAL 41 5.85 +/- 0.42 0.148% * 0.0681% (0.75 1.00 0.02 2.72) = 0.000% QG1 VAL 70 - QG2 VAL 18 7.56 +/- 1.22 0.069% * 0.0892% (0.98 1.00 0.02 0.02) = 0.000% T HB3 LEU 104 - QG1 VAL 41 8.92 +/- 0.52 0.011% * 0.3384% (0.37 10.00 0.02 0.02) = 0.000% QD1 LEU 71 - QG2 VAL 18 7.81 +/- 1.01 0.036% * 0.0760% (0.84 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QG2 VAL 18 9.61 +/- 0.66 0.007% * 0.0760% (0.84 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - QD2 LEU 104 7.76 +/- 0.65 0.027% * 0.0137% (0.15 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - QG1 VAL 41 9.51 +/- 0.60 0.008% * 0.0478% (0.52 1.00 0.02 0.02) = 0.000% T QG1 VAL 18 - QD2 LEU 104 11.97 +/- 0.46 0.002% * 0.1398% (0.15 10.00 0.02 0.02) = 0.000% T HB3 LEU 104 - QG2 VAL 18 14.76 +/- 0.70 0.001% * 0.4428% (0.49 10.00 0.02 0.02) = 0.000% QD1 LEU 123 - QG1 VAL 41 11.48 +/- 1.00 0.003% * 0.0581% (0.64 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD2 LEU 104 10.14 +/- 0.71 0.005% * 0.0117% (0.13 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD2 LEU 104 10.45 +/- 0.84 0.005% * 0.0117% (0.13 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - QD2 LEU 104 11.00 +/- 0.88 0.003% * 0.0096% (0.11 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - QG2 VAL 18 12.79 +/- 0.36 0.001% * 0.0180% (0.20 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - QG1 VAL 41 13.23 +/- 0.42 0.001% * 0.0138% (0.15 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - QD2 LEU 104 12.21 +/- 0.30 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 = 176.1: * O T HB ILE 19 - HA ILE 19 2.96 +/- 0.05 97.443% * 98.7896% (1.00 10.00 5.75 176.06) = 99.998% kept HB2 GLN 17 - HA ILE 19 5.54 +/- 0.19 2.359% * 0.0559% (0.57 1.00 0.02 0.02) = 0.001% QB GLU- 15 - HA ILE 19 8.66 +/- 0.48 0.167% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% T HB3 GLU- 25 - HA ILE 19 14.73 +/- 0.45 0.007% * 0.7550% (0.76 10.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA ILE 19 14.98 +/- 0.95 0.006% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA ILE 19 13.95 +/- 2.18 0.014% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HA ILE 19 20.72 +/- 0.68 0.001% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HA ILE 19 18.22 +/- 0.35 0.002% * 0.0406% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HA ILE 19 20.25 +/- 0.56 0.001% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA ILE 19 24.51 +/- 0.35 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 = 176.1: * O T HG12 ILE 19 - HA ILE 19 2.72 +/- 0.70 94.104% * 98.1529% (1.00 10.00 6.31 176.06) = 99.994% kept HB3 LYS+ 74 - HA ILE 19 5.17 +/- 0.43 4.891% * 0.0556% (0.57 1.00 0.02 8.32) = 0.003% T HG LEU 73 - HA ILE 19 6.92 +/- 0.66 0.787% * 0.3348% (0.34 10.00 0.02 4.46) = 0.003% T HG LEU 80 - HA ILE 19 12.78 +/- 1.09 0.021% * 0.9621% (0.98 10.00 0.02 0.02) = 0.000% QB ALA 61 - HA ILE 19 9.13 +/- 0.38 0.134% * 0.0851% (0.87 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HA ILE 19 12.56 +/- 1.08 0.023% * 0.0713% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA ILE 19 13.56 +/- 0.89 0.015% * 0.0750% (0.76 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HA ILE 19 14.23 +/- 0.62 0.010% * 0.0516% (0.53 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA ILE 19 13.95 +/- 0.35 0.010% * 0.0303% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 110 - HA ILE 19 17.52 +/- 0.25 0.003% * 0.0973% (0.99 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA ILE 19 21.38 +/- 2.21 0.001% * 0.0595% (0.61 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA ILE 19 22.24 +/- 0.68 0.001% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.05 A, kept. Peak 88 (1.25, 4.18, 60.49 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 176.1: * O T HG13 ILE 19 - HA ILE 19 2.94 +/- 0.60 98.819% * 98.2804% (1.00 10.00 5.75 176.06) = 99.997% kept T HG LEU 71 - HA ILE 19 8.65 +/- 1.20 0.232% * 0.8814% (0.90 10.00 0.02 0.02) = 0.002% HG2 LYS+ 74 - HA ILE 19 7.36 +/- 0.61 0.766% * 0.0907% (0.92 1.00 0.02 8.32) = 0.001% T QG2 ILE 56 - HA ILE 19 13.45 +/- 0.85 0.017% * 0.3689% (0.38 10.00 0.02 0.02) = 0.000% QG2 THR 39 - HA ILE 19 11.22 +/- 0.57 0.050% * 0.0821% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 34 - HA ILE 19 9.97 +/- 0.35 0.105% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA ILE 19 18.18 +/- 1.15 0.003% * 0.0930% (0.95 1.00 0.02 0.02) = 0.000% QB ALA 91 - HA ILE 19 18.95 +/- 0.37 0.002% * 0.0821% (0.84 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA ILE 19 19.94 +/- 0.59 0.002% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HA ILE 19 17.82 +/- 0.39 0.003% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HA ILE 19 24.75 +/- 0.31 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.06 A, kept. Peak 89 (0.74, 4.18, 60.49 ppm): 7 chemical-shift based assignments, quality = 0.997, support = 5.04, residual support = 174.2: * T QD1 ILE 19 - HA ILE 19 3.00 +/- 0.28 93.252% * 84.7945% (1.00 10.00 5.04 176.06) = 98.783% kept QG2 VAL 18 - HA ILE 19 5.04 +/- 0.54 6.507% * 14.9686% (0.73 1.00 4.86 21.90) = 1.217% kept QG2 THR 46 - HA ILE 19 9.71 +/- 0.35 0.092% * 0.0708% (0.84 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HA ILE 19 9.78 +/- 0.51 0.089% * 0.0413% (0.49 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HA ILE 19 10.87 +/- 0.58 0.045% * 0.0262% (0.31 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HA ILE 19 17.29 +/- 0.66 0.003% * 0.0818% (0.97 1.00 0.02 0.02) = 0.000% QD1 LEU 98 - HA ILE 19 13.57 +/- 0.68 0.013% * 0.0168% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.22 A, kept. Peak 90 (4.18, 2.00, 37.78 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 176.1: * O T HA ILE 19 - HB ILE 19 2.96 +/- 0.05 99.868% * 98.6066% (1.00 10.00 5.75 176.06) = 100.000% kept T HA GLU- 25 - HB ILE 19 13.29 +/- 0.44 0.013% * 0.9103% (0.92 10.00 0.02 0.02) = 0.000% HA THR 26 - HB ILE 19 9.25 +/- 0.45 0.116% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% T HA SER 82 - HB ILE 19 18.72 +/- 0.62 0.002% * 0.3701% (0.38 10.00 0.02 0.02) = 0.000% HA CYS 53 - HB ILE 19 18.17 +/- 0.49 0.002% * 0.0884% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.81 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 = 0.989, support = 5.23, residual support = 173.2: * O T HG12 ILE 19 - HB ILE 19 2.68 +/- 0.23 90.070% * 84.0131% (1.00 10.00 5.30 176.06) = 98.331% kept T HG LEU 73 - HB ILE 19 4.34 +/- 0.78 9.078% * 14.1434% (0.34 10.00 0.99 4.46) = 1.668% kept HB3 LYS+ 74 - HB ILE 19 6.08 +/- 0.29 0.758% * 0.0476% (0.57 1.00 0.02 8.32) = 0.000% T HG LEU 80 - HB ILE 19 11.87 +/- 0.96 0.014% * 0.8235% (0.98 10.00 0.02 0.02) = 0.000% T HB3 LEU 67 - HB ILE 19 11.53 +/- 1.06 0.018% * 0.6101% (0.73 10.00 0.02 0.02) = 0.000% QB ALA 61 - HB ILE 19 10.34 +/- 0.34 0.031% * 0.0729% (0.87 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HB ILE 19 12.80 +/- 0.78 0.008% * 0.0642% (0.76 1.00 0.02 0.02) = 0.000% QB LEU 98 - HB ILE 19 11.68 +/- 0.43 0.015% * 0.0259% (0.31 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HB ILE 19 14.32 +/- 0.64 0.004% * 0.0442% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 110 - HB ILE 19 17.83 +/- 0.32 0.001% * 0.0833% (0.99 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HB ILE 19 20.10 +/- 2.45 0.001% * 0.0510% (0.61 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HB ILE 19 19.59 +/- 0.75 0.001% * 0.0209% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.14 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 = 176.0: * O T HG13 ILE 19 - HB ILE 19 2.51 +/- 0.34 97.644% * 97.6364% (1.00 10.00 5.00 176.06) = 99.980% kept T HG LEU 71 - HB ILE 19 6.16 +/- 1.33 1.986% * 0.8756% (0.90 10.00 0.02 0.02) = 0.018% T HG2 LYS+ 74 - HB ILE 19 7.87 +/- 0.79 0.137% * 0.9013% (0.92 10.00 0.02 8.32) = 0.001% QG2 THR 39 - HB ILE 19 9.35 +/- 0.56 0.052% * 0.0816% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 34 - HB ILE 19 7.56 +/- 0.36 0.170% * 0.0217% (0.22 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HB ILE 19 15.78 +/- 1.15 0.002% * 0.0924% (0.95 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HB ILE 19 13.81 +/- 0.89 0.005% * 0.0366% (0.38 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HB ILE 19 17.18 +/- 0.54 0.001% * 0.0553% (0.57 1.00 0.02 0.02) = 0.000% QB ALA 91 - HB ILE 19 18.81 +/- 0.45 0.001% * 0.0816% (0.84 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HB ILE 19 16.75 +/- 0.48 0.001% * 0.0243% (0.25 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HB ILE 19 24.62 +/- 0.42 0.000% * 0.1932% (0.20 10.00 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 = 4.3, residual support = 176.1: * O T QD1 ILE 19 - HB ILE 19 2.77 +/- 0.37 98.217% * 99.6493% (1.00 10.00 4.30 176.06) = 99.999% kept QG2 VAL 18 - HB ILE 19 5.90 +/- 0.15 1.295% * 0.0724% (0.73 1.00 0.02 21.90) = 0.001% QG1 VAL 43 - HB ILE 19 8.02 +/- 0.53 0.247% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HB ILE 19 8.58 +/- 0.62 0.171% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HB ILE 19 10.60 +/- 0.32 0.041% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QD1 LEU 98 - HB ILE 19 11.65 +/- 0.68 0.025% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HB ILE 19 15.38 +/- 0.70 0.004% * 0.0962% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 0 structures by 0.22 A, kept. Peak 95 (4.18, 1.42, 27.25 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 176.1: * O T HA ILE 19 - HG12 ILE 19 2.72 +/- 0.70 97.424% * 98.8520% (1.00 10.00 6.31 176.06) = 99.997% kept T HA ILE 19 - HG LEU 73 6.92 +/- 0.66 0.838% * 0.3228% (0.33 10.00 0.02 4.46) = 0.003% HA SER 82 - HG LEU 80 7.39 +/- 1.15 0.957% * 0.0152% (0.15 1.00 0.02 0.36) = 0.000% T HA ILE 19 - HG LEU 80 12.78 +/- 1.09 0.024% * 0.4055% (0.41 10.00 0.02 0.02) = 0.000% HA GLU- 25 - HG LEU 80 8.32 +/- 0.73 0.229% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HA THR 26 - HG12 ILE 19 10.10 +/- 0.63 0.112% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HA THR 26 - HG LEU 80 8.97 +/- 0.69 0.170% * 0.0101% (0.10 1.00 0.02 0.02) = 0.000% HA THR 26 - HG LEU 73 9.48 +/- 0.77 0.192% * 0.0080% (0.08 1.00 0.02 0.02) = 0.000% HA GLU- 25 - HG12 ILE 19 14.53 +/- 0.62 0.011% * 0.0913% (0.92 1.00 0.02 0.02) = 0.000% HA GLU- 25 - HG LEU 73 12.34 +/- 0.74 0.030% * 0.0298% (0.30 1.00 0.02 0.02) = 0.000% HA CYS 53 - HG12 ILE 19 19.58 +/- 0.80 0.001% * 0.0887% (0.90 1.00 0.02 0.02) = 0.000% HA CYS 53 - HG LEU 80 17.93 +/- 1.06 0.003% * 0.0364% (0.37 1.00 0.02 0.02) = 0.000% HA CYS 53 - HG LEU 73 17.60 +/- 0.36 0.003% * 0.0290% (0.29 1.00 0.02 0.02) = 0.000% HA SER 82 - HG LEU 73 16.52 +/- 0.73 0.005% * 0.0121% (0.12 1.00 0.02 0.02) = 0.000% HA SER 82 - HG12 ILE 19 20.78 +/- 0.76 0.001% * 0.0371% (0.38 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 = 0.989, support = 5.23, residual support = 173.3: * O T HB ILE 19 - HG12 ILE 19 2.68 +/- 0.23 89.664% * 85.1342% (1.00 10.00 5.30 176.06) = 98.404% kept T HB ILE 19 - HG LEU 73 4.34 +/- 0.78 9.018% * 13.7219% (0.33 10.00 0.99 4.46) = 1.595% kept HB2 GLN 17 - HG12 ILE 19 6.43 +/- 0.79 0.784% * 0.0482% (0.57 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG12 ILE 19 7.12 +/- 0.59 0.319% * 0.0482% (0.57 1.00 0.02 0.02) = 0.000% T HB ILE 19 - HG LEU 80 11.87 +/- 0.96 0.014% * 0.3492% (0.41 10.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG LEU 80 9.18 +/- 1.03 0.101% * 0.0267% (0.31 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG LEU 73 10.51 +/- 0.93 0.029% * 0.0157% (0.18 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG LEU 73 10.62 +/- 0.67 0.026% * 0.0157% (0.18 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG12 ILE 19 14.29 +/- 1.17 0.005% * 0.0844% (0.99 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG12 ILE 19 14.41 +/- 0.88 0.004% * 0.0651% (0.76 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG12 ILE 19 13.25 +/- 2.29 0.012% * 0.0190% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG LEU 73 13.39 +/- 0.80 0.006% * 0.0212% (0.25 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG LEU 73 14.74 +/- 0.97 0.004% * 0.0276% (0.32 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG LEU 73 17.95 +/- 0.74 0.001% * 0.0276% (0.32 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG12 ILE 19 21.82 +/- 1.00 0.000% * 0.0844% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG LEU 73 14.44 +/- 0.94 0.004% * 0.0062% (0.07 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG LEU 80 17.72 +/- 1.10 0.001% * 0.0198% (0.23 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HG12 ILE 19 20.09 +/- 0.75 0.001% * 0.0350% (0.41 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG LEU 80 20.47 +/- 1.12 0.001% * 0.0346% (0.41 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG LEU 80 18.78 +/- 0.91 0.001% * 0.0198% (0.23 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HG12 ILE 19 21.75 +/- 0.86 0.000% * 0.0320% (0.38 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HG LEU 73 18.61 +/- 0.74 0.001% * 0.0104% (0.12 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HG LEU 73 19.58 +/- 0.44 0.001% * 0.0114% (0.13 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG LEU 80 24.69 +/- 1.21 0.000% * 0.0346% (0.41 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG12 ILE 19 26.01 +/- 0.75 0.000% * 0.0414% (0.49 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HG LEU 80 22.02 +/- 1.29 0.000% * 0.0131% (0.15 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG LEU 73 22.13 +/- 0.70 0.000% * 0.0135% (0.16 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HG LEU 80 23.35 +/- 1.17 0.000% * 0.0144% (0.17 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG LEU 80 24.12 +/- 1.17 0.000% * 0.0170% (0.20 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG LEU 80 24.35 +/- 1.35 0.000% * 0.0078% (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 = 5.3, residual support = 176.1: * O T HG13 ILE 19 - HG12 ILE 19 1.75 +/- 0.00 99.339% * 96.9096% (1.00 10.00 5.30 176.06) = 99.998% kept T HG LEU 71 - HG12 ILE 19 6.96 +/- 1.48 0.099% * 0.8691% (0.90 10.00 0.02 0.02) = 0.001% T HG LEU 71 - HG LEU 73 5.65 +/- 1.21 0.241% * 0.2838% (0.29 10.00 0.02 0.02) = 0.001% T HG13 ILE 19 - HG LEU 73 6.43 +/- 1.07 0.073% * 0.3165% (0.33 10.00 0.02 4.46) = 0.000% QB ALA 34 - HG LEU 73 5.12 +/- 0.56 0.193% * 0.0070% (0.07 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HG12 ILE 19 9.48 +/- 1.01 0.005% * 0.0895% (0.92 1.00 0.02 8.32) = 0.000% HG2 LYS+ 74 - HG LEU 73 8.22 +/- 0.82 0.012% * 0.0292% (0.30 1.00 0.02 41.21) = 0.000% QG2 THR 39 - HG LEU 73 8.14 +/- 0.80 0.012% * 0.0264% (0.27 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HG12 ILE 19 9.90 +/- 0.98 0.004% * 0.0809% (0.84 1.00 0.02 0.02) = 0.000% T HG13 ILE 19 - HG LEU 80 13.86 +/- 0.99 0.000% * 0.3975% (0.41 10.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HG LEU 80 9.89 +/- 1.35 0.005% * 0.0367% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 34 - HG12 ILE 19 8.84 +/- 0.87 0.008% * 0.0216% (0.22 1.00 0.02 0.02) = 0.000% T HG LEU 71 - HG LEU 80 15.39 +/- 1.52 0.000% * 0.3565% (0.37 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - HG LEU 80 10.02 +/- 1.03 0.003% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HG LEU 73 12.63 +/- 1.10 0.001% * 0.0299% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 91 - HG LEU 80 12.97 +/- 0.74 0.001% * 0.0332% (0.34 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HG12 ILE 19 17.26 +/- 1.48 0.000% * 0.0917% (0.95 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HG12 ILE 19 15.08 +/- 0.97 0.000% * 0.0364% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 34 - HG LEU 80 11.99 +/- 0.62 0.001% * 0.0088% (0.09 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HG LEU 73 13.05 +/- 0.87 0.001% * 0.0119% (0.12 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HG LEU 80 14.40 +/- 1.71 0.000% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HG LEU 73 14.65 +/- 0.70 0.000% * 0.0179% (0.18 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HG LEU 80 16.54 +/- 0.95 0.000% * 0.0332% (0.34 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HG12 ILE 19 18.18 +/- 1.16 0.000% * 0.0549% (0.57 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HG LEU 73 13.82 +/- 0.56 0.000% * 0.0079% (0.08 1.00 0.02 0.02) = 0.000% QB ALA 91 - HG12 ILE 19 20.52 +/- 0.65 0.000% * 0.0809% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 91 - HG LEU 73 17.16 +/- 0.44 0.000% * 0.0264% (0.27 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HG12 ILE 19 19.10 +/- 0.70 0.000% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HG LEU 80 20.83 +/- 0.99 0.000% * 0.0376% (0.39 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HG LEU 80 22.02 +/- 0.75 0.000% * 0.0225% (0.23 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG12 ILE 19 26.44 +/- 0.74 0.000% * 0.0192% (0.20 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG LEU 80 23.32 +/- 1.10 0.000% * 0.0079% (0.08 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG LEU 73 22.60 +/- 0.55 0.000% * 0.0063% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 99 (0.74, 1.42, 27.25 ppm): 21 chemical-shift based assignments, quality = 1.0, support = 4.32, residual support = 176.1: * O T QD1 ILE 19 - HG12 ILE 19 2.16 +/- 0.01 96.705% * 98.4260% (1.00 10.00 4.32 176.06) = 99.997% kept T QD1 ILE 19 - HG LEU 73 5.60 +/- 0.81 0.571% * 0.3214% (0.33 10.00 0.02 4.46) = 0.002% QG1 VAL 43 - HG LEU 73 4.64 +/- 0.77 1.837% * 0.0156% (0.16 1.00 0.02 7.90) = 0.000% QG2 VAL 18 - HG12 ILE 19 6.34 +/- 0.60 0.183% * 0.0715% (0.73 1.00 0.02 21.90) = 0.000% QG1 VAL 41 - HG LEU 73 5.53 +/- 0.67 0.477% * 0.0099% (0.10 1.00 0.02 0.35) = 0.000% T QD1 ILE 19 - HG LEU 80 11.07 +/- 1.07 0.007% * 0.4037% (0.41 10.00 0.02 0.02) = 0.000% QG2 VAL 18 - HG LEU 73 7.23 +/- 0.51 0.076% * 0.0233% (0.24 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HG LEU 80 8.30 +/- 0.81 0.035% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HG LEU 80 9.18 +/- 0.88 0.020% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HG12 ILE 19 10.07 +/- 0.81 0.011% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% T QD1 LEU 98 - HG LEU 80 11.15 +/- 0.89 0.006% * 0.0799% (0.08 10.00 0.02 0.02) = 0.000% QG1 VAL 41 - HG12 ILE 19 10.12 +/- 1.09 0.014% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% T QD1 LEU 98 - HG12 ILE 19 13.55 +/- 0.84 0.002% * 0.1948% (0.20 10.00 0.02 0.02) = 0.000% QG2 THR 46 - HG12 ILE 19 11.72 +/- 0.59 0.004% * 0.0822% (0.84 1.00 0.02 0.02) = 0.000% QD1 LEU 98 - HG LEU 73 8.18 +/- 0.72 0.038% * 0.0064% (0.06 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HG LEU 73 10.84 +/- 0.32 0.006% * 0.0268% (0.27 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HG LEU 73 12.24 +/- 0.76 0.003% * 0.0310% (0.32 1.00 0.02 0.02) = 0.000% QG2 VAL 18 - HG LEU 80 12.76 +/- 1.00 0.003% * 0.0293% (0.30 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HG12 ILE 19 16.96 +/- 1.13 0.000% * 0.0950% (0.97 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HG LEU 80 12.02 +/- 0.62 0.003% * 0.0125% (0.13 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HG LEU 80 17.33 +/- 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 = 176.1: * O T HA ILE 19 - HG13 ILE 19 2.94 +/- 0.60 99.582% * 98.6722% (1.00 10.00 5.75 176.06) = 100.000% kept T HA ILE 19 - HG LEU 71 8.65 +/- 1.20 0.235% * 0.1414% (0.14 10.00 0.02 0.02) = 0.000% HA THR 26 - HG13 ILE 19 10.22 +/- 0.49 0.106% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% T HA CYS 53 - HG13 ILE 19 19.59 +/- 0.46 0.002% * 0.8849% (0.90 10.00 0.02 0.02) = 0.000% HA GLU- 25 - HG13 ILE 19 14.61 +/- 0.53 0.012% * 0.0911% (0.92 1.00 0.02 0.02) = 0.000% HA THR 26 - HG LEU 71 11.51 +/- 1.22 0.050% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HA GLU- 25 - HG LEU 71 14.95 +/- 1.22 0.010% * 0.0131% (0.13 1.00 0.02 0.02) = 0.000% T HA CYS 53 - HG LEU 71 21.86 +/- 1.04 0.001% * 0.1268% (0.13 10.00 0.02 0.02) = 0.000% HA SER 82 - HG13 ILE 19 20.83 +/- 0.52 0.001% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HA SER 82 - HG LEU 71 21.48 +/- 1.36 0.001% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.02 A, kept. Peak 101 (2.00, 1.25, 27.25 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 176.1: * O T HB ILE 19 - HG13 ILE 19 2.51 +/- 0.34 96.460% * 98.7569% (1.00 10.00 5.00 176.06) = 99.996% kept T HB ILE 19 - HG LEU 71 6.16 +/- 1.33 1.960% * 0.1416% (0.14 10.00 0.02 0.02) = 0.003% HB2 GLN 17 - HG13 ILE 19 6.47 +/- 0.75 0.940% * 0.0559% (0.57 1.00 0.02 0.02) = 0.001% QB GLU- 15 - HG13 ILE 19 6.93 +/- 0.55 0.297% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG LEU 71 7.18 +/- 0.85 0.273% * 0.0080% (0.08 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG13 ILE 19 13.94 +/- 1.02 0.004% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG13 ILE 19 14.58 +/- 0.60 0.003% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG13 ILE 19 12.92 +/- 2.11 0.009% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG LEU 71 10.85 +/- 0.85 0.024% * 0.0080% (0.08 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG LEU 71 12.12 +/- 1.23 0.011% * 0.0140% (0.14 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - HG13 ILE 19 25.83 +/- 0.41 0.000% * 0.4807% (0.49 10.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG LEU 71 11.77 +/- 1.23 0.013% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG13 ILE 19 21.60 +/- 0.76 0.000% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG LEU 71 15.83 +/- 1.09 0.002% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HG13 ILE 19 20.05 +/- 0.44 0.001% * 0.0406% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HG13 ILE 19 21.57 +/- 0.60 0.000% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - HG LEU 71 25.54 +/- 0.84 0.000% * 0.0689% (0.07 10.00 0.02 0.02) = 0.000% QB GLU- 114 - HG LEU 71 20.71 +/- 0.88 0.000% * 0.0140% (0.14 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HG LEU 71 21.68 +/- 0.93 0.000% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HG LEU 71 22.20 +/- 0.97 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 = 5.3, residual support = 176.1: * O T HG12 ILE 19 - HG13 ILE 19 1.75 +/- 0.00 99.552% * 97.7565% (1.00 10.00 5.30 176.06) = 99.999% kept T HG LEU 73 - HG13 ILE 19 6.43 +/- 1.07 0.073% * 0.3335% (0.34 10.00 0.02 4.46) = 0.000% T HG12 ILE 19 - HG LEU 71 6.96 +/- 1.48 0.099% * 0.1401% (0.14 10.00 0.02 0.02) = 0.000% T HG LEU 73 - HG LEU 71 5.65 +/- 1.21 0.242% * 0.0478% (0.05 10.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HG13 ILE 19 7.58 +/- 0.44 0.016% * 0.0553% (0.57 1.00 0.02 8.32) = 0.000% T HG LEU 80 - HG13 ILE 19 13.86 +/- 0.99 0.000% * 0.9582% (0.98 10.00 0.02 0.02) = 0.000% QB ALA 61 - HG13 ILE 19 10.60 +/- 0.48 0.002% * 0.0848% (0.87 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HG13 ILE 19 11.73 +/- 1.28 0.001% * 0.0710% (0.73 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HG LEU 71 9.44 +/- 0.79 0.005% * 0.0102% (0.10 1.00 0.02 0.02) = 0.000% T HG LEU 80 - HG LEU 71 15.39 +/- 1.52 0.000% * 0.1374% (0.14 10.00 0.02 0.02) = 0.000% HB2 LEU 80 - HG13 ILE 19 14.80 +/- 0.70 0.000% * 0.0747% (0.76 1.00 0.02 0.02) = 0.000% QB LEU 98 - HG13 ILE 19 13.25 +/- 0.95 0.001% * 0.0302% (0.31 1.00 0.02 0.02) = 0.000% QB LEU 98 - HG LEU 71 9.54 +/- 0.59 0.004% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HG13 ILE 19 14.44 +/- 0.58 0.000% * 0.0514% (0.53 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HG LEU 71 11.57 +/- 1.35 0.002% * 0.0079% (0.08 1.00 0.02 0.02) = 0.000% QB ALA 61 - HG LEU 71 13.12 +/- 0.74 0.001% * 0.0122% (0.12 1.00 0.02 0.02) = 0.000% QB ALA 110 - HG13 ILE 19 19.15 +/- 0.25 0.000% * 0.0969% (0.99 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HG LEU 71 14.17 +/- 0.89 0.000% * 0.0074% (0.08 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HG13 ILE 19 21.36 +/- 2.55 0.000% * 0.0593% (0.61 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HG LEU 71 16.48 +/- 1.30 0.000% * 0.0107% (0.11 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HG13 ILE 19 21.12 +/- 1.46 0.000% * 0.0244% (0.25 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HG LEU 71 18.54 +/- 2.26 0.000% * 0.0085% (0.09 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HG LEU 71 15.97 +/- 1.01 0.000% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% QB ALA 110 - HG LEU 71 20.31 +/- 0.78 0.000% * 0.0139% (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 103 (1.25, 1.25, 27.25 ppm): 2 diagonal assignments: * HG13 ILE 19 - HG13 ILE 19 (1.00) kept HG LEU 71 - HG LEU 71 (0.13) kept Peak 104 (0.74, 1.25, 27.25 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 4.3, residual support = 176.1: * O T QD1 ILE 19 - HG13 ILE 19 2.16 +/- 0.01 98.163% * 99.4572% (1.00 10.00 4.30 176.06) = 99.998% kept T QD1 ILE 19 - HG LEU 71 5.70 +/- 1.08 1.080% * 0.1426% (0.14 10.00 0.02 0.02) = 0.002% QG2 VAL 18 - HG13 ILE 19 6.29 +/- 0.46 0.181% * 0.0722% (0.73 1.00 0.02 21.90) = 0.000% QG1 VAL 41 - HG LEU 71 5.71 +/- 0.76 0.467% * 0.0044% (0.04 1.00 0.02 2.75) = 0.000% QG1 VAL 43 - HG13 ILE 19 9.84 +/- 0.69 0.012% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HG13 ILE 19 9.76 +/- 1.14 0.019% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HG13 ILE 19 11.87 +/- 0.40 0.004% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% QG2 VAL 18 - HG LEU 71 8.85 +/- 0.90 0.026% * 0.0104% (0.10 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HG LEU 71 8.38 +/- 0.82 0.035% * 0.0069% (0.07 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HG13 ILE 19 16.59 +/- 1.10 0.001% * 0.0960% (0.97 1.00 0.02 0.02) = 0.000% QD1 LEU 98 - HG13 ILE 19 13.30 +/- 1.04 0.002% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HG LEU 71 12.67 +/- 0.79 0.003% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% QD1 LEU 98 - HG LEU 71 10.57 +/- 0.49 0.007% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HG LEU 71 14.91 +/- 1.01 0.001% * 0.0119% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 105 (4.18, 0.74, 12.33 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.04, residual support = 176.1: * T HA ILE 19 - QD1 ILE 19 3.00 +/- 0.28 99.382% * 99.7561% (1.00 10.00 5.04 176.06) = 100.000% kept HA THR 26 - QD1 ILE 19 7.55 +/- 1.08 0.569% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HA GLU- 25 - QD1 ILE 19 11.31 +/- 0.95 0.042% * 0.0921% (0.92 1.00 0.02 0.02) = 0.000% HA CYS 53 - QD1 ILE 19 16.91 +/- 0.76 0.004% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% HA SER 82 - QD1 ILE 19 17.00 +/- 0.72 0.003% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 106 (2.00, 0.74, 12.33 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.3, residual support = 176.1: * O T HB ILE 19 - QD1 ILE 19 2.77 +/- 0.37 97.489% * 99.4654% (1.00 10.00 4.30 176.06) = 99.999% kept HB2 GLN 17 - QD1 ILE 19 6.23 +/- 1.08 1.298% * 0.0563% (0.57 1.00 0.02 0.02) = 0.001% QB GLU- 15 - QD1 ILE 19 6.25 +/- 1.07 1.107% * 0.0563% (0.57 1.00 0.02 0.02) = 0.001% HB3 GLU- 25 - QD1 ILE 19 11.18 +/- 1.17 0.041% * 0.0760% (0.76 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QD1 ILE 19 12.50 +/- 1.53 0.017% * 0.0986% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QD1 ILE 19 11.66 +/- 2.24 0.044% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% QB GLU- 114 - QD1 ILE 19 18.66 +/- 1.15 0.001% * 0.0986% (0.99 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - QD1 ILE 19 17.55 +/- 0.99 0.002% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - QD1 ILE 19 18.78 +/- 1.26 0.001% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - QD1 ILE 19 22.24 +/- 1.08 0.000% * 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 = 4.32, residual support = 176.1: * O T HG12 ILE 19 - QD1 ILE 19 2.16 +/- 0.01 99.236% * 97.8860% (1.00 10.00 4.32 176.06) = 99.998% kept T HG LEU 73 - QD1 ILE 19 5.60 +/- 0.81 0.581% * 0.3339% (0.34 10.00 0.02 4.46) = 0.002% HB3 LYS+ 74 - QD1 ILE 19 6.55 +/- 0.36 0.134% * 0.0554% (0.57 1.00 0.02 8.32) = 0.000% T HG LEU 80 - QD1 ILE 19 11.07 +/- 1.07 0.007% * 0.9595% (0.98 10.00 0.02 0.02) = 0.000% T QB LEU 98 - QD1 ILE 19 11.33 +/- 0.66 0.005% * 0.3021% (0.31 10.00 0.02 0.02) = 0.000% QB ALA 61 - QD1 ILE 19 9.57 +/- 0.88 0.016% * 0.0849% (0.87 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QD1 ILE 19 10.72 +/- 1.71 0.014% * 0.0711% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QD1 ILE 19 11.94 +/- 0.80 0.004% * 0.0748% (0.76 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - QD1 ILE 19 12.95 +/- 1.31 0.003% * 0.0515% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 110 - QD1 ILE 19 16.46 +/- 0.58 0.001% * 0.0970% (0.99 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD1 ILE 19 18.62 +/- 2.35 0.000% * 0.0594% (0.61 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD1 ILE 19 17.84 +/- 0.95 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 = 4.3, residual support = 176.0: * O T HG13 ILE 19 - QD1 ILE 19 2.16 +/- 0.01 98.740% * 98.6077% (1.00 10.00 4.30 176.06) = 99.990% kept T HG LEU 71 - QD1 ILE 19 5.70 +/- 1.08 1.087% * 0.8843% (0.90 10.00 0.02 0.02) = 0.010% QG2 THR 39 - QD1 ILE 19 8.34 +/- 1.12 0.046% * 0.0824% (0.84 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - QD1 ILE 19 8.36 +/- 0.57 0.032% * 0.0910% (0.92 1.00 0.02 8.32) = 0.000% QB ALA 34 - QD1 ILE 19 7.14 +/- 0.59 0.090% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - QD1 ILE 19 14.52 +/- 1.48 0.001% * 0.0933% (0.95 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - QD1 ILE 19 13.09 +/- 1.02 0.002% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - QD1 ILE 19 14.85 +/- 0.69 0.001% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% QB ALA 91 - QD1 ILE 19 17.25 +/- 0.39 0.000% * 0.0824% (0.84 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD1 ILE 19 15.97 +/- 0.46 0.001% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - QD1 ILE 19 22.56 +/- 0.89 0.000% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 109 (0.74, 0.74, 12.33 ppm): 1 diagonal assignment: * QD1 ILE 19 - QD1 ILE 19 (1.00) kept Peak 110 (4.63, 4.63, 51.23 ppm): 1 diagonal assignment: * HA ALA 20 - HA ALA 20 (1.00) kept Peak 111 (1.14, 4.63, 51.23 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 2.31, residual support = 15.2: * O T QB ALA 20 - HA ALA 20 2.11 +/- 0.01 99.996% * 99.6998% (1.00 10.00 2.31 15.22) = 100.000% kept HB3 LEU 31 - HA ALA 20 13.32 +/- 0.45 0.002% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - HA ALA 20 14.39 +/- 0.47 0.001% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HA ALA 20 16.82 +/- 0.98 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HA ALA 20 16.82 +/- 0.51 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - HA ALA 20 22.29 +/- 1.33 0.000% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HA ALA 20 22.69 +/- 1.01 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 112 (4.63, 1.14, 19.25 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 2.31, residual support = 15.2: * O T HA ALA 20 - QB ALA 20 2.11 +/- 0.01 99.991% * 99.9427% (1.00 10.00 2.31 15.22) = 100.000% kept HA LEU 71 - QB ALA 20 10.10 +/- 0.25 0.009% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HA LYS+ 102 - QB ALA 20 18.74 +/- 0.49 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 = 2.75, residual support = 28.9: * O T HB2 CYS 21 - HA CYS 21 2.96 +/- 0.09 99.983% * 99.9059% (1.00 10.00 2.75 28.88) = 100.000% kept HB2 PHE 45 - HA CYS 21 12.72 +/- 0.29 0.017% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% QE LYS+ 111 - HA CYS 21 24.60 +/- 0.33 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 = 2.48, residual support = 28.9: * O T HB3 CYS 21 - HA CYS 21 2.39 +/- 0.14 99.998% * 99.9348% (0.69 10.00 2.48 28.88) = 100.000% kept HG2 MET 96 - HA CYS 21 14.90 +/- 0.64 0.002% * 0.0652% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.57 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 = 2.42, residual support = 28.9: * O T HB3 CYS 21 - HB2 CYS 21 1.75 +/- 0.00 99.999% * 99.9348% (0.69 10.00 2.42 28.88) = 100.000% kept HG2 MET 96 - HB2 CYS 21 11.97 +/- 0.66 0.001% * 0.0652% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.49 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 = 2.42, residual support = 28.9: * O T HB2 CYS 21 - HB3 CYS 21 1.75 +/- 0.00 99.999% * 99.9059% (0.69 10.00 2.42 28.88) = 100.000% kept HB2 PHE 45 - HB3 CYS 21 12.15 +/- 0.40 0.001% * 0.0375% (0.26 1.00 0.02 0.02) = 0.000% QE LYS+ 111 - HB3 CYS 21 24.15 +/- 0.37 0.000% * 0.0566% (0.39 1.00 0.02 0.02) = 0.000% Distance limit 2.51 A violated in 0 structures by 0.00 A, kept. Peak 122 (2.60, 2.60, 28.30 ppm): 1 diagonal assignment: * HB3 CYS 21 - HB3 CYS 21 (0.47) kept Peak 123 (4.68, 4.68, 56.96 ppm): 1 diagonal assignment: * HA HIS 22 - HA HIS 22 (0.89) kept Peak 124 (3.50, 4.68, 56.96 ppm): 3 chemical-shift based assignments, quality = 0.757, support = 2.3, residual support = 33.5: * O T HB2 HIS 22 - HA HIS 22 2.48 +/- 0.05 99.999% * 99.8331% (0.76 10.00 2.30 33.55) = 100.000% kept HA LEU 63 - HA HIS 22 19.73 +/- 0.65 0.000% * 0.1244% (0.94 1.00 0.02 0.02) = 0.000% HA2 GLY 101 - HA HIS 22 20.81 +/- 1.87 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 = 3.45, residual support = 33.5: * O T HB3 HIS 22 - HA HIS 22 3.03 +/- 0.00 99.999% * 99.9165% (0.95 10.00 3.45 33.55) = 100.000% kept HD3 ARG+ 54 - HA HIS 22 21.81 +/- 1.18 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 = 2.3, residual support = 33.5: * O T HA HIS 22 - HB2 HIS 22 2.48 +/- 0.05 99.995% * 99.7956% (0.76 10.00 2.30 33.55) = 100.000% kept HA VAL 43 - HB2 HIS 22 12.91 +/- 0.69 0.005% * 0.0998% (0.76 1.00 0.02 0.02) = 0.000% HA ASN 69 - HB2 HIS 22 23.08 +/- 0.41 0.000% * 0.1046% (0.79 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 127 (3.50, 3.50, 29.58 ppm): 1 diagonal assignment: * HB2 HIS 22 - HB2 HIS 22 (0.64) kept Peak 128 (3.24, 3.50, 29.58 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 4.26, residual support = 33.5: * O T HB3 HIS 22 - HB2 HIS 22 1.75 +/- 0.00 100.000% * 99.9165% (0.80 10.00 4.26 33.55) = 100.000% kept HD3 ARG+ 54 - HB2 HIS 22 22.04 +/- 1.29 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 = 3.45, residual support = 33.5: * O T HA HIS 22 - HB3 HIS 22 3.03 +/- 0.00 99.982% * 99.7956% (0.95 10.00 3.45 33.55) = 100.000% kept HA VAL 43 - HB3 HIS 22 12.87 +/- 0.51 0.018% * 0.0998% (0.95 1.00 0.02 0.02) = 0.000% HA ASN 69 - HB3 HIS 22 22.06 +/- 0.40 0.001% * 0.1046% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 130 (3.50, 3.24, 29.58 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 4.26, residual support = 33.5: * O T HB2 HIS 22 - HB3 HIS 22 1.75 +/- 0.00 100.000% * 99.8331% (0.80 10.00 4.26 33.55) = 100.000% kept HA LEU 63 - HB3 HIS 22 21.15 +/- 0.65 0.000% * 0.1244% (1.00 1.00 0.02 0.02) = 0.000% HA2 GLY 101 - HB3 HIS 22 22.82 +/- 1.66 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 = 19.3: * O T QG2 THR 23 - HA THR 23 2.19 +/- 0.21 99.985% * 99.3383% (0.80 10.00 3.25 19.34) = 100.000% kept QG2 THR 77 - HA THR 23 10.61 +/- 0.44 0.011% * 0.0276% (0.22 1.00 0.02 0.02) = 0.000% T QB ALA 91 - HA THR 23 15.91 +/- 0.58 0.001% * 0.2212% (0.18 10.00 0.02 0.02) = 0.000% QB ALA 34 - HA THR 23 13.57 +/- 0.18 0.002% * 0.0830% (0.67 1.00 0.02 0.02) = 0.000% T QG2 THR 39 - HA THR 23 18.02 +/- 0.53 0.000% * 0.2212% (0.18 10.00 0.02 0.02) = 0.000% QG2 ILE 56 - HA THR 23 17.04 +/- 1.21 0.001% * 0.0643% (0.52 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA THR 23 23.81 +/- 0.47 0.000% * 0.0445% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 134 (4.83, 1.28, 21.81 ppm): 12 chemical-shift based assignments, quality = 0.771, support = 3.25, residual support = 19.3: * O T HA THR 23 - QG2 THR 23 2.19 +/- 0.21 48.632% * 94.1523% (0.80 10.00 3.25 19.34) = 94.393% kept O HB THR 23 - QG2 THR 23 2.16 +/- 0.01 51.221% * 5.3094% (0.28 1.00 3.25 19.34) = 5.606% kept HA LEU 80 - QG2 THR 23 5.94 +/- 0.49 0.131% * 0.0483% (0.41 1.00 0.02 7.33) = 0.000% HA ASP- 78 - QG2 THR 23 10.13 +/- 0.32 0.005% * 0.1165% (0.99 1.00 0.02 0.02) = 0.000% HA ASP- 78 - QB ALA 91 9.40 +/- 0.84 0.009% * 0.0123% (0.10 1.00 0.02 0.02) = 0.000% T HA THR 23 - QB ALA 91 15.91 +/- 0.58 0.000% * 0.0990% (0.08 10.00 0.02 0.02) = 0.000% T HA THR 23 - QG2 THR 39 18.02 +/- 0.53 0.000% * 0.2096% (0.18 10.00 0.02 0.02) = 0.000% HA LEU 80 - QB ALA 91 12.51 +/- 0.64 0.001% * 0.0051% (0.04 1.00 0.02 0.02) = 0.000% HB THR 23 - QG2 THR 39 17.51 +/- 0.59 0.000% * 0.0073% (0.06 1.00 0.02 0.02) = 0.000% HA LEU 80 - QG2 THR 39 19.13 +/- 0.87 0.000% * 0.0108% (0.09 1.00 0.02 0.02) = 0.000% HA ASP- 78 - QG2 THR 39 22.85 +/- 0.55 0.000% * 0.0259% (0.22 1.00 0.02 0.02) = 0.000% HB THR 23 - QB ALA 91 18.03 +/- 0.55 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 2.70 +/- 0.38 99.942% * 99.7332% (1.00 10.00 3.41 65.60) = 100.000% kept HB3 LEU 31 - HA VAL 24 9.85 +/- 0.26 0.057% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HA VAL 24 18.85 +/- 0.34 0.001% * 0.0833% (0.84 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HA VAL 24 23.99 +/- 1.19 0.000% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HA VAL 24 29.68 +/- 0.82 0.000% * 0.0978% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.12 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 2.70 +/- 0.38 99.997% * 99.8757% (1.00 10.00 3.41 65.60) = 100.000% kept HA LYS+ 38 - QG1 VAL 24 17.69 +/- 0.43 0.002% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 61 - QG1 VAL 24 18.51 +/- 0.74 0.001% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HD2 PRO 68 - QG1 VAL 24 22.59 +/- 1.00 0.000% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.04 A, kept. Peak 139 (1.10, 1.10, 23.10 ppm): 1 diagonal assignment: * QG1 VAL 24 - QG1 VAL 24 (1.00) kept Peak 140 (4.18, 4.18, 61.45 ppm): 2 diagonal assignments: * HA GLU- 25 - HA GLU- 25 (1.00) kept HA SER 82 - HA SER 82 (0.20) kept Peak 141 (2.20, 4.18, 61.45 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.16, residual support = 126.9: * O T HB2 GLU- 25 - HA GLU- 25 2.95 +/- 0.03 99.969% * 99.2829% (1.00 10.00 5.16 126.93) = 100.000% kept T HB2 GLU- 25 - HA SER 82 13.45 +/- 1.07 0.013% * 0.3216% (0.32 10.00 0.02 0.02) = 0.000% HB2 MET 96 - HA GLU- 25 16.24 +/- 0.44 0.004% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% QG GLN 17 - HA GLU- 25 18.41 +/- 1.45 0.002% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HA SER 82 14.02 +/- 0.33 0.009% * 0.0182% (0.18 1.00 0.02 0.02) = 0.000% HB VAL 70 - HA GLU- 25 21.15 +/- 0.72 0.001% * 0.0939% (0.95 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA GLU- 25 20.58 +/- 0.29 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% QG GLN 17 - HA SER 82 22.73 +/- 1.04 0.001% * 0.0315% (0.32 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA GLU- 25 21.20 +/- 0.74 0.001% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HB VAL 70 - HA SER 82 24.54 +/- 0.69 0.000% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA SER 82 26.59 +/- 0.52 0.000% * 0.0110% (0.11 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA SER 82 25.13 +/- 0.68 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 = 126.9: * O T HB3 GLU- 25 - HA GLU- 25 2.79 +/- 0.05 99.841% * 98.0202% (1.00 10.00 5.00 126.93) = 100.000% kept T HB ILE 19 - HA GLU- 25 13.29 +/- 0.44 0.009% * 0.7491% (0.76 10.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA GLU- 25 8.47 +/- 0.55 0.136% * 0.0244% (0.25 1.00 0.02 0.02) = 0.000% T HB3 GLU- 25 - HA SER 82 13.61 +/- 0.81 0.008% * 0.3175% (0.32 10.00 0.02 0.02) = 0.000% T HB ILE 19 - HA SER 82 18.72 +/- 0.62 0.001% * 0.2427% (0.25 10.00 0.02 0.02) = 0.000% QB GLU- 15 - HA GLU- 25 18.60 +/- 0.72 0.001% * 0.0927% (0.95 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA GLU- 25 20.34 +/- 0.36 0.001% * 0.0927% (0.95 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA SER 82 17.05 +/- 0.82 0.002% * 0.0079% (0.08 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HA SER 82 21.28 +/- 0.41 0.001% * 0.0265% (0.27 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HA GLU- 25 26.12 +/- 0.57 0.000% * 0.0819% (0.84 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA GLU- 25 26.35 +/- 0.93 0.000% * 0.0673% (0.69 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA GLU- 25 25.91 +/- 1.35 0.000% * 0.0595% (0.61 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA SER 82 24.42 +/- 0.49 0.000% * 0.0300% (0.31 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA SER 82 24.80 +/- 0.70 0.000% * 0.0300% (0.31 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA SER 82 24.80 +/- 0.44 0.000% * 0.0285% (0.29 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA GLU- 25 31.01 +/- 0.58 0.000% * 0.0879% (0.90 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA SER 82 30.37 +/- 1.24 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA SER 82 30.27 +/- 0.78 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 = 126.9: * O T HG2 GLU- 25 - HA GLU- 25 2.20 +/- 0.28 99.978% * 99.4877% (1.00 10.00 4.31 126.93) = 100.000% kept T HG2 GLU- 25 - HA SER 82 13.58 +/- 1.15 0.002% * 0.3223% (0.32 10.00 0.02 0.02) = 0.000% HB3 TRP 87 - HA SER 82 9.63 +/- 0.12 0.018% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% HB3 TRP 87 - HA GLU- 25 16.52 +/- 0.46 0.001% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HB3 PHE 95 - HA GLU- 25 21.46 +/- 0.42 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HB3 PHE 95 - HA SER 82 18.30 +/- 0.31 0.000% * 0.0110% (0.11 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HA GLU- 25 33.94 +/- 0.73 0.000% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HG2 GLN 116 - HA GLU- 25 32.38 +/- 0.77 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HA SER 82 30.31 +/- 0.50 0.000% * 0.0121% (0.12 1.00 0.02 0.02) = 0.000% HG2 GLN 116 - HA SER 82 29.06 +/- 0.66 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 = 126.9: * O T HG3 GLU- 25 - HA GLU- 25 3.38 +/- 0.11 99.774% * 99.2510% (1.00 10.00 3.72 126.93) = 100.000% kept T HG3 GLU- 25 - HA SER 82 14.51 +/- 0.82 0.017% * 0.3215% (0.32 10.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HA SER 82 10.18 +/- 0.46 0.141% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HA GLU- 25 12.47 +/- 0.65 0.043% * 0.0602% (0.61 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA GLU- 25 15.51 +/- 0.99 0.012% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HA SER 82 19.02 +/- 0.44 0.003% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HA SER 82 17.33 +/- 1.32 0.006% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HA GLU- 25 26.33 +/- 0.55 0.000% * 0.0939% (0.95 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HA SER 82 20.89 +/- 0.70 0.002% * 0.0169% (0.17 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HA GLU- 25 25.77 +/- 0.90 0.001% * 0.0522% (0.53 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HA GLU- 25 26.11 +/- 0.89 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA SER 82 24.74 +/- 1.13 0.001% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HA GLU- 25 29.19 +/- 0.48 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HA SER 82 27.42 +/- 0.41 0.000% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.28 A, kept. Peak 145 (4.18, 2.20, 28.95 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.16, residual support = 126.9: * O T HA GLU- 25 - HB2 GLU- 25 2.95 +/- 0.03 99.979% * 99.2383% (1.00 10.00 5.16 126.93) = 100.000% kept T HA SER 82 - HB2 GLU- 25 13.45 +/- 1.07 0.013% * 0.6019% (0.61 10.00 0.02 0.02) = 0.000% HA ILE 19 - HB2 GLU- 25 14.45 +/- 0.48 0.008% * 0.0916% (0.92 1.00 0.02 0.02) = 0.000% HA CYS 53 - HB2 GLU- 25 25.74 +/- 0.42 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 = 5.16, residual support = 126.9: * O T HB3 GLU- 25 - HB2 GLU- 25 1.75 +/- 0.00 99.992% * 97.2368% (1.00 10.00 5.16 126.93) = 100.000% kept HG3 GLN 30 - HB2 GLU- 25 8.77 +/- 0.89 0.008% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% T QB GLU- 15 - HB2 GLU- 25 18.57 +/- 0.89 0.000% * 0.9198% (0.95 10.00 0.02 0.02) = 0.000% T HB2 GLN 17 - HB2 GLU- 25 19.93 +/- 0.55 0.000% * 0.9198% (0.95 10.00 0.02 0.02) = 0.000% HB ILE 19 - HB2 GLU- 25 13.33 +/- 0.61 0.001% * 0.0743% (0.76 1.00 0.02 0.02) = 0.000% T HB3 PRO 68 - HB2 GLU- 25 26.39 +/- 1.61 0.000% * 0.5898% (0.61 10.00 0.02 0.02) = 0.000% QB GLU- 114 - HB2 GLU- 25 27.35 +/- 0.56 0.000% * 0.0812% (0.84 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HB2 GLU- 25 26.99 +/- 0.85 0.000% * 0.0668% (0.69 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB2 GLU- 25 32.18 +/- 0.52 0.000% * 0.0872% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 148 (2.52, 2.20, 28.95 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.47, residual support = 126.9: * O T HG2 GLU- 25 - HB2 GLU- 25 2.81 +/- 0.25 99.998% * 99.8559% (1.00 10.00 4.47 126.93) = 100.000% kept HB3 TRP 87 - HB2 GLU- 25 18.17 +/- 0.48 0.002% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HB3 PHE 95 - HB2 GLU- 25 22.69 +/- 0.34 0.000% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HB2 GLU- 25 34.83 +/- 0.67 0.000% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HG2 GLN 116 - HB2 GLU- 25 33.25 +/- 0.72 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 = 3.89, residual support = 126.9: * O T HG3 GLU- 25 - HB2 GLU- 25 2.70 +/- 0.12 99.982% * 99.6757% (1.00 10.00 3.89 126.93) = 100.000% kept HB2 GLU- 79 - HB2 GLU- 25 11.79 +/- 0.63 0.016% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HB2 GLU- 25 16.96 +/- 1.03 0.002% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HB2 GLU- 25 26.67 +/- 0.66 0.000% * 0.0943% (0.95 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HB2 GLU- 25 26.92 +/- 0.92 0.000% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HB2 GLU- 25 26.78 +/- 0.93 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HB2 GLU- 25 29.30 +/- 0.43 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 = 126.9: * O T HA GLU- 25 - HB3 GLU- 25 2.79 +/- 0.05 99.987% * 98.4268% (1.00 10.00 5.00 126.93) = 100.000% kept T HA SER 82 - HB3 GLU- 25 13.61 +/- 0.81 0.008% * 0.5970% (0.61 10.00 0.02 0.02) = 0.000% T HA ILE 19 - HB3 GLU- 25 14.73 +/- 0.45 0.005% * 0.9086% (0.92 10.00 0.02 0.02) = 0.000% HA CYS 53 - HB3 GLU- 25 26.11 +/- 0.35 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 = 5.16, residual support = 126.9: * O T HB2 GLU- 25 - HB3 GLU- 25 1.75 +/- 0.00 100.000% * 98.0062% (1.00 10.00 5.16 126.93) = 100.000% kept T QG GLN 17 - HB3 GLU- 25 18.24 +/- 1.45 0.000% * 0.9607% (0.98 10.00 0.02 0.02) = 0.000% T HB VAL 70 - HB3 GLU- 25 22.25 +/- 0.82 0.000% * 0.9271% (0.95 10.00 0.02 0.02) = 0.000% HB2 MET 96 - HB3 GLU- 25 18.03 +/- 0.35 0.000% * 0.0555% (0.57 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HB3 GLU- 25 22.26 +/- 0.74 0.000% * 0.0334% (0.34 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HB3 GLU- 25 23.12 +/- 0.89 0.000% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 152 (2.01, 2.01, 28.95 ppm): 1 diagonal assignment: * HB3 GLU- 25 - HB3 GLU- 25 (1.00) kept Peak 153 (2.52, 2.01, 28.95 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 126.9: * O T HG2 GLU- 25 - HB3 GLU- 25 2.86 +/- 0.12 99.998% * 99.8559% (1.00 10.00 4.44 126.93) = 100.000% kept HB3 TRP 87 - HB3 GLU- 25 18.33 +/- 0.49 0.002% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HB3 PHE 95 - HB3 GLU- 25 22.90 +/- 0.36 0.000% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HB3 GLU- 25 35.08 +/- 0.71 0.000% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HG2 GLN 116 - HB3 GLU- 25 33.49 +/- 0.75 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 = 126.9: * O T HG3 GLU- 25 - HB3 GLU- 25 2.32 +/- 0.08 99.994% * 99.2075% (1.00 10.00 3.87 126.93) = 100.000% kept HB2 GLU- 79 - HB3 GLU- 25 12.25 +/- 0.76 0.005% * 0.0602% (0.61 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HB3 GLU- 25 16.70 +/- 1.39 0.001% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% T QG GLU- 114 - HB3 GLU- 25 27.11 +/- 0.87 0.000% * 0.5220% (0.53 10.00 0.02 0.02) = 0.000% HG2 PRO 52 - HB3 GLU- 25 27.04 +/- 0.50 0.000% * 0.0938% (0.95 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HB3 GLU- 25 27.09 +/- 0.94 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HB3 GLU- 25 29.64 +/- 0.47 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.01 A, kept. Peak 155 (4.18, 2.52, 37.82 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 126.9: * O T HA GLU- 25 - HG2 GLU- 25 2.20 +/- 0.28 99.997% * 99.2383% (1.00 10.00 4.31 126.93) = 100.000% kept T HA SER 82 - HG2 GLU- 25 13.58 +/- 1.15 0.002% * 0.6019% (0.61 10.00 0.02 0.02) = 0.000% HA ILE 19 - HG2 GLU- 25 16.36 +/- 0.48 0.001% * 0.0916% (0.92 1.00 0.02 0.02) = 0.000% HA CYS 53 - HG2 GLU- 25 27.36 +/- 0.46 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 = 4.47, residual support = 126.9: * O T HB2 GLU- 25 - HG2 GLU- 25 2.81 +/- 0.25 99.996% * 99.7000% (1.00 10.00 4.47 126.93) = 100.000% kept QG GLN 17 - HG2 GLU- 25 19.64 +/- 1.54 0.001% * 0.0977% (0.98 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HG2 GLU- 25 18.30 +/- 0.54 0.002% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 70 - HG2 GLU- 25 22.86 +/- 0.78 0.000% * 0.0943% (0.95 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HG2 GLU- 25 21.73 +/- 0.57 0.001% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HG2 GLU- 25 22.65 +/- 0.90 0.000% * 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 = 126.9: * O T HB3 GLU- 25 - HG2 GLU- 25 2.86 +/- 0.12 99.919% * 99.4104% (1.00 10.00 4.44 126.93) = 100.000% kept HG3 GLN 30 - HG2 GLU- 25 9.81 +/- 0.85 0.074% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HB ILE 19 - HG2 GLU- 25 14.87 +/- 0.61 0.005% * 0.0760% (0.76 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG2 GLU- 25 19.64 +/- 0.91 0.001% * 0.0940% (0.95 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG2 GLU- 25 21.81 +/- 0.60 0.001% * 0.0940% (0.95 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG2 GLU- 25 27.95 +/- 0.57 0.000% * 0.0830% (0.84 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG2 GLU- 25 27.92 +/- 0.88 0.000% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG2 GLU- 25 27.44 +/- 1.50 0.000% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG2 GLU- 25 33.06 +/- 0.66 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 = 126.9: * O T HG3 GLU- 25 - HG2 GLU- 25 1.75 +/- 0.00 99.999% * 99.6757% (1.00 10.00 3.31 126.93) = 100.000% kept HB2 GLU- 79 - HG2 GLU- 25 13.84 +/- 0.68 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HG2 GLU- 25 16.06 +/- 1.22 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HG2 GLU- 25 28.17 +/- 0.68 0.000% * 0.0943% (0.95 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HG2 GLU- 25 27.61 +/- 0.99 0.000% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HG2 GLU- 25 27.96 +/- 0.99 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HG2 GLU- 25 31.05 +/- 0.49 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 160 (4.18, 2.33, 37.82 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.72, residual support = 126.9: * O T HA GLU- 25 - HG3 GLU- 25 3.38 +/- 0.11 99.976% * 98.4268% (1.00 10.00 3.72 126.93) = 100.000% kept T HA SER 82 - HG3 GLU- 25 14.51 +/- 0.82 0.017% * 0.5970% (0.61 10.00 0.02 0.02) = 0.000% T HA ILE 19 - HG3 GLU- 25 16.66 +/- 0.28 0.007% * 0.9086% (0.92 10.00 0.02 0.02) = 0.000% HA CYS 53 - HG3 GLU- 25 28.10 +/- 0.36 0.000% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.20 A, kept. Peak 161 (2.20, 2.33, 37.82 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.89, residual support = 126.9: * O T HB2 GLU- 25 - HG3 GLU- 25 2.70 +/- 0.12 99.998% * 99.7000% (1.00 10.00 3.89 126.93) = 100.000% kept QG GLN 17 - HG3 GLU- 25 19.87 +/- 1.47 0.001% * 0.0977% (0.98 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HG3 GLU- 25 19.55 +/- 0.43 0.001% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 70 - HG3 GLU- 25 23.77 +/- 0.68 0.000% * 0.0943% (0.95 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HG3 GLU- 25 22.81 +/- 0.33 0.000% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HG3 GLU- 25 23.88 +/- 0.76 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.22 A, kept. Peak 162 (2.01, 2.33, 37.82 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.87, residual support = 126.9: * O T HB3 GLU- 25 - HG3 GLU- 25 2.32 +/- 0.08 99.984% * 98.6730% (1.00 10.00 3.87 126.93) = 100.000% kept HG3 GLN 30 - HG3 GLU- 25 10.34 +/- 0.58 0.014% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HB ILE 19 - HG3 GLU- 25 15.36 +/- 0.46 0.001% * 0.0754% (0.76 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG3 GLU- 25 19.93 +/- 0.69 0.000% * 0.0933% (0.95 1.00 0.02 0.02) = 0.000% T QB GLU- 114 - HG3 GLU- 25 29.01 +/- 0.55 0.000% * 0.8242% (0.84 10.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG3 GLU- 25 22.10 +/- 0.43 0.000% * 0.0933% (0.95 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG3 GLU- 25 28.08 +/- 1.45 0.000% * 0.0598% (0.61 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG3 GLU- 25 28.63 +/- 0.83 0.000% * 0.0678% (0.69 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG3 GLU- 25 34.17 +/- 0.56 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 = 126.9: * O T HG2 GLU- 25 - HG3 GLU- 25 1.75 +/- 0.00 100.000% * 99.8559% (1.00 10.00 3.31 126.93) = 100.000% kept HB3 TRP 87 - HG3 GLU- 25 19.70 +/- 0.49 0.000% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HB3 PHE 95 - HG3 GLU- 25 24.63 +/- 0.40 0.000% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HG3 GLU- 25 36.96 +/- 0.71 0.000% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HG2 GLN 116 - HG3 GLU- 25 35.38 +/- 0.74 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 = 3.13, residual support = 35.4: * O T HB THR 26 - HA THR 26 2.94 +/- 0.04 99.999% * 99.8279% (1.00 10.00 3.13 35.40) = 100.000% kept HA ASP- 62 - HA THR 26 23.16 +/- 0.37 0.000% * 0.0922% (0.92 1.00 0.02 0.02) = 0.000% HA SER 117 - HA THR 26 30.47 +/- 0.37 0.000% * 0.0799% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 1 structures by 0.54 A, kept. Peak 167 (1.50, 4.15, 66.74 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 3.13, residual support = 35.4: * O T QG2 THR 26 - HA THR 26 2.82 +/- 0.10 99.984% * 99.3101% (1.00 10.00 3.13 35.40) = 100.000% kept HB2 LYS+ 74 - HA THR 26 12.66 +/- 0.52 0.013% * 0.0891% (0.90 1.00 0.02 0.02) = 0.000% T HB3 LEU 40 - HA THR 26 18.58 +/- 0.57 0.001% * 0.2761% (0.28 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA THR 26 20.75 +/- 1.05 0.001% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HA THR 26 22.96 +/- 0.80 0.000% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA THR 26 26.32 +/- 1.91 0.000% * 0.0958% (0.97 1.00 0.02 0.02) = 0.000% HG LEU 104 - HA THR 26 21.04 +/- 0.48 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - HA THR 26 26.56 +/- 1.09 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 120 - HA THR 26 25.41 +/- 0.44 0.000% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% HG LEU 115 - HA THR 26 27.53 +/- 1.33 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 = 3.13, residual support = 35.4: * O T HA THR 26 - HB THR 26 2.94 +/- 0.04 99.710% * 99.6617% (1.00 10.00 3.13 35.40) = 100.000% kept HA ASN 28 - HB THR 26 8.13 +/- 0.08 0.225% * 0.0308% (0.31 1.00 0.02 0.11) = 0.000% HA ILE 19 - HB THR 26 10.29 +/- 0.29 0.056% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HA ALA 34 - HB THR 26 14.76 +/- 0.32 0.006% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HB THR 26 18.02 +/- 1.89 0.002% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HA CYS 53 - HB THR 26 22.30 +/- 0.48 0.001% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HB THR 26 29.22 +/- 0.42 0.000% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% HA LEU 115 - HB THR 26 25.39 +/- 0.48 0.000% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 1 structures by 0.54 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 = 35.4: * O T QG2 THR 26 - HB THR 26 2.17 +/- 0.01 99.994% * 99.4369% (1.00 10.00 3.00 35.40) = 100.000% kept HB2 LYS+ 74 - HB THR 26 11.36 +/- 0.76 0.005% * 0.0892% (0.90 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB THR 26 20.44 +/- 1.08 0.000% * 0.0986% (0.99 1.00 0.02 0.02) = 0.000% T QB ALA 120 - HB THR 26 25.60 +/- 0.46 0.000% * 0.1346% (0.14 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - HB THR 26 19.92 +/- 0.61 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HB THR 26 23.07 +/- 0.88 0.000% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB THR 26 26.69 +/- 1.90 0.000% * 0.0960% (0.97 1.00 0.02 0.02) = 0.000% HG LEU 104 - HB THR 26 22.12 +/- 0.46 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - HB THR 26 27.07 +/- 1.05 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 115 - HB THR 26 26.91 +/- 1.34 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 = 3.13, residual support = 35.4: * O T HA THR 26 - QG2 THR 26 2.82 +/- 0.10 98.674% * 98.6211% (1.00 10.00 3.13 35.40) = 100.000% kept HA ASN 28 - QG2 THR 26 6.48 +/- 0.11 0.696% * 0.0304% (0.31 1.00 0.02 0.11) = 0.000% HA ILE 19 - QG2 THR 26 6.65 +/- 0.20 0.586% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HA ALA 34 - QG2 THR 26 10.80 +/- 0.33 0.033% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QG2 THR 26 13.97 +/- 1.58 0.008% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% T HA LEU 115 - QG2 THR 26 19.55 +/- 0.39 0.001% * 0.3364% (0.34 10.00 0.02 0.02) = 0.000% T HA GLU- 114 - QG2 THR 26 22.84 +/- 0.33 0.000% * 0.8238% (0.84 10.00 0.02 0.02) = 0.000% HA CYS 53 - QG2 THR 26 17.32 +/- 0.37 0.002% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.08 A, kept. Peak 172 (4.23, 1.50, 23.02 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 35.4: * O T HB THR 26 - QG2 THR 26 2.17 +/- 0.01 100.000% * 99.1149% (1.00 10.00 3.00 35.40) = 100.000% kept T HA SER 117 - QG2 THR 26 23.69 +/- 0.37 0.000% * 0.7936% (0.80 10.00 0.02 0.02) = 0.000% HA ASP- 62 - QG2 THR 26 17.08 +/- 0.30 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 = 96.4: * O T HB2 TRP 27 - HA TRP 27 3.00 +/- 0.01 99.977% * 99.8554% (1.00 10.00 4.44 96.41) = 100.000% kept HA THR 77 - HA TRP 27 12.27 +/- 0.30 0.022% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HD2 PRO 93 - HA TRP 27 20.56 +/- 0.32 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 = 96.4: * O T HB3 TRP 27 - HA TRP 27 2.34 +/- 0.03 99.995% * 99.7166% (1.00 10.00 4.44 96.41) = 100.000% kept HB2 PHE 97 - HA TRP 27 16.04 +/- 0.32 0.001% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HA TRP 27 14.66 +/- 0.54 0.002% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HA TRP 27 16.21 +/- 1.16 0.001% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - HA TRP 27 16.30 +/- 0.48 0.001% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QE LYS+ 38 - HA TRP 27 17.00 +/- 0.54 0.001% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 177 (4.49, 3.56, 30.32 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 96.4: * O T HA TRP 27 - HB2 TRP 27 3.00 +/- 0.01 99.997% * 99.7755% (1.00 10.00 4.44 96.41) = 100.000% kept HA ALA 91 - HB2 TRP 27 18.40 +/- 0.49 0.002% * 0.0921% (0.92 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB2 TRP 27 20.71 +/- 0.34 0.001% * 0.0799% (0.80 1.00 0.02 0.02) = 0.000% HA PRO 52 - HB2 TRP 27 24.72 +/- 0.50 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 = 96.4: * O T HB3 TRP 27 - HB2 TRP 27 1.75 +/- 0.00 99.999% * 99.7166% (1.00 10.00 4.97 96.41) = 100.000% kept QE LYS+ 106 - HB2 TRP 27 16.25 +/- 1.25 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HB2 PHE 97 - HB2 TRP 27 17.24 +/- 0.39 0.000% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HB2 TRP 27 16.37 +/- 0.63 0.000% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - HB2 TRP 27 18.02 +/- 0.44 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QE LYS+ 38 - HB2 TRP 27 18.16 +/- 0.64 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 = 96.4: * O T HA TRP 27 - HB3 TRP 27 2.34 +/- 0.03 99.999% * 99.7755% (1.00 10.00 4.44 96.41) = 100.000% kept HA ALA 91 - HB3 TRP 27 17.38 +/- 0.53 0.001% * 0.0921% (0.92 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB3 TRP 27 19.68 +/- 0.36 0.000% * 0.0799% (0.80 1.00 0.02 0.02) = 0.000% HA PRO 52 - HB3 TRP 27 23.23 +/- 0.49 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 = 96.4: * O T HB2 TRP 27 - HB3 TRP 27 1.75 +/- 0.00 99.998% * 99.8554% (1.00 10.00 4.97 96.41) = 100.000% kept HA THR 77 - HB3 TRP 27 10.37 +/- 0.36 0.002% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HD2 PRO 93 - HB3 TRP 27 19.48 +/- 0.42 0.000% * 0.0999% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 2.61 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 = 4.37, residual support = 90.8: * O T HB2 ASN 28 - HA ASN 28 3.03 +/- 0.01 99.364% * 99.2152% (1.00 10.00 4.37 90.83) = 99.998% kept T HB2 ASN 35 - HA ASN 28 8.08 +/- 0.85 0.341% * 0.4448% (0.45 10.00 0.02 0.02) = 0.002% QE LYS+ 33 - HA ASN 28 9.35 +/- 1.52 0.217% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA ASN 28 10.29 +/- 0.38 0.066% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA ASN 28 17.88 +/- 0.33 0.002% * 0.0522% (0.53 1.00 0.02 0.02) = 0.000% HB2 ASP- 76 - HA ASN 28 14.70 +/- 0.58 0.008% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HA ASN 28 20.47 +/- 1.44 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 = 90.8: * O T HB3 ASN 28 - HA ASN 28 2.37 +/- 0.02 99.709% * 99.8456% (1.00 10.00 4.20 90.83) = 100.000% kept HG2 GLN 30 - HA ASN 28 6.48 +/- 0.51 0.290% * 0.0922% (0.92 1.00 0.02 7.60) = 0.000% QE LYS+ 121 - HA ASN 28 20.17 +/- 2.57 0.000% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HA ASN 28 20.77 +/- 1.22 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 186 (4.13, 2.93, 38.30 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.37, residual support = 90.8: * O T HA ASN 28 - HB2 ASN 28 3.03 +/- 0.01 94.412% * 99.0365% (1.00 10.00 4.37 90.83) = 99.997% kept T HA ASN 28 - HB2 ASN 35 8.08 +/- 0.85 0.323% * 0.3081% (0.31 10.00 0.02 0.02) = 0.001% HA THR 26 - HB2 ASN 28 5.66 +/- 0.17 2.284% * 0.0306% (0.31 1.00 0.02 0.11) = 0.001% HA ALA 34 - HB2 ASN 35 6.01 +/- 0.49 1.749% * 0.0291% (0.29 1.00 0.02 18.29) = 0.001% HA1 GLY 101 - HB2 ASN 35 6.64 +/- 1.06 1.162% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% HA ALA 34 - HB2 ASN 28 12.00 +/- 0.16 0.025% * 0.0937% (0.95 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HB2 ASN 28 13.15 +/- 1.68 0.018% * 0.0793% (0.80 1.00 0.02 0.02) = 0.000% HA THR 26 - HB2 ASN 35 12.68 +/- 0.79 0.019% * 0.0095% (0.10 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB2 ASN 28 15.04 +/- 0.34 0.006% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HA LEU 115 - HB2 ASN 28 26.16 +/- 0.52 0.000% * 0.0988% (1.00 1.00 0.02 0.02) = 0.000% HA LEU 115 - HB2 ASN 35 24.18 +/- 0.98 0.000% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HB2 ASN 28 28.57 +/- 0.49 0.000% * 0.0641% (0.65 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HB2 ASN 28 29.22 +/- 0.48 0.000% * 0.0641% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 124 - HB2 ASN 35 23.80 +/- 1.32 0.000% * 0.0162% (0.16 1.00 0.02 0.02) = 0.000% HA ALA 124 - HB2 ASN 28 30.13 +/- 1.19 0.000% * 0.0521% (0.53 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB2 ASN 35 21.31 +/- 0.85 0.001% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HB2 ASN 35 26.63 +/- 0.76 0.000% * 0.0199% (0.20 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HB2 ASN 35 30.47 +/- 1.06 0.000% * 0.0199% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.37 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 = 5.3, residual support = 90.8: * O T HB3 ASN 28 - HB2 ASN 28 1.75 +/- 0.00 99.971% * 99.4888% (1.00 10.00 5.30 90.83) = 100.000% kept T HB3 ASN 28 - HB2 ASN 35 8.51 +/- 0.72 0.009% * 0.3095% (0.31 10.00 0.02 0.02) = 0.000% HG2 GLN 30 - HB2 ASN 28 7.48 +/- 0.46 0.018% * 0.0918% (0.92 1.00 0.02 7.60) = 0.000% HG2 GLN 30 - HB2 ASN 35 11.27 +/- 0.86 0.002% * 0.0286% (0.29 1.00 0.02 0.02) = 0.000% QE LYS+ 121 - HB2 ASN 35 18.55 +/- 2.77 0.000% * 0.0139% (0.14 1.00 0.02 0.02) = 0.000% QE LYS+ 121 - HB2 ASN 28 22.82 +/- 2.59 0.000% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 ASN 35 19.03 +/- 1.52 0.000% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 ASN 28 23.66 +/- 1.18 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 = 90.8: * O T HA ASN 28 - HB3 ASN 28 2.37 +/- 0.02 99.843% * 99.4977% (1.00 10.00 4.20 90.83) = 100.000% kept HA THR 26 - HB3 ASN 28 7.13 +/- 0.13 0.138% * 0.0307% (0.31 1.00 0.02 0.11) = 0.000% HA ALA 34 - HB3 ASN 28 11.54 +/- 0.21 0.008% * 0.0941% (0.95 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HB3 ASN 28 11.73 +/- 1.69 0.009% * 0.0797% (0.80 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB3 ASN 28 14.98 +/- 0.37 0.002% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HA LEU 115 - HB3 ASN 28 25.42 +/- 0.64 0.000% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HB3 ASN 28 28.27 +/- 0.61 0.000% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HB3 ASN 28 28.55 +/- 0.56 0.000% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 124 - HB3 ASN 28 29.37 +/- 1.23 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 = 5.3, residual support = 90.8: * O T HB2 ASN 28 - HB3 ASN 28 1.75 +/- 0.00 99.984% * 99.2152% (1.00 10.00 5.30 90.83) = 100.000% kept T HB2 ASN 35 - HB3 ASN 28 8.51 +/- 0.72 0.009% * 0.4448% (0.45 10.00 0.02 0.02) = 0.000% QE LYS+ 33 - HB3 ASN 28 10.19 +/- 1.77 0.006% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HB3 ASN 28 11.14 +/- 0.54 0.002% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HB3 ASN 28 19.09 +/- 0.33 0.000% * 0.0522% (0.53 1.00 0.02 0.02) = 0.000% HB2 ASP- 76 - HB3 ASN 28 16.17 +/- 0.62 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HB3 ASN 28 22.50 +/- 1.45 0.000% * 0.0957% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 191 (2.73, 2.73, 38.30 ppm): 1 diagonal assignment: * HB3 ASN 28 - HB3 ASN 28 (1.00) kept Peak 192 (4.00, 4.00, 59.66 ppm): 3 diagonal assignments: * HA GLU- 29 - HA GLU- 29 (1.00) kept HA LYS+ 33 - HA LYS+ 33 (0.26) kept HA GLN 32 - HA GLN 32 (0.10) kept Peak 193 (2.25, 4.00, 59.66 ppm): 33 chemical-shift based assignments, quality = 0.998, support = 5.14, residual support = 92.4: * O T HB2 GLU- 29 - HA GLU- 29 2.90 +/- 0.17 99.429% * 98.3644% (1.00 10.00 5.14 92.39) = 99.999% kept T HB2 GLU- 29 - HA GLN 32 8.05 +/- 0.29 0.222% * 0.2203% (0.22 10.00 0.02 0.11) = 0.001% T HB2 GLU- 29 - HA LYS+ 33 8.51 +/- 0.64 0.163% * 0.2698% (0.27 10.00 0.02 0.02) = 0.000% T HB3 PHE 72 - HA GLU- 29 15.29 +/- 0.46 0.005% * 0.3692% (0.37 10.00 0.02 0.02) = 0.000% T HB3 PHE 72 - HA LYS+ 33 13.80 +/- 0.50 0.009% * 0.1013% (0.10 10.00 0.02 0.02) = 0.000% QG GLU- 14 - HA GLU- 29 14.12 +/- 1.49 0.010% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HA LYS+ 33 10.91 +/- 1.58 0.052% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA LYS+ 33 11.78 +/- 0.55 0.024% * 0.0101% (0.10 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HA GLU- 29 14.27 +/- 1.62 0.009% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA GLN 32 12.04 +/- 0.56 0.021% * 0.0083% (0.08 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HA LYS+ 33 12.74 +/- 1.42 0.019% * 0.0083% (0.08 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA GLU- 29 16.97 +/- 0.64 0.003% * 0.0369% (0.37 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA GLU- 29 17.88 +/- 0.48 0.002% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA GLU- 29 17.31 +/- 0.44 0.002% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA GLU- 29 19.38 +/- 1.40 0.001% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA GLN 32 15.18 +/- 0.27 0.005% * 0.0083% (0.08 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HA GLN 32 14.27 +/- 1.62 0.009% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HA GLN 32 15.92 +/- 1.38 0.004% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA GLU- 29 23.84 +/- 0.36 0.000% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA GLU- 29 25.90 +/- 1.10 0.000% * 0.0788% (0.80 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA LYS+ 33 17.78 +/- 0.33 0.002% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA GLN 32 17.67 +/- 0.34 0.002% * 0.0061% (0.06 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA GLU- 29 28.38 +/- 0.78 0.000% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA GLN 32 21.10 +/- 0.45 0.001% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA LYS+ 33 22.11 +/- 0.35 0.001% * 0.0185% (0.19 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA GLN 32 20.56 +/- 0.92 0.001% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA GLN 32 20.80 +/- 0.52 0.001% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA LYS+ 33 23.96 +/- 1.02 0.000% * 0.0216% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA LYS+ 33 21.78 +/- 0.69 0.001% * 0.0121% (0.12 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA GLN 32 24.33 +/- 1.03 0.000% * 0.0176% (0.18 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA LYS+ 33 22.82 +/- 1.05 0.000% * 0.0121% (0.12 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA GLN 32 28.80 +/- 0.66 0.000% * 0.0216% (0.22 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA LYS+ 33 30.62 +/- 0.59 0.000% * 0.0264% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 2.64 A violated in 0 structures by 0.26 A, kept. Peak 194 (2.16, 4.00, 59.66 ppm): 18 chemical-shift based assignments, quality = 0.955, support = 4.32, residual support = 92.4: * O T HG3 GLU- 29 - HA GLU- 29 3.00 +/- 0.46 23.516% * 82.5158% (1.00 10.00 4.10 92.39) = 78.353% kept O HB3 GLU- 29 - HA GLU- 29 2.78 +/- 0.18 31.713% * 16.8887% (0.80 1.00 5.11 92.39) = 21.627% kept QB GLU- 36 - HA LYS+ 33 2.58 +/- 0.24 43.033% * 0.0110% (0.13 1.00 0.02 0.02) = 0.019% QB GLU- 36 - HA GLN 32 4.53 +/- 0.08 1.498% * 0.0090% (0.11 1.00 0.02 0.02) = 0.001% T HG3 GLU- 29 - HA LYS+ 33 9.84 +/- 0.52 0.014% * 0.2263% (0.27 10.00 0.02 0.02) = 0.000% QB GLU- 36 - HA GLU- 29 7.86 +/- 0.32 0.054% * 0.0402% (0.49 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HA LYS+ 33 8.19 +/- 0.72 0.052% * 0.0181% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HA GLN 32 7.92 +/- 0.33 0.054% * 0.0148% (0.18 1.00 0.02 0.11) = 0.000% HG3 GLU- 29 - HA GLN 32 8.48 +/- 0.61 0.034% * 0.0185% (0.22 1.00 0.02 0.11) = 0.000% HB2 LYS+ 38 - HA LYS+ 33 9.32 +/- 0.24 0.020% * 0.0164% (0.20 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA GLN 32 10.69 +/- 0.20 0.008% * 0.0134% (0.16 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA GLU- 29 15.57 +/- 0.23 0.001% * 0.0599% (0.72 1.00 0.02 0.02) = 0.000% HB3 GLU- 79 - HA GLU- 29 15.13 +/- 0.61 0.001% * 0.0339% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HA GLU- 29 23.14 +/- 0.82 0.000% * 0.0781% (0.94 1.00 0.02 0.02) = 0.000% HB3 GLU- 79 - HA GLN 32 18.64 +/- 0.67 0.000% * 0.0076% (0.09 1.00 0.02 0.02) = 0.000% HB3 GLU- 79 - HA LYS+ 33 20.19 +/- 0.67 0.000% * 0.0093% (0.11 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HA GLN 32 24.49 +/- 0.65 0.000% * 0.0175% (0.21 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HA LYS+ 33 27.05 +/- 0.76 0.000% * 0.0214% (0.26 1.00 0.02 0.02) = 0.000% Distance limit 2.51 A violated in 0 structures by 0.02 A, kept. Peak 195 (2.43, 4.00, 59.66 ppm): 21 chemical-shift based assignments, quality = 0.998, support = 4.62, residual support = 92.4: * O T HG2 GLU- 29 - HA GLU- 29 2.41 +/- 0.38 99.830% * 99.0116% (1.00 10.00 4.62 92.39) = 100.000% kept T HG2 GLU- 29 - HA GLN 32 7.81 +/- 0.48 0.104% * 0.2218% (0.22 10.00 0.02 0.11) = 0.000% T HG2 GLU- 29 - HA LYS+ 33 8.92 +/- 0.56 0.051% * 0.2716% (0.27 10.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HA GLU- 29 14.94 +/- 0.47 0.003% * 0.0956% (0.96 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HA GLN 32 14.86 +/- 0.64 0.003% * 0.0214% (0.22 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HA GLU- 29 18.74 +/- 0.26 0.001% * 0.0641% (0.65 1.00 0.02 0.02) = 0.000% HG3 MET 96 - HA GLU- 29 17.02 +/- 0.76 0.001% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HA LYS+ 33 18.47 +/- 0.66 0.001% * 0.0262% (0.26 1.00 0.02 0.02) = 0.000% HG3 MET 96 - HA GLN 32 14.91 +/- 0.76 0.002% * 0.0049% (0.05 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HA GLN 32 19.81 +/- 0.29 0.001% * 0.0143% (0.14 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HA GLU- 29 25.17 +/- 0.59 0.000% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% HG3 MET 96 - HA LYS+ 33 16.94 +/- 0.85 0.001% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HA LYS+ 33 21.33 +/- 0.35 0.000% * 0.0176% (0.18 1.00 0.02 0.02) = 0.000% HB VAL 107 - HA GLU- 29 23.73 +/- 0.27 0.000% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HA GLU- 29 28.11 +/- 0.81 0.000% * 0.0641% (0.65 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HA LYS+ 33 23.41 +/- 0.56 0.000% * 0.0165% (0.17 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HA GLN 32 24.50 +/- 0.68 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HB VAL 107 - HA GLN 32 22.27 +/- 0.39 0.000% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% HB VAL 107 - HA LYS+ 33 23.10 +/- 0.28 0.000% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HA LYS+ 33 27.49 +/- 1.22 0.000% * 0.0176% (0.18 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HA GLN 32 27.56 +/- 0.92 0.000% * 0.0143% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 1 structures by 0.04 A, kept. Peak 196 (4.00, 2.25, 30.32 ppm): 10 chemical-shift based assignments, quality = 0.998, support = 5.14, residual support = 92.4: * O T HA GLU- 29 - HB2 GLU- 29 2.90 +/- 0.17 99.590% * 98.1508% (1.00 10.00 5.14 92.39) = 99.997% kept T HA LYS+ 33 - HB2 GLU- 29 8.51 +/- 0.64 0.163% * 0.9305% (0.95 10.00 0.02 0.02) = 0.002% T HA GLN 32 - HB2 GLU- 29 8.05 +/- 0.29 0.223% * 0.4410% (0.45 10.00 0.02 0.11) = 0.001% HB2 SER 82 - HB2 GLU- 29 14.34 +/- 1.47 0.010% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% HA VAL 18 - HB2 GLU- 29 13.87 +/- 0.56 0.009% * 0.0984% (1.00 1.00 0.02 0.02) = 0.000% HA VAL 70 - HB2 GLU- 29 16.09 +/- 0.67 0.004% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% HA ALA 88 - HB2 GLU- 29 21.33 +/- 0.77 0.001% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% HA SER 48 - HB2 GLU- 29 23.03 +/- 0.83 0.000% * 0.0714% (0.73 1.00 0.02 0.02) = 0.000% HA GLN 116 - HB2 GLU- 29 29.30 +/- 0.68 0.000% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 GLU- 29 27.05 +/- 0.81 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 = 0.883, support = 4.74, residual support = 92.4: O HB3 GLU- 29 - HB2 GLU- 29 1.75 +/- 0.00 88.116% * 15.8525% (0.80 1.00 4.77 92.39) = 58.643% kept * O T HG3 GLU- 29 - HB2 GLU- 29 2.56 +/- 0.34 11.880% * 82.9216% (1.00 10.00 4.69 92.39) = 41.357% kept T HB3 GLU- 79 - HB2 GLU- 29 13.33 +/- 1.04 0.000% * 0.3409% (0.41 10.00 0.02 0.02) = 0.000% QB GLU- 36 - HB2 GLU- 29 9.65 +/- 0.55 0.003% * 0.0404% (0.49 1.00 0.02 0.02) = 0.000% T HB2 GLN 90 - HB2 GLU- 29 22.32 +/- 0.92 0.000% * 0.7844% (0.95 10.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HB2 GLU- 29 17.26 +/- 0.44 0.000% * 0.0602% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 199 (2.43, 2.25, 30.32 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.22, residual support = 92.4: * O T HG2 GLU- 29 - HB2 GLU- 29 2.72 +/- 0.28 99.992% * 99.6674% (1.00 10.00 4.22 92.39) = 100.000% kept HB3 ASP- 86 - HB2 GLU- 29 15.34 +/- 0.78 0.004% * 0.0962% (0.97 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HB2 GLU- 29 17.69 +/- 0.66 0.002% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HG3 MET 96 - HB2 GLU- 29 17.48 +/- 0.96 0.002% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HB2 GLU- 29 24.26 +/- 0.68 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HB2 GLU- 29 27.31 +/- 0.92 0.000% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HB VAL 107 - HB2 GLU- 29 23.46 +/- 0.50 0.000% * 0.0249% (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 204 (4.00, 2.43, 36.74 ppm): 10 chemical-shift based assignments, quality = 0.998, support = 4.62, residual support = 92.4: * O T HA GLU- 29 - HG2 GLU- 29 2.41 +/- 0.38 99.838% * 98.1508% (1.00 10.00 4.62 92.39) = 99.999% kept T HA LYS+ 33 - HG2 GLU- 29 8.92 +/- 0.56 0.051% * 0.9305% (0.95 10.00 0.02 0.02) = 0.000% T HA GLN 32 - HG2 GLU- 29 7.81 +/- 0.48 0.104% * 0.4410% (0.45 10.00 0.02 0.11) = 0.000% HB2 SER 82 - HG2 GLU- 29 14.67 +/- 1.21 0.004% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% HA VAL 18 - HG2 GLU- 29 16.38 +/- 0.55 0.002% * 0.0984% (1.00 1.00 0.02 0.02) = 0.000% HA VAL 70 - HG2 GLU- 29 17.85 +/- 0.59 0.001% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG2 GLU- 29 22.28 +/- 0.66 0.000% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% HA SER 48 - HG2 GLU- 29 25.05 +/- 0.65 0.000% * 0.0714% (0.73 1.00 0.02 0.02) = 0.000% HA GLN 116 - HG2 GLU- 29 31.48 +/- 0.58 0.000% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG2 GLU- 29 29.18 +/- 0.65 0.000% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 205 (2.25, 2.43, 36.74 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 4.22, residual support = 92.4: * O T HB2 GLU- 29 - HG2 GLU- 29 2.72 +/- 0.28 99.983% * 99.5124% (1.00 10.00 4.22 92.39) = 100.000% kept QG GLU- 14 - HG2 GLU- 29 14.43 +/- 1.55 0.006% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HG2 GLU- 29 15.33 +/- 1.56 0.004% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HG2 GLU- 29 16.77 +/- 0.61 0.002% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HG2 GLU- 29 18.00 +/- 0.67 0.001% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% QG GLN 90 - HG2 GLU- 29 19.85 +/- 1.52 0.001% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HG2 GLU- 29 19.27 +/- 0.70 0.001% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HG2 GLU- 29 18.58 +/- 0.51 0.001% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HG2 GLU- 29 25.83 +/- 0.51 0.000% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HG2 GLU- 29 27.65 +/- 1.13 0.000% * 0.0797% (0.80 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HG2 GLU- 29 29.33 +/- 0.79 0.000% * 0.0975% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 1 structures by 0.33 A, kept. Peak 206 (2.16, 2.43, 36.74 ppm): 6 chemical-shift based assignments, quality = 0.992, support = 4.39, residual support = 92.4: * O T HG3 GLU- 29 - HG2 GLU- 29 1.75 +/- 0.00 94.815% * 55.3193% (1.00 10.00 4.39 92.39) = 95.808% kept O T HB3 GLU- 29 - HG2 GLU- 29 2.87 +/- 0.14 5.180% * 44.2962% (0.80 10.00 4.35 92.39) = 4.192% kept T QB GLU- 36 - HG2 GLU- 29 9.48 +/- 0.49 0.004% * 0.2693% (0.49 10.00 0.02 0.02) = 0.000% HB3 GLU- 79 - HG2 GLU- 29 14.88 +/- 0.87 0.000% * 0.0227% (0.41 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HG2 GLU- 29 17.73 +/- 0.40 0.000% * 0.0402% (0.73 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HG2 GLU- 29 23.64 +/- 0.95 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 = 0.928, support = 4.83, residual support = 162.4: O T HG3 GLN 30 - HA GLN 30 2.46 +/- 0.33 57.716% * 46.1414% (0.87 10.00 4.68 162.41) = 54.219% kept * O T HB2 GLN 30 - HA GLN 30 2.58 +/- 0.12 42.272% * 53.1933% (1.00 10.00 5.02 162.41) = 45.781% kept QB GLU- 15 - HA GLN 30 11.07 +/- 0.80 0.008% * 0.0093% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA GLN 30 14.58 +/- 0.61 0.001% * 0.0527% (0.99 1.00 0.02 0.02) = 0.000% T HB2 PRO 93 - HA GLN 30 22.16 +/- 0.58 0.000% * 0.3012% (0.57 10.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA GLN 30 13.99 +/- 0.60 0.002% * 0.0093% (0.18 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA GLN 30 17.56 +/- 1.24 0.000% * 0.0259% (0.49 1.00 0.02 0.02) = 0.000% HB VAL 108 - HA GLN 30 22.31 +/- 0.98 0.000% * 0.0491% (0.92 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA GLN 30 23.88 +/- 0.68 0.000% * 0.0532% (1.00 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - HA GLN 30 28.28 +/- 0.49 0.000% * 0.1184% (0.22 10.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA GLN 30 28.28 +/- 0.62 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 = 1.0, support = 5.25, residual support = 162.4: * O T HB3 GLN 30 - HA GLN 30 3.02 +/- 0.05 51.491% * 99.4599% (1.00 10.00 5.25 162.41) = 99.977% kept QB LYS+ 33 - HA GLN 30 3.16 +/- 0.73 48.497% * 0.0248% (0.25 1.00 0.02 0.02) = 0.023% HB3 LYS+ 38 - HA GLN 30 13.90 +/- 0.34 0.005% * 0.0941% (0.95 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA GLN 30 17.63 +/- 0.58 0.001% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA GLN 30 17.40 +/- 0.48 0.001% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HA GLN 30 18.26 +/- 3.15 0.002% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA GLN 30 23.96 +/- 0.45 0.000% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA GLN 30 24.13 +/- 0.38 0.000% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA GLN 30 25.35 +/- 0.76 0.000% * 0.0960% (0.97 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA GLN 30 21.74 +/- 1.22 0.000% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA GLN 30 20.26 +/- 0.48 0.001% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA GLN 30 27.60 +/- 0.84 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.16 A, kept. Peak 211 (2.73, 3.84, 58.37 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.8, residual support = 162.4: * O T HG2 GLN 30 - HA GLN 30 3.43 +/- 0.36 99.129% * 99.8053% (1.00 10.00 5.80 162.41) = 99.999% kept HB3 ASN 28 - HA GLN 30 7.73 +/- 0.03 0.863% * 0.0921% (0.92 1.00 0.02 7.60) = 0.001% QE LYS+ 121 - HA GLN 30 20.16 +/- 2.98 0.004% * 0.0686% (0.69 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HA GLN 30 19.27 +/- 1.01 0.004% * 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 = 5.02, residual support = 162.4: * O T HA GLN 30 - HB2 GLN 30 2.58 +/- 0.12 99.882% * 99.6678% (1.00 10.00 5.02 162.41) = 100.000% kept HB THR 39 - HB2 GLN 30 9.04 +/- 0.80 0.061% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HB2 GLN 30 9.46 +/- 0.78 0.044% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QB SER 13 - HB2 GLN 30 14.12 +/- 2.25 0.007% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HB2 GLN 30 14.67 +/- 1.08 0.004% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HB2 GLN 30 20.71 +/- 0.59 0.000% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HA ILE 89 - HB2 GLN 30 18.07 +/- 0.61 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HB2 GLN 30 25.42 +/- 0.54 0.000% * 0.0988% (0.99 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HB2 GLN 30 21.88 +/- 0.34 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 = 4.3, residual support = 162.4: * O T HB3 GLN 30 - HB2 GLN 30 1.75 +/- 0.00 99.584% * 98.9590% (1.00 10.00 4.30 162.41) = 100.000% kept QB LYS+ 33 - HB2 GLN 30 4.53 +/- 0.58 0.415% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% T QB LYS+ 106 - HB2 GLN 30 15.74 +/- 0.71 0.000% * 0.4068% (0.41 10.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB2 GLN 30 14.03 +/- 0.47 0.000% * 0.0936% (0.95 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 GLN 30 16.26 +/- 0.64 0.000% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% HB ILE 56 - HB2 GLN 30 21.44 +/- 0.50 0.000% * 0.0827% (0.84 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HB2 GLN 30 19.13 +/- 2.98 0.000% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HB2 GLN 30 21.76 +/- 0.41 0.000% * 0.0827% (0.84 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HB2 GLN 30 23.02 +/- 0.80 0.000% * 0.0955% (0.97 1.00 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HB2 GLN 30 25.18 +/- 0.78 0.000% * 0.1527% (0.15 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 GLN 30 19.88 +/- 1.25 0.000% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 GLN 30 18.28 +/- 0.51 0.000% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 0 structures by 0.00 A, kept. Peak 215 (2.73, 2.04, 28.09 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 6.12, residual support = 162.4: * O T HG2 GLN 30 - HB2 GLN 30 2.86 +/- 0.11 99.834% * 99.8053% (1.00 10.00 6.12 162.41) = 100.000% kept HB3 ASN 28 - HB2 GLN 30 8.38 +/- 0.34 0.161% * 0.0921% (0.92 1.00 0.02 7.60) = 0.000% QE LYS+ 121 - HB2 GLN 30 18.44 +/- 2.84 0.002% * 0.0686% (0.69 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 GLN 30 17.35 +/- 1.06 0.002% * 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 = 5.25, residual support = 162.4: * O T HA GLN 30 - HB3 GLN 30 3.02 +/- 0.05 99.831% * 99.5115% (1.00 10.00 5.25 162.41) = 100.000% kept HB THR 39 - HB3 GLN 30 10.22 +/- 0.75 0.076% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HB3 GLN 30 13.18 +/- 1.05 0.017% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HB3 GLN 30 10.57 +/- 0.77 0.061% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QB SER 13 - HB3 GLN 30 15.31 +/- 2.08 0.011% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% T HD2 PRO 58 - HB3 GLN 30 22.18 +/- 0.36 0.001% * 0.1743% (0.18 10.00 0.02 0.02) = 0.000% HB2 CYS 53 - HB3 GLN 30 20.53 +/- 0.52 0.001% * 0.0760% (0.76 1.00 0.02 0.02) = 0.000% HA ILE 89 - HB3 GLN 30 17.20 +/- 0.46 0.003% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HB3 GLN 30 25.01 +/- 0.49 0.000% * 0.0986% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.39 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 = 4.3, residual support = 162.4: * O T HB2 GLN 30 - HB3 GLN 30 1.75 +/- 0.00 94.872% * 81.3096% (1.00 10.00 4.30 162.41) = 98.843% kept O HG3 GLN 30 - HB3 GLN 30 2.86 +/- 0.11 5.126% * 17.6160% (0.87 1.00 5.00 162.41) = 1.157% kept HB3 GLU- 100 - HB3 GLN 30 14.90 +/- 0.62 0.000% * 0.0806% (0.99 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HB3 GLN 30 12.00 +/- 0.91 0.001% * 0.0142% (0.18 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HB3 GLN 30 13.40 +/- 0.54 0.000% * 0.0142% (0.18 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HB3 GLN 30 25.86 +/- 0.57 0.000% * 0.7053% (0.87 10.00 0.02 0.02) = 0.000% HB3 PRO 68 - HB3 GLN 30 17.74 +/- 1.43 0.000% * 0.0396% (0.49 1.00 0.02 0.02) = 0.000% HB VAL 108 - HB3 GLN 30 19.59 +/- 0.99 0.000% * 0.0751% (0.92 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HB3 GLN 30 19.43 +/- 0.56 0.000% * 0.0460% (0.57 1.00 0.02 0.02) = 0.000% HB ILE 119 - HB3 GLN 30 22.21 +/- 0.79 0.000% * 0.0813% (1.00 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB3 GLN 30 25.83 +/- 0.43 0.000% * 0.0181% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 218 (1.89, 1.89, 28.09 ppm): 1 diagonal assignment: * HB3 GLN 30 - HB3 GLN 30 (1.00) kept Peak 219 (2.73, 1.89, 28.09 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 6.03, residual support = 162.4: * O T HG2 GLN 30 - HB3 GLN 30 2.36 +/- 0.20 99.857% * 99.8053% (1.00 10.00 6.03 162.41) = 100.000% kept HB3 ASN 28 - HB3 GLN 30 7.15 +/- 0.26 0.141% * 0.0921% (0.92 1.00 0.02 7.60) = 0.000% QE LYS+ 121 - HB3 GLN 30 18.85 +/- 2.89 0.001% * 0.0686% (0.69 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HB3 GLN 30 18.12 +/- 1.01 0.001% * 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 = 5.8, residual support = 162.4: * O T HA GLN 30 - HG2 GLN 30 3.43 +/- 0.36 99.770% * 99.6678% (1.00 10.00 5.80 162.41) = 100.000% kept HB3 SER 82 - HG2 GLN 30 13.56 +/- 1.09 0.038% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HB THR 39 - HG2 GLN 30 11.63 +/- 0.75 0.078% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HG2 GLN 30 11.84 +/- 0.67 0.070% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QB SER 13 - HG2 GLN 30 14.45 +/- 2.01 0.034% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HG2 GLN 30 20.50 +/- 0.56 0.003% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HA ILE 89 - HG2 GLN 30 18.10 +/- 0.65 0.006% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HG2 GLN 30 25.12 +/- 0.66 0.001% * 0.0988% (0.99 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HG2 GLN 30 22.30 +/- 0.45 0.002% * 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 = 0.875, support = 6.29, residual support = 162.4: O T HG3 GLN 30 - HG2 GLN 30 1.75 +/- 0.00 94.870% * 46.1414% (0.87 10.00 6.30 162.41) = 94.134% kept * O T HB2 GLN 30 - HG2 GLN 30 2.86 +/- 0.11 5.128% * 53.1933% (1.00 10.00 6.12 162.41) = 5.866% kept T HB2 PRO 93 - HG2 GLN 30 19.85 +/- 0.64 0.000% * 0.3012% (0.57 10.00 0.02 0.02) = 0.000% QB GLU- 15 - HG2 GLN 30 11.69 +/- 0.84 0.001% * 0.0093% (0.18 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG2 GLN 30 12.66 +/- 0.62 0.001% * 0.0093% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG2 GLN 30 16.93 +/- 0.62 0.000% * 0.0527% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG2 GLN 30 18.11 +/- 1.67 0.000% * 0.0259% (0.49 1.00 0.02 0.02) = 0.000% HB VAL 108 - HG2 GLN 30 20.84 +/- 1.04 0.000% * 0.0491% (0.92 1.00 0.02 0.02) = 0.000% HB ILE 119 - HG2 GLN 30 23.23 +/- 0.79 0.000% * 0.0532% (1.00 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - HG2 GLN 30 26.94 +/- 0.58 0.000% * 0.1184% (0.22 10.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HG2 GLN 30 25.80 +/- 0.79 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 = 6.03, residual support = 162.4: * O T HB3 GLN 30 - HG2 GLN 30 2.36 +/- 0.20 99.528% * 99.4599% (1.00 10.00 6.03 162.41) = 100.000% kept QB LYS+ 33 - HG2 GLN 30 6.12 +/- 0.54 0.467% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 GLN 30 16.58 +/- 0.44 0.001% * 0.0941% (0.95 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG2 GLN 30 15.11 +/- 0.72 0.002% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG2 GLN 30 16.94 +/- 0.73 0.001% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG2 GLN 30 21.93 +/- 0.60 0.000% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 GLN 30 22.57 +/- 0.45 0.000% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 GLN 30 23.07 +/- 0.88 0.000% * 0.0960% (0.97 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 GLN 30 19.34 +/- 1.33 0.000% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HG2 GLN 30 19.59 +/- 2.64 0.001% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 GLN 30 20.25 +/- 0.53 0.000% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 GLN 30 25.03 +/- 0.92 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 = 232.8: * O T HB2 LEU 31 - HA LEU 31 3.02 +/- 0.01 99.557% * 99.2507% (1.00 10.00 6.00 232.79) = 100.000% kept HG LEU 98 - HA LEU 31 8.25 +/- 0.77 0.287% * 0.0522% (0.53 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA LEU 31 10.03 +/- 0.44 0.077% * 0.0721% (0.73 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA LEU 31 11.80 +/- 0.65 0.030% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA LEU 31 12.98 +/- 0.45 0.016% * 0.0958% (0.97 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA LEU 31 14.31 +/- 0.28 0.009% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA LEU 31 15.31 +/- 0.79 0.006% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LEU 31 13.78 +/- 0.31 0.011% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% QB ALA 88 - HA LEU 31 15.96 +/- 0.39 0.005% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA LEU 31 19.32 +/- 1.09 0.002% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA LEU 31 20.21 +/- 0.51 0.001% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA LEU 31 25.43 +/- 0.51 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 = 232.8: * O T HB3 LEU 31 - HA LEU 31 2.46 +/- 0.07 99.976% * 99.6763% (1.00 10.00 6.00 232.79) = 100.000% kept QG1 VAL 24 - HA LEU 31 11.01 +/- 0.20 0.013% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 20 - HA LEU 31 11.72 +/- 0.24 0.009% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HA LEU 31 19.35 +/- 1.17 0.000% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HA LEU 31 16.09 +/- 0.27 0.001% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - HA LEU 31 16.72 +/- 0.31 0.001% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - HA LEU 31 19.71 +/- 1.59 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HA LEU 31 27.69 +/- 1.14 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 = 232.7: * O T HG LEU 31 - HA LEU 31 3.41 +/- 0.40 60.095% * 99.6594% (0.80 10.00 5.97 232.79) = 99.971% kept QG1 VAL 41 - HA LEU 31 3.80 +/- 0.37 34.123% * 0.0310% (0.25 1.00 0.02 0.02) = 0.018% QD2 LEU 73 - HA LEU 31 5.13 +/- 0.23 5.777% * 0.1149% (0.92 1.00 0.02 3.29) = 0.011% QD1 ILE 56 - HA LEU 31 18.96 +/- 0.35 0.002% * 0.1242% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - HA LEU 31 18.95 +/- 1.16 0.002% * 0.0705% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.25 A, kept. Peak 228 (0.00, 3.61, 58.19 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.82, residual support = 232.8: * T QD1 LEU 31 - HA LEU 31 3.50 +/- 0.13 100.000% *100.0000% (1.00 10.00 4.82 232.79) = 100.000% kept Distance limit 3.26 A violated in 0 structures by 0.24 A, kept. Peak 229 (0.07, 3.61, 58.19 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.71, residual support = 232.8: * T QD2 LEU 31 - HA LEU 31 2.06 +/- 0.43 99.810% * 99.6345% (1.00 10.00 5.71 232.79) = 100.000% kept T QG2 VAL 43 - HA LEU 31 7.11 +/- 0.52 0.141% * 0.2484% (0.25 10.00 0.02 0.02) = 0.000% QG2 VAL 83 - HA LEU 31 8.90 +/- 0.48 0.043% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% QD1 ILE 89 - HA LEU 31 11.88 +/- 0.43 0.006% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 1 structures by 0.05 A, kept. Peak 230 (3.61, 1.33, 40.94 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 6.0, residual support = 232.8: * O T HA LEU 31 - HB2 LEU 31 3.02 +/- 0.01 100.000% *100.0000% (1.00 10.00 6.00 232.79) = 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 = 232.8: * O T HB3 LEU 31 - HB2 LEU 31 1.75 +/- 0.00 99.994% * 99.6763% (1.00 10.00 6.00 232.79) = 100.000% kept QG1 VAL 24 - HB2 LEU 31 9.27 +/- 0.29 0.005% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 20 - HB2 LEU 31 12.48 +/- 0.24 0.001% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HB2 LEU 31 21.53 +/- 1.32 0.000% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HB2 LEU 31 17.29 +/- 0.44 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - HB2 LEU 31 17.78 +/- 0.39 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - HB2 LEU 31 21.76 +/- 1.53 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB2 LEU 31 29.36 +/- 1.08 0.000% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 233 (0.79, 1.33, 40.94 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 6.02, residual support = 232.8: * O T HG LEU 31 - HB2 LEU 31 2.37 +/- 0.24 99.130% * 99.6594% (0.80 10.00 6.02 232.79) = 100.000% kept QD2 LEU 73 - HB2 LEU 31 6.85 +/- 0.41 0.256% * 0.1149% (0.92 1.00 0.02 3.29) = 0.000% QG1 VAL 41 - HB2 LEU 31 5.81 +/- 0.45 0.614% * 0.0310% (0.25 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HB2 LEU 31 20.15 +/- 0.36 0.000% * 0.1242% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - HB2 LEU 31 20.86 +/- 1.15 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 = 232.8: * O T QD1 LEU 31 - HB2 LEU 31 2.70 +/- 0.16 100.000% *100.0000% (1.00 10.00 4.87 232.79) = 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 = 232.8: * O T QD2 LEU 31 - HB2 LEU 31 3.01 +/- 0.29 99.178% * 99.6345% (1.00 10.00 5.76 232.79) = 99.999% kept T QG2 VAL 43 - HB2 LEU 31 7.56 +/- 0.68 0.492% * 0.2484% (0.25 10.00 0.02 0.02) = 0.001% QG2 VAL 83 - HB2 LEU 31 8.09 +/- 0.53 0.299% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% QD1 ILE 89 - HB2 LEU 31 11.82 +/- 0.33 0.031% * 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 = 232.8: * O T HA LEU 31 - HB3 LEU 31 2.46 +/- 0.07 100.000% *100.0000% (1.00 10.00 6.00 232.79) = 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 = 232.8: * O T HB2 LEU 31 - HB3 LEU 31 1.75 +/- 0.00 99.979% * 99.2507% (1.00 10.00 6.00 232.79) = 100.000% kept HG LEU 98 - HB3 LEU 31 8.00 +/- 0.95 0.015% * 0.0522% (0.53 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB3 LEU 31 10.32 +/- 0.53 0.003% * 0.0721% (0.73 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB3 LEU 31 12.25 +/- 0.82 0.001% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 LEU 31 12.71 +/- 0.40 0.001% * 0.0958% (0.97 1.00 0.02 0.02) = 0.000% QB ALA 84 - HB3 LEU 31 13.15 +/- 0.26 0.001% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HB3 LEU 31 15.18 +/- 0.48 0.000% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HB3 LEU 31 16.66 +/- 0.88 0.000% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 88 - HB3 LEU 31 14.89 +/- 0.34 0.000% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB3 LEU 31 20.40 +/- 1.13 0.000% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HB3 LEU 31 20.52 +/- 0.53 0.000% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB3 LEU 31 25.34 +/- 0.64 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 = 6.02, residual support = 232.8: * O T HG LEU 31 - HB3 LEU 31 2.90 +/- 0.16 90.445% * 98.0242% (0.80 10.00 6.02 232.79) = 99.987% kept T QD2 LEU 73 - HB3 LEU 31 6.58 +/- 0.52 0.785% * 1.1301% (0.92 10.00 0.02 3.29) = 0.010% QG1 VAL 41 - HB3 LEU 31 4.53 +/- 0.54 8.767% * 0.0305% (0.25 1.00 0.02 0.02) = 0.003% T HG3 LYS+ 121 - HB3 LEU 31 19.32 +/- 1.23 0.001% * 0.6931% (0.57 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - HB3 LEU 31 19.48 +/- 0.52 0.001% * 0.1221% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 240 (0.00, 1.12, 40.94 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.87, residual support = 232.8: * O T QD1 LEU 31 - HB3 LEU 31 2.10 +/- 0.15 100.000% *100.0000% (1.00 10.00 4.87 232.79) = 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 = 232.8: * O T QD2 LEU 31 - HB3 LEU 31 2.81 +/- 0.14 99.445% * 99.6345% (1.00 10.00 5.76 232.79) = 99.999% kept T QG2 VAL 43 - HB3 LEU 31 7.26 +/- 0.59 0.367% * 0.2484% (0.25 10.00 0.02 0.02) = 0.001% QG2 VAL 83 - HB3 LEU 31 8.28 +/- 0.48 0.167% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% QD1 ILE 89 - HB3 LEU 31 11.45 +/- 0.44 0.022% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 242 (3.61, 0.79, 27.16 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 5.97, residual support = 232.8: * O T HA LEU 31 - HG LEU 31 3.41 +/- 0.40 100.000% *100.0000% (0.80 10.00 5.97 232.79) = 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 = 6.02, residual support = 232.8: * O T HB2 LEU 31 - HG LEU 31 2.37 +/- 0.24 99.810% * 99.2507% (0.80 10.00 6.02 232.79) = 100.000% kept HG LEU 98 - HG LEU 31 8.58 +/- 1.23 0.144% * 0.0522% (0.42 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG LEU 31 10.19 +/- 0.83 0.016% * 0.0958% (0.77 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HG LEU 31 12.85 +/- 0.83 0.007% * 0.0721% (0.58 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HG LEU 31 14.09 +/- 1.17 0.005% * 0.0829% (0.67 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG LEU 31 11.42 +/- 0.31 0.009% * 0.0408% (0.33 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG LEU 31 13.72 +/- 0.69 0.004% * 0.0795% (0.64 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG LEU 31 16.04 +/- 1.17 0.002% * 0.0890% (0.72 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG LEU 31 14.03 +/- 0.22 0.003% * 0.0372% (0.30 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG LEU 31 21.19 +/- 1.24 0.000% * 0.0642% (0.52 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG LEU 31 19.10 +/- 0.51 0.000% * 0.0372% (0.30 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG LEU 31 24.62 +/- 0.60 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 = 6.02, residual support = 232.8: * O T HB3 LEU 31 - HG LEU 31 2.90 +/- 0.16 99.767% * 99.4283% (0.80 10.00 6.02 232.79) = 100.000% kept QG1 VAL 24 - HG LEU 31 8.47 +/- 0.64 0.190% * 0.0446% (0.36 1.00 0.02 0.02) = 0.000% QB ALA 20 - HG LEU 31 11.09 +/- 0.43 0.035% * 0.0643% (0.52 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 121 - HG LEU 31 20.98 +/- 1.58 0.001% * 0.2764% (0.22 10.00 0.02 0.02) = 0.000% HG13 ILE 119 - HG LEU 31 20.12 +/- 1.52 0.001% * 0.0992% (0.80 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HG LEU 31 16.07 +/- 0.59 0.004% * 0.0174% (0.14 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - HG LEU 31 16.37 +/- 0.50 0.003% * 0.0135% (0.11 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HG LEU 31 27.63 +/- 1.14 0.000% * 0.0563% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 245 (0.79, 0.79, 27.16 ppm): 1 diagonal assignment: * HG LEU 31 - HG LEU 31 (0.64) kept Peak 246 (0.00, 0.79, 27.16 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 5.0, residual support = 232.8: * O T QD1 LEU 31 - HG LEU 31 2.11 +/- 0.01 100.000% *100.0000% (0.80 10.00 5.00 232.79) = 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 = 5.89, residual support = 232.8: * O T QD2 LEU 31 - HG LEU 31 2.12 +/- 0.01 99.584% * 99.6345% (0.80 10.00 5.89 232.79) = 99.999% kept T QG2 VAL 43 - HG LEU 31 5.90 +/- 0.75 0.276% * 0.2484% (0.20 10.00 0.02 0.02) = 0.001% QG2 VAL 83 - HG LEU 31 6.55 +/- 0.52 0.132% * 0.0723% (0.58 1.00 0.02 0.02) = 0.000% QD1 ILE 89 - HG LEU 31 10.26 +/- 0.29 0.008% * 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 = 4.82, residual support = 232.8: * T HA LEU 31 - QD1 LEU 31 3.50 +/- 0.13 100.000% *100.0000% (1.00 10.00 4.82 232.79) = 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 = 232.8: * O T HB2 LEU 31 - QD1 LEU 31 2.70 +/- 0.16 97.397% * 99.2507% (1.00 10.00 4.87 232.79) = 99.999% kept HG LEU 98 - QD1 LEU 31 5.72 +/- 0.94 2.315% * 0.0522% (0.53 1.00 0.02 0.02) = 0.001% HB3 LEU 80 - QD1 LEU 31 8.79 +/- 0.59 0.089% * 0.0958% (0.97 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 31 9.10 +/- 0.27 0.070% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD1 LEU 31 10.76 +/- 0.91 0.030% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD1 LEU 31 10.38 +/- 0.57 0.034% * 0.0721% (0.73 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD1 LEU 31 11.11 +/- 0.57 0.022% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD1 LEU 31 10.62 +/- 0.26 0.028% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD1 LEU 31 13.02 +/- 0.90 0.009% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 31 15.23 +/- 0.45 0.003% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 31 17.16 +/- 0.88 0.002% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD1 LEU 31 19.33 +/- 0.59 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 = 232.8: * O T HB3 LEU 31 - QD1 LEU 31 2.10 +/- 0.15 99.917% * 99.6763% (1.00 10.00 4.87 232.79) = 100.000% kept QG1 VAL 24 - QD1 LEU 31 7.55 +/- 0.47 0.068% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 20 - QD1 LEU 31 10.04 +/- 0.38 0.010% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - QD1 LEU 31 16.14 +/- 1.27 0.001% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - QD1 LEU 31 12.43 +/- 0.53 0.002% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - QD1 LEU 31 12.80 +/- 0.45 0.002% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - QD1 LEU 31 16.35 +/- 1.15 0.001% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - QD1 LEU 31 22.30 +/- 0.92 0.000% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 251 (0.79, 0.00, 23.44 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 5.0, residual support = 232.8: * O T HG LEU 31 - QD1 LEU 31 2.11 +/- 0.01 96.744% * 99.6594% (0.80 10.00 5.00 232.79) = 99.998% kept QD2 LEU 73 - QD1 LEU 31 5.16 +/- 0.79 0.789% * 0.1149% (0.92 1.00 0.02 3.29) = 0.001% QG1 VAL 41 - QD1 LEU 31 4.22 +/- 0.66 2.465% * 0.0310% (0.25 1.00 0.02 0.02) = 0.001% QD1 ILE 56 - QD1 LEU 31 14.93 +/- 0.47 0.001% * 0.1242% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - QD1 LEU 31 15.50 +/- 0.90 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 = 232.8: * O T QD2 LEU 31 - QD1 LEU 31 2.07 +/- 0.03 97.931% * 99.6345% (1.00 10.00 4.62 232.79) = 99.996% kept T QG2 VAL 43 - QD1 LEU 31 4.37 +/- 0.60 1.476% * 0.2484% (0.25 10.00 0.02 0.02) = 0.004% QG2 VAL 83 - QD1 LEU 31 5.01 +/- 0.40 0.555% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% QD1 ILE 89 - QD1 LEU 31 7.70 +/- 0.34 0.038% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 254 (3.61, 0.07, 21.81 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 5.71, residual support = 232.8: * T HA LEU 31 - QD2 LEU 31 2.06 +/- 0.43 99.858% * 99.9324% (1.00 10.00 5.71 232.79) = 100.000% kept T HA LEU 31 - QG2 VAL 43 7.11 +/- 0.52 0.142% * 0.0676% (0.07 10.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 1 structures by 0.04 A, kept. Peak 255 (1.33, 0.07, 21.81 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 5.76, residual support = 232.8: * O T HB2 LEU 31 - QD2 LEU 31 3.01 +/- 0.29 89.750% * 98.7715% (1.00 10.00 5.76 232.79) = 99.997% kept HG LEU 98 - QD2 LEU 31 6.24 +/- 0.82 1.923% * 0.0520% (0.53 1.00 0.02 0.02) = 0.001% T QB ALA 84 - QD2 LEU 31 9.61 +/- 0.42 0.091% * 0.4061% (0.41 10.00 0.02 0.02) = 0.000% T HB2 LEU 31 - QG2 VAL 43 7.56 +/- 0.68 0.439% * 0.0668% (0.07 10.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD2 LEU 31 8.62 +/- 0.45 0.186% * 0.0953% (0.97 1.00 0.02 0.02) = 0.000% HG LEU 98 - QG2 VAL 43 5.87 +/- 1.24 3.153% * 0.0035% (0.04 1.00 0.02 0.60) = 0.000% HB3 ASP- 44 - QG2 VAL 43 5.83 +/- 0.16 1.899% * 0.0054% (0.05 1.00 0.02 15.21) = 0.000% HB3 LEU 80 - QG2 VAL 43 6.88 +/- 1.05 0.952% * 0.0065% (0.07 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD2 LEU 31 10.18 +/- 0.34 0.068% * 0.0791% (0.80 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD2 LEU 31 10.32 +/- 0.52 0.065% * 0.0717% (0.73 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD2 LEU 31 10.73 +/- 0.72 0.055% * 0.0825% (0.84 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD2 LEU 31 11.82 +/- 0.76 0.030% * 0.0886% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 84 - QG2 VAL 43 6.55 +/- 0.34 0.918% * 0.0027% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD2 LEU 31 11.78 +/- 0.42 0.027% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QG2 VAL 43 9.12 +/- 0.59 0.136% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% QB ALA 88 - QG2 VAL 43 8.71 +/- 0.39 0.166% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD2 LEU 31 16.43 +/- 1.00 0.004% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD2 LEU 31 14.95 +/- 0.38 0.007% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QG2 VAL 43 9.89 +/- 0.67 0.087% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD2 LEU 31 19.63 +/- 0.40 0.001% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QG2 VAL 43 12.26 +/- 0.61 0.023% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - QG2 VAL 43 15.02 +/- 0.82 0.007% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QG2 VAL 43 14.33 +/- 0.52 0.009% * 0.0049% (0.05 1.00 0.02 0.02) = 0.000% QB ALA 124 - QG2 VAL 43 16.09 +/- 0.63 0.004% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.02 A, kept. Peak 256 (1.12, 0.07, 21.81 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 5.76, residual support = 232.8: * O T HB3 LEU 31 - QD2 LEU 31 2.81 +/- 0.14 98.430% * 99.5873% (1.00 10.00 5.76 232.79) = 100.000% kept T HB3 LEU 31 - QG2 VAL 43 7.26 +/- 0.59 0.363% * 0.0674% (0.07 10.00 0.02 0.02) = 0.000% QG1 VAL 24 - QD2 LEU 31 7.87 +/- 0.53 0.267% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 20 - QD2 LEU 31 8.49 +/- 0.27 0.135% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% QB ALA 20 - QG2 VAL 43 7.32 +/- 0.69 0.363% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% QG1 VAL 24 - QG2 VAL 43 8.29 +/- 0.68 0.185% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - QD2 LEU 31 15.28 +/- 1.12 0.004% * 0.0994% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - QD2 LEU 31 12.43 +/- 0.35 0.013% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - QD2 LEU 31 12.71 +/- 0.31 0.012% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - QG2 VAL 43 12.32 +/- 1.05 0.017% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - QG2 VAL 43 9.31 +/- 0.53 0.089% * 0.0012% (0.01 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - QG2 VAL 43 9.04 +/- 0.59 0.111% * 0.0009% (0.01 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - QD2 LEU 31 16.22 +/- 1.31 0.003% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - QD2 LEU 31 21.74 +/- 0.95 0.000% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - QG2 VAL 43 14.57 +/- 1.00 0.006% * 0.0019% (0.02 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - QG2 VAL 43 17.49 +/- 0.75 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 = 5.89, residual support = 232.5: * O T HG LEU 31 - QD2 LEU 31 2.12 +/- 0.01 78.097% * 98.6782% (0.80 10.00 5.89 232.79) = 99.897% kept QD2 LEU 73 - QD2 LEU 31 3.47 +/- 0.54 6.623% * 0.7278% (0.92 1.00 0.13 3.29) = 0.062% QD2 LEU 73 - QG2 VAL 43 3.95 +/- 1.39 10.359% * 0.2887% (0.06 1.00 0.75 7.90) = 0.039% QG1 VAL 41 - QD2 LEU 31 3.67 +/- 0.60 4.562% * 0.0307% (0.25 1.00 0.02 0.02) = 0.002% T HG LEU 31 - QG2 VAL 43 5.90 +/- 0.75 0.207% * 0.0668% (0.05 10.00 0.02 0.02) = 0.000% QG1 VAL 41 - QG2 VAL 43 6.12 +/- 0.36 0.144% * 0.0021% (0.02 1.00 0.02 1.77) = 0.000% QD1 ILE 56 - QD2 LEU 31 14.51 +/- 0.37 0.001% * 0.1230% (1.00 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - QG2 VAL 43 10.73 +/- 0.47 0.005% * 0.0083% (0.07 1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - QD2 LEU 31 15.51 +/- 1.04 0.001% * 0.0698% (0.57 1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - QG2 VAL 43 13.75 +/- 0.77 0.001% * 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 = 232.8: * O T QD1 LEU 31 - QD2 LEU 31 2.07 +/- 0.03 98.515% * 99.9324% (1.00 10.00 4.62 232.79) = 99.999% kept T QD1 LEU 31 - QG2 VAL 43 4.37 +/- 0.60 1.485% * 0.0676% (0.07 10.00 0.02 0.02) = 0.001% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 259 (0.07, 0.07, 21.81 ppm): 2 diagonal assignments: * QD2 LEU 31 - QD2 LEU 31 (1.00) kept QG2 VAL 43 - QG2 VAL 43 (0.02) kept Peak 260 (4.00, 4.00, 59.42 ppm): 3 diagonal assignments: HA LYS+ 33 - HA LYS+ 33 (0.54) kept * HA GLN 32 - HA GLN 32 (0.47) kept HA GLU- 29 - HA GLU- 29 (0.40) kept Peak 261 (2.11, 4.00, 59.42 ppm): 21 chemical-shift based assignments, quality = 0.672, support = 2.86, residual support = 39.1: * O T QB GLN 32 - HA GLN 32 2.37 +/- 0.11 73.655% * 43.9034% (0.69 10.00 2.96 42.99) = 89.971% kept T QB GLN 32 - HA GLU- 29 2.93 +/- 0.30 23.628% * 10.1138% (0.45 10.00 0.71 0.11) = 6.649% kept T QB GLN 32 - HA LYS+ 33 4.21 +/- 0.27 2.689% * 45.1796% (0.71 10.00 4.65 13.11) = 3.380% kept HB VAL 24 - HA GLU- 29 10.04 +/- 0.46 0.013% * 0.0283% (0.44 1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HA GLN 32 12.53 +/- 0.51 0.003% * 0.0352% (0.55 1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HA LYS+ 33 12.62 +/- 0.50 0.003% * 0.0362% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 24 - HA GLN 32 13.66 +/- 0.34 0.002% * 0.0435% (0.68 1.00 0.02 0.02) = 0.000% HB VAL 24 - HA LYS+ 33 16.44 +/- 0.41 0.001% * 0.0448% (0.70 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA LYS+ 33 16.72 +/- 0.66 0.001% * 0.0417% (0.65 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HA LYS+ 33 14.03 +/- 1.50 0.002% * 0.0070% (0.11 1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HA GLU- 29 17.37 +/- 0.50 0.000% * 0.0229% (0.36 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA GLN 32 19.90 +/- 0.58 0.000% * 0.0405% (0.63 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HA GLU- 29 15.96 +/- 1.30 0.001% * 0.0044% (0.07 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA GLU- 29 21.42 +/- 0.81 0.000% * 0.0264% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HA GLN 32 17.77 +/- 1.26 0.000% * 0.0068% (0.11 1.00 0.02 0.02) = 0.000% T HG2 PRO 58 - HA LYS+ 33 28.04 +/- 0.40 0.000% * 0.0894% (0.14 10.00 0.02 0.02) = 0.000% T HG2 PRO 58 - HA GLN 32 28.61 +/- 0.48 0.000% * 0.0869% (0.14 10.00 0.02 0.02) = 0.000% T HG3 PRO 52 - HA GLN 32 30.18 +/- 0.81 0.000% * 0.0869% (0.14 10.00 0.02 0.02) = 0.000% T HG2 PRO 58 - HA GLU- 29 28.79 +/- 0.42 0.000% * 0.0565% (0.09 10.00 0.02 0.02) = 0.000% T HG3 PRO 52 - HA LYS+ 33 31.42 +/- 0.82 0.000% * 0.0894% (0.14 10.00 0.02 0.02) = 0.000% T HG3 PRO 52 - HA GLU- 29 29.43 +/- 0.91 0.000% * 0.0565% (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 = 3.16, residual support = 38.1: * O T QG GLN 32 - HA GLN 32 2.45 +/- 0.22 78.829% * 43.0218% (0.69 10.00 3.08 42.99) = 85.029% kept T QG GLN 32 - HA LYS+ 33 4.40 +/- 1.12 10.633% * 44.2724% (0.71 10.00 4.35 13.11) = 11.802% kept T QG GLN 32 - HA GLU- 29 3.92 +/- 0.86 10.520% * 12.0124% (0.45 10.00 0.86 0.11) = 3.168% kept T HB2 GLU- 100 - HA GLN 32 11.75 +/- 0.52 0.007% * 0.1196% (0.19 10.00 0.02 0.02) = 0.000% T HB2 GLU- 100 - HA LYS+ 33 12.58 +/- 0.49 0.005% * 0.1231% (0.20 10.00 0.02 0.02) = 0.000% QG GLU- 79 - HA GLU- 29 14.01 +/- 0.70 0.003% * 0.0243% (0.39 1.00 0.02 0.02) = 0.000% T HB2 GLU- 100 - HA GLU- 29 16.93 +/- 0.51 0.001% * 0.0778% (0.12 10.00 0.02 0.02) = 0.000% QG GLU- 79 - HA GLN 32 17.50 +/- 0.73 0.001% * 0.0373% (0.60 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HA LYS+ 33 18.77 +/- 0.77 0.000% * 0.0384% (0.61 1.00 0.02 0.02) = 0.000% HB VAL 107 - HA GLN 32 22.27 +/- 0.39 0.000% * 0.0261% (0.42 1.00 0.02 0.02) = 0.000% HB VAL 107 - HA LYS+ 33 23.10 +/- 0.28 0.000% * 0.0269% (0.43 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HA GLN 32 19.81 +/- 0.29 0.000% * 0.0096% (0.15 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HA GLU- 29 18.74 +/- 0.26 0.000% * 0.0062% (0.10 1.00 0.02 0.02) = 0.000% T HB2 GLN 116 - HA LYS+ 33 30.14 +/- 0.45 0.000% * 0.0876% (0.14 10.00 0.02 0.02) = 0.000% HB3 PHE 45 - HA LYS+ 33 21.33 +/- 0.35 0.000% * 0.0099% (0.16 1.00 0.02 0.02) = 0.000% HB VAL 107 - HA GLU- 29 23.73 +/- 0.27 0.000% * 0.0170% (0.27 1.00 0.02 0.02) = 0.000% T HB2 GLN 116 - HA GLU- 29 31.94 +/- 0.44 0.000% * 0.0554% (0.09 10.00 0.02 0.02) = 0.000% QE LYS+ 112 - HA LYS+ 33 27.49 +/- 1.22 0.000% * 0.0099% (0.16 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HA GLN 32 27.56 +/- 0.92 0.000% * 0.0096% (0.15 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HA GLU- 29 28.11 +/- 0.81 0.000% * 0.0062% (0.10 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HA GLN 32 30.18 +/- 0.52 0.000% * 0.0085% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 263 (4.00, 2.11, 27.95 ppm): 10 chemical-shift based assignments, quality = 0.716, support = 2.73, residual support = 36.6: * O T HA GLN 32 - QB GLN 32 2.37 +/- 0.11 73.671% * 38.6362% (0.69 10.00 2.96 42.99) = 84.114% kept T HA GLU- 29 - QB GLN 32 2.93 +/- 0.30 23.633% * 17.8553% (0.90 10.00 0.71 0.11) = 12.470% kept T HA LYS+ 33 - QB GLN 32 4.21 +/- 0.27 2.690% * 42.9853% (0.76 10.00 4.65 13.11) = 3.417% kept HA VAL 18 - QB GLN 32 14.06 +/- 0.44 0.002% * 0.0519% (0.92 1.00 0.02 0.02) = 0.000% HB2 SER 82 - QB GLN 32 14.56 +/- 1.23 0.001% * 0.0543% (0.97 1.00 0.02 0.02) = 0.000% HA VAL 70 - QB GLN 32 13.01 +/- 0.41 0.003% * 0.0252% (0.45 1.00 0.02 0.02) = 0.000% T HD2 PRO 52 - QB GLN 32 26.68 +/- 0.48 0.000% * 0.2738% (0.49 10.00 0.02 0.02) = 0.000% HA ALA 88 - QB GLN 32 19.79 +/- 0.57 0.000% * 0.0408% (0.73 1.00 0.02 0.02) = 0.000% HA SER 48 - QB GLN 32 24.15 +/- 0.49 0.000% * 0.0519% (0.92 1.00 0.02 0.02) = 0.000% HA GLN 116 - QB GLN 32 26.24 +/- 0.53 0.000% * 0.0252% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 264 (2.11, 2.11, 27.95 ppm): 1 diagonal assignment: * QB GLN 32 - QB GLN 32 (1.00) kept Peak 265 (2.39, 2.11, 27.95 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.17, residual support = 43.0: * O T QG GLN 32 - QB GLN 32 2.11 +/- 0.02 99.997% * 99.7611% (1.00 10.00 3.17 42.99) = 100.000% kept QG GLU- 79 - QB GLN 32 14.77 +/- 0.72 0.001% * 0.0865% (0.87 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - QB GLN 32 12.68 +/- 0.46 0.002% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HB VAL 107 - QB GLN 32 21.09 +/- 0.35 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - QB GLN 32 17.96 +/- 0.40 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - QB GLN 32 25.35 +/- 0.72 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - QB GLN 32 28.20 +/- 0.45 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 = 0.709, support = 3.1, residual support = 36.7: * O T HA GLN 32 - QG GLN 32 2.45 +/- 0.22 78.837% * 37.2336% (0.69 10.00 3.08 42.99) = 81.645% kept T HA LYS+ 33 - QG GLN 32 4.40 +/- 1.12 10.634% * 41.4248% (0.76 10.00 4.35 13.11) = 12.253% kept T HA GLU- 29 - QG GLN 32 3.92 +/- 0.86 10.520% * 20.8561% (0.90 10.00 0.86 0.11) = 6.103% kept HA VAL 70 - QG GLN 32 13.31 +/- 0.65 0.004% * 0.0243% (0.45 1.00 0.02 0.02) = 0.000% HA VAL 18 - QG GLN 32 14.84 +/- 0.54 0.002% * 0.0500% (0.92 1.00 0.02 0.02) = 0.000% HB2 SER 82 - QG GLN 32 15.09 +/- 1.58 0.002% * 0.0523% (0.97 1.00 0.02 0.02) = 0.000% T HA GLN 116 - QG GLN 32 26.68 +/- 0.61 0.000% * 0.2430% (0.45 10.00 0.02 0.02) = 0.000% HA ALA 88 - QG GLN 32 20.24 +/- 1.31 0.000% * 0.0394% (0.73 1.00 0.02 0.02) = 0.000% HA SER 48 - QG GLN 32 25.01 +/- 0.98 0.000% * 0.0500% (0.92 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QG GLN 32 27.41 +/- 0.86 0.000% * 0.0264% (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 = 3.17, residual support = 43.0: * O T QB GLN 32 - QG GLN 32 2.11 +/- 0.02 99.993% * 99.6746% (1.00 10.00 3.17 42.99) = 100.000% kept HB VAL 24 - QG GLN 32 11.92 +/- 1.37 0.004% * 0.0988% (0.99 1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - QG GLN 32 13.09 +/- 0.46 0.002% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - QG GLN 32 18.70 +/- 0.95 0.000% * 0.0920% (0.92 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - QG GLN 32 15.54 +/- 1.42 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - QG GLN 32 26.81 +/- 0.61 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - QG GLN 32 28.08 +/- 0.94 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 = 6.35, residual support = 158.7: * O T QB LYS+ 33 - HA LYS+ 33 2.21 +/- 0.04 98.751% * 96.5845% (1.00 10.00 6.35 158.74) = 99.998% kept T QB LYS+ 33 - HA GLN 32 5.38 +/- 0.21 0.483% * 0.2484% (0.26 10.00 0.02 13.11) = 0.001% T QB LYS+ 33 - HA GLU- 29 6.00 +/- 0.83 0.342% * 0.2697% (0.28 10.00 0.02 0.02) = 0.001% HB3 GLN 30 - HA GLU- 29 5.88 +/- 0.20 0.288% * 0.0067% (0.07 1.00 0.02 24.93) = 0.000% HB3 GLN 30 - HA LYS+ 33 7.93 +/- 0.27 0.047% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA LYS+ 33 9.99 +/- 0.19 0.012% * 0.0397% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA GLN 32 7.55 +/- 0.12 0.063% * 0.0062% (0.06 1.00 0.02 1.78) = 0.000% T QB LYS+ 81 - HA GLU- 29 16.74 +/- 0.38 0.001% * 0.2602% (0.27 10.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HA LYS+ 33 21.48 +/- 0.54 0.000% * 0.9321% (0.97 10.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA GLN 32 10.63 +/- 0.24 0.008% * 0.0102% (0.11 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HA GLN 32 18.94 +/- 0.47 0.000% * 0.2397% (0.25 10.00 0.02 0.02) = 0.000% HB ILE 103 - HA LYS+ 33 17.90 +/- 0.54 0.000% * 0.0914% (0.95 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA LYS+ 33 17.95 +/- 0.60 0.000% * 0.0892% (0.92 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA GLN 32 15.34 +/- 0.67 0.001% * 0.0235% (0.24 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA LYS+ 33 19.33 +/- 0.50 0.000% * 0.0914% (0.95 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA LYS+ 33 20.94 +/- 0.38 0.000% * 0.0947% (0.98 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA GLN 32 17.61 +/- 0.48 0.000% * 0.0235% (0.24 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA GLU- 29 15.74 +/- 0.23 0.001% * 0.0111% (0.11 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA GLU- 29 18.82 +/- 0.73 0.000% * 0.0255% (0.26 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA GLU- 29 19.42 +/- 0.46 0.000% * 0.0255% (0.26 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA GLN 32 20.10 +/- 0.50 0.000% * 0.0243% (0.25 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA LYS+ 33 25.93 +/- 1.12 0.000% * 0.0957% (0.99 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA GLN 32 20.84 +/- 0.80 0.000% * 0.0229% (0.24 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA GLU- 29 22.12 +/- 1.21 0.000% * 0.0267% (0.28 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HA LYS+ 33 32.07 +/- 0.54 0.000% * 0.2408% (0.25 10.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA GLU- 29 22.70 +/- 0.57 0.000% * 0.0249% (0.26 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA GLU- 29 23.09 +/- 0.41 0.000% * 0.0264% (0.27 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA GLN 32 23.25 +/- 1.05 0.000% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA LYS+ 33 27.46 +/- 0.41 0.000% * 0.0547% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA LYS+ 33 25.02 +/- 1.19 0.000% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA LYS+ 33 31.82 +/- 0.70 0.000% * 0.0932% (0.97 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HA GLU- 29 30.54 +/- 0.55 0.000% * 0.0672% (0.07 10.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HA GLN 32 31.02 +/- 0.48 0.000% * 0.0619% (0.06 10.00 0.02 0.02) = 0.000% HB ILE 56 - HA GLU- 29 27.03 +/- 0.43 0.000% * 0.0153% (0.16 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA GLN 32 27.02 +/- 0.49 0.000% * 0.0141% (0.15 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA GLU- 29 30.56 +/- 0.84 0.000% * 0.0260% (0.27 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA LYS+ 33 29.22 +/- 0.70 0.000% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA GLN 32 31.67 +/- 0.54 0.000% * 0.0240% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA GLN 32 26.28 +/- 1.13 0.000% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA GLU- 29 28.61 +/- 1.13 0.000% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA GLU- 29 27.11 +/- 0.71 0.000% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA GLN 32 27.41 +/- 0.76 0.000% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 272 (1.38, 4.01, 59.34 ppm): 45 chemical-shift based assignments, quality = 1.0, support = 6.17, residual support = 158.7: * O T HG3 LYS+ 33 - HA LYS+ 33 3.13 +/- 0.24 92.539% * 94.7097% (1.00 10.00 6.17 158.74) = 99.980% kept T HG3 LYS+ 33 - HA GLU- 29 6.99 +/- 1.71 3.360% * 0.2644% (0.28 10.00 0.02 0.02) = 0.010% T HG3 LYS+ 33 - HA GLN 32 6.08 +/- 0.89 3.492% * 0.2436% (0.26 10.00 0.02 13.11) = 0.010% T HG3 LYS+ 102 - HA LYS+ 33 15.99 +/- 1.34 0.006% * 0.8959% (0.95 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HA GLN 32 13.69 +/- 1.53 0.018% * 0.2304% (0.24 10.00 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 33 13.07 +/- 2.72 0.049% * 0.0758% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 33 11.50 +/- 0.47 0.038% * 0.0914% (0.97 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 33 11.05 +/- 0.41 0.051% * 0.0498% (0.53 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA GLU- 29 10.18 +/- 0.33 0.083% * 0.0255% (0.27 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA GLN 32 9.54 +/- 0.43 0.125% * 0.0128% (0.14 1.00 0.02 0.02) = 0.000% HB VAL 42 - HA LYS+ 33 14.25 +/- 0.26 0.011% * 0.0939% (0.99 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA LYS+ 33 21.44 +/- 0.89 0.001% * 0.9387% (0.99 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA GLN 32 11.55 +/- 0.18 0.038% * 0.0235% (0.25 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HA LYS+ 33 20.77 +/- 0.68 0.001% * 0.7584% (0.80 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HA GLU- 29 18.55 +/- 1.43 0.003% * 0.2501% (0.26 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HA GLN 32 18.86 +/- 0.76 0.002% * 0.1950% (0.21 10.00 0.02 0.02) = 0.000% QB LEU 98 - HA GLU- 29 12.62 +/- 0.42 0.023% * 0.0139% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 33 13.47 +/- 0.90 0.016% * 0.0146% (0.15 1.00 0.02 0.02) = 0.000% HB VAL 42 - HA GLN 32 14.70 +/- 0.34 0.009% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HA GLU- 29 21.45 +/- 0.77 0.001% * 0.2117% (0.22 10.00 0.02 0.02) = 0.000% QB ALA 12 - HA GLU- 29 15.47 +/- 2.15 0.008% * 0.0212% (0.22 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA GLU- 29 23.30 +/- 0.92 0.001% * 0.2621% (0.28 10.00 0.02 0.02) = 0.000% HG LEU 98 - HA GLN 32 11.78 +/- 0.97 0.039% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA GLN 32 23.50 +/- 0.79 0.001% * 0.2414% (0.25 10.00 0.02 0.02) = 0.000% HB VAL 42 - HA GLU- 29 16.23 +/- 0.45 0.005% * 0.0262% (0.28 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA GLN 32 16.64 +/- 2.47 0.006% * 0.0195% (0.21 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 33 16.53 +/- 0.46 0.004% * 0.0263% (0.28 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA GLU- 29 12.98 +/- 0.43 0.020% * 0.0041% (0.04 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA GLU- 29 14.82 +/- 0.40 0.009% * 0.0074% (0.08 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 33 18.66 +/- 0.28 0.002% * 0.0211% (0.22 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA GLU- 29 15.25 +/- 0.22 0.007% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA GLU- 29 14.62 +/- 0.84 0.010% * 0.0041% (0.04 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA LYS+ 33 17.85 +/- 0.51 0.003% * 0.0146% (0.15 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA GLN 32 16.84 +/- 0.20 0.004% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA GLN 32 16.44 +/- 0.20 0.005% * 0.0054% (0.06 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA GLN 32 15.55 +/- 0.43 0.006% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA LYS+ 33 23.16 +/- 2.38 0.001% * 0.0236% (0.25 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA LYS+ 33 25.75 +/- 0.58 0.000% * 0.0236% (0.25 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA LYS+ 33 32.58 +/- 0.50 0.000% * 0.0849% (0.90 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA GLN 32 22.95 +/- 2.28 0.001% * 0.0061% (0.06 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA GLU- 29 24.74 +/- 0.46 0.000% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA GLN 32 24.79 +/- 0.48 0.000% * 0.0061% (0.06 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA GLU- 29 25.95 +/- 2.31 0.000% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA GLN 32 32.30 +/- 0.54 0.000% * 0.0218% (0.23 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA GLU- 29 33.20 +/- 0.43 0.000% * 0.0237% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.08 A, kept. Peak 273 (1.63, 4.01, 59.34 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.94, residual support = 158.7: * T QD LYS+ 33 - HA LYS+ 33 3.09 +/- 0.79 97.339% * 97.7340% (1.00 10.00 4.94 158.74) = 99.993% kept T QD LYS+ 33 - HA GLU- 29 6.34 +/- 1.32 1.390% * 0.2729% (0.28 10.00 0.02 0.02) = 0.004% T QD LYS+ 33 - HA GLN 32 6.39 +/- 1.37 1.252% * 0.2513% (0.26 10.00 0.02 13.11) = 0.003% HD2 LYS+ 74 - HA LYS+ 33 18.90 +/- 0.30 0.004% * 0.0553% (0.57 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA LYS+ 33 32.86 +/- 0.49 0.000% * 0.8765% (0.90 10.00 0.02 0.02) = 0.000% QB ALA 57 - HA LYS+ 33 22.39 +/- 0.30 0.001% * 0.0848% (0.87 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA GLU- 29 17.44 +/- 0.35 0.006% * 0.0154% (0.16 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HA LYS+ 33 25.19 +/- 1.21 0.001% * 0.0977% (1.00 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA GLN 32 18.78 +/- 0.27 0.004% * 0.0142% (0.15 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA GLN 32 31.58 +/- 0.60 0.000% * 0.2254% (0.23 10.00 0.02 0.02) = 0.000% QB ALA 57 - HA GLU- 29 21.95 +/- 0.32 0.001% * 0.0237% (0.24 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA GLU- 29 32.98 +/- 0.47 0.000% * 0.2447% (0.25 10.00 0.02 0.02) = 0.000% QB ALA 57 - HA GLN 32 22.71 +/- 0.26 0.001% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HA GLN 32 26.57 +/- 1.20 0.000% * 0.0251% (0.26 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HA GLU- 29 29.23 +/- 1.21 0.000% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HA LYS+ 33 32.57 +/- 0.67 0.000% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HA GLU- 29 31.30 +/- 0.69 0.000% * 0.0054% (0.06 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HA GLN 32 32.39 +/- 0.60 0.000% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.13 A, kept. Peak 274 (2.92, 4.01, 59.34 ppm): 24 chemical-shift based assignments, quality = 0.837, support = 5.24, residual support = 130.9: * T QE LYS+ 33 - HA LYS+ 33 3.46 +/- 0.74 34.887% * 71.2800% (1.00 10.00 5.60 158.74) = 79.684% kept T HB2 ASN 28 - HA GLU- 29 3.74 +/- 0.04 19.096% * 19.5065% (0.27 10.00 4.97 31.86) = 11.936% kept T HB2 ASN 35 - HA GLN 32 3.24 +/- 0.49 41.682% * 6.2529% (0.09 10.00 2.24 6.90) = 8.351% kept T HB2 ASN 35 - HA LYS+ 33 5.80 +/- 0.31 1.200% * 0.2431% (0.34 10.00 0.02 0.65) = 0.009% T QE LYS+ 33 - HA GLN 32 6.62 +/- 1.63 1.261% * 0.1833% (0.26 10.00 0.02 13.11) = 0.007% T QE LYS+ 33 - HA GLU- 29 6.97 +/- 1.94 1.114% * 0.1990% (0.28 10.00 0.02 0.02) = 0.007% T HB2 ASN 28 - HA GLN 32 6.78 +/- 0.35 0.566% * 0.1797% (0.25 10.00 0.02 0.02) = 0.003% T HB2 ASN 28 - HA LYS+ 33 9.87 +/- 0.28 0.061% * 0.6987% (0.98 10.00 0.02 0.02) = 0.001% T HB2 ASN 35 - HA GLU- 29 8.72 +/- 0.61 0.100% * 0.0679% (0.10 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HA LYS+ 33 19.36 +/- 1.52 0.001% * 0.6393% (0.90 10.00 0.02 0.02) = 0.000% HB2 ASN 69 - HA LYS+ 33 13.41 +/- 1.23 0.011% * 0.0110% (0.15 1.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HA GLU- 29 21.02 +/- 1.55 0.001% * 0.1785% (0.25 10.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HA GLU- 29 16.92 +/- 0.64 0.002% * 0.0443% (0.06 10.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HA LYS+ 33 21.06 +/- 0.74 0.001% * 0.1587% (0.22 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HA GLN 32 21.42 +/- 1.44 0.001% * 0.1644% (0.23 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA LYS+ 33 18.37 +/- 0.44 0.001% * 0.0490% (0.69 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA GLN 32 14.94 +/- 0.41 0.005% * 0.0126% (0.18 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA GLU- 29 15.03 +/- 0.39 0.005% * 0.0137% (0.19 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HA GLN 32 19.98 +/- 0.62 0.001% * 0.0408% (0.06 10.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA LYS+ 33 24.77 +/- 0.51 0.000% * 0.0461% (0.65 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA GLU- 29 20.18 +/- 0.38 0.001% * 0.0129% (0.18 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HA GLN 32 16.68 +/- 1.10 0.003% * 0.0028% (0.04 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA GLN 32 23.42 +/- 0.37 0.000% * 0.0119% (0.17 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HA GLU- 29 19.07 +/- 1.14 0.001% * 0.0031% (0.04 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 = 6.35, residual support = 158.7: * O T HA LYS+ 33 - QB LYS+ 33 2.21 +/- 0.04 98.832% * 98.1731% (1.00 10.00 6.35 158.74) = 99.995% kept T HA GLU- 29 - QB LYS+ 33 6.00 +/- 0.83 0.343% * 0.9474% (0.97 10.00 0.02 0.02) = 0.003% T HA GLN 32 - QB LYS+ 33 5.38 +/- 0.21 0.484% * 0.2730% (0.28 10.00 0.02 13.11) = 0.001% HB2 SER 37 - QB LYS+ 33 6.10 +/- 0.70 0.307% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HA VAL 70 - QB LYS+ 33 9.09 +/- 0.75 0.025% * 0.0852% (0.87 1.00 0.02 0.02) = 0.000% HA VAL 18 - QB LYS+ 33 10.50 +/- 0.40 0.009% * 0.0929% (0.95 1.00 0.02 0.02) = 0.000% HB2 SER 82 - QB LYS+ 33 17.17 +/- 1.18 0.000% * 0.0880% (0.90 1.00 0.02 0.02) = 0.000% T HD2 PRO 52 - QB LYS+ 33 25.59 +/- 0.45 0.000% * 0.1515% (0.15 10.00 0.02 0.02) = 0.000% HA GLN 116 - QB LYS+ 33 23.56 +/- 0.63 0.000% * 0.0852% (0.87 1.00 0.02 0.02) = 0.000% HA ALA 88 - QB LYS+ 33 21.25 +/- 0.54 0.000% * 0.0303% (0.31 1.00 0.02 0.02) = 0.000% HA SER 48 - QB LYS+ 33 23.46 +/- 0.41 0.000% * 0.0517% (0.53 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 = 6.18, residual support = 158.7: * O T HG3 LYS+ 33 - QB LYS+ 33 2.47 +/- 0.09 99.818% * 96.3761% (1.00 10.00 6.18 158.74) = 100.000% kept T QB LEU 98 - QB LYS+ 33 9.70 +/- 0.40 0.028% * 0.5071% (0.53 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - QB LYS+ 33 8.38 +/- 0.53 0.075% * 0.0930% (0.97 1.00 0.02 0.02) = 0.000% QB ALA 12 - QB LYS+ 33 10.63 +/- 2.07 0.045% * 0.0772% (0.80 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QB LYS+ 33 15.06 +/- 1.17 0.002% * 0.9117% (0.95 10.00 0.02 0.02) = 0.000% HB VAL 42 - QB LYS+ 33 11.45 +/- 0.35 0.010% * 0.0955% (0.99 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QB LYS+ 33 17.32 +/- 0.75 0.001% * 0.9552% (0.99 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QB LYS+ 33 18.06 +/- 0.60 0.001% * 0.7717% (0.80 10.00 0.02 0.02) = 0.000% HG LEU 98 - QB LYS+ 33 11.60 +/- 0.73 0.010% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QB LYS+ 33 12.77 +/- 0.45 0.006% * 0.0268% (0.28 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QB LYS+ 33 14.70 +/- 0.73 0.002% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 84 - QB LYS+ 33 15.71 +/- 0.46 0.002% * 0.0215% (0.22 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QB LYS+ 33 20.09 +/- 2.01 0.000% * 0.0240% (0.25 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QB LYS+ 33 21.52 +/- 0.53 0.000% * 0.0240% (0.25 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QB LYS+ 33 27.73 +/- 0.41 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 = 5.05, residual support = 158.7: * O T QD LYS+ 33 - QB LYS+ 33 2.29 +/- 0.31 99.998% * 97.3258% (1.00 10.00 5.05 158.74) = 100.000% kept T HD2 LYS+ 74 - QB LYS+ 33 15.01 +/- 0.33 0.002% * 0.5510% (0.57 10.00 0.02 0.02) = 0.000% T HB3 LEU 123 - QB LYS+ 33 21.67 +/- 1.23 0.000% * 0.9733% (1.00 10.00 0.02 0.02) = 0.000% QB ALA 57 - QB LYS+ 33 18.43 +/- 0.27 0.000% * 0.0844% (0.87 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QB LYS+ 33 28.31 +/- 0.37 0.000% * 0.8728% (0.90 10.00 0.02 0.02) = 0.000% T HG3 ARG+ 54 - QB LYS+ 33 27.26 +/- 0.61 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 = 5.62, residual support = 158.7: * T QE LYS+ 33 - QB LYS+ 33 2.83 +/- 0.59 98.598% * 98.6189% (1.00 10.00 5.62 158.74) = 99.999% kept HB2 ASN 35 - QB LYS+ 33 6.60 +/- 0.50 1.106% * 0.0336% (0.34 1.00 0.02 0.65) = 0.000% HB2 ASN 28 - QB LYS+ 33 8.60 +/- 0.67 0.230% * 0.0967% (0.98 1.00 0.02 0.02) = 0.000% T QE LYS+ 65 - QB LYS+ 33 15.62 +/- 1.39 0.007% * 0.8844% (0.90 10.00 0.02 0.02) = 0.000% HB2 ASN 69 - QB LYS+ 33 11.32 +/- 1.24 0.048% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - QB LYS+ 33 17.07 +/- 0.81 0.003% * 0.2196% (0.22 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - QB LYS+ 33 15.80 +/- 0.59 0.005% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - QB LYS+ 33 20.43 +/- 0.67 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 = 0.992, support = 6.14, residual support = 157.1: * O T HA LYS+ 33 - HG3 LYS+ 33 3.13 +/- 0.24 88.523% * 74.2013% (1.00 10.00 6.17 158.74) = 98.888% kept T HA GLN 32 - HG3 LYS+ 33 6.08 +/- 0.89 3.459% * 20.6307% (0.28 10.00 4.14 13.11) = 1.074% kept T HA GLU- 29 - HG3 LYS+ 33 6.99 +/- 1.71 3.342% * 0.7161% (0.97 10.00 0.02 0.02) = 0.036% HB2 SER 37 - HG3 LYS+ 33 6.50 +/- 2.00 4.063% * 0.0165% (0.22 1.00 0.02 0.02) = 0.001% HA VAL 18 - HG3 LYS+ 65 8.22 +/- 0.65 0.327% * 0.0606% (0.82 1.00 0.02 0.02) = 0.000% HA VAL 70 - HG3 LYS+ 33 9.84 +/- 1.47 0.111% * 0.0644% (0.87 1.00 0.02 0.02) = 0.000% HA VAL 18 - HG3 LYS+ 33 11.79 +/- 0.61 0.033% * 0.0702% (0.95 1.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HG3 LYS+ 102 15.99 +/- 1.34 0.006% * 0.3686% (0.50 10.00 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 102 13.69 +/- 1.53 0.017% * 0.1025% (0.14 10.00 0.02 0.02) = 0.000% HA VAL 70 - HG3 LYS+ 65 13.07 +/- 0.78 0.019% * 0.0556% (0.75 1.00 0.02 0.02) = 0.000% T HA GLU- 29 - HG3 LYS+ 102 18.55 +/- 1.43 0.003% * 0.3557% (0.48 10.00 0.02 0.02) = 0.000% HA GLN 116 - HG3 LYS+ 65 13.89 +/- 0.80 0.013% * 0.0556% (0.75 1.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HG3 LYS+ 65 21.44 +/- 0.89 0.001% * 0.6408% (0.86 10.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HG3 LYS+ 106 20.77 +/- 0.68 0.001% * 0.4715% (0.64 10.00 0.02 0.02) = 0.000% HA GLN 116 - HG3 LYS+ 106 14.26 +/- 0.41 0.011% * 0.0409% (0.55 1.00 0.02 0.02) = 0.000% T HA GLU- 29 - HG3 LYS+ 106 21.45 +/- 0.77 0.001% * 0.4550% (0.61 10.00 0.02 0.02) = 0.000% T HA GLU- 29 - HG3 LYS+ 65 23.30 +/- 0.92 0.001% * 0.6184% (0.83 10.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 106 12.82 +/- 0.62 0.022% * 0.0146% (0.20 1.00 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 106 18.86 +/- 0.76 0.002% * 0.1311% (0.18 10.00 0.02 0.02) = 0.000% HA VAL 70 - HG3 LYS+ 102 15.14 +/- 1.00 0.008% * 0.0320% (0.43 1.00 0.02 0.02) = 0.000% HA VAL 70 - HG3 LYS+ 106 15.93 +/- 0.56 0.006% * 0.0409% (0.55 1.00 0.02 0.02) = 0.000% HA VAL 18 - HG3 LYS+ 106 17.31 +/- 0.59 0.003% * 0.0446% (0.60 1.00 0.02 0.02) = 0.000% T HD2 PRO 52 - HG3 LYS+ 106 18.82 +/- 0.43 0.002% * 0.0728% (0.10 10.00 0.02 0.02) = 0.000% HB2 SER 82 - HG3 LYS+ 33 19.40 +/- 1.69 0.002% * 0.0665% (0.90 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG3 LYS+ 106 18.60 +/- 0.95 0.002% * 0.0423% (0.57 1.00 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 65 23.50 +/- 0.79 0.001% * 0.1782% (0.24 10.00 0.02 0.02) = 0.000% HB2 SER 37 - HG3 LYS+ 102 15.14 +/- 1.25 0.009% * 0.0082% (0.11 1.00 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 65 19.76 +/- 1.04 0.002% * 0.0337% (0.45 1.00 0.02 0.02) = 0.000% HA VAL 18 - HG3 LYS+ 102 20.58 +/- 0.83 0.001% * 0.0349% (0.47 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG3 LYS+ 102 21.11 +/- 1.77 0.001% * 0.0331% (0.45 1.00 0.02 0.02) = 0.000% HB2 SER 37 - HG3 LYS+ 65 19.65 +/- 1.07 0.002% * 0.0143% (0.19 1.00 0.02 0.02) = 0.000% HA GLN 116 - HG3 LYS+ 102 22.87 +/- 0.89 0.001% * 0.0320% (0.43 1.00 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 106 22.01 +/- 0.82 0.001% * 0.0248% (0.33 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 65 18.97 +/- 1.02 0.002% * 0.0099% (0.13 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 102 19.61 +/- 1.15 0.002% * 0.0114% (0.15 1.00 0.02 0.02) = 0.000% HA GLN 116 - HG3 LYS+ 33 26.13 +/- 0.94 0.000% * 0.0644% (0.87 1.00 0.02 0.02) = 0.000% HB2 SER 37 - HG3 LYS+ 106 20.23 +/- 0.84 0.001% * 0.0105% (0.14 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG3 LYS+ 65 26.97 +/- 0.97 0.000% * 0.0575% (0.77 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 33 23.81 +/- 0.63 0.001% * 0.0229% (0.31 1.00 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 33 26.39 +/- 0.86 0.000% * 0.0390% (0.53 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 65 26.01 +/- 0.86 0.000% * 0.0198% (0.27 1.00 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 102 30.47 +/- 1.02 0.000% * 0.0194% (0.26 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 33 28.64 +/- 0.41 0.000% * 0.0114% (0.15 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 102 29.13 +/- 0.77 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 = 0.844, support = 6.09, residual support = 149.7: * O T QB LYS+ 33 - HG3 LYS+ 33 2.47 +/- 0.09 47.713% * 60.0127% (1.00 10.00 6.18 158.74) = 60.999% kept O T QB LYS+ 106 - HG3 LYS+ 106 2.44 +/- 0.05 50.748% * 36.0742% (0.60 10.00 5.95 135.58) = 39.000% kept HB3 ASP- 105 - HG3 LYS+ 106 5.27 +/- 0.14 0.503% * 0.0374% (0.62 1.00 0.02 19.29) = 0.000% HB ILE 103 - HG3 LYS+ 106 5.51 +/- 0.46 0.451% * 0.0361% (0.60 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG3 LYS+ 102 6.63 +/- 0.73 0.229% * 0.0282% (0.47 1.00 0.02 22.61) = 0.000% HB3 GLN 30 - HG3 LYS+ 33 6.49 +/- 1.29 0.294% * 0.0150% (0.25 1.00 0.02 0.02) = 0.000% T QB LYS+ 106 - HG3 LYS+ 102 12.01 +/- 0.86 0.004% * 0.2820% (0.47 10.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 65 10.79 +/- 1.70 0.013% * 0.0478% (0.80 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HG3 LYS+ 102 15.06 +/- 1.17 0.001% * 0.2981% (0.50 10.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 LYS+ 33 10.91 +/- 1.38 0.009% * 0.0247% (0.41 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HG3 LYS+ 65 17.32 +/- 0.75 0.000% * 0.5182% (0.86 10.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 LYS+ 102 9.76 +/- 1.48 0.017% * 0.0123% (0.20 1.00 0.02 0.02) = 0.000% T QB LYS+ 106 - HG3 LYS+ 65 17.54 +/- 0.67 0.000% * 0.4902% (0.82 10.00 0.02 0.02) = 0.000% T QB LYS+ 106 - HG3 LYS+ 33 18.49 +/- 0.62 0.000% * 0.5677% (0.95 10.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HG3 LYS+ 106 18.06 +/- 0.60 0.000% * 0.3814% (0.64 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 LYS+ 102 12.31 +/- 0.81 0.003% * 0.0292% (0.49 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG3 LYS+ 65 14.26 +/- 0.69 0.001% * 0.0293% (0.49 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 33 16.51 +/- 1.52 0.001% * 0.0554% (0.92 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 65 12.93 +/- 0.86 0.002% * 0.0129% (0.22 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 65 16.39 +/- 1.33 0.001% * 0.0500% (0.83 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 106 15.73 +/- 0.60 0.001% * 0.0378% (0.63 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG3 LYS+ 106 14.43 +/- 0.79 0.001% * 0.0216% (0.36 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG3 LYS+ 33 17.73 +/- 0.64 0.000% * 0.0568% (0.95 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 LYS+ 65 17.71 +/- 0.70 0.000% * 0.0508% (0.85 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 106 17.72 +/- 0.55 0.000% * 0.0368% (0.61 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 LYS+ 33 20.05 +/- 0.94 0.000% * 0.0588% (0.98 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 33 20.55 +/- 1.10 0.000% * 0.0579% (0.97 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 106 14.43 +/- 0.79 0.001% * 0.0059% (0.10 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 106 20.30 +/- 1.97 0.000% * 0.0352% (0.59 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 LYS+ 106 17.49 +/- 0.74 0.000% * 0.0157% (0.26 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 106 16.38 +/- 0.53 0.001% * 0.0095% (0.16 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 102 21.23 +/- 2.53 0.000% * 0.0275% (0.46 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 LYS+ 65 17.85 +/- 0.94 0.000% * 0.0129% (0.22 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 106 21.33 +/- 0.83 0.000% * 0.0368% (0.61 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 LYS+ 106 17.28 +/- 0.80 0.000% * 0.0095% (0.16 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 LYS+ 102 16.96 +/- 1.27 0.001% * 0.0074% (0.12 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG3 LYS+ 65 22.87 +/- 0.68 0.000% * 0.0490% (0.82 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 106 17.83 +/- 0.31 0.000% * 0.0095% (0.16 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 65 23.62 +/- 0.66 0.000% * 0.0500% (0.83 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 33 24.76 +/- 1.23 0.000% * 0.0595% (0.99 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 102 22.34 +/- 1.13 0.000% * 0.0288% (0.48 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 65 24.61 +/- 1.03 0.000% * 0.0514% (0.86 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 65 19.99 +/- 1.13 0.000% * 0.0129% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 102 23.46 +/- 1.22 0.000% * 0.0295% (0.49 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 LYS+ 65 22.83 +/- 0.94 0.000% * 0.0213% (0.36 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG3 LYS+ 33 25.63 +/- 0.48 0.000% * 0.0340% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 33 23.62 +/- 1.49 0.000% * 0.0150% (0.25 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 33 29.75 +/- 0.74 0.000% * 0.0579% (0.97 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 65 21.63 +/- 1.02 0.000% * 0.0080% (0.13 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 102 21.50 +/- 1.15 0.000% * 0.0074% (0.12 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG3 LYS+ 102 24.83 +/- 0.93 0.000% * 0.0169% (0.28 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 102 31.51 +/- 1.08 0.000% * 0.0288% (0.48 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 33 27.71 +/- 0.68 0.000% * 0.0093% (0.15 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 102 24.95 +/- 1.33 0.000% * 0.0046% (0.08 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 33 30.27 +/- 0.48 0.000% * 0.0150% (0.25 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 102 28.79 +/- 0.78 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 = 158.7: * O T QD LYS+ 33 - HG3 LYS+ 33 2.41 +/- 0.17 99.917% * 94.8130% (1.00 10.00 4.55 158.74) = 100.000% kept QB ALA 57 - HG3 LYS+ 65 8.75 +/- 0.79 0.056% * 0.0710% (0.75 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 LYS+ 106 13.77 +/- 0.69 0.003% * 0.5403% (0.57 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 LYS+ 65 17.49 +/- 2.13 0.001% * 0.8188% (0.86 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 LYS+ 102 16.40 +/- 1.20 0.001% * 0.4710% (0.50 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 LYS+ 65 11.51 +/- 1.02 0.010% * 0.0464% (0.49 1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 LYS+ 106 19.35 +/- 0.95 0.000% * 0.6025% (0.64 10.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 65 14.41 +/- 1.12 0.003% * 0.0819% (0.86 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 LYS+ 65 22.70 +/- 0.88 0.000% * 0.7343% (0.77 10.00 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 106 15.64 +/- 0.42 0.001% * 0.0523% (0.55 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 LYS+ 106 15.14 +/- 0.89 0.002% * 0.0341% (0.36 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 106 17.26 +/- 0.75 0.001% * 0.0602% (0.64 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 LYS+ 33 16.88 +/- 0.53 0.001% * 0.0537% (0.57 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 LYS+ 102 24.73 +/- 1.44 0.000% * 0.4224% (0.45 10.00 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 33 20.61 +/- 0.36 0.000% * 0.0822% (0.87 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 LYS+ 33 31.52 +/- 0.66 0.000% * 0.8503% (0.90 10.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HG3 LYS+ 65 16.97 +/- 1.58 0.001% * 0.0162% (0.17 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 33 23.93 +/- 1.81 0.000% * 0.0948% (1.00 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 102 21.34 +/- 1.16 0.000% * 0.0471% (0.50 1.00 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 102 23.19 +/- 0.58 0.000% * 0.0409% (0.43 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 LYS+ 102 21.92 +/- 0.88 0.000% * 0.0267% (0.28 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HG3 LYS+ 106 21.79 +/- 0.89 0.000% * 0.0119% (0.13 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HG3 LYS+ 33 30.49 +/- 0.69 0.000% * 0.0188% (0.20 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HG3 LYS+ 102 32.05 +/- 1.01 0.000% * 0.0093% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.09 A, kept. Peak 292 (2.92, 1.38, 25.23 ppm): 32 chemical-shift based assignments, quality = 0.919, support = 4.94, residual support = 159.8: * O T QE LYS+ 33 - HG3 LYS+ 33 2.63 +/- 0.60 57.765% * 54.6859% (1.00 10.00 5.31 158.74) = 63.949% kept O T QE LYS+ 65 - HG3 LYS+ 65 2.80 +/- 0.56 42.049% * 42.3520% (0.77 10.00 4.29 161.77) = 36.051% kept HB2 ASN 35 - HG3 LYS+ 33 7.25 +/- 0.53 0.125% * 0.0187% (0.34 1.00 0.02 0.65) = 0.000% HB2 ASN 28 - HG3 LYS+ 33 9.89 +/- 1.68 0.031% * 0.0536% (0.98 1.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 33 17.43 +/- 1.59 0.001% * 0.4904% (0.90 10.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 65 17.60 +/- 2.23 0.001% * 0.4722% (0.86 10.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 102 16.29 +/- 1.24 0.001% * 0.2717% (0.50 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 106 12.03 +/- 0.76 0.005% * 0.0239% (0.44 1.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 106 19.44 +/- 1.11 0.000% * 0.3475% (0.64 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 106 19.34 +/- 0.87 0.000% * 0.3116% (0.57 10.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 102 11.13 +/- 1.41 0.009% * 0.0093% (0.17 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HG3 LYS+ 33 12.35 +/- 2.10 0.006% * 0.0084% (0.15 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HG3 LYS+ 33 19.30 +/- 1.19 0.000% * 0.1217% (0.22 10.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HG3 LYS+ 65 18.62 +/- 0.81 0.000% * 0.1051% (0.19 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 102 23.81 +/- 1.30 0.000% * 0.2436% (0.45 10.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HG3 LYS+ 106 19.58 +/- 0.61 0.000% * 0.0774% (0.14 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 33 17.76 +/- 0.81 0.000% * 0.0376% (0.69 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 102 15.64 +/- 1.42 0.001% * 0.0187% (0.34 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HG3 LYS+ 65 14.05 +/- 0.92 0.002% * 0.0073% (0.13 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 102 17.80 +/- 1.52 0.000% * 0.0266% (0.49 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 106 20.12 +/- 0.86 0.000% * 0.0341% (0.62 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 106 17.53 +/- 0.89 0.001% * 0.0119% (0.22 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 65 21.57 +/- 0.89 0.000% * 0.0305% (0.56 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 33 23.08 +/- 1.08 0.000% * 0.0354% (0.65 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 65 24.56 +/- 0.82 0.000% * 0.0463% (0.85 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HG3 LYS+ 102 25.45 +/- 1.06 0.000% * 0.0605% (0.11 10.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 106 21.96 +/- 0.77 0.000% * 0.0225% (0.41 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 65 23.81 +/- 0.79 0.000% * 0.0324% (0.59 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HG3 LYS+ 102 18.63 +/- 1.55 0.000% * 0.0042% (0.08 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 65 23.57 +/- 1.25 0.000% * 0.0161% (0.29 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HG3 LYS+ 106 20.18 +/- 0.65 0.000% * 0.0054% (0.10 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 102 28.50 +/- 1.12 0.000% * 0.0176% (0.32 1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 293 (4.01, 1.63, 29.57 ppm): 22 chemical-shift based assignments, quality = 1.0, support = 4.94, residual support = 158.7: * T HA LYS+ 33 - QD LYS+ 33 3.09 +/- 0.79 92.917% * 96.0049% (1.00 10.00 4.94 158.74) = 99.981% kept T HA GLU- 29 - QD LYS+ 33 6.34 +/- 1.32 1.313% * 0.9265% (0.97 10.00 0.02 0.02) = 0.014% T HA GLN 32 - QD LYS+ 33 6.39 +/- 1.37 1.182% * 0.2669% (0.28 10.00 0.02 13.11) = 0.004% HB2 SER 37 - QD LYS+ 33 6.68 +/- 0.94 3.784% * 0.0214% (0.22 1.00 0.02 0.02) = 0.001% HA VAL 70 - QD LYS+ 33 9.73 +/- 1.56 0.437% * 0.0833% (0.87 1.00 0.02 0.02) = 0.000% HA VAL 18 - QD LYS+ 33 10.75 +/- 1.78 0.268% * 0.0908% (0.95 1.00 0.02 0.02) = 0.000% HA GLN 116 - HD3 LYS+ 111 11.50 +/- 0.36 0.064% * 0.0746% (0.78 1.00 0.02 0.02) = 0.000% HB2 SER 82 - QD LYS+ 33 18.03 +/- 1.06 0.004% * 0.0861% (0.90 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HD3 LYS+ 111 14.32 +/- 0.68 0.019% * 0.0133% (0.14 1.00 0.02 0.02) = 0.000% HA ALA 88 - HD3 LYS+ 111 18.35 +/- 0.66 0.004% * 0.0266% (0.28 1.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HD3 LYS+ 111 32.86 +/- 0.49 0.000% * 0.8603% (0.90 10.00 0.02 0.02) = 0.000% T HA GLU- 29 - HD3 LYS+ 111 32.98 +/- 0.47 0.000% * 0.8303% (0.86 10.00 0.02 0.02) = 0.000% HA GLN 116 - QD LYS+ 33 24.36 +/- 1.46 0.001% * 0.0833% (0.87 1.00 0.02 0.02) = 0.000% HA SER 48 - HD3 LYS+ 111 21.47 +/- 0.72 0.002% * 0.0453% (0.47 1.00 0.02 0.02) = 0.000% HA VAL 18 - HD3 LYS+ 111 24.25 +/- 0.48 0.001% * 0.0814% (0.85 1.00 0.02 0.02) = 0.000% HA SER 48 - QD LYS+ 33 23.95 +/- 0.76 0.001% * 0.0505% (0.53 1.00 0.02 0.02) = 0.000% HA VAL 70 - HD3 LYS+ 111 25.66 +/- 0.50 0.001% * 0.0746% (0.78 1.00 0.02 0.02) = 0.000% T HA GLN 32 - HD3 LYS+ 111 31.58 +/- 0.60 0.000% * 0.2392% (0.25 10.00 0.02 0.02) = 0.000% HA ALA 88 - QD LYS+ 33 22.39 +/- 0.45 0.001% * 0.0296% (0.31 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HD3 LYS+ 111 26.98 +/- 0.56 0.000% * 0.0772% (0.80 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QD LYS+ 33 26.26 +/- 1.16 0.001% * 0.0148% (0.15 1.00 0.02 0.02) = 0.000% HB2 SER 37 - HD3 LYS+ 111 31.87 +/- 0.64 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 = 5.05, residual support = 158.7: * O T QB LYS+ 33 - QD LYS+ 33 2.29 +/- 0.31 99.653% * 94.1852% (1.00 10.00 5.05 158.74) = 100.000% kept HB3 GLN 30 - QD LYS+ 33 6.57 +/- 0.42 0.278% * 0.0235% (0.25 1.00 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HD3 LYS+ 111 15.72 +/- 1.75 0.002% * 0.8145% (0.86 10.00 0.02 0.02) = 0.000% T HG3 PRO 68 - QD LYS+ 33 15.26 +/- 1.74 0.001% * 0.8694% (0.92 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - HD3 LYS+ 111 10.83 +/- 0.51 0.012% * 0.0798% (0.85 1.00 0.02 0.02) = 0.000% HB ILE 56 - HD3 LYS+ 111 10.51 +/- 0.67 0.014% * 0.0478% (0.51 1.00 0.02 2.29) = 0.000% HB3 LYS+ 38 - QD LYS+ 33 11.06 +/- 0.36 0.010% * 0.0387% (0.41 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HD3 LYS+ 111 10.77 +/- 0.76 0.012% * 0.0210% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HD3 LYS+ 111 14.06 +/- 0.58 0.003% * 0.0827% (0.88 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HD3 LYS+ 111 11.24 +/- 0.82 0.010% * 0.0130% (0.14 1.00 0.02 0.02) = 0.000% T HG LEU 123 - HD3 LYS+ 111 18.17 +/- 0.88 0.001% * 0.2105% (0.22 10.00 0.02 0.02) = 0.000% HB ILE 103 - QD LYS+ 33 17.41 +/- 0.72 0.001% * 0.0891% (0.95 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QD LYS+ 33 17.76 +/- 0.86 0.001% * 0.0891% (0.95 1.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HD3 LYS+ 111 26.75 +/- 1.76 0.000% * 0.7791% (0.83 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - HD3 LYS+ 111 18.73 +/- 1.33 0.000% * 0.0837% (0.89 1.00 0.02 0.02) = 0.000% T HG2 ARG+ 54 - QD LYS+ 33 27.12 +/- 1.54 0.000% * 0.9090% (0.97 10.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD LYS+ 33 18.89 +/- 0.48 0.000% * 0.0909% (0.97 1.00 0.02 0.02) = 0.000% T HG LEU 123 - QD LYS+ 33 22.05 +/- 1.65 0.000% * 0.2349% (0.25 10.00 0.02 0.02) = 0.000% HB ILE 103 - HD3 LYS+ 111 19.04 +/- 0.79 0.000% * 0.0798% (0.85 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QD LYS+ 33 19.33 +/- 1.11 0.000% * 0.0923% (0.98 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HD3 LYS+ 111 28.31 +/- 0.37 0.000% * 0.8440% (0.90 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD LYS+ 33 23.00 +/- 1.25 0.000% * 0.0934% (0.99 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HD3 LYS+ 111 22.42 +/- 0.53 0.000% * 0.0815% (0.86 1.00 0.02 0.02) = 0.000% HB ILE 56 - QD LYS+ 33 23.74 +/- 1.25 0.000% * 0.0533% (0.57 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 33 25.73 +/- 0.99 0.000% * 0.0145% (0.15 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HD3 LYS+ 111 30.12 +/- 0.74 0.000% * 0.0347% (0.37 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QD LYS+ 33 27.87 +/- 1.26 0.000% * 0.0235% (0.25 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HD3 LYS+ 111 27.88 +/- 0.47 0.000% * 0.0210% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 296 (1.38, 1.63, 29.57 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 4.55, residual support = 158.7: * O T HG3 LYS+ 33 - QD LYS+ 33 2.41 +/- 0.17 99.565% * 93.1714% (1.00 10.00 4.55 158.74) = 100.000% kept HB2 LYS+ 112 - HD3 LYS+ 111 7.47 +/- 0.76 0.186% * 0.0749% (0.80 1.00 0.02 26.66) = 0.000% QB ALA 12 - QD LYS+ 33 9.96 +/- 2.82 0.138% * 0.0746% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QD LYS+ 33 9.17 +/- 1.10 0.050% * 0.0899% (0.97 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HD3 LYS+ 111 13.77 +/- 0.69 0.003% * 0.6686% (0.72 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QD LYS+ 33 17.49 +/- 2.13 0.001% * 0.9235% (0.99 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QD LYS+ 33 16.40 +/- 1.20 0.001% * 0.8814% (0.95 10.00 0.02 0.02) = 0.000% HB VAL 42 - QD LYS+ 33 12.39 +/- 1.39 0.008% * 0.0923% (0.99 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 121 - HD3 LYS+ 111 14.21 +/- 1.79 0.003% * 0.2082% (0.22 10.00 0.02 0.02) = 0.000% QB LEU 98 - QD LYS+ 33 10.97 +/- 0.63 0.013% * 0.0490% (0.53 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QD LYS+ 33 19.35 +/- 0.95 0.000% * 0.7461% (0.80 10.00 0.02 0.02) = 0.000% HB3 PRO 93 - HD3 LYS+ 111 10.76 +/- 0.54 0.015% * 0.0208% (0.22 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD LYS+ 33 13.18 +/- 1.26 0.005% * 0.0259% (0.28 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HD3 LYS+ 111 22.70 +/- 0.88 0.000% * 0.8275% (0.89 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HD3 LYS+ 111 24.73 +/- 1.44 0.000% * 0.7898% (0.85 10.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 33 12.98 +/- 0.81 0.005% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% HB VAL 42 - HD3 LYS+ 111 19.59 +/- 0.42 0.000% * 0.0828% (0.89 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QD LYS+ 33 15.46 +/- 0.65 0.002% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 33 16.50 +/- 0.42 0.001% * 0.0207% (0.22 1.00 0.02 0.02) = 0.000% QB LEU 98 - HD3 LYS+ 111 19.27 +/- 0.59 0.000% * 0.0439% (0.47 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HD3 LYS+ 111 31.52 +/- 0.66 0.000% * 0.8349% (0.90 10.00 0.02 0.02) = 0.000% QB ALA 84 - HD3 LYS+ 111 17.07 +/- 0.43 0.001% * 0.0186% (0.20 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD LYS+ 33 21.12 +/- 2.91 0.000% * 0.0232% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HD3 LYS+ 111 24.61 +/- 0.54 0.000% * 0.0806% (0.86 1.00 0.02 0.02) = 0.000% HG LEU 98 - HD3 LYS+ 111 20.20 +/- 1.32 0.000% * 0.0129% (0.14 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 33 22.40 +/- 1.37 0.000% * 0.0232% (0.25 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD LYS+ 33 28.54 +/- 1.51 0.000% * 0.0836% (0.90 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HD3 LYS+ 111 23.09 +/- 0.34 0.000% * 0.0232% (0.25 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HD3 LYS+ 111 24.91 +/- 1.11 0.000% * 0.0129% (0.14 1.00 0.02 0.02) = 0.000% QB ALA 12 - HD3 LYS+ 111 32.97 +/- 1.07 0.000% * 0.0669% (0.72 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.09 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 = 4.29, residual support = 158.7: * O T QE LYS+ 33 - QD LYS+ 33 2.11 +/- 0.03 99.910% * 96.5704% (1.00 10.00 4.29 158.74) = 100.000% kept HB2 ASN 35 - QD LYS+ 33 7.78 +/- 1.09 0.060% * 0.0329% (0.34 1.00 0.02 0.65) = 0.000% HB2 ASN 28 - QD LYS+ 33 9.30 +/- 1.25 0.020% * 0.0947% (0.98 1.00 0.02 0.02) = 0.000% T QE LYS+ 65 - QD LYS+ 33 15.66 +/- 2.16 0.001% * 0.8661% (0.90 10.00 0.02 0.02) = 0.000% HB2 ASN 69 - QD LYS+ 33 11.58 +/- 2.08 0.007% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - QD LYS+ 33 17.54 +/- 0.90 0.000% * 0.2150% (0.22 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HD3 LYS+ 111 21.70 +/- 0.92 0.000% * 0.7761% (0.80 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - QD LYS+ 33 17.00 +/- 0.46 0.000% * 0.0663% (0.69 1.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HD3 LYS+ 111 29.51 +/- 1.36 0.000% * 0.8654% (0.90 10.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HD3 LYS+ 111 24.11 +/- 0.55 0.000% * 0.1927% (0.20 10.00 0.02 0.02) = 0.000% HB2 ASP- 78 - QD LYS+ 33 20.89 +/- 0.64 0.000% * 0.0625% (0.65 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HD3 LYS+ 111 21.67 +/- 0.59 0.000% * 0.0594% (0.62 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HD3 LYS+ 111 24.94 +/- 0.71 0.000% * 0.0560% (0.58 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HD3 LYS+ 111 31.61 +/- 0.62 0.000% * 0.0848% (0.88 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HD3 LYS+ 111 30.65 +/- 0.95 0.000% * 0.0295% (0.31 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HD3 LYS+ 111 29.00 +/- 0.68 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 = 0.999, support = 5.6, residual support = 158.7: * T HA LYS+ 33 - QE LYS+ 33 3.46 +/- 0.74 71.951% * 96.5928% (1.00 10.00 5.60 158.74) = 99.945% kept T HA GLU- 29 - QE LYS+ 33 6.97 +/- 1.94 2.821% * 0.9322% (0.97 10.00 0.02 0.02) = 0.038% T HA GLN 32 - QE LYS+ 33 6.62 +/- 1.63 2.362% * 0.2686% (0.28 10.00 0.02 13.11) = 0.009% HB2 SER 37 - QE LYS+ 33 6.17 +/- 1.76 19.662% * 0.0215% (0.22 1.00 0.02 0.02) = 0.006% HA VAL 18 - QE LYS+ 65 7.76 +/- 1.54 1.491% * 0.0470% (0.49 1.00 0.02 0.02) = 0.001% HA VAL 70 - QE LYS+ 33 9.48 +/- 2.00 0.697% * 0.0838% (0.87 1.00 0.02 0.02) = 0.001% HA VAL 18 - QE LYS+ 33 11.09 +/- 1.72 0.215% * 0.0914% (0.95 1.00 0.02 0.02) = 0.000% HA SER 48 - HB2 ASP- 76 8.21 +/- 0.67 0.528% * 0.0076% (0.08 1.00 0.02 0.02) = 0.000% HA VAL 70 - QE LYS+ 65 12.27 +/- 1.38 0.064% * 0.0431% (0.45 1.00 0.02 0.02) = 0.000% T HA LYS+ 33 - QE LYS+ 65 19.36 +/- 1.52 0.003% * 0.4966% (0.51 10.00 0.02 0.02) = 0.000% HA GLN 116 - QE LYS+ 65 13.78 +/- 1.20 0.028% * 0.0431% (0.45 1.00 0.02 0.02) = 0.000% T HA GLU- 29 - HB2 ASP- 76 16.92 +/- 0.64 0.007% * 0.1390% (0.14 10.00 0.02 0.02) = 0.000% T HA GLU- 29 - QE LYS+ 65 21.02 +/- 1.55 0.002% * 0.4792% (0.50 10.00 0.02 0.02) = 0.000% HB2 SER 82 - HB2 ASP- 76 11.83 +/- 0.48 0.064% * 0.0129% (0.13 1.00 0.02 0.02) = 0.000% HB2 SER 82 - QE LYS+ 33 18.62 +/- 1.91 0.005% * 0.0866% (0.90 1.00 0.02 0.02) = 0.000% HA VAL 18 - HB2 ASP- 76 13.99 +/- 0.52 0.023% * 0.0136% (0.14 1.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HB2 ASP- 76 21.06 +/- 0.74 0.002% * 0.1441% (0.15 10.00 0.02 0.02) = 0.000% T HA GLN 32 - QE LYS+ 65 21.42 +/- 1.44 0.002% * 0.1381% (0.14 10.00 0.02 0.02) = 0.000% HA SER 48 - QE LYS+ 65 18.19 +/- 1.27 0.005% * 0.0261% (0.27 1.00 0.02 0.02) = 0.000% T HA GLN 32 - HB2 ASP- 76 19.98 +/- 0.62 0.003% * 0.0401% (0.04 10.00 0.02 0.02) = 0.000% HA GLN 116 - QE LYS+ 33 24.37 +/- 1.69 0.001% * 0.0838% (0.87 1.00 0.02 0.02) = 0.000% HA ALA 88 - HB2 ASP- 76 14.47 +/- 0.43 0.018% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% HB2 SER 37 - QE LYS+ 65 17.81 +/- 1.56 0.006% * 0.0111% (0.11 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 ASP- 76 13.73 +/- 0.81 0.026% * 0.0022% (0.02 1.00 0.02 0.02) = 0.000% HA SER 48 - QE LYS+ 33 24.54 +/- 1.14 0.001% * 0.0508% (0.53 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QE LYS+ 65 17.89 +/- 1.28 0.006% * 0.0077% (0.08 1.00 0.02 0.02) = 0.000% HA ALA 88 - QE LYS+ 33 22.80 +/- 1.11 0.001% * 0.0298% (0.31 1.00 0.02 0.02) = 0.000% HB2 SER 82 - QE LYS+ 65 24.77 +/- 1.37 0.001% * 0.0445% (0.46 1.00 0.02 0.02) = 0.000% HA VAL 70 - HB2 ASP- 76 21.09 +/- 0.46 0.002% * 0.0125% (0.13 1.00 0.02 0.02) = 0.000% HA ALA 88 - QE LYS+ 65 24.32 +/- 1.14 0.001% * 0.0153% (0.16 1.00 0.02 0.02) = 0.000% HA GLN 116 - HB2 ASP- 76 23.80 +/- 0.75 0.001% * 0.0125% (0.13 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QE LYS+ 33 26.71 +/- 1.27 0.001% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HB2 SER 37 - HB2 ASP- 76 24.27 +/- 0.85 0.001% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.07 A, kept. Peak 300 (1.86, 2.92, 42.01 ppm): 42 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 158.7: * T QB LYS+ 33 - QE LYS+ 33 2.83 +/- 0.59 98.651% * 97.9499% (1.00 10.00 5.62 158.74) = 100.000% kept HB3 GLN 30 - QE LYS+ 33 7.22 +/- 1.13 0.591% * 0.0244% (0.25 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QE LYS+ 65 9.92 +/- 2.10 0.217% * 0.0465% (0.47 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - QE LYS+ 65 15.62 +/- 1.39 0.007% * 0.5035% (0.51 10.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 ASP- 76 8.32 +/- 0.34 0.248% * 0.0141% (0.14 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QE LYS+ 33 10.67 +/- 1.05 0.087% * 0.0403% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QE LYS+ 33 14.96 +/- 2.26 0.015% * 0.0904% (0.92 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 ASP- 76 11.04 +/- 1.46 0.060% * 0.0145% (0.15 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HB2 ASP- 76 17.07 +/- 0.81 0.003% * 0.1461% (0.15 10.00 0.02 0.02) = 0.000% HB ILE 56 - QE LYS+ 65 14.03 +/- 1.12 0.012% * 0.0285% (0.29 1.00 0.02 0.02) = 0.000% HG LEU 123 - QE LYS+ 65 12.68 +/- 1.14 0.026% * 0.0126% (0.13 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QE LYS+ 65 15.46 +/- 1.34 0.006% * 0.0486% (0.50 1.00 0.02 0.02) = 0.000% HB ILE 103 - QE LYS+ 33 17.47 +/- 0.71 0.003% * 0.0927% (0.95 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QE LYS+ 33 17.91 +/- 1.01 0.003% * 0.0927% (0.95 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QE LYS+ 65 16.90 +/- 0.97 0.004% * 0.0476% (0.49 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QE LYS+ 65 17.22 +/- 1.03 0.004% * 0.0494% (0.50 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QE LYS+ 33 19.30 +/- 1.34 0.002% * 0.0960% (0.98 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QE LYS+ 33 19.44 +/- 1.34 0.001% * 0.0945% (0.97 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QE LYS+ 65 16.32 +/- 1.47 0.006% * 0.0126% (0.13 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HB2 ASP- 76 16.10 +/- 0.50 0.005% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 ASP- 76 16.53 +/- 1.19 0.004% * 0.0141% (0.14 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 ASP- 76 13.18 +/- 0.71 0.015% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QE LYS+ 33 23.51 +/- 1.38 0.000% * 0.0971% (0.99 1.00 0.02 0.02) = 0.000% HB ILE 56 - HB2 ASP- 76 15.98 +/- 0.80 0.005% * 0.0083% (0.08 1.00 0.02 0.02) = 0.000% HB ILE 103 - QE LYS+ 65 21.64 +/- 1.10 0.001% * 0.0476% (0.49 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QE LYS+ 65 21.71 +/- 1.14 0.001% * 0.0486% (0.50 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QE LYS+ 65 22.95 +/- 1.38 0.001% * 0.0499% (0.51 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 65 18.96 +/- 1.24 0.002% * 0.0126% (0.13 1.00 0.02 0.02) = 0.000% HB ILE 56 - QE LYS+ 33 24.02 +/- 1.34 0.000% * 0.0555% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 123 - QE LYS+ 33 21.88 +/- 1.98 0.001% * 0.0244% (0.25 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QE LYS+ 65 21.00 +/- 1.40 0.001% * 0.0207% (0.21 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HB2 ASP- 76 14.78 +/- 0.84 0.009% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QE LYS+ 33 27.49 +/- 1.63 0.000% * 0.0945% (0.97 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 ASP- 76 17.06 +/- 0.87 0.004% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HB ILE 103 - HB2 ASP- 76 21.09 +/- 0.70 0.001% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 ASP- 76 22.00 +/- 0.34 0.001% * 0.0143% (0.15 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QE LYS+ 65 20.50 +/- 0.96 0.001% * 0.0078% (0.08 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 ASP- 76 25.19 +/- 0.84 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 33 28.24 +/- 1.35 0.000% * 0.0244% (0.25 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QE LYS+ 33 26.12 +/- 1.22 0.000% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB2 ASP- 76 26.49 +/- 0.61 0.000% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HG LEU 123 - HB2 ASP- 76 26.55 +/- 0.79 0.000% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 4.66 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 = 0.867, support = 5.03, residual support = 159.6: * O T HG3 LYS+ 33 - QE LYS+ 33 2.63 +/- 0.60 57.365% * 63.8684% (1.00 10.00 5.31 158.74) = 72.941% kept O T HG3 LYS+ 65 - QE LYS+ 65 2.80 +/- 0.56 41.766% * 32.5421% (0.51 10.00 4.29 161.77) = 27.058% kept QB ALA 12 - QE LYS+ 33 10.04 +/- 3.01 0.144% * 0.0511% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QE LYS+ 33 9.74 +/- 1.28 0.044% * 0.0616% (0.97 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HB2 ASP- 76 6.59 +/- 0.95 0.372% * 0.0015% (0.02 1.00 0.02 1.67) = 0.000% T HG3 LYS+ 102 - QE LYS+ 33 16.29 +/- 1.24 0.001% * 0.6042% (0.95 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QE LYS+ 33 17.60 +/- 2.23 0.001% * 0.6330% (0.99 10.00 0.02 0.02) = 0.000% HB VAL 42 - QE LYS+ 65 11.15 +/- 1.27 0.011% * 0.0325% (0.51 1.00 0.02 0.02) = 0.000% QB ALA 84 - HB2 ASP- 76 7.14 +/- 0.44 0.132% * 0.0021% (0.03 1.00 0.02 0.02) = 0.000% HB VAL 42 - QE LYS+ 33 12.51 +/- 1.52 0.004% * 0.0633% (0.99 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HB2 ASP- 76 7.61 +/- 0.68 0.105% * 0.0026% (0.04 1.00 0.02 0.02) = 0.000% QB LEU 98 - QE LYS+ 33 11.03 +/- 0.75 0.008% * 0.0336% (0.53 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QE LYS+ 65 17.43 +/- 1.59 0.001% * 0.3283% (0.51 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QE LYS+ 33 19.44 +/- 1.11 0.000% * 0.5114% (0.80 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - HB2 ASP- 76 10.46 +/- 0.48 0.013% * 0.0092% (0.14 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QE LYS+ 65 13.18 +/- 1.42 0.003% * 0.0317% (0.50 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QE LYS+ 65 11.04 +/- 1.36 0.009% * 0.0091% (0.14 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QE LYS+ 65 19.34 +/- 0.87 0.000% * 0.2629% (0.41 10.00 0.02 0.02) = 0.000% QB ALA 12 - QE LYS+ 65 13.86 +/- 1.26 0.003% * 0.0263% (0.41 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QE LYS+ 33 13.76 +/- 1.44 0.003% * 0.0178% (0.28 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HB2 ASP- 76 18.62 +/- 0.81 0.000% * 0.0944% (0.15 10.00 0.02 0.02) = 0.000% HG LEU 98 - QE LYS+ 33 13.10 +/- 1.13 0.003% * 0.0099% (0.15 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HB2 ASP- 76 19.30 +/- 1.19 0.000% * 0.0953% (0.15 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QE LYS+ 65 23.81 +/- 1.30 0.000% * 0.3106% (0.49 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HB2 ASP- 76 19.58 +/- 0.61 0.000% * 0.0763% (0.12 10.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE LYS+ 65 17.22 +/- 1.20 0.001% * 0.0294% (0.46 1.00 0.02 0.02) = 0.000% QB LEU 98 - QE LYS+ 65 16.13 +/- 0.97 0.001% * 0.0173% (0.27 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QE LYS+ 33 16.11 +/- 1.40 0.001% * 0.0099% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 33 16.95 +/- 0.91 0.001% * 0.0142% (0.22 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QE LYS+ 65 15.33 +/- 1.03 0.001% * 0.0082% (0.13 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QE LYS+ 65 16.79 +/- 1.68 0.001% * 0.0082% (0.13 1.00 0.02 0.02) = 0.000% HB VAL 42 - HB2 ASP- 76 16.09 +/- 0.62 0.001% * 0.0094% (0.15 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HB2 ASP- 76 13.72 +/- 0.81 0.002% * 0.0024% (0.04 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HB2 ASP- 76 25.45 +/- 1.06 0.000% * 0.0901% (0.14 10.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QE LYS+ 33 21.07 +/- 3.01 0.000% * 0.0159% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 98 - QE LYS+ 65 17.25 +/- 1.46 0.001% * 0.0051% (0.08 1.00 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 65 17.84 +/- 1.12 0.000% * 0.0073% (0.11 1.00 0.02 0.02) = 0.000% QB LEU 98 - HB2 ASP- 76 16.66 +/- 0.43 0.001% * 0.0050% (0.08 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QE LYS+ 33 22.74 +/- 1.41 0.000% * 0.0159% (0.25 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE LYS+ 33 28.70 +/- 1.66 0.000% * 0.0573% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QE LYS+ 65 19.90 +/- 1.34 0.000% * 0.0051% (0.08 1.00 0.02 0.02) = 0.000% QB ALA 12 - HB2 ASP- 76 21.38 +/- 1.39 0.000% * 0.0076% (0.12 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB2 ASP- 76 17.31 +/- 1.24 0.001% * 0.0015% (0.02 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HB2 ASP- 76 23.51 +/- 0.83 0.000% * 0.0085% (0.13 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HB2 ASP- 76 24.61 +/- 1.59 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 = 4.29, residual support = 158.7: * O T QD LYS+ 33 - QE LYS+ 33 2.11 +/- 0.03 99.913% * 97.4730% (1.00 10.00 4.29 158.74) = 100.000% kept QB ALA 57 - QE LYS+ 65 8.59 +/- 0.98 0.031% * 0.0435% (0.45 1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - QE LYS+ 65 15.66 +/- 2.16 0.001% * 0.5011% (0.51 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HB2 ASP- 76 7.88 +/- 0.53 0.042% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QE LYS+ 65 11.12 +/- 1.26 0.006% * 0.0284% (0.29 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - QE LYS+ 65 13.92 +/- 1.57 0.002% * 0.0501% (0.51 1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HB2 ASP- 76 17.54 +/- 0.90 0.000% * 0.1454% (0.15 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QE LYS+ 65 21.70 +/- 0.92 0.000% * 0.4494% (0.46 10.00 0.02 0.02) = 0.000% QB ALA 57 - HB2 ASP- 76 12.10 +/- 0.55 0.003% * 0.0126% (0.13 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QE LYS+ 33 16.11 +/- 1.24 0.001% * 0.0552% (0.57 1.00 0.02 0.02) = 0.000% QB ALA 57 - QE LYS+ 33 19.10 +/- 1.24 0.000% * 0.0846% (0.87 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QE LYS+ 33 29.51 +/- 1.36 0.000% * 0.8742% (0.90 10.00 0.02 0.02) = 0.000% HB3 LEU 123 - QE LYS+ 33 22.11 +/- 2.25 0.000% * 0.0975% (1.00 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - QE LYS+ 65 15.95 +/- 1.95 0.001% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HB2 ASP- 76 24.11 +/- 0.55 0.000% * 0.1304% (0.13 10.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HB2 ASP- 76 17.19 +/- 0.97 0.000% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - QE LYS+ 33 28.15 +/- 1.57 0.000% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HB2 ASP- 76 28.23 +/- 1.21 0.000% * 0.0145% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 304 (2.92, 2.92, 42.01 ppm): 3 diagonal assignments: * QE LYS+ 33 - QE LYS+ 33 (1.00) kept QE LYS+ 65 - QE LYS+ 65 (0.46) kept HB2 ASP- 76 - HB2 ASP- 76 (0.03) kept Peak 305 (4.13, 4.13, 54.46 ppm): 2 diagonal assignments: * HA ALA 34 - HA ALA 34 (0.80) kept HA ALA 124 - HA ALA 124 (0.12) kept Peak 306 (1.28, 4.13, 54.46 ppm): 14 chemical-shift based assignments, quality = 0.804, support = 1.93, residual support = 26.0: * O T QB ALA 34 - HA ALA 34 2.12 +/- 0.01 97.416% * 99.3382% (0.80 10.00 1.93 25.96) = 99.999% kept QG2 THR 39 - HA ALA 34 4.35 +/- 0.55 2.513% * 0.0319% (0.25 1.00 0.02 7.79) = 0.001% HG3 LYS+ 38 - HA ALA 34 7.23 +/- 0.32 0.066% * 0.0603% (0.47 1.00 0.02 0.02) = 0.000% T QB ALA 34 - HA ALA 124 16.35 +/- 1.06 0.001% * 0.2360% (0.18 10.00 0.02 0.02) = 0.000% QG2 THR 23 - HA ALA 34 15.84 +/- 0.49 0.001% * 0.1136% (0.89 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HA ALA 124 12.43 +/- 1.16 0.003% * 0.0073% (0.06 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HA ALA 34 18.36 +/- 0.83 0.000% * 0.0832% (0.65 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HA ALA 34 18.24 +/- 0.31 0.000% * 0.0255% (0.20 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HA ALA 124 17.96 +/- 0.59 0.000% * 0.0191% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 91 - HA ALA 34 22.47 +/- 0.51 0.000% * 0.0319% (0.25 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA ALA 124 20.45 +/- 1.36 0.000% * 0.0138% (0.11 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HA ALA 124 28.53 +/- 1.12 0.000% * 0.0261% (0.20 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HA ALA 124 24.11 +/- 0.51 0.000% * 0.0059% (0.05 1.00 0.02 0.02) = 0.000% QB ALA 91 - HA ALA 124 26.04 +/- 0.77 0.000% * 0.0073% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.67 A violated in 0 structures by 0.00 A, kept. Peak 307 (4.13, 1.28, 18.57 ppm): 10 chemical-shift based assignments, quality = 0.804, support = 1.93, residual support = 26.0: * O T HA ALA 34 - QB ALA 34 2.12 +/- 0.01 99.388% * 98.7827% (0.80 10.00 1.93 25.96) = 100.000% kept HA1 GLY 101 - QB ALA 34 5.80 +/- 1.28 0.411% * 0.0828% (0.65 1.00 0.02 0.02) = 0.000% HA ASN 28 - QB ALA 34 6.91 +/- 0.21 0.086% * 0.1130% (0.89 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QB ALA 34 6.69 +/- 0.02 0.102% * 0.0176% (0.14 1.00 0.02 0.02) = 0.000% T HA ALA 124 - QB ALA 34 16.35 +/- 1.06 0.001% * 0.6912% (0.54 10.00 0.02 0.02) = 0.000% HA THR 26 - QB ALA 34 9.62 +/- 0.18 0.012% * 0.0284% (0.22 1.00 0.02 0.02) = 0.000% HA LEU 115 - QB ALA 34 16.34 +/- 0.39 0.000% * 0.1117% (0.88 1.00 0.02 0.02) = 0.000% HA GLU- 114 - QB ALA 34 18.87 +/- 0.32 0.000% * 0.0645% (0.51 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QB ALA 34 16.32 +/- 0.40 0.000% * 0.0254% (0.20 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - QB ALA 34 21.19 +/- 0.53 0.000% * 0.0828% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.79 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 = 54.1: * O T HB2 ASN 35 - HA ASN 35 2.74 +/- 0.04 99.407% * 98.4270% (1.00 10.00 4.02 54.06) = 100.000% kept T HB2 ASN 35 - HA LEU 40 9.57 +/- 0.58 0.059% * 0.3690% (0.37 10.00 0.02 0.02) = 0.000% T HB2 ASN 28 - HA ASN 35 11.56 +/- 0.33 0.018% * 0.4413% (0.45 10.00 0.02 0.02) = 0.000% QE LYS+ 33 - HA ASN 35 8.02 +/- 0.59 0.180% * 0.0336% (0.34 1.00 0.02 0.65) = 0.000% QE LYS+ 65 - HA GLU- 15 9.36 +/- 1.62 0.120% * 0.0111% (0.11 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HA GLU- 15 9.49 +/- 2.15 0.147% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HA LEU 40 10.74 +/- 1.27 0.036% * 0.0126% (0.13 1.00 0.02 0.02) = 0.000% T HB2 ASN 28 - HA LEU 40 16.03 +/- 0.42 0.003% * 0.1654% (0.17 10.00 0.02 0.02) = 0.000% T HB2 ASN 35 - HA GLU- 15 17.09 +/- 1.08 0.002% * 0.1825% (0.19 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA ASN 35 16.21 +/- 0.45 0.002% * 0.0822% (0.84 1.00 0.02 0.02) = 0.000% T HB2 ASN 28 - HA GLU- 15 18.33 +/- 0.56 0.001% * 0.0818% (0.08 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA LEU 40 16.49 +/- 0.55 0.002% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HA LEU 40 15.99 +/- 1.25 0.003% * 0.0224% (0.23 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HA LEU 40 13.27 +/- 0.92 0.009% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HA ASN 35 20.49 +/- 1.41 0.001% * 0.0597% (0.61 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HA LEU 40 14.91 +/- 0.55 0.004% * 0.0092% (0.09 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HA ASN 35 16.63 +/- 1.00 0.002% * 0.0133% (0.14 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HA ASN 35 19.94 +/- 0.48 0.001% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HA GLU- 15 15.13 +/- 0.37 0.004% * 0.0046% (0.05 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA GLU- 15 22.96 +/- 0.60 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HA GLU- 15 22.06 +/- 0.77 0.000% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 312 (2.95, 2.95, 38.12 ppm): 2 diagonal assignments: * HB2 ASN 35 - HB2 ASN 35 (1.00) kept HB2 ASN 28 - HB2 ASN 28 (0.14) kept Peak 313 (4.10, 4.10, 58.69 ppm): 1 diagonal assignment: * HA GLU- 36 - HA GLU- 36 (1.00) kept Peak 314 (2.15, 4.10, 58.69 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.87, residual support = 82.9: * O T QB GLU- 36 - HA GLU- 36 2.35 +/- 0.19 99.980% * 98.9106% (1.00 10.00 4.87 82.91) = 100.000% kept T HB3 GLU- 29 - HA GLU- 36 12.51 +/- 0.59 0.005% * 0.8580% (0.87 10.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HA GLU- 36 10.76 +/- 0.58 0.012% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HA GLU- 36 13.55 +/- 0.64 0.003% * 0.0481% (0.49 1.00 0.02 0.02) = 0.000% HB3 GLU- 79 - HA GLU- 36 24.14 +/- 0.62 0.000% * 0.0980% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HA GLU- 36 29.68 +/- 0.58 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 = 82.9: * O T HG2 GLU- 36 - HA GLU- 36 2.97 +/- 0.88 99.992% * 99.8378% (1.00 10.00 3.31 82.91) = 100.000% kept HG3 MET 96 - HA GLU- 36 17.97 +/- 0.77 0.005% * 0.0922% (0.92 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HA GLU- 36 20.00 +/- 0.72 0.002% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HA GLU- 36 25.95 +/- 0.64 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 = 82.9: * O T HG3 GLU- 36 - HA GLU- 36 3.41 +/- 0.08 99.969% * 99.2256% (1.00 10.00 3.31 82.91) = 100.000% kept T QB MET 11 - HA GLU- 36 17.64 +/- 4.17 0.024% * 0.3724% (0.38 10.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HA GLU- 36 17.66 +/- 0.40 0.005% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HA GLU- 36 24.85 +/- 0.64 0.001% * 0.0958% (0.97 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HA GLU- 36 26.10 +/- 0.74 0.001% * 0.0983% (0.99 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HA GLU- 36 32.88 +/- 0.48 0.000% * 0.0992% (1.00 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HA GLU- 36 32.93 +/- 0.59 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 = 82.9: * O T HA GLU- 36 - HG2 GLU- 36 2.97 +/- 0.88 99.996% * 99.7630% (1.00 10.00 3.31 82.91) = 100.000% kept HA ALA 124 - HG2 GLU- 36 24.47 +/- 2.24 0.001% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HG2 GLU- 36 25.30 +/- 0.67 0.001% * 0.0978% (0.98 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HG2 GLU- 36 22.74 +/- 1.97 0.002% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HG2 GLU- 36 32.83 +/- 1.78 0.000% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 329 (2.15, 2.46, 36.40 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.29, residual support = 82.9: * O T QB GLU- 36 - HG2 GLU- 36 2.47 +/- 0.07 99.974% * 98.9106% (1.00 10.00 4.29 82.91) = 100.000% kept T HB3 GLU- 29 - HG2 GLU- 36 11.28 +/- 0.98 0.012% * 0.8580% (0.87 10.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HG2 GLU- 36 12.57 +/- 0.67 0.006% * 0.0481% (0.49 1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HG2 GLU- 36 12.20 +/- 0.85 0.007% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLU- 79 - HG2 GLU- 36 23.40 +/- 1.18 0.000% * 0.0980% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HG2 GLU- 36 29.65 +/- 1.04 0.000% * 0.0679% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.00 A, kept. Peak 331 (2.46, 2.46, 36.40 ppm): 1 diagonal assignment: * HG2 GLU- 36 - HG2 GLU- 36 (1.00) kept Peak 332 (2.31, 2.46, 36.40 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 82.9: * O T HG3 GLU- 36 - HG2 GLU- 36 1.75 +/- 0.00 99.998% * 99.2256% (1.00 10.00 3.00 82.91) = 100.000% kept T QB MET 11 - HG2 GLU- 36 16.02 +/- 4.15 0.002% * 0.3724% (0.38 10.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HG2 GLU- 36 16.80 +/- 0.38 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HG2 GLU- 36 24.07 +/- 0.98 0.000% * 0.0958% (0.97 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HG2 GLU- 36 26.48 +/- 1.36 0.000% * 0.0983% (0.99 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HG2 GLU- 36 32.92 +/- 1.10 0.000% * 0.0992% (1.00 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HG2 GLU- 36 32.73 +/- 1.43 0.000% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 333 (4.10, 2.31, 36.40 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 82.9: * O T HA GLU- 36 - HG3 GLU- 36 3.41 +/- 0.08 99.969% * 99.6097% (1.00 10.00 3.31 82.91) = 100.000% kept T HA GLU- 36 - QB MET 11 17.64 +/- 4.17 0.024% * 0.1241% (0.12 10.00 0.02 0.02) = 0.000% HA LYS+ 81 - HG3 GLU- 36 25.91 +/- 0.74 0.001% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% HA ALA 124 - HG3 GLU- 36 25.09 +/- 2.32 0.001% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HG3 GLU- 36 23.33 +/- 1.50 0.001% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 124 - QB MET 11 24.74 +/- 3.11 0.001% * 0.0080% (0.08 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - QB MET 11 19.74 +/- 1.53 0.003% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HG3 GLU- 36 33.54 +/- 0.93 0.000% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QB MET 11 30.25 +/- 2.21 0.000% * 0.0122% (0.12 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - QB MET 11 30.45 +/- 0.98 0.000% * 0.0065% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 334 (2.15, 2.31, 36.40 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.29, residual support = 82.9: * O QB GLU- 36 - HG3 GLU- 36 2.29 +/- 0.10 99.973% * 97.4471% (1.00 1.00 4.29 82.91) = 100.000% kept HB3 GLU- 29 - HG3 GLU- 36 11.38 +/- 1.04 0.007% * 0.3945% (0.87 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HG3 GLU- 36 12.62 +/- 1.14 0.004% * 0.2214% (0.49 1.00 0.02 0.02) = 0.000% QB GLU- 36 - QB MET 11 14.36 +/- 3.59 0.009% * 0.0567% (0.12 1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HG3 GLU- 36 13.00 +/- 1.10 0.004% * 0.0796% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - QB MET 11 17.63 +/- 3.05 0.001% * 0.0492% (0.11 1.00 0.02 0.02) = 0.000% HB3 GLU- 79 - HG3 GLU- 36 23.87 +/- 0.72 0.000% * 0.4508% (0.99 1.00 0.02 0.02) = 0.000% T HB3 GLU- 79 - QB MET 11 26.09 +/- 2.16 0.000% * 0.5617% (0.12 10.00 0.02 0.02) = 0.000% HG3 GLU- 29 - QB MET 11 19.58 +/- 3.11 0.001% * 0.0276% (0.06 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HG3 GLU- 36 30.39 +/- 0.72 0.000% * 0.3124% (0.69 1.00 0.02 0.02) = 0.000% T HB2 GLN 90 - QB MET 11 33.95 +/- 2.20 0.000% * 0.3893% (0.09 10.00 0.02 0.02) = 0.000% HG3 GLU- 100 - QB MET 11 21.95 +/- 3.94 0.000% * 0.0099% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 336 (2.46, 2.31, 36.40 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 82.9: * O T HG2 GLU- 36 - HG3 GLU- 36 1.75 +/- 0.00 99.998% * 99.6937% (1.00 10.00 3.00 82.91) = 100.000% kept T HG2 GLU- 36 - QB MET 11 16.02 +/- 4.15 0.002% * 0.1242% (0.12 10.00 0.02 0.02) = 0.000% HG3 MET 96 - HG3 GLU- 36 19.53 +/- 0.85 0.000% * 0.0920% (0.92 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HG3 GLU- 36 21.19 +/- 1.02 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HG3 GLU- 36 26.27 +/- 1.46 0.000% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% HG3 MET 96 - QB MET 11 26.46 +/- 2.83 0.000% * 0.0115% (0.12 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - QB MET 11 23.98 +/- 1.23 0.000% * 0.0065% (0.07 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - QB MET 11 29.22 +/- 2.77 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 = 25.2: * O T HB2 SER 37 - HA SER 37 2.56 +/- 0.12 99.353% * 98.0025% (1.00 10.00 2.31 25.18) = 100.000% kept HA LYS+ 33 - HA SER 37 6.15 +/- 0.29 0.537% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% T HB2 SER 37 - HA SER 13 14.61 +/- 2.66 0.006% * 0.5237% (0.53 10.00 0.02 0.02) = 0.000% HA1 GLY 16 - HA SER 13 9.75 +/- 1.19 0.055% * 0.0437% (0.45 1.00 0.02 0.02) = 0.000% HA VAL 70 - HA SER 37 9.68 +/- 0.52 0.036% * 0.0477% (0.49 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HA SER 37 16.16 +/- 0.99 0.002% * 0.0819% (0.84 1.00 0.02 0.02) = 0.000% T HB2 SER 37 - HA THR 46 25.25 +/- 0.54 0.000% * 0.9710% (0.99 10.00 0.02 0.02) = 0.000% HA VAL 70 - HA SER 13 14.60 +/- 1.76 0.004% * 0.0255% (0.26 1.00 0.02 0.02) = 0.000% HA GLN 116 - HA THR 46 16.42 +/- 0.45 0.001% * 0.0473% (0.48 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HA SER 13 15.32 +/- 2.56 0.004% * 0.0117% (0.12 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HA THR 46 19.87 +/- 0.56 0.000% * 0.0811% (0.83 1.00 0.02 0.02) = 0.000% HA VAL 70 - HA THR 46 19.94 +/- 0.33 0.000% * 0.0473% (0.48 1.00 0.02 0.02) = 0.000% HA GLN 116 - HA SER 37 27.05 +/- 0.49 0.000% * 0.0477% (0.49 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HA THR 46 23.95 +/- 0.27 0.000% * 0.0216% (0.22 1.00 0.02 0.02) = 0.000% HA GLN 116 - HA SER 13 28.38 +/- 1.23 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 = 0.545, support = 2.09, residual support = 14.8: O T QB SER 13 - HA SER 13 2.44 +/- 0.12 78.030% * 27.7905% (0.35 10.00 1.93 7.65) = 59.350% kept * O T HB3 SER 37 - HA SER 37 3.03 +/- 0.06 21.376% * 69.4776% (0.84 10.00 2.31 25.18) = 40.649% kept HB THR 39 - HA SER 37 5.71 +/- 0.32 0.553% * 0.0571% (0.69 1.00 0.02 3.09) = 0.001% T QB SER 13 - HA SER 37 15.29 +/- 3.40 0.004% * 0.5381% (0.65 10.00 0.02 0.02) = 0.000% HA ILE 89 - HA THR 46 9.21 +/- 0.58 0.029% * 0.0688% (0.83 1.00 0.02 0.02) = 0.000% T HB3 SER 37 - HA SER 13 14.86 +/- 2.60 0.003% * 0.3713% (0.45 10.00 0.02 0.02) = 0.000% HB THR 118 - HA THR 46 14.47 +/- 0.27 0.002% * 0.0822% (0.99 1.00 0.02 0.02) = 0.000% HB THR 39 - HA SER 13 15.06 +/- 2.28 0.002% * 0.0305% (0.37 1.00 0.02 0.02) = 0.000% T HB3 SER 37 - HA THR 46 24.13 +/- 0.56 0.000% * 0.6884% (0.83 10.00 0.02 0.02) = 0.000% T QB SER 13 - HA THR 46 23.26 +/- 1.15 0.000% * 0.5332% (0.64 10.00 0.02 0.02) = 0.000% HB3 SER 82 - HA THR 46 16.05 +/- 0.42 0.001% * 0.0281% (0.34 1.00 0.02 0.02) = 0.000% HB THR 39 - HA THR 46 21.88 +/- 0.45 0.000% * 0.0566% (0.68 1.00 0.02 0.02) = 0.000% HB THR 118 - HA SER 37 23.93 +/- 0.35 0.000% * 0.0830% (1.00 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA SER 37 26.86 +/- 0.36 0.000% * 0.0695% (0.84 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HA SER 37 24.50 +/- 0.92 0.000% * 0.0284% (0.34 1.00 0.02 0.02) = 0.000% HB THR 118 - HA SER 13 27.67 +/- 1.20 0.000% * 0.0443% (0.53 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA SER 13 30.73 +/- 1.13 0.000% * 0.0371% (0.45 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HA SER 13 28.72 +/- 1.65 0.000% * 0.0152% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 341 (4.42, 4.03, 64.19 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 2.31, residual support = 25.2: * O T HA SER 37 - HB2 SER 37 2.56 +/- 0.12 99.892% * 98.1694% (1.00 10.00 2.31 25.18) = 100.000% kept T HA SER 13 - HB2 SER 37 14.61 +/- 2.66 0.006% * 0.5558% (0.57 10.00 0.02 0.02) = 0.000% HA LEU 40 - HB2 SER 37 8.43 +/- 0.31 0.084% * 0.0368% (0.38 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB2 SER 37 12.02 +/- 1.05 0.011% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB2 SER 37 13.56 +/- 0.51 0.005% * 0.0595% (0.61 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB2 SER 37 15.66 +/- 0.70 0.002% * 0.0982% (1.00 1.00 0.02 0.02) = 0.000% T HA THR 46 - HB2 SER 37 25.25 +/- 0.54 0.000% * 0.9730% (0.99 10.00 0.02 0.02) = 0.000% HA PRO 58 - HB2 SER 37 24.16 +/- 0.70 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 = 25.2: * O T HB3 SER 37 - HB2 SER 37 1.75 +/- 0.00 98.625% * 98.8953% (0.84 10.00 2.00 25.18) = 99.999% kept HB THR 39 - HB2 SER 37 3.82 +/- 0.44 1.373% * 0.0813% (0.69 1.00 0.02 3.09) = 0.001% T QB SER 13 - HB2 SER 37 13.71 +/- 3.27 0.002% * 0.7659% (0.65 10.00 0.02 0.02) = 0.000% HB THR 118 - HB2 SER 37 22.28 +/- 0.56 0.000% * 0.1181% (1.00 1.00 0.02 0.02) = 0.000% HA ILE 89 - HB2 SER 37 25.80 +/- 0.61 0.000% * 0.0989% (0.84 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HB2 SER 37 24.07 +/- 1.02 0.000% * 0.0404% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.47 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 = 0.549, support = 2.08, residual support = 14.6: O T HA SER 13 - QB SER 13 2.44 +/- 0.12 78.195% * 28.7794% (0.36 10.00 1.93 7.65) = 60.437% kept * O T HA SER 37 - HB3 SER 37 3.03 +/- 0.06 21.434% * 68.7300% (0.84 10.00 2.31 25.18) = 39.562% kept HA GLU- 15 - QB SER 13 6.79 +/- 0.94 0.254% * 0.0298% (0.36 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB3 SER 37 7.71 +/- 0.25 0.084% * 0.0258% (0.31 1.00 0.02 0.02) = 0.000% T HA SER 37 - QB SER 13 15.29 +/- 3.40 0.004% * 0.5259% (0.64 10.00 0.02 0.02) = 0.000% T HA SER 13 - HB3 SER 37 14.86 +/- 2.60 0.003% * 0.3891% (0.47 10.00 0.02 0.02) = 0.000% HA GLN 17 - QB SER 13 10.74 +/- 0.86 0.012% * 0.0526% (0.64 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB3 SER 37 11.87 +/- 1.02 0.007% * 0.0389% (0.47 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB3 SER 37 12.52 +/- 0.49 0.005% * 0.0417% (0.51 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB3 SER 37 15.31 +/- 0.57 0.001% * 0.0687% (0.84 1.00 0.02 0.02) = 0.000% T HA THR 46 - HB3 SER 37 24.13 +/- 0.56 0.000% * 0.6812% (0.83 10.00 0.02 0.02) = 0.000% T HA THR 46 - QB SER 13 23.26 +/- 1.15 0.000% * 0.5213% (0.63 10.00 0.02 0.02) = 0.000% HA LEU 40 - QB SER 13 17.81 +/- 2.55 0.001% * 0.0197% (0.24 1.00 0.02 0.02) = 0.000% HA VAL 42 - QB SER 13 18.68 +/- 1.86 0.000% * 0.0319% (0.39 1.00 0.02 0.02) = 0.000% HA PRO 58 - QB SER 13 20.11 +/- 1.29 0.000% * 0.0277% (0.34 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB3 SER 37 23.59 +/- 0.55 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 = 25.2: * O T HB2 SER 37 - HB3 SER 37 1.75 +/- 0.00 99.807% * 98.1382% (0.84 10.00 2.00 25.18) = 100.000% kept T HA VAL 70 - HB3 SER 37 7.23 +/- 0.43 0.022% * 0.4777% (0.41 10.00 0.02 0.02) = 0.000% HA LYS+ 33 - HB3 SER 37 5.22 +/- 0.46 0.159% * 0.0218% (0.19 1.00 0.02 0.02) = 0.000% T HB2 SER 37 - QB SER 13 13.71 +/- 3.27 0.002% * 0.7510% (0.64 10.00 0.02 0.02) = 0.000% HA1 GLY 16 - QB SER 13 8.84 +/- 0.84 0.008% * 0.0627% (0.53 1.00 0.02 0.02) = 0.000% T HA VAL 70 - QB SER 13 13.50 +/- 2.28 0.001% * 0.3655% (0.31 10.00 0.02 0.02) = 0.000% HA1 GLY 16 - HB3 SER 37 13.77 +/- 1.00 0.000% * 0.0820% (0.70 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QB SER 13 14.42 +/- 3.13 0.001% * 0.0167% (0.14 1.00 0.02 0.02) = 0.000% HA GLN 116 - HB3 SER 37 24.69 +/- 0.53 0.000% * 0.0478% (0.41 1.00 0.02 0.02) = 0.000% HA GLN 116 - QB SER 13 25.35 +/- 1.44 0.000% * 0.0366% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.46 A violated in 0 structures by 0.00 A, kept. Peak 346 (3.88, 3.88, 64.19 ppm): 2 diagonal assignments: * HB3 SER 37 - HB3 SER 37 (0.70) kept QB SER 13 - QB SER 13 (0.41) kept Peak 347 (3.78, 3.78, 58.04 ppm): 2 diagonal assignments: * HA LYS+ 38 - HA LYS+ 38 (1.00) kept HA GLU- 100 - HA GLU- 100 (0.01) kept Peak 348 (2.18, 3.78, 58.04 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 208.4: * O T HB2 LYS+ 38 - HA LYS+ 38 3.03 +/- 0.00 93.268% * 99.6880% (1.00 10.00 5.62 208.43) = 99.996% kept T HB2 LYS+ 38 - HA GLU- 100 4.87 +/- 0.56 6.624% * 0.0602% (0.06 10.00 0.02 0.02) = 0.004% HB VAL 70 - HA LYS+ 38 11.45 +/- 0.59 0.035% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HA LYS+ 38 16.27 +/- 0.56 0.004% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HA LYS+ 38 14.94 +/- 0.31 0.007% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QG GLN 17 - HA LYS+ 38 17.32 +/- 1.08 0.003% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HB VAL 70 - HA GLU- 100 11.08 +/- 0.84 0.047% * 0.0012% (0.01 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HA LYS+ 38 20.03 +/- 0.48 0.001% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HA GLU- 100 17.24 +/- 0.65 0.003% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HA GLU- 100 16.03 +/- 0.49 0.004% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HA LYS+ 38 27.76 +/- 0.50 0.000% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% QG GLN 17 - HA GLU- 100 17.76 +/- 1.08 0.002% * 0.0015% (0.02 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HA GLU- 100 20.66 +/- 0.65 0.001% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HA GLU- 100 26.36 +/- 0.54 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 = 208.4: * O T HB3 LYS+ 38 - HA LYS+ 38 2.47 +/- 0.04 85.603% * 98.2125% (1.00 10.00 5.62 208.43) = 99.990% kept T HB3 LYS+ 38 - HA GLU- 100 3.53 +/- 0.58 14.264% * 0.0593% (0.06 10.00 0.02 0.02) = 0.010% QB LYS+ 33 - HA LYS+ 38 8.20 +/- 0.45 0.068% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA LYS+ 38 12.34 +/- 0.50 0.006% * 0.0929% (0.95 1.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HA LYS+ 38 16.06 +/- 1.44 0.001% * 0.2187% (0.22 10.00 0.02 0.02) = 0.000% HB ILE 103 - HA LYS+ 38 13.24 +/- 0.40 0.004% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA LYS+ 38 16.29 +/- 0.35 0.001% * 0.0596% (0.61 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA GLU- 100 9.64 +/- 0.60 0.026% * 0.0024% (0.02 1.00 0.02 0.02) = 0.000% T HB3 PRO 58 - HA LYS+ 38 25.84 +/- 0.44 0.000% * 0.6353% (0.65 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA LYS+ 38 16.00 +/- 0.37 0.001% * 0.0303% (0.31 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA GLU- 100 12.78 +/- 0.60 0.005% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA GLU- 100 10.80 +/- 0.23 0.013% * 0.0015% (0.02 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA GLU- 100 14.27 +/- 0.43 0.002% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA LYS+ 38 23.59 +/- 0.33 0.000% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA LYS+ 38 26.29 +/- 0.44 0.000% * 0.0948% (0.97 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA GLU- 100 13.71 +/- 0.25 0.003% * 0.0018% (0.02 1.00 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HA LYS+ 38 31.98 +/- 0.57 0.000% * 0.2731% (0.28 10.00 0.02 0.02) = 0.000% T HB3 PRO 58 - HA GLU- 100 24.72 +/- 0.35 0.000% * 0.0384% (0.04 10.00 0.02 0.02) = 0.000% HB2 MET 92 - HA LYS+ 38 28.33 +/- 0.63 0.000% * 0.0820% (0.84 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA LYS+ 38 26.45 +/- 0.77 0.000% * 0.0478% (0.49 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA GLU- 100 16.11 +/- 1.91 0.002% * 0.0013% (0.01 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA GLU- 100 24.74 +/- 0.52 0.000% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA GLU- 100 22.81 +/- 0.47 0.000% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA GLU- 100 26.57 +/- 0.64 0.000% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA GLU- 100 25.03 +/- 0.75 0.000% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA GLU- 100 30.75 +/- 0.61 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 = 208.4: * O T HG2 LYS+ 38 - HA LYS+ 38 2.58 +/- 0.32 93.755% * 98.4430% (1.00 10.00 6.63 208.43) = 99.992% kept T HG2 LYS+ 99 - HA LYS+ 38 6.67 +/- 0.53 0.400% * 0.9649% (0.98 10.00 0.02 0.02) = 0.004% T HG2 LYS+ 38 - HA GLU- 100 4.74 +/- 0.67 2.809% * 0.0595% (0.06 10.00 0.02 0.02) = 0.002% T HG2 LYS+ 99 - HA GLU- 100 4.79 +/- 0.24 2.788% * 0.0583% (0.06 10.00 0.02 40.41) = 0.002% HB2 LEU 31 - HA LYS+ 38 10.23 +/- 0.39 0.031% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 38 10.33 +/- 1.22 0.035% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA GLU- 100 8.44 +/- 1.06 0.139% * 0.0009% (0.01 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HA GLU- 100 10.42 +/- 0.63 0.029% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA LYS+ 38 17.69 +/- 0.71 0.001% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA LYS+ 38 16.12 +/- 1.30 0.002% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% QB ALA 88 - HA LYS+ 38 19.91 +/- 0.37 0.001% * 0.0822% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA LYS+ 38 19.29 +/- 0.31 0.001% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA LYS+ 38 21.05 +/- 0.42 0.000% * 0.0557% (0.57 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HA LYS+ 38 20.62 +/- 0.35 0.000% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA LYS+ 38 27.91 +/- 0.52 0.000% * 0.0788% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 88 - HA GLU- 100 18.33 +/- 0.42 0.001% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA GLU- 100 16.61 +/- 0.60 0.002% * 0.0027% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA GLU- 100 15.33 +/- 1.19 0.003% * 0.0013% (0.01 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA GLU- 100 18.17 +/- 0.52 0.001% * 0.0020% (0.02 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HA GLU- 100 19.62 +/- 0.41 0.001% * 0.0027% (0.03 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA GLU- 100 20.55 +/- 0.53 0.000% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA GLU- 100 25.74 +/- 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 = 6.4, residual support = 208.4: * O T HG3 LYS+ 38 - HA LYS+ 38 3.07 +/- 0.51 75.445% * 98.9998% (1.00 10.00 6.40 208.43) = 99.981% kept QB ALA 34 - HA LYS+ 38 4.90 +/- 0.32 5.776% * 0.0793% (0.80 1.00 0.02 0.02) = 0.006% T HG3 LYS+ 99 - HA LYS+ 38 6.85 +/- 0.50 0.919% * 0.3716% (0.38 10.00 0.02 0.02) = 0.005% T HG3 LYS+ 38 - HA GLU- 100 5.05 +/- 0.82 4.857% * 0.0598% (0.06 10.00 0.02 0.02) = 0.004% QG2 THR 39 - HA LYS+ 38 5.84 +/- 0.24 2.220% * 0.0888% (0.90 1.00 0.02 15.95) = 0.003% T HG3 LYS+ 99 - HA GLU- 100 5.04 +/- 0.27 4.773% * 0.0225% (0.02 10.00 0.02 40.41) = 0.001% QB ALA 34 - HA GLU- 100 5.18 +/- 0.48 4.460% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HA GLU- 100 6.42 +/- 0.54 1.310% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA LYS+ 38 9.58 +/- 0.95 0.143% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA LYS+ 38 15.64 +/- 1.17 0.006% * 0.0560% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA GLU- 100 10.43 +/- 0.86 0.076% * 0.0018% (0.02 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HA LYS+ 38 20.41 +/- 0.77 0.001% * 0.0936% (0.95 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HA LYS+ 38 19.24 +/- 0.53 0.002% * 0.0444% (0.45 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA LYS+ 38 19.72 +/- 1.07 0.002% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 91 - HA LYS+ 38 24.00 +/- 0.70 0.000% * 0.0888% (0.90 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA GLU- 100 16.31 +/- 1.34 0.005% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HA GLU- 100 19.19 +/- 0.84 0.002% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HA GLU- 100 19.51 +/- 0.61 0.001% * 0.0027% (0.03 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA GLU- 100 19.14 +/- 1.25 0.002% * 0.0020% (0.02 1.00 0.02 0.02) = 0.000% QB ALA 91 - HA GLU- 100 22.57 +/- 0.68 0.001% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.13 A, kept. Peak 352 (1.67, 3.78, 58.04 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 208.4: * T QD LYS+ 38 - HA LYS+ 38 3.69 +/- 0.13 76.769% * 97.0123% (1.00 10.00 5.75 208.43) = 99.983% kept T QD LYS+ 38 - HA GLU- 100 4.67 +/- 0.56 21.497% * 0.0586% (0.06 10.00 0.02 0.02) = 0.017% QD LYS+ 102 - HA LYS+ 38 9.57 +/- 1.06 0.324% * 0.0777% (0.80 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HA GLU- 100 7.54 +/- 0.88 1.361% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% T HB VAL 83 - HA LYS+ 38 19.34 +/- 0.49 0.004% * 0.9362% (0.97 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 38 20.03 +/- 0.81 0.003% * 0.8955% (0.92 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HA LYS+ 38 20.37 +/- 0.32 0.003% * 0.3309% (0.34 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA LYS+ 38 18.14 +/- 0.50 0.006% * 0.0870% (0.90 1.00 0.02 0.02) = 0.000% T HB VAL 83 - HA GLU- 100 18.53 +/- 0.84 0.005% * 0.0566% (0.06 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HA GLU- 100 19.89 +/- 0.69 0.003% * 0.0541% (0.06 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA LYS+ 38 20.42 +/- 0.90 0.003% * 0.0549% (0.57 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HA LYS+ 38 29.56 +/- 0.68 0.000% * 0.2994% (0.31 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HA GLU- 100 19.65 +/- 0.55 0.004% * 0.0200% (0.02 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA GLU- 100 16.15 +/- 0.49 0.011% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 38 27.52 +/- 0.42 0.000% * 0.0588% (0.61 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA GLU- 100 19.03 +/- 0.71 0.004% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HA LYS+ 38 27.55 +/- 0.45 0.000% * 0.0216% (0.22 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HA GLU- 100 27.41 +/- 0.67 0.000% * 0.0181% (0.02 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA GLU- 100 25.93 +/- 0.29 0.001% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HA GLU- 100 25.77 +/- 0.40 0.001% * 0.0013% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.12 A, kept. Peak 353 (3.78, 2.18, 29.57 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 208.4: * O T HA LYS+ 38 - HB2 LYS+ 38 3.03 +/- 0.00 93.368% * 99.6785% (1.00 10.00 5.62 208.43) = 99.984% kept T HA GLU- 100 - HB2 LYS+ 38 4.87 +/- 0.56 6.630% * 0.2219% (0.22 10.00 0.02 0.02) = 0.016% HA VAL 24 - HB2 LYS+ 38 21.43 +/- 0.27 0.001% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HA VAL 83 - HB2 LYS+ 38 22.00 +/- 0.44 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HB2 LYS+ 38 28.84 +/- 0.38 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 = 5.0, residual support = 208.4: * O T HB3 LYS+ 38 - HB2 LYS+ 38 1.75 +/- 0.00 99.995% * 98.9214% (1.00 10.00 5.00 208.43) = 100.000% kept QB LYS+ 33 - HB2 LYS+ 38 9.52 +/- 0.47 0.004% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 LYS+ 38 14.73 +/- 0.47 0.000% * 0.0936% (0.95 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 LYS+ 38 15.61 +/- 1.46 0.000% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HB ILE 103 - HB2 LYS+ 38 15.56 +/- 0.50 0.000% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HB2 LYS+ 38 18.30 +/- 0.43 0.000% * 0.0600% (0.61 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 LYS+ 38 17.48 +/- 0.48 0.000% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% T HB3 GLN 90 - HB2 LYS+ 38 29.30 +/- 0.73 0.000% * 0.4815% (0.49 10.00 0.02 0.02) = 0.000% HB ILE 56 - HB2 LYS+ 38 28.18 +/- 0.47 0.000% * 0.0955% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 LYS+ 38 26.20 +/- 0.33 0.000% * 0.0560% (0.57 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HB2 LYS+ 38 27.01 +/- 0.50 0.000% * 0.0640% (0.65 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HB2 LYS+ 38 30.79 +/- 0.62 0.000% * 0.0826% (0.84 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 LYS+ 38 33.88 +/- 0.60 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 = 5.63, residual support = 208.4: * O T HG2 LYS+ 38 - HB2 LYS+ 38 2.82 +/- 0.26 99.498% * 98.5858% (1.00 10.00 5.63 208.43) = 99.995% kept T HG2 LYS+ 99 - HB2 LYS+ 38 7.37 +/- 0.65 0.463% * 0.9663% (0.98 10.00 0.02 0.02) = 0.005% HB2 LEU 31 - HB2 LYS+ 38 13.03 +/- 0.30 0.011% * 0.0716% (0.73 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB2 LYS+ 38 12.89 +/- 1.22 0.019% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB2 LYS+ 38 15.49 +/- 1.38 0.005% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HB2 LYS+ 38 19.05 +/- 0.74 0.001% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 88 - HB2 LYS+ 38 22.24 +/- 0.40 0.000% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HB2 LYS+ 38 21.39 +/- 0.32 0.001% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HB2 LYS+ 38 22.84 +/- 0.31 0.000% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HB2 LYS+ 38 23.83 +/- 0.38 0.000% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB2 LYS+ 38 29.81 +/- 0.57 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 = 5.42, residual support = 208.4: * O T HG3 LYS+ 38 - HB2 LYS+ 38 2.60 +/- 0.33 98.509% * 99.1122% (1.00 10.00 5.42 208.43) = 99.998% kept QG2 THR 39 - HB2 LYS+ 38 5.88 +/- 0.19 0.890% * 0.0889% (0.90 1.00 0.02 15.95) = 0.001% T HG3 LYS+ 99 - HB2 LYS+ 38 7.64 +/- 0.60 0.211% * 0.3720% (0.38 10.00 0.02 0.02) = 0.001% QB ALA 34 - HB2 LYS+ 38 6.95 +/- 0.23 0.365% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HG LEU 71 - HB2 LYS+ 38 10.88 +/- 1.06 0.022% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HB2 LYS+ 38 17.07 +/- 1.11 0.002% * 0.0561% (0.57 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HB2 LYS+ 38 22.04 +/- 0.69 0.000% * 0.0938% (0.95 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HB2 LYS+ 38 21.29 +/- 0.48 0.000% * 0.0444% (0.45 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB2 LYS+ 38 21.90 +/- 1.20 0.000% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 91 - HB2 LYS+ 38 26.23 +/- 0.73 0.000% * 0.0889% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.60 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 = 208.3: * O T HA LYS+ 38 - HB3 LYS+ 38 2.47 +/- 0.04 85.718% * 99.5407% (1.00 10.00 5.62 208.43) = 99.963% kept T HA GLU- 100 - HB3 LYS+ 38 3.53 +/- 0.58 14.282% * 0.2216% (0.22 10.00 0.02 0.02) = 0.037% HA VAL 24 - HB3 LYS+ 38 21.06 +/- 0.41 0.000% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% T HD2 PRO 58 - HB3 LYS+ 38 28.47 +/- 0.39 0.000% * 0.1536% (0.15 10.00 0.02 0.02) = 0.000% HA VAL 83 - HB3 LYS+ 38 21.14 +/- 0.49 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 = 5.0, residual support = 208.4: * O T HB2 LYS+ 38 - HB3 LYS+ 38 1.75 +/- 0.00 99.999% * 99.2933% (1.00 10.00 5.00 208.43) = 100.000% kept HB VAL 70 - HB3 LYS+ 38 12.16 +/- 0.66 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HB3 LYS+ 38 18.66 +/- 0.50 0.000% * 0.0721% (0.73 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HB3 LYS+ 38 17.31 +/- 0.33 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% T HB2 GLN 90 - HB3 LYS+ 38 29.68 +/- 0.55 0.000% * 0.5224% (0.53 10.00 0.02 0.02) = 0.000% QG GLN 17 - HB3 LYS+ 38 18.58 +/- 1.00 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HB3 LYS+ 38 22.47 +/- 0.47 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 = 5.63, residual support = 208.4: * O T HG2 LYS+ 38 - HB3 LYS+ 38 2.83 +/- 0.15 98.817% * 98.5858% (1.00 10.00 5.63 208.43) = 99.989% kept T HG2 LYS+ 99 - HB3 LYS+ 38 6.22 +/- 0.60 1.134% * 0.9663% (0.98 10.00 0.02 0.02) = 0.011% HB2 LEU 31 - HB3 LYS+ 38 12.65 +/- 0.40 0.013% * 0.0716% (0.73 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB3 LYS+ 38 11.80 +/- 1.27 0.028% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB3 LYS+ 38 15.37 +/- 1.36 0.005% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HB3 LYS+ 38 18.72 +/- 0.76 0.001% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 88 - HB3 LYS+ 38 21.19 +/- 0.48 0.001% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HB3 LYS+ 38 20.90 +/- 0.38 0.001% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HB3 LYS+ 38 22.25 +/- 0.40 0.000% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 LYS+ 38 23.37 +/- 0.46 0.000% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB3 LYS+ 38 28.71 +/- 0.65 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 = 208.4: * O T HG3 LYS+ 38 - HB3 LYS+ 38 2.81 +/- 0.26 97.924% * 98.2829% (1.00 10.00 5.42 208.43) = 99.996% kept T HG3 LYS+ 99 - HB3 LYS+ 38 6.61 +/- 0.54 0.700% * 0.3689% (0.38 10.00 0.02 0.02) = 0.003% QG2 THR 39 - HB3 LYS+ 38 6.37 +/- 0.14 0.805% * 0.0881% (0.90 1.00 0.02 15.95) = 0.001% QB ALA 34 - HB3 LYS+ 38 6.81 +/- 0.32 0.536% * 0.0787% (0.80 1.00 0.02 0.02) = 0.000% HG LEU 71 - HB3 LYS+ 38 11.39 +/- 1.00 0.031% * 0.0303% (0.31 1.00 0.02 0.02) = 0.000% T QG2 ILE 56 - HB3 LYS+ 38 21.51 +/- 0.72 0.001% * 0.9297% (0.95 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - HB3 LYS+ 38 17.56 +/- 1.13 0.002% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HB3 LYS+ 38 21.28 +/- 0.52 0.001% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB3 LYS+ 38 21.66 +/- 1.15 0.001% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 91 - HB3 LYS+ 38 25.38 +/- 0.83 0.000% * 0.0881% (0.90 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 = 208.4: * O T QD LYS+ 38 - HB3 LYS+ 38 2.27 +/- 0.26 99.965% * 98.0597% (1.00 10.00 4.63 208.43) = 100.000% kept QD LYS+ 102 - HB3 LYS+ 38 9.69 +/- 1.37 0.034% * 0.0785% (0.80 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HB3 LYS+ 38 20.89 +/- 0.79 0.000% * 0.9052% (0.92 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HB3 LYS+ 38 22.23 +/- 0.34 0.000% * 0.3345% (0.34 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HB3 LYS+ 38 18.12 +/- 0.47 0.001% * 0.0879% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 83 - HB3 LYS+ 38 21.57 +/- 0.53 0.000% * 0.0946% (0.97 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HB3 LYS+ 38 20.07 +/- 0.88 0.000% * 0.0555% (0.57 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HB3 LYS+ 38 30.23 +/- 0.79 0.000% * 0.3027% (0.31 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HB3 LYS+ 38 28.92 +/- 0.49 0.000% * 0.0595% (0.61 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HB3 LYS+ 38 29.00 +/- 0.56 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 = 208.4: * O T HA LYS+ 38 - HG2 LYS+ 38 2.58 +/- 0.32 93.985% * 99.3217% (1.00 10.00 6.63 208.43) = 99.990% kept T HA GLU- 100 - HG2 LYS+ 38 4.74 +/- 0.67 2.816% * 0.2211% (0.22 10.00 0.02 0.02) = 0.007% T HA GLU- 100 - HG2 LYS+ 99 4.79 +/- 0.24 2.797% * 0.0603% (0.06 10.00 0.02 40.41) = 0.002% T HA LYS+ 38 - HG2 LYS+ 99 6.67 +/- 0.53 0.401% * 0.2707% (0.27 10.00 0.02 0.02) = 0.001% HA VAL 24 - HG2 LYS+ 38 19.96 +/- 0.49 0.001% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% HA VAL 83 - HG2 LYS+ 38 20.63 +/- 0.59 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA VAL 24 - HG2 LYS+ 99 21.19 +/- 0.70 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HA VAL 83 - HG2 LYS+ 99 19.81 +/- 0.64 0.001% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HG2 LYS+ 99 23.89 +/- 0.63 0.000% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HG2 LYS+ 38 29.82 +/- 0.43 0.000% * 0.0153% (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 366 (2.18, 1.32, 25.69 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 5.63, residual support = 208.4: * O T HB2 LYS+ 38 - HG2 LYS+ 38 2.82 +/- 0.26 99.398% * 99.4277% (1.00 10.00 5.63 208.43) = 99.999% kept T HB2 LYS+ 38 - HG2 LYS+ 99 7.37 +/- 0.65 0.463% * 0.2710% (0.27 10.00 0.02 0.02) = 0.001% HB VAL 70 - HG2 LYS+ 99 9.25 +/- 0.84 0.117% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% HB VAL 70 - HG2 LYS+ 38 13.71 +/- 0.64 0.009% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HG2 LYS+ 38 16.84 +/- 0.44 0.002% * 0.0722% (0.73 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HG2 LYS+ 38 15.67 +/- 0.50 0.004% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% QG GLN 17 - HG2 LYS+ 38 18.97 +/- 1.06 0.001% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HG2 LYS+ 38 20.83 +/- 0.55 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HG2 LYS+ 99 20.87 +/- 0.73 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QG GLN 17 - HG2 LYS+ 99 17.52 +/- 0.84 0.002% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HG2 LYS+ 99 19.42 +/- 0.65 0.001% * 0.0092% (0.09 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HG2 LYS+ 38 29.78 +/- 0.75 0.000% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HG2 LYS+ 99 23.95 +/- 0.80 0.000% * 0.0092% (0.09 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HG2 LYS+ 99 26.68 +/- 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 = 5.63, residual support = 208.4: * O T HB3 LYS+ 38 - HG2 LYS+ 38 2.83 +/- 0.15 98.603% * 98.9095% (1.00 10.00 5.63 208.43) = 99.997% kept T HB3 LYS+ 38 - HG2 LYS+ 99 6.22 +/- 0.60 1.131% * 0.2696% (0.27 10.00 0.02 0.02) = 0.003% QB LYS+ 33 - HG2 LYS+ 38 8.90 +/- 0.39 0.109% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 LYS+ 38 13.86 +/- 0.58 0.008% * 0.0936% (0.95 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 99 10.40 +/- 0.28 0.043% * 0.0083% (0.08 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG2 LYS+ 99 10.30 +/- 0.29 0.045% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG2 LYS+ 99 12.82 +/- 0.38 0.012% * 0.0163% (0.17 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG2 LYS+ 99 12.47 +/- 0.71 0.015% * 0.0111% (0.11 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 LYS+ 99 15.32 +/- 0.70 0.004% * 0.0255% (0.26 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG2 LYS+ 38 15.07 +/- 0.73 0.004% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 99 13.72 +/- 2.24 0.017% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG2 LYS+ 38 18.32 +/- 0.56 0.001% * 0.0600% (0.61 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 38 17.85 +/- 1.39 0.002% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 38 18.31 +/- 0.60 0.001% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG2 LYS+ 38 25.06 +/- 0.52 0.000% * 0.0560% (0.57 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 99 22.62 +/- 0.65 0.000% * 0.0260% (0.26 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 38 28.82 +/- 0.65 0.000% * 0.0955% (0.97 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 99 22.02 +/- 0.71 0.000% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 38 28.32 +/- 0.47 0.000% * 0.0640% (0.65 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 38 30.68 +/- 0.88 0.000% * 0.0826% (0.84 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 38 28.45 +/- 0.94 0.000% * 0.0481% (0.49 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 99 25.42 +/- 0.61 0.000% * 0.0225% (0.23 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG2 LYS+ 99 24.17 +/- 0.52 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 99 25.42 +/- 0.54 0.000% * 0.0131% (0.13 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 38 34.48 +/- 0.71 0.000% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 99 29.01 +/- 0.87 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 = 6.46, residual support = 205.3: * O T HG3 LYS+ 38 - HG2 LYS+ 38 1.75 +/- 0.00 49.965% * 89.3422% (1.00 10.00 6.45 208.43) = 90.721% kept O T HG3 LYS+ 99 - HG2 LYS+ 99 1.75 +/- 0.00 49.965% * 9.1383% (0.10 10.00 6.62 174.75) = 9.279% kept QB ALA 34 - HG2 LYS+ 38 6.62 +/- 0.34 0.018% * 0.0715% (0.80 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HG2 LYS+ 38 8.95 +/- 0.57 0.003% * 0.3353% (0.38 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HG2 LYS+ 99 8.68 +/- 0.79 0.004% * 0.2435% (0.27 10.00 0.02 0.02) = 0.000% QG2 THR 39 - HG2 LYS+ 38 7.35 +/- 0.29 0.010% * 0.0801% (0.90 1.00 0.02 15.95) = 0.000% QG2 THR 39 - HG2 LYS+ 99 6.37 +/- 0.43 0.024% * 0.0218% (0.24 1.00 0.02 0.02) = 0.000% QB ALA 34 - HG2 LYS+ 99 7.40 +/- 0.52 0.010% * 0.0195% (0.22 1.00 0.02 0.02) = 0.000% HG LEU 71 - HG2 LYS+ 38 11.33 +/- 1.03 0.001% * 0.0276% (0.31 1.00 0.02 0.02) = 0.000% HG LEU 71 - HG2 LYS+ 99 11.85 +/- 0.82 0.001% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HG2 LYS+ 38 21.97 +/- 1.18 0.000% * 0.3048% (0.34 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - HG2 LYS+ 38 17.36 +/- 1.20 0.000% * 0.0506% (0.57 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HG2 LYS+ 99 19.17 +/- 1.36 0.000% * 0.0831% (0.09 10.00 0.02 0.02) = 0.000% QG2 ILE 56 - HG2 LYS+ 99 17.65 +/- 0.75 0.000% * 0.0230% (0.26 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HG2 LYS+ 38 22.51 +/- 0.85 0.000% * 0.0845% (0.95 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HG2 LYS+ 38 20.28 +/- 0.58 0.000% * 0.0401% (0.45 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HG2 LYS+ 99 17.37 +/- 0.95 0.000% * 0.0138% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 91 - HG2 LYS+ 38 25.82 +/- 0.90 0.000% * 0.0801% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 91 - HG2 LYS+ 99 22.17 +/- 0.73 0.000% * 0.0218% (0.24 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HG2 LYS+ 99 21.58 +/- 0.69 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 = 208.4: * O T QD LYS+ 38 - HG2 LYS+ 38 2.37 +/- 0.15 99.758% * 96.4250% (1.00 10.00 5.75 208.43) = 99.999% kept T QD LYS+ 38 - HG2 LYS+ 99 7.41 +/- 0.48 0.130% * 0.2628% (0.27 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG2 LYS+ 38 10.45 +/- 1.43 0.023% * 0.7721% (0.80 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG2 LYS+ 99 8.12 +/- 0.97 0.079% * 0.2104% (0.22 10.00 0.02 1.34) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 99 12.06 +/- 0.52 0.007% * 0.0236% (0.24 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 38 21.94 +/- 0.87 0.000% * 0.8901% (0.92 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 99 18.33 +/- 0.71 0.001% * 0.2426% (0.25 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG2 LYS+ 38 22.69 +/- 0.47 0.000% * 0.3289% (0.34 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG2 LYS+ 99 19.36 +/- 0.70 0.000% * 0.0896% (0.09 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 99 14.73 +/- 0.66 0.002% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 38 20.44 +/- 0.58 0.000% * 0.0865% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 38 21.08 +/- 0.75 0.000% * 0.0931% (0.97 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 38 22.54 +/- 0.87 0.000% * 0.0546% (0.57 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG2 LYS+ 99 24.48 +/- 0.76 0.000% * 0.0811% (0.08 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 99 20.18 +/- 0.91 0.000% * 0.0254% (0.26 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG2 LYS+ 38 31.98 +/- 0.68 0.000% * 0.2976% (0.31 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 99 24.28 +/- 0.56 0.000% * 0.0159% (0.17 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 38 29.99 +/- 0.51 0.000% * 0.0585% (0.61 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 38 29.92 +/- 0.66 0.000% * 0.0215% (0.22 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 99 24.51 +/- 0.61 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 = 6.4, residual support = 208.4: * O T HA LYS+ 38 - HG3 LYS+ 38 3.07 +/- 0.51 87.306% * 99.5416% (1.00 10.00 6.40 208.43) = 99.983% kept T HA GLU- 100 - HG3 LYS+ 38 5.05 +/- 0.82 5.725% * 0.2216% (0.22 10.00 0.02 0.02) = 0.015% T HA GLU- 100 - HG3 LYS+ 99 5.04 +/- 0.27 5.849% * 0.0231% (0.02 10.00 0.02 40.41) = 0.002% T HA LYS+ 38 - HG3 LYS+ 99 6.85 +/- 0.50 1.114% * 0.1039% (0.10 10.00 0.02 0.02) = 0.001% HA VAL 24 - HG3 LYS+ 38 20.62 +/- 0.58 0.001% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% HA VAL 83 - HG3 LYS+ 38 21.29 +/- 0.80 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA VAL 24 - HG3 LYS+ 99 20.86 +/- 0.67 0.001% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% HA VAL 83 - HG3 LYS+ 99 19.55 +/- 0.59 0.002% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HG3 LYS+ 38 30.09 +/- 0.46 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HG3 LYS+ 99 23.24 +/- 0.81 0.001% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.01 A, kept. Peak 372 (2.18, 1.26, 25.69 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 5.42, residual support = 208.4: * O T HB2 LYS+ 38 - HG3 LYS+ 38 2.60 +/- 0.33 99.648% * 99.6340% (1.00 10.00 5.42 208.43) = 100.000% kept T HB2 LYS+ 38 - HG3 LYS+ 99 7.64 +/- 0.60 0.215% * 0.1040% (0.10 10.00 0.02 0.02) = 0.000% HB VAL 70 - HG3 LYS+ 99 8.58 +/- 1.29 0.124% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HG3 LYS+ 38 17.47 +/- 0.63 0.002% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% HB VAL 70 - HG3 LYS+ 38 13.81 +/- 0.64 0.006% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HG3 LYS+ 38 16.24 +/- 0.55 0.002% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QG GLN 17 - HG3 LYS+ 38 19.15 +/- 1.18 0.001% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HG3 LYS+ 38 21.46 +/- 0.50 0.000% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QG GLN 17 - HG3 LYS+ 99 16.94 +/- 1.32 0.002% * 0.0026% (0.03 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HG3 LYS+ 99 20.60 +/- 0.75 0.001% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HG3 LYS+ 38 30.37 +/- 0.84 0.000% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HG3 LYS+ 99 19.11 +/- 0.85 0.001% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HG3 LYS+ 99 23.64 +/- 0.80 0.000% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HG3 LYS+ 99 26.29 +/- 0.62 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 = 208.4: * O T HB3 LYS+ 38 - HG3 LYS+ 38 2.81 +/- 0.26 99.028% * 98.2474% (1.00 10.00 5.42 208.43) = 99.999% kept T HB3 LYS+ 38 - HG3 LYS+ 99 6.61 +/- 0.54 0.709% * 0.1025% (0.10 10.00 0.02 0.02) = 0.001% QB LYS+ 33 - HG3 LYS+ 38 9.31 +/- 0.42 0.092% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 LYS+ 38 14.46 +/- 0.43 0.006% * 0.0929% (0.95 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 LYS+ 99 10.11 +/- 0.32 0.054% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG3 LYS+ 99 10.34 +/- 0.40 0.045% * 0.0026% (0.03 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG3 LYS+ 99 12.57 +/- 0.35 0.014% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG3 LYS+ 38 15.45 +/- 1.03 0.004% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% T HB ILE 56 - HG3 LYS+ 38 29.15 +/- 0.54 0.000% * 0.9482% (0.97 10.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG3 LYS+ 99 12.22 +/- 0.84 0.018% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG3 LYS+ 38 18.65 +/- 0.78 0.001% * 0.0596% (0.61 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 LYS+ 99 14.91 +/- 1.07 0.005% * 0.0097% (0.10 1.00 0.02 0.02) = 0.000% T HB ILE 56 - HG3 LYS+ 99 22.04 +/- 0.76 0.001% * 0.0989% (0.10 10.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 38 17.69 +/- 1.47 0.002% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 99 13.17 +/- 2.08 0.019% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 LYS+ 38 18.50 +/- 0.76 0.001% * 0.0303% (0.31 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 38 25.64 +/- 0.61 0.000% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG3 LYS+ 38 28.50 +/- 0.55 0.000% * 0.0636% (0.65 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 38 31.14 +/- 0.81 0.000% * 0.0821% (0.84 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 38 29.04 +/- 1.14 0.000% * 0.0478% (0.49 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG3 LYS+ 99 21.36 +/- 0.83 0.001% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 99 24.97 +/- 0.56 0.000% * 0.0086% (0.09 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 99 23.86 +/- 0.50 0.000% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 99 25.05 +/- 0.65 0.000% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 38 34.82 +/- 0.66 0.000% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 99 28.34 +/- 0.89 0.000% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.42 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 = 6.46, residual support = 205.3: * O T HG2 LYS+ 38 - HG3 LYS+ 38 1.75 +/- 0.00 49.991% * 89.3736% (1.00 10.00 6.45 208.43) = 90.721% kept O T HG2 LYS+ 99 - HG3 LYS+ 99 1.75 +/- 0.00 49.991% * 9.1415% (0.10 10.00 6.62 174.75) = 9.279% kept T HG2 LYS+ 99 - HG3 LYS+ 38 8.68 +/- 0.79 0.004% * 0.8760% (0.98 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - HG3 LYS+ 99 8.95 +/- 0.57 0.003% * 0.0933% (0.10 10.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG3 LYS+ 38 12.10 +/- 0.58 0.000% * 0.0649% (0.73 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 99 8.26 +/- 1.00 0.008% * 0.0014% (0.02 1.00 0.02 15.70) = 0.000% HG LEU 98 - HG3 LYS+ 38 13.09 +/- 1.20 0.000% * 0.0138% (0.15 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG3 LYS+ 99 13.69 +/- 0.75 0.000% * 0.0068% (0.08 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 99 11.57 +/- 1.19 0.001% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 38 17.34 +/- 1.40 0.000% * 0.0199% (0.22 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 LYS+ 99 13.69 +/- 1.07 0.000% * 0.0042% (0.05 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG3 LYS+ 38 21.95 +/- 0.90 0.000% * 0.0747% (0.84 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 LYS+ 38 20.42 +/- 0.78 0.000% * 0.0401% (0.45 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HG3 LYS+ 99 22.74 +/- 0.41 0.000% * 0.0747% (0.08 10.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 LYS+ 38 23.42 +/- 0.51 0.000% * 0.0506% (0.57 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HG3 LYS+ 38 22.89 +/- 0.60 0.000% * 0.0401% (0.45 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 38 22.16 +/- 0.57 0.000% * 0.0305% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG3 LYS+ 99 18.20 +/- 0.39 0.000% * 0.0078% (0.09 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 99 16.53 +/- 0.76 0.000% * 0.0032% (0.04 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG3 LYS+ 38 30.62 +/- 1.04 0.000% * 0.0716% (0.80 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HG3 LYS+ 99 19.29 +/- 0.51 0.000% * 0.0042% (0.05 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 LYS+ 99 21.82 +/- 1.00 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 = 5.44, residual support = 208.4: * O T QD LYS+ 38 - HG3 LYS+ 38 2.39 +/- 0.14 99.815% * 97.6899% (1.00 10.00 5.44 208.43) = 100.000% kept T QD LYS+ 38 - HG3 LYS+ 99 7.80 +/- 0.48 0.091% * 0.1019% (0.10 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 LYS+ 99 8.52 +/- 0.96 0.063% * 0.0816% (0.08 10.00 0.02 1.34) = 0.000% QD LYS+ 102 - HG3 LYS+ 38 10.68 +/- 1.46 0.018% * 0.0782% (0.80 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 38 22.03 +/- 0.85 0.000% * 0.9018% (0.92 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 99 11.70 +/- 0.59 0.008% * 0.0091% (0.09 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 99 17.70 +/- 1.29 0.001% * 0.0941% (0.10 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG3 LYS+ 38 23.12 +/- 0.45 0.000% * 0.3332% (0.34 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 38 20.50 +/- 0.65 0.000% * 0.0876% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 38 21.74 +/- 0.64 0.000% * 0.0943% (0.97 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG3 LYS+ 99 18.74 +/- 0.92 0.000% * 0.0348% (0.04 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 99 14.36 +/- 0.95 0.002% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 38 22.47 +/- 0.95 0.000% * 0.0553% (0.57 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 38 32.24 +/- 1.13 0.000% * 0.3015% (0.31 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 99 19.83 +/- 0.95 0.000% * 0.0098% (0.10 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 99 24.08 +/- 0.77 0.000% * 0.0315% (0.03 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 38 30.39 +/- 0.79 0.000% * 0.0593% (0.61 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 99 23.74 +/- 0.55 0.000% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 38 30.36 +/- 0.84 0.000% * 0.0217% (0.22 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 99 24.05 +/- 0.64 0.000% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.73 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 = 0.999, support = 5.74, residual support = 208.3: * T HA LYS+ 38 - QD LYS+ 38 3.69 +/- 0.13 77.722% * 98.6212% (1.00 10.00 5.75 208.43) = 99.937% kept T HA GLU- 100 - QD LYS+ 38 4.67 +/- 0.56 21.841% * 0.2196% (0.22 10.00 0.02 0.02) = 0.063% T HD2 PRO 58 - QD LYS+ 65 10.63 +/- 1.02 0.191% * 0.0278% (0.03 10.00 0.02 0.02) = 0.000% T HD2 PRO 58 - HD2 LYS+ 74 11.11 +/- 0.38 0.107% * 0.0334% (0.03 10.00 0.02 0.02) = 0.000% T HA VAL 83 - HD2 LYS+ 74 13.28 +/- 0.82 0.042% * 0.0428% (0.04 10.00 0.02 0.02) = 0.000% T HA VAL 83 - QD LYS+ 38 19.80 +/- 0.56 0.003% * 0.1952% (0.20 10.00 0.02 0.02) = 0.000% T HA LYS+ 38 - HD2 LYS+ 74 20.37 +/- 0.32 0.003% * 0.2163% (0.22 10.00 0.02 0.02) = 0.000% T HA LYS+ 38 - QD LYS+ 65 20.03 +/- 0.81 0.003% * 0.1802% (0.18 10.00 0.02 0.02) = 0.000% HA VAL 24 - HD2 LYS+ 74 13.43 +/- 0.67 0.037% * 0.0140% (0.14 1.00 0.02 0.02) = 0.000% HA VAL 24 - QD LYS+ 38 19.62 +/- 0.38 0.004% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% T HA GLU- 100 - HD2 LYS+ 74 19.65 +/- 0.55 0.004% * 0.0481% (0.05 10.00 0.02 0.02) = 0.000% T HA GLU- 100 - QD LYS+ 65 19.89 +/- 0.69 0.003% * 0.0401% (0.04 10.00 0.02 0.02) = 0.000% T HD2 PRO 58 - QD LYS+ 38 27.52 +/- 0.36 0.000% * 0.1522% (0.15 10.00 0.02 0.02) = 0.000% T HA VAL 83 - QD LYS+ 65 22.30 +/- 0.75 0.002% * 0.0357% (0.04 10.00 0.02 0.02) = 0.000% HD2 PRO 58 - HD2 LYS+ 111 13.75 +/- 0.92 0.034% * 0.0011% (0.01 1.00 0.02 0.02) = 0.000% HA VAL 24 - QD LYS+ 65 21.44 +/- 0.80 0.002% * 0.0117% (0.12 1.00 0.02 0.02) = 0.000% T HA LYS+ 38 - HD2 LYS+ 111 29.56 +/- 0.68 0.000% * 0.0742% (0.08 10.00 0.02 0.02) = 0.000% T HA GLU- 100 - HD2 LYS+ 111 27.41 +/- 0.67 0.000% * 0.0165% (0.02 10.00 0.02 0.02) = 0.000% HA VAL 24 - HD2 LYS+ 111 28.45 +/- 0.57 0.000% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% HA VAL 83 - HD2 LYS+ 111 23.73 +/- 0.51 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 = 4.63, residual support = 208.4: * O HB2 LYS+ 38 - QD LYS+ 38 2.69 +/- 0.28 95.022% * 98.3042% (1.00 4.63 208.43) = 99.999% kept QG GLN 17 - QD LYS+ 65 5.54 +/- 1.38 4.869% * 0.0193% (0.05 0.02 0.02) = 0.001% QG GLN 17 - HD2 LYS+ 74 10.50 +/- 0.63 0.035% * 0.0232% (0.05 0.02 0.02) = 0.000% HB VAL 70 - QD LYS+ 38 13.03 +/- 0.58 0.009% * 0.0840% (0.20 0.02 0.02) = 0.000% HB VAL 70 - QD LYS+ 65 10.30 +/- 0.81 0.037% * 0.0153% (0.04 0.02 0.02) = 0.000% HG3 GLU- 29 - QD LYS+ 38 17.07 +/- 0.50 0.002% * 0.3082% (0.73 0.02 0.02) = 0.000% HB3 GLU- 29 - QD LYS+ 38 16.08 +/- 0.45 0.002% * 0.1448% (0.34 0.02 0.02) = 0.000% HB2 GLN 90 - HD2 LYS+ 74 14.02 +/- 1.00 0.006% * 0.0490% (0.12 0.02 0.02) = 0.000% QG GLN 17 - QD LYS+ 38 18.24 +/- 0.89 0.001% * 0.1058% (0.25 0.02 0.02) = 0.000% HB VAL 70 - HD2 LYS+ 74 13.72 +/- 0.68 0.006% * 0.0184% (0.04 0.02 0.02) = 0.000% HG3 GLU- 29 - HD2 LYS+ 74 17.57 +/- 0.65 0.001% * 0.0676% (0.16 0.02 0.02) = 0.000% HB2 GLU- 25 - QD LYS+ 38 20.59 +/- 0.47 0.001% * 0.1448% (0.34 0.02 0.02) = 0.000% HB3 GLU- 29 - HD2 LYS+ 74 16.27 +/- 0.72 0.002% * 0.0317% (0.07 0.02 0.02) = 0.000% HB2 GLU- 25 - HD2 LYS+ 74 17.12 +/- 0.49 0.002% * 0.0317% (0.07 0.02 0.02) = 0.000% HB2 LYS+ 38 - QD LYS+ 65 20.59 +/- 0.86 0.001% * 0.0775% (0.18 0.02 0.02) = 0.000% HB2 LYS+ 38 - HD2 LYS+ 74 22.53 +/- 0.26 0.000% * 0.0931% (0.22 0.02 0.02) = 0.000% HG3 GLU- 29 - QD LYS+ 65 22.12 +/- 1.11 0.000% * 0.0563% (0.13 0.02 0.02) = 0.000% HB2 GLN 90 - QD LYS+ 38 27.79 +/- 0.57 0.000% * 0.2233% (0.53 0.02 0.02) = 0.000% HB3 GLU- 29 - QD LYS+ 65 20.11 +/- 1.10 0.001% * 0.0264% (0.06 0.02 0.02) = 0.000% HB2 GLN 90 - HD2 LYS+ 111 19.26 +/- 1.04 0.001% * 0.0168% (0.04 0.02 0.02) = 0.000% HB2 GLN 90 - QD LYS+ 65 23.55 +/- 0.84 0.000% * 0.0408% (0.10 0.02 0.02) = 0.000% HB2 GLU- 25 - QD LYS+ 65 23.09 +/- 0.97 0.000% * 0.0264% (0.06 0.02 0.02) = 0.000% HB VAL 70 - HD2 LYS+ 111 23.00 +/- 0.81 0.000% * 0.0063% (0.01 0.02 0.02) = 0.000% QG GLN 17 - HD2 LYS+ 111 24.28 +/- 0.79 0.000% * 0.0080% (0.02 0.02 0.02) = 0.000% HB2 LYS+ 38 - HD2 LYS+ 111 31.29 +/- 0.73 0.000% * 0.0319% (0.08 0.02 0.02) = 0.000% HG3 GLU- 29 - HD2 LYS+ 111 33.90 +/- 0.47 0.000% * 0.0232% (0.05 0.02 0.02) = 0.000% HB3 GLU- 29 - HD2 LYS+ 111 32.93 +/- 0.76 0.000% * 0.0109% (0.03 0.02 0.02) = 0.000% HB2 GLU- 25 - HD2 LYS+ 111 33.80 +/- 0.53 0.000% * 0.0109% (0.03 0.02 0.02) = 0.000% Distance limit 4.04 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 = 208.4: * O T HB3 LYS+ 38 - QD LYS+ 38 2.27 +/- 0.26 99.678% * 98.4611% (1.00 10.00 4.63 208.43) = 100.000% kept QB LYS+ 33 - QD LYS+ 38 9.79 +/- 0.65 0.036% * 0.0405% (0.41 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QD LYS+ 65 8.61 +/- 1.07 0.055% * 0.0116% (0.12 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QD LYS+ 65 9.37 +/- 1.77 0.121% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% T QB LYS+ 106 - HD2 LYS+ 111 11.28 +/- 0.50 0.009% * 0.0449% (0.05 10.00 0.02 0.02) = 0.000% HB ILE 56 - HD2 LYS+ 74 10.73 +/- 0.50 0.012% * 0.0208% (0.21 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QD LYS+ 38 14.33 +/- 0.57 0.003% * 0.0931% (0.95 1.00 0.02 0.02) = 0.000% HB ILE 56 - HD2 LYS+ 111 9.69 +/- 0.79 0.022% * 0.0072% (0.07 1.00 0.02 2.29) = 0.000% T QB LYS+ 33 - HD2 LYS+ 74 15.01 +/- 0.33 0.001% * 0.0888% (0.09 10.00 0.02 0.02) = 0.000% HB3 GLN 30 - HD2 LYS+ 74 11.96 +/- 0.26 0.006% * 0.0204% (0.21 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HD2 LYS+ 74 12.34 +/- 0.72 0.005% * 0.0131% (0.13 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HD2 LYS+ 111 11.33 +/- 1.11 0.011% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HB ILE 103 - QD LYS+ 38 13.60 +/- 0.67 0.002% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HD2 LYS+ 74 12.63 +/- 0.45 0.004% * 0.0140% (0.14 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HD2 LYS+ 74 13.52 +/- 0.90 0.003% * 0.0180% (0.18 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QD LYS+ 38 16.74 +/- 0.54 0.001% * 0.0597% (0.61 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HD2 LYS+ 74 13.43 +/- 0.63 0.003% * 0.0122% (0.12 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 38 - QD LYS+ 65 20.89 +/- 0.79 0.000% * 0.1799% (0.18 10.00 0.02 0.02) = 0.000% HB ILE 56 - QD LYS+ 65 14.15 +/- 1.17 0.002% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HD2 LYS+ 74 13.73 +/- 1.09 0.003% * 0.0105% (0.11 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 38 - HD2 LYS+ 74 22.23 +/- 0.34 0.000% * 0.2159% (0.22 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QD LYS+ 38 16.35 +/- 0.49 0.001% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HD2 LYS+ 74 13.31 +/- 0.83 0.003% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QD LYS+ 38 16.34 +/- 1.38 0.001% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QD LYS+ 65 16.60 +/- 0.98 0.001% * 0.0170% (0.17 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QD LYS+ 65 15.74 +/- 0.85 0.001% * 0.0074% (0.08 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HD2 LYS+ 111 14.65 +/- 1.02 0.002% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QD LYS+ 65 16.97 +/- 0.65 0.001% * 0.0109% (0.11 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HD2 LYS+ 74 16.00 +/- 0.46 0.001% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD LYS+ 65 15.68 +/- 0.83 0.001% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD LYS+ 38 23.70 +/- 0.46 0.000% * 0.0557% (0.57 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HD2 LYS+ 111 14.23 +/- 0.76 0.002% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% HB ILE 56 - QD LYS+ 38 26.55 +/- 0.50 0.000% * 0.0950% (0.97 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HD2 LYS+ 111 14.72 +/- 1.81 0.002% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QD LYS+ 65 17.10 +/- 0.69 0.001% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QD LYS+ 38 26.02 +/- 0.47 0.000% * 0.0637% (0.65 1.00 0.02 0.02) = 0.000% HB ILE 103 - HD2 LYS+ 74 17.60 +/- 0.81 0.001% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 65 20.75 +/- 1.15 0.000% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 38 28.27 +/- 0.71 0.000% * 0.0822% (0.84 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HD2 LYS+ 74 18.19 +/- 0.75 0.001% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD LYS+ 38 26.58 +/- 0.71 0.000% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 38 - HD2 LYS+ 111 30.23 +/- 0.79 0.000% * 0.0741% (0.08 10.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD LYS+ 65 22.11 +/- 0.62 0.000% * 0.0102% (0.10 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HD2 LYS+ 111 19.06 +/- 1.31 0.000% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD LYS+ 65 23.32 +/- 0.84 0.000% * 0.0088% (0.09 1.00 0.02 0.02) = 0.000% HB ILE 103 - QD LYS+ 65 21.67 +/- 0.56 0.000% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% HB ILE 103 - HD2 LYS+ 111 19.62 +/- 0.69 0.000% * 0.0018% (0.02 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HD2 LYS+ 111 22.63 +/- 0.63 0.000% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD LYS+ 38 31.81 +/- 0.54 0.000% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HD2 LYS+ 111 27.79 +/- 0.54 0.000% * 0.0070% (0.07 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HD2 LYS+ 111 28.20 +/- 0.41 0.000% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HD2 LYS+ 111 26.13 +/- 1.71 0.000% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.01 A, kept. Peak 380 (1.32, 1.67, 29.90 ppm): 44 chemical-shift based assignments, quality = 0.982, support = 5.76, residual support = 210.5: * O T HG2 LYS+ 38 - QD LYS+ 38 2.37 +/- 0.15 69.541% * 91.2181% (1.00 10.00 5.75 208.43) = 98.075% kept O T HG2 LYS+ 111 - HD2 LYS+ 111 2.87 +/- 0.11 22.625% * 5.4974% (0.06 10.00 6.21 315.08) = 1.923% kept T HG2 LYS+ 99 - QD LYS+ 38 7.41 +/- 0.48 0.088% * 0.8941% (0.98 10.00 0.02 0.02) = 0.001% HB3 ASP- 44 - HD2 LYS+ 74 3.86 +/- 0.73 7.515% * 0.0068% (0.07 1.00 0.02 6.00) = 0.001% QG2 THR 77 - HD2 LYS+ 74 7.04 +/- 0.57 0.113% * 0.0090% (0.10 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 65 8.31 +/- 0.48 0.041% * 0.0075% (0.08 1.00 0.02 1.16) = 0.000% HB2 LEU 31 - QD LYS+ 38 12.00 +/- 0.35 0.004% * 0.0662% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HD2 LYS+ 74 9.00 +/- 0.64 0.026% * 0.0090% (0.10 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HD2 LYS+ 74 10.23 +/- 0.90 0.012% * 0.0113% (0.12 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 38 12.09 +/- 1.27 0.007% * 0.0141% (0.15 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HD2 LYS+ 74 17.60 +/- 0.49 0.000% * 0.1602% (0.18 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 99 - QD LYS+ 65 18.33 +/- 0.71 0.000% * 0.1633% (0.18 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 99 - HD2 LYS+ 74 19.36 +/- 0.70 0.000% * 0.1961% (0.21 10.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 65 11.37 +/- 0.72 0.006% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% QB ALA 88 - HD2 LYS+ 74 13.72 +/- 0.74 0.002% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 38 15.20 +/- 1.28 0.001% * 0.0203% (0.22 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 65 20.64 +/- 0.81 0.000% * 0.1334% (0.15 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 38 27.39 +/- 0.72 0.000% * 0.7304% (0.80 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - QD LYS+ 65 21.94 +/- 0.87 0.000% * 0.1666% (0.18 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - HD2 LYS+ 74 22.69 +/- 0.47 0.000% * 0.2000% (0.22 10.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 38 19.83 +/- 0.55 0.000% * 0.0762% (0.84 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HD2 LYS+ 74 15.30 +/- 0.49 0.001% * 0.0145% (0.16 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 65 12.91 +/- 1.10 0.003% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 38 18.87 +/- 0.68 0.000% * 0.0409% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 88 - HD2 LYS+ 111 14.38 +/- 0.76 0.002% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% HG LEU 98 - HD2 LYS+ 74 13.16 +/- 1.40 0.003% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 65 15.57 +/- 0.56 0.001% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 38 21.14 +/- 0.39 0.000% * 0.0409% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 38 22.04 +/- 0.50 0.000% * 0.0516% (0.57 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 38 20.60 +/- 0.37 0.000% * 0.0311% (0.34 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 99 - HD2 LYS+ 111 24.48 +/- 0.76 0.000% * 0.0673% (0.07 10.00 0.02 0.02) = 0.000% QG2 THR 77 - HD2 LYS+ 111 14.94 +/- 0.53 0.001% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 65 20.08 +/- 0.73 0.000% * 0.0121% (0.13 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 65 20.59 +/- 0.63 0.000% * 0.0139% (0.15 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HD2 LYS+ 111 16.45 +/- 0.81 0.001% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 65 19.82 +/- 0.65 0.000% * 0.0094% (0.10 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HD2 LYS+ 111 15.97 +/- 0.58 0.001% * 0.0023% (0.03 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 65 17.32 +/- 0.97 0.000% * 0.0026% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 124 - HD2 LYS+ 74 19.66 +/- 0.81 0.000% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - HD2 LYS+ 111 31.98 +/- 0.68 0.000% * 0.0687% (0.08 10.00 0.02 0.02) = 0.000% QB ALA 124 - HD2 LYS+ 111 19.71 +/- 1.05 0.000% * 0.0015% (0.02 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HD2 LYS+ 111 24.98 +/- 1.09 0.000% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% HG LEU 98 - HD2 LYS+ 111 20.39 +/- 1.18 0.000% * 0.0011% (0.01 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HD2 LYS+ 111 28.45 +/- 0.61 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 = 0.949, support = 5.39, residual support = 206.5: * O T HG3 LYS+ 38 - QD LYS+ 38 2.39 +/- 0.14 56.095% * 91.1914% (1.00 10.00 5.44 208.43) = 94.510% kept O T HG2 LYS+ 74 - HD2 LYS+ 74 2.51 +/- 0.23 43.556% * 6.8213% (0.07 10.00 4.54 173.63) = 5.489% kept T HG3 LYS+ 99 - QD LYS+ 38 7.80 +/- 0.48 0.050% * 0.3423% (0.38 10.00 0.02 0.02) = 0.000% QG2 THR 39 - QD LYS+ 38 7.33 +/- 0.31 0.069% * 0.0818% (0.90 1.00 0.02 15.95) = 0.000% QB ALA 34 - QD LYS+ 38 7.37 +/- 0.29 0.067% * 0.0730% (0.80 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HD2 LYS+ 74 7.18 +/- 1.09 0.089% * 0.0189% (0.21 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 65 11.80 +/- 1.61 0.006% * 0.0568% (0.06 10.00 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 38 11.84 +/- 0.94 0.004% * 0.0281% (0.31 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HD2 LYS+ 111 9.33 +/- 0.38 0.016% * 0.0065% (0.07 1.00 0.02 2.29) = 0.000% QG2 ILE 56 - QD LYS+ 65 10.96 +/- 0.63 0.006% * 0.0158% (0.17 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HD2 LYS+ 74 10.61 +/- 0.50 0.008% * 0.0113% (0.12 1.00 0.02 8.32) = 0.000% HG13 ILE 19 - QD LYS+ 65 11.06 +/- 0.78 0.006% * 0.0094% (0.10 1.00 0.02 0.02) = 0.000% QG2 THR 39 - QD LYS+ 65 11.95 +/- 0.69 0.004% * 0.0149% (0.16 1.00 0.02 0.02) = 0.000% QB ALA 91 - HD2 LYS+ 74 12.46 +/- 0.61 0.003% * 0.0179% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 34 - HD2 LYS+ 74 12.38 +/- 0.24 0.003% * 0.0160% (0.18 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 38 21.14 +/- 1.00 0.000% * 0.3111% (0.34 10.00 0.02 0.02) = 0.000% QG2 THR 23 - HD2 LYS+ 74 11.90 +/- 0.59 0.004% * 0.0090% (0.10 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD LYS+ 65 17.70 +/- 1.29 0.000% * 0.0625% (0.07 10.00 0.02 0.02) = 0.000% QB ALA 91 - HD2 LYS+ 111 12.52 +/- 1.15 0.004% * 0.0062% (0.07 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HD2 LYS+ 74 14.28 +/- 0.44 0.001% * 0.0179% (0.20 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 38 17.30 +/- 1.12 0.000% * 0.0516% (0.57 1.00 0.02 0.02) = 0.000% QB ALA 34 - QD LYS+ 65 13.76 +/- 0.65 0.002% * 0.0133% (0.15 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HD2 LYS+ 74 18.74 +/- 0.92 0.000% * 0.0751% (0.08 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - QD LYS+ 65 22.03 +/- 0.85 0.000% * 0.1666% (0.18 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HD2 LYS+ 74 23.12 +/- 0.45 0.000% * 0.2000% (0.22 10.00 0.02 0.02) = 0.000% HG LEU 71 - HD2 LYS+ 74 13.63 +/- 1.25 0.002% * 0.0062% (0.07 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - QD LYS+ 38 20.86 +/- 0.67 0.000% * 0.0863% (0.95 1.00 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 65 13.34 +/- 1.00 0.002% * 0.0051% (0.06 1.00 0.02 0.02) = 0.000% QG2 THR 23 - QD LYS+ 38 19.76 +/- 0.47 0.000% * 0.0409% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 91 - QD LYS+ 38 23.86 +/- 0.75 0.000% * 0.0818% (0.90 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HD2 LYS+ 111 20.52 +/- 0.78 0.000% * 0.0234% (0.03 10.00 0.02 0.02) = 0.000% QB ALA 91 - QD LYS+ 65 19.44 +/- 0.71 0.000% * 0.0149% (0.16 1.00 0.02 0.02) = 0.000% QG2 THR 23 - QD LYS+ 65 17.79 +/- 0.89 0.000% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HD2 LYS+ 111 24.08 +/- 0.77 0.000% * 0.0258% (0.03 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HD2 LYS+ 111 32.24 +/- 1.13 0.000% * 0.0686% (0.08 10.00 0.02 0.02) = 0.000% QB ALA 34 - HD2 LYS+ 111 22.43 +/- 0.49 0.000% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HD2 LYS+ 111 22.93 +/- 0.57 0.000% * 0.0062% (0.07 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HD2 LYS+ 111 26.39 +/- 0.48 0.000% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HD2 LYS+ 111 27.85 +/- 0.52 0.000% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% HG LEU 71 - HD2 LYS+ 111 27.72 +/- 0.99 0.000% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.61 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 = 35.3: * O T HB THR 39 - HA THR 39 3.03 +/- 0.11 93.464% * 98.6574% (1.00 10.00 3.00 35.31) = 99.993% kept HB3 SER 37 - HA THR 39 4.79 +/- 0.24 6.432% * 0.0952% (0.97 1.00 0.02 3.09) = 0.007% T HB THR 39 - HA ILE 103 12.50 +/- 0.33 0.020% * 0.3259% (0.33 10.00 0.02 0.02) = 0.000% QB SER 13 - HA THR 39 15.96 +/- 2.89 0.010% * 0.0984% (1.00 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA THR 39 12.15 +/- 0.44 0.023% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HB THR 118 - HA ILE 103 12.17 +/- 0.31 0.023% * 0.0211% (0.21 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HA ILE 103 14.47 +/- 0.59 0.008% * 0.0315% (0.32 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA ILE 103 14.52 +/- 0.47 0.008% * 0.0315% (0.32 1.00 0.02 0.02) = 0.000% HB THR 118 - HA THR 39 18.08 +/- 0.34 0.002% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HA ILE 103 18.27 +/- 0.82 0.002% * 0.0272% (0.28 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA THR 39 23.39 +/- 0.31 0.000% * 0.0952% (0.97 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HA ILE 103 23.96 +/- 0.31 0.000% * 0.1006% (0.10 10.00 0.02 0.02) = 0.000% HA GLN 30 - HA ILE 103 15.94 +/- 0.49 0.005% * 0.0081% (0.08 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HA THR 39 23.75 +/- 0.87 0.000% * 0.0824% (0.84 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HA THR 39 30.61 +/- 0.49 0.000% * 0.3045% (0.31 10.00 0.02 0.02) = 0.000% QB SER 13 - HA ILE 103 23.67 +/- 2.26 0.001% * 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 = 35.3: * O T QG2 THR 39 - HA THR 39 2.29 +/- 0.23 97.452% * 97.0314% (0.87 10.00 3.00 35.31) = 99.998% kept QB ALA 34 - HA THR 39 5.14 +/- 0.30 0.848% * 0.0934% (0.84 1.00 0.02 7.79) = 0.001% HG3 LYS+ 99 - HA THR 39 5.37 +/- 0.82 1.254% * 0.0382% (0.34 1.00 0.02 0.02) = 0.001% HG3 LYS+ 38 - HA THR 39 6.65 +/- 0.13 0.196% * 0.1116% (1.00 1.00 0.02 15.95) = 0.000% T QG2 THR 39 - HA ILE 103 10.85 +/- 0.43 0.013% * 0.3206% (0.29 10.00 0.02 0.02) = 0.000% HG LEU 71 - HA THR 39 7.78 +/- 1.13 0.104% * 0.0311% (0.28 1.00 0.02 0.02) = 0.000% QB ALA 34 - HA ILE 103 8.78 +/- 0.35 0.038% * 0.0309% (0.28 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA ILE 103 7.83 +/- 0.32 0.082% * 0.0126% (0.11 1.00 0.02 0.02) = 0.000% T QB ALA 91 - HA ILE 103 16.27 +/- 0.94 0.001% * 0.3206% (0.29 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA THR 39 13.75 +/- 1.05 0.003% * 0.0589% (0.53 1.00 0.02 0.02) = 0.000% T QG2 THR 23 - HA THR 39 19.78 +/- 0.49 0.000% * 0.5445% (0.49 10.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA ILE 103 13.80 +/- 0.95 0.003% * 0.0369% (0.33 1.00 0.02 0.02) = 0.000% T QB ALA 91 - HA THR 39 23.82 +/- 0.60 0.000% * 0.9703% (0.87 10.00 0.02 0.02) = 0.000% QG2 ILE 56 - HA ILE 103 14.10 +/- 0.80 0.002% * 0.0357% (0.32 1.00 0.02 0.02) = 0.000% T QG2 THR 23 - HA ILE 103 19.09 +/- 0.62 0.000% * 0.1799% (0.16 10.00 0.02 0.02) = 0.000% QG2 ILE 56 - HA THR 39 18.60 +/- 0.65 0.000% * 0.1080% (0.97 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA ILE 103 14.22 +/- 0.43 0.002% * 0.0103% (0.09 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA THR 39 18.16 +/- 1.35 0.001% * 0.0345% (0.31 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA ILE 103 16.17 +/- 1.08 0.001% * 0.0114% (0.10 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA ILE 103 18.09 +/- 1.03 0.000% * 0.0194% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.01 A, kept. Peak 386 (4.27, 3.86, 70.88 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 35.3: * O T HA THR 39 - HB THR 39 3.03 +/- 0.11 99.963% * 98.7925% (1.00 10.00 3.00 35.31) = 100.000% kept T HA ILE 103 - HB THR 39 12.50 +/- 0.33 0.021% * 0.7174% (0.73 10.00 0.02 0.02) = 0.000% HA MET 11 - HB THR 39 17.44 +/- 3.62 0.009% * 0.0481% (0.49 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB THR 39 15.65 +/- 0.44 0.005% * 0.0520% (0.53 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB THR 39 21.24 +/- 0.46 0.001% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HB THR 39 24.33 +/- 0.51 0.000% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% HA SER 85 - HB THR 39 24.10 +/- 0.52 0.000% * 0.0599% (0.61 1.00 0.02 0.02) = 0.000% HB THR 77 - HB THR 39 24.80 +/- 0.56 0.000% * 0.0599% (0.61 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB THR 39 30.77 +/- 0.55 0.000% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 387 (3.86, 3.86, 70.88 ppm): 1 diagonal assignment: * HB THR 39 - HB THR 39 (1.00) kept Peak 388 (1.26, 3.86, 70.88 ppm): 10 chemical-shift based assignments, quality = 0.865, support = 2.93, residual support = 33.2: * O T QG2 THR 39 - HB THR 39 2.16 +/- 0.02 90.766% * 50.3520% (0.87 10.00 2.95 35.31) = 92.519% kept T QB ALA 34 - HB THR 39 3.49 +/- 0.63 7.621% * 48.4853% (0.84 10.00 2.72 7.79) = 7.480% kept HG LEU 71 - HB THR 39 5.02 +/- 1.20 1.492% * 0.0161% (0.28 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HB THR 39 7.58 +/- 0.93 0.061% * 0.1980% (0.34 10.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HB THR 39 7.56 +/- 0.37 0.052% * 0.0579% (1.00 1.00 0.02 15.95) = 0.000% HG13 ILE 19 - HB THR 39 11.05 +/- 1.17 0.006% * 0.0305% (0.53 1.00 0.02 0.02) = 0.000% T QG2 THR 23 - HB THR 39 17.60 +/- 0.67 0.000% * 0.2825% (0.49 10.00 0.02 0.02) = 0.000% T QB ALA 91 - HB THR 39 23.12 +/- 0.72 0.000% * 0.5035% (0.87 10.00 0.02 0.02) = 0.000% QG2 ILE 56 - HB THR 39 18.01 +/- 0.83 0.000% * 0.0560% (0.97 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB THR 39 16.26 +/- 1.24 0.001% * 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 = 35.3: * O T HA THR 39 - QG2 THR 39 2.29 +/- 0.23 99.157% * 96.3159% (0.87 10.00 3.00 35.31) = 100.000% kept HA GLU- 79 - QG2 THR 23 6.45 +/- 0.42 0.243% * 0.0536% (0.48 1.00 0.02 0.02) = 0.000% HB THR 77 - QB ALA 91 6.07 +/- 0.64 0.394% * 0.0276% (0.25 1.00 0.02 0.02) = 0.000% T HA ILE 103 - QG2 THR 39 10.85 +/- 0.43 0.013% * 0.6994% (0.63 10.00 0.02 0.02) = 0.000% HA SER 85 - QB ALA 91 7.44 +/- 1.13 0.128% * 0.0276% (0.25 1.00 0.02 0.02) = 0.000% T HB THR 77 - QG2 THR 23 12.15 +/- 0.37 0.005% * 0.3278% (0.30 10.00 0.02 0.02) = 0.000% HA1 GLY 51 - QB ALA 91 9.88 +/- 0.94 0.024% * 0.0446% (0.40 1.00 0.02 0.02) = 0.000% T HA ILE 103 - QB ALA 91 16.27 +/- 0.94 0.001% * 0.3303% (0.30 10.00 0.02 0.02) = 0.000% HA GLU- 79 - QB ALA 91 12.17 +/- 0.71 0.006% * 0.0451% (0.41 1.00 0.02 0.02) = 0.000% HA ASP- 44 - QB ALA 91 10.94 +/- 0.46 0.010% * 0.0239% (0.22 1.00 0.02 0.02) = 0.000% HA MET 11 - QG2 THR 39 14.35 +/- 2.93 0.004% * 0.0469% (0.42 1.00 0.02 0.02) = 0.000% HA ASP- 44 - QG2 THR 39 13.17 +/- 0.31 0.004% * 0.0507% (0.46 1.00 0.02 0.02) = 0.000% T HA THR 39 - QG2 THR 23 19.78 +/- 0.49 0.000% * 0.5405% (0.49 10.00 0.02 0.02) = 0.000% T HA ILE 103 - QG2 THR 23 19.09 +/- 0.62 0.000% * 0.3925% (0.35 10.00 0.02 0.02) = 0.000% HA ALA 57 - QB ALA 91 12.92 +/- 0.60 0.004% * 0.0348% (0.31 1.00 0.02 0.02) = 0.000% HA SER 85 - QG2 THR 23 14.17 +/- 0.43 0.002% * 0.0328% (0.30 1.00 0.02 0.02) = 0.000% HA ASP- 44 - QG2 THR 23 14.19 +/- 0.41 0.002% * 0.0284% (0.26 1.00 0.02 0.02) = 0.000% HA ALA 57 - QG2 THR 39 17.28 +/- 0.40 0.001% * 0.0736% (0.66 1.00 0.02 0.02) = 0.000% T HA THR 39 - QB ALA 91 23.82 +/- 0.60 0.000% * 0.4548% (0.41 10.00 0.02 0.02) = 0.000% HA ALA 57 - QG2 THR 23 17.72 +/- 0.50 0.001% * 0.0413% (0.37 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QG2 THR 39 21.25 +/- 0.67 0.000% * 0.0955% (0.86 1.00 0.02 0.02) = 0.000% HA SER 85 - QG2 THR 39 21.07 +/- 0.59 0.000% * 0.0584% (0.53 1.00 0.02 0.02) = 0.000% HB THR 77 - QG2 THR 39 21.31 +/- 0.42 0.000% * 0.0584% (0.53 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QG2 THR 23 20.70 +/- 0.40 0.000% * 0.0530% (0.48 1.00 0.02 0.02) = 0.000% HA MET 11 - QG2 THR 23 21.14 +/- 2.13 0.000% * 0.0263% (0.24 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QG2 THR 39 25.53 +/- 0.45 0.000% * 0.0944% (0.85 1.00 0.02 0.02) = 0.000% HA MET 11 - QB ALA 91 33.01 +/- 1.62 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 = 2.95, residual support = 35.3: * O T HB THR 39 - QG2 THR 39 2.16 +/- 0.02 93.450% * 97.9974% (0.87 10.00 2.95 35.31) = 99.994% kept HB3 SER 37 - QG2 THR 39 3.99 +/- 0.49 5.124% * 0.0946% (0.84 1.00 0.02 3.09) = 0.005% HA ILE 89 - QB ALA 91 4.66 +/- 0.62 1.302% * 0.0447% (0.40 1.00 0.02 7.81) = 0.001% HB3 SER 82 - QG2 THR 23 8.43 +/- 0.83 0.031% * 0.0459% (0.41 1.00 0.02 0.02) = 0.000% QB SER 13 - QG2 THR 39 11.32 +/- 2.28 0.013% * 0.0978% (0.87 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - QB ALA 91 8.11 +/- 0.92 0.048% * 0.0143% (0.13 1.00 0.02 0.02) = 0.000% HA GLN 30 - QG2 THR 39 9.28 +/- 0.67 0.016% * 0.0244% (0.22 1.00 0.02 0.02) = 0.000% T HB THR 39 - QG2 THR 23 17.60 +/- 0.67 0.000% * 0.5499% (0.49 10.00 0.02 0.02) = 0.000% HA GLN 30 - QG2 THR 23 10.33 +/- 0.55 0.008% * 0.0137% (0.12 1.00 0.02 0.02) = 0.000% HB3 SER 82 - QB ALA 91 12.82 +/- 0.75 0.002% * 0.0387% (0.34 1.00 0.02 0.02) = 0.000% HB THR 118 - QG2 THR 39 14.88 +/- 0.38 0.001% * 0.0634% (0.56 1.00 0.02 0.02) = 0.000% HA ILE 89 - QG2 THR 23 15.08 +/- 0.42 0.001% * 0.0531% (0.47 1.00 0.02 0.02) = 0.000% T HB THR 39 - QB ALA 91 23.12 +/- 0.72 0.000% * 0.4628% (0.41 10.00 0.02 0.02) = 0.000% HB THR 118 - QB ALA 91 14.89 +/- 0.84 0.001% * 0.0299% (0.26 1.00 0.02 0.02) = 0.000% QB SER 13 - QG2 THR 23 16.84 +/- 1.42 0.000% * 0.0549% (0.49 1.00 0.02 0.02) = 0.000% HA ILE 89 - QG2 THR 39 19.38 +/- 0.41 0.000% * 0.0946% (0.84 1.00 0.02 0.02) = 0.000% HB3 SER 37 - QG2 THR 23 17.72 +/- 0.71 0.000% * 0.0531% (0.47 1.00 0.02 0.02) = 0.000% HB3 SER 82 - QG2 THR 39 19.70 +/- 1.02 0.000% * 0.0819% (0.72 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - QG2 THR 23 20.09 +/- 0.49 0.000% * 0.0170% (0.15 1.00 0.02 0.02) = 0.000% HB THR 118 - QG2 THR 23 22.76 +/- 0.50 0.000% * 0.0356% (0.31 1.00 0.02 0.02) = 0.000% HB3 SER 37 - QB ALA 91 24.83 +/- 0.58 0.000% * 0.0447% (0.40 1.00 0.02 0.02) = 0.000% QB SER 13 - QB ALA 91 26.06 +/- 1.18 0.000% * 0.0462% (0.41 1.00 0.02 0.02) = 0.000% HA GLN 30 - QB ALA 91 21.00 +/- 0.47 0.000% * 0.0115% (0.10 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - QG2 THR 39 24.63 +/- 0.54 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 = 5.03, residual support = 97.0: * O T HB2 LEU 40 - HA LEU 40 2.69 +/- 0.26 95.598% * 97.9662% (1.00 10.00 5.03 97.02) = 99.998% kept HB3 GLU- 14 - HA GLU- 15 4.92 +/- 0.61 4.043% * 0.0386% (0.39 1.00 0.02 1.56) = 0.002% T HB2 LEU 40 - HA ASN 35 9.62 +/- 0.28 0.051% * 0.3673% (0.37 10.00 0.02 0.02) = 0.000% T HB2 LEU 67 - HA LEU 40 9.12 +/- 1.15 0.087% * 0.1512% (0.15 10.00 0.02 0.02) = 0.000% T HB2 LEU 67 - HA GLU- 15 9.93 +/- 1.03 0.059% * 0.1222% (0.12 10.00 0.02 0.02) = 0.000% T HB2 LEU 40 - HA GLU- 15 13.62 +/- 1.29 0.009% * 0.7922% (0.81 10.00 0.02 0.02) = 0.000% HB VAL 18 - HA GLU- 15 8.62 +/- 0.34 0.102% * 0.0270% (0.28 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HA LEU 40 11.71 +/- 0.31 0.017% * 0.0784% (0.80 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HA GLU- 15 12.61 +/- 1.53 0.012% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HB VAL 18 - HA LEU 40 13.26 +/- 1.26 0.009% * 0.0334% (0.34 1.00 0.02 0.02) = 0.000% T HB2 LEU 67 - HA ASN 35 15.30 +/- 0.85 0.003% * 0.0567% (0.06 10.00 0.02 0.02) = 0.000% HB3 MET 96 - HA ASN 35 14.97 +/- 0.43 0.004% * 0.0294% (0.30 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HA LEU 40 17.74 +/- 1.35 0.001% * 0.0477% (0.49 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HA GLU- 15 18.95 +/- 0.55 0.001% * 0.0634% (0.65 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HA LEU 40 22.78 +/- 3.90 0.001% * 0.0302% (0.31 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HA ASN 35 18.24 +/- 1.71 0.001% * 0.0179% (0.18 1.00 0.02 0.02) = 0.000% HB VAL 18 - HA ASN 35 17.23 +/- 0.98 0.002% * 0.0125% (0.13 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HA ASN 35 22.22 +/- 4.42 0.001% * 0.0113% (0.12 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA GLU- 15 25.32 +/- 0.83 0.000% * 0.0481% (0.49 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA LEU 40 26.61 +/- 0.64 0.000% * 0.0594% (0.61 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA ASN 35 31.76 +/- 0.65 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 = 0.924, support = 5.06, residual support = 97.0: * O T HB3 LEU 40 - HA LEU 40 2.68 +/- 0.36 72.777% * 70.6117% (1.00 10.00 5.03 97.02) = 87.838% kept O T HG LEU 40 - HA LEU 40 3.23 +/- 0.31 26.849% * 26.5014% (0.38 10.00 5.21 97.02) = 12.162% kept T HB3 LEU 40 - HA ASN 35 9.65 +/- 0.43 0.036% * 0.2647% (0.37 10.00 0.02 0.02) = 0.000% T HB3 LEU 40 - HA GLU- 15 13.50 +/- 1.46 0.008% * 0.5710% (0.81 10.00 0.02 0.02) = 0.000% HG LEU 67 - HA GLU- 15 10.60 +/- 2.63 0.146% * 0.0278% (0.39 1.00 0.02 0.02) = 0.000% T HG LEU 40 - HA ASN 35 10.34 +/- 0.57 0.023% * 0.0994% (0.14 10.00 0.02 0.02) = 0.000% HG LEU 67 - HA LEU 40 9.66 +/- 1.39 0.057% * 0.0344% (0.49 1.00 0.02 0.02) = 0.000% T HG LEU 115 - HA LEU 40 18.77 +/- 1.10 0.001% * 0.6518% (0.92 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA GLU- 15 10.20 +/- 1.04 0.029% * 0.0127% (0.18 1.00 0.02 0.02) = 0.000% T HB3 LEU 115 - HA LEU 40 17.42 +/- 0.80 0.001% * 0.2650% (0.38 10.00 0.02 0.02) = 0.000% QB ALA 120 - HA LEU 40 14.04 +/- 0.54 0.004% * 0.0652% (0.92 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA GLU- 15 11.12 +/- 0.34 0.017% * 0.0159% (0.22 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA GLU- 15 12.59 +/- 0.87 0.009% * 0.0300% (0.43 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA LEU 40 12.46 +/- 2.08 0.015% * 0.0124% (0.18 1.00 0.02 0.02) = 0.000% HG LEU 40 - HA GLU- 15 13.89 +/- 1.31 0.004% * 0.0214% (0.30 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LEU 40 15.73 +/- 0.70 0.002% * 0.0372% (0.53 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LEU 40 13.89 +/- 0.28 0.004% * 0.0196% (0.28 1.00 0.02 0.02) = 0.000% T HB3 LEU 115 - HA GLU- 15 21.31 +/- 0.92 0.000% * 0.2143% (0.30 10.00 0.02 0.02) = 0.000% QG2 THR 26 - HA ASN 35 12.65 +/- 0.24 0.008% * 0.0074% (0.10 1.00 0.02 0.02) = 0.000% QB ALA 120 - HA GLU- 15 19.00 +/- 0.76 0.001% * 0.0527% (0.75 1.00 0.02 0.02) = 0.000% T HG LEU 115 - HA ASN 35 25.37 +/- 1.15 0.000% * 0.2444% (0.35 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA LEU 40 16.14 +/- 0.86 0.002% * 0.0157% (0.22 1.00 0.02 0.02) = 0.000% HG LEU 67 - HA ASN 35 15.89 +/- 1.14 0.002% * 0.0129% (0.18 1.00 0.02 0.02) = 0.000% T HB3 LEU 115 - HA ASN 35 23.76 +/- 0.97 0.000% * 0.0994% (0.14 10.00 0.02 0.02) = 0.000% HG LEU 115 - HA GLU- 15 22.23 +/- 1.47 0.000% * 0.0527% (0.75 1.00 0.02 0.02) = 0.000% QB ALA 120 - HA ASN 35 20.12 +/- 0.60 0.000% * 0.0244% (0.35 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA ASN 35 18.39 +/- 0.44 0.001% * 0.0139% (0.20 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA GLU- 15 21.02 +/- 2.46 0.000% * 0.0100% (0.14 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA ASN 35 19.46 +/- 2.01 0.001% * 0.0046% (0.07 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA ASN 35 21.43 +/- 0.97 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 = 5.03, residual support = 97.0: * O T HA LEU 40 - HB2 LEU 40 2.69 +/- 0.26 88.127% * 98.0349% (1.00 10.00 5.03 97.02) = 99.996% kept HA LYS+ 99 - HB2 LEU 40 3.97 +/- 0.50 11.096% * 0.0244% (0.25 1.00 0.02 15.40) = 0.003% T HA ASN 35 - HB2 LEU 40 9.62 +/- 0.28 0.047% * 0.3679% (0.38 10.00 0.02 0.02) = 0.000% T HA GLU- 15 - HB2 LEU 40 13.62 +/- 1.29 0.008% * 0.9274% (0.95 10.00 0.02 0.02) = 0.000% T HA LEU 40 - HB2 LEU 67 9.12 +/- 1.15 0.081% * 0.0904% (0.09 10.00 0.02 0.02) = 0.000% T HA GLU- 15 - HB2 LEU 67 9.93 +/- 1.03 0.053% * 0.0855% (0.09 10.00 0.02 0.02) = 0.000% HA LEU 123 - HB2 LEU 40 10.96 +/- 1.14 0.024% * 0.0516% (0.53 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB2 LEU 67 7.62 +/- 1.21 0.368% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HA SER 37 - HB2 LEU 40 10.49 +/- 0.13 0.028% * 0.0368% (0.38 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB2 LEU 67 8.64 +/- 0.75 0.098% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB2 LEU 40 13.73 +/- 1.00 0.007% * 0.0368% (0.38 1.00 0.02 0.02) = 0.000% T HA ASN 35 - HB2 LEU 67 15.30 +/- 0.85 0.003% * 0.0339% (0.03 10.00 0.02 0.02) = 0.000% HA SER 13 - HB2 LEU 40 18.90 +/- 2.04 0.001% * 0.0927% (0.95 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB2 LEU 67 12.28 +/- 0.87 0.012% * 0.0087% (0.09 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB2 LEU 40 18.34 +/- 0.59 0.001% * 0.0946% (0.97 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB2 LEU 67 10.65 +/- 1.14 0.032% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB2 LEU 40 19.21 +/- 0.86 0.001% * 0.0403% (0.41 1.00 0.02 0.02) = 0.000% HA THR 46 - HB2 LEU 40 20.45 +/- 0.41 0.001% * 0.0440% (0.45 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 LEU 67 15.94 +/- 1.38 0.003% * 0.0085% (0.09 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB2 LEU 67 14.91 +/- 1.00 0.004% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% HA SER 37 - HB2 LEU 67 15.12 +/- 0.90 0.003% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HA THR 46 - HB2 LEU 67 17.30 +/- 0.97 0.002% * 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 = 0.992, support = 4.0, residual support = 96.9: * O T HB3 LEU 40 - HB2 LEU 40 1.75 +/- 0.00 81.842% * 89.9927% (1.00 10.00 4.00 97.02) = 98.827% kept O HG LEU 40 - HB2 LEU 40 2.56 +/- 0.24 9.765% * 8.0649% (0.38 1.00 4.78 97.02) = 1.057% kept O HG LEU 67 - HB2 LEU 67 2.61 +/- 0.20 8.275% * 1.0471% (0.04 1.00 5.19 60.24) = 0.116% T HB3 LEU 40 - HB2 LEU 67 7.28 +/- 1.63 0.039% * 0.0830% (0.09 10.00 0.02 0.02) = 0.000% HG LEU 67 - HB2 LEU 40 7.75 +/- 1.74 0.024% * 0.0438% (0.49 1.00 0.02 0.02) = 0.000% T HG LEU 40 - HB2 LEU 67 7.01 +/- 1.26 0.032% * 0.0311% (0.03 10.00 0.02 0.02) = 0.000% QB ALA 120 - HB2 LEU 40 12.56 +/- 0.57 0.001% * 0.0831% (0.92 1.00 0.02 0.02) = 0.000% T HB3 LEU 115 - HB2 LEU 40 16.71 +/- 0.78 0.000% * 0.3378% (0.38 10.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB2 LEU 40 11.28 +/- 2.12 0.002% * 0.0158% (0.18 1.00 0.02 0.02) = 0.000% T HG LEU 115 - HB2 LEU 67 14.31 +/- 1.58 0.000% * 0.0766% (0.09 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB2 LEU 67 7.88 +/- 1.00 0.014% * 0.0018% (0.02 1.00 0.02 0.02) = 0.000% T HB3 LEU 115 - HB2 LEU 67 13.61 +/- 1.07 0.000% * 0.0311% (0.03 10.00 0.02 0.02) = 0.000% QB ALA 120 - HB2 LEU 67 11.03 +/- 0.71 0.001% * 0.0077% (0.09 1.00 0.02 0.02) = 0.000% HG LEU 115 - HB2 LEU 40 17.83 +/- 1.07 0.000% * 0.0831% (0.92 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HB2 LEU 40 16.26 +/- 0.89 0.000% * 0.0473% (0.53 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LEU 40 15.14 +/- 0.44 0.000% * 0.0250% (0.28 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB2 LEU 40 14.87 +/- 1.06 0.000% * 0.0200% (0.22 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB2 LEU 67 11.51 +/- 2.40 0.002% * 0.0015% (0.02 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HB2 LEU 67 12.93 +/- 1.24 0.001% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LEU 67 14.72 +/- 0.51 0.000% * 0.0023% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 398 (4.40, 1.48, 42.31 ppm): 22 chemical-shift based assignments, quality = 0.997, support = 5.02, residual support = 96.7: * O T HA LEU 40 - HB3 LEU 40 2.68 +/- 0.36 76.617% * 96.8496% (1.00 10.00 5.03 97.02) = 99.708% kept HA LYS+ 99 - HB3 LEU 40 3.87 +/- 1.25 18.607% * 1.1662% (0.25 1.00 0.97 15.40) = 0.292% HA ILE 56 - HB3 LEU 115 4.67 +/- 0.88 4.513% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% T HA ASN 35 - HB3 LEU 40 9.65 +/- 0.43 0.045% * 0.3635% (0.38 10.00 0.02 0.02) = 0.000% T HA GLU- 15 - HB3 LEU 40 13.50 +/- 1.46 0.012% * 0.9162% (0.95 10.00 0.02 0.02) = 0.000% HA LEU 123 - HB3 LEU 40 11.06 +/- 1.34 0.038% * 0.0510% (0.53 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB3 LEU 115 8.72 +/- 0.53 0.096% * 0.0110% (0.11 1.00 0.02 0.02) = 0.000% HA SER 37 - HB3 LEU 40 10.78 +/- 0.14 0.026% * 0.0363% (0.38 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB3 LEU 40 13.48 +/- 1.29 0.011% * 0.0363% (0.38 1.00 0.02 0.02) = 0.000% T HA LEU 40 - HB3 LEU 115 17.42 +/- 0.80 0.002% * 0.1136% (0.12 10.00 0.02 0.02) = 0.000% HA PRO 58 - HB3 LEU 40 18.00 +/- 1.03 0.002% * 0.0935% (0.97 1.00 0.02 0.02) = 0.000% HA SER 13 - HB3 LEU 40 18.89 +/- 2.15 0.001% * 0.0916% (0.95 1.00 0.02 0.02) = 0.000% HA THR 46 - HB3 LEU 115 11.69 +/- 0.72 0.016% * 0.0051% (0.05 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB3 LEU 115 13.30 +/- 0.76 0.008% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% T HA GLU- 15 - HB3 LEU 115 21.31 +/- 0.92 0.000% * 0.1075% (0.11 10.00 0.02 0.02) = 0.000% HA ILE 56 - HB3 LEU 40 18.82 +/- 1.01 0.001% * 0.0398% (0.41 1.00 0.02 0.02) = 0.000% HA THR 46 - HB3 LEU 40 19.97 +/- 0.55 0.001% * 0.0434% (0.45 1.00 0.02 0.02) = 0.000% T HA ASN 35 - HB3 LEU 115 23.76 +/- 0.97 0.000% * 0.0426% (0.04 10.00 0.02 0.02) = 0.000% HA GLN 17 - HB3 LEU 115 16.48 +/- 0.79 0.002% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB3 LEU 115 17.53 +/- 0.68 0.001% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% HA SER 13 - HB3 LEU 115 27.80 +/- 1.15 0.000% * 0.0107% (0.11 1.00 0.02 0.02) = 0.000% HA SER 37 - HB3 LEU 115 26.42 +/- 0.86 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 = 4.0, residual support = 97.0: * O T HB2 LEU 40 - HB3 LEU 40 1.75 +/- 0.00 99.944% * 99.4293% (1.00 10.00 4.00 97.02) = 100.000% kept T HB2 LEU 67 - HB3 LEU 40 7.28 +/- 1.63 0.051% * 0.1534% (0.15 10.00 0.02 0.02) = 0.000% HB3 MET 96 - HB3 LEU 40 12.53 +/- 0.48 0.001% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HB VAL 18 - HB3 LEU 40 12.61 +/- 1.83 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% T HB2 LEU 40 - HB3 LEU 115 16.71 +/- 0.78 0.000% * 0.1167% (0.12 10.00 0.02 0.02) = 0.000% HB3 MET 96 - HB3 LEU 115 12.08 +/- 0.93 0.001% * 0.0093% (0.09 1.00 0.02 0.02) = 0.000% T HB2 LEU 67 - HB3 LEU 115 13.61 +/- 1.07 0.001% * 0.0180% (0.02 10.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HB3 LEU 115 11.83 +/- 0.68 0.001% * 0.0071% (0.07 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HB3 LEU 40 17.48 +/- 1.64 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% HB VAL 18 - HB3 LEU 115 14.01 +/- 0.97 0.000% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HB3 LEU 40 22.45 +/- 3.97 0.000% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HB3 LEU 40 25.78 +/- 0.84 0.000% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HB3 LEU 115 25.49 +/- 1.44 0.000% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HB3 LEU 115 33.02 +/- 2.28 0.000% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 400 (1.48, 1.48, 42.31 ppm): 2 diagonal assignments: * HB3 LEU 40 - HB3 LEU 40 (1.00) kept HB3 LEU 115 - HB3 LEU 115 (0.04) kept Peak 401 (4.88, 4.88, 60.22 ppm): 1 diagonal assignment: * HA VAL 41 - HA VAL 41 (1.00) kept Peak 402 (1.84, 4.88, 60.22 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 4.0, residual support = 71.0: * O T HB VAL 41 - HA VAL 41 2.53 +/- 0.37 99.739% * 99.0830% (0.69 10.00 4.00 70.98) = 100.000% kept HG12 ILE 103 - HA VAL 41 9.24 +/- 0.47 0.052% * 0.1205% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA VAL 41 8.10 +/- 0.32 0.122% * 0.0445% (0.31 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HA VAL 41 10.89 +/- 0.38 0.023% * 0.0702% (0.49 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA VAL 41 11.56 +/- 0.29 0.015% * 0.0702% (0.49 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA VAL 41 12.23 +/- 1.22 0.013% * 0.0759% (0.53 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA VAL 41 11.49 +/- 0.29 0.015% * 0.0593% (0.41 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA VAL 41 11.54 +/- 0.53 0.016% * 0.0253% (0.18 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA VAL 41 15.80 +/- 1.21 0.003% * 0.1430% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HA VAL 41 23.29 +/- 0.50 0.000% * 0.1430% (0.99 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA VAL 41 18.94 +/- 0.45 0.001% * 0.0360% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA VAL 41 18.92 +/- 0.47 0.001% * 0.0285% (0.20 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA VAL 41 20.38 +/- 0.72 0.001% * 0.0360% (0.25 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA VAL 41 23.45 +/- 0.56 0.000% * 0.0647% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.06 A, kept. Peak 403 (0.76, 4.88, 60.22 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.95, residual support = 71.0: * O T QG1 VAL 41 - HA VAL 41 2.86 +/- 0.29 82.267% * 98.7361% (1.00 10.00 3.95 70.98) = 99.987% kept QD2 LEU 73 - HA VAL 41 4.20 +/- 0.65 13.703% * 0.0443% (0.45 1.00 0.02 0.35) = 0.007% QG1 VAL 43 - HA VAL 41 4.94 +/- 0.24 3.448% * 0.0934% (0.95 1.00 0.02 1.77) = 0.004% T QG2 VAL 18 - HA VAL 41 8.53 +/- 0.67 0.154% * 0.7546% (0.76 10.00 0.02 0.02) = 0.001% T QD2 LEU 104 - HA VAL 41 8.54 +/- 0.63 0.119% * 0.1954% (0.20 10.00 0.02 0.02) = 0.000% HG LEU 31 - HA VAL 41 8.56 +/- 1.08 0.168% * 0.0599% (0.61 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HA VAL 41 8.65 +/- 0.91 0.129% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HA VAL 41 13.67 +/- 0.38 0.008% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HA VAL 41 14.96 +/- 0.39 0.005% * 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 = 3.9, residual support = 71.0: * O T QG2 VAL 41 - HA VAL 41 2.56 +/- 0.25 96.546% * 99.7508% (1.00 10.00 3.90 70.98) = 99.997% kept QD2 LEU 98 - HA VAL 41 4.64 +/- 0.44 3.253% * 0.0944% (0.95 1.00 0.02 23.96) = 0.003% QD2 LEU 63 - HA VAL 41 7.91 +/- 1.21 0.190% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - HA VAL 41 12.82 +/- 1.61 0.011% * 0.0944% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 405 (4.88, 1.84, 34.57 ppm): 3 chemical-shift based assignments, quality = 0.687, support = 4.0, residual support = 71.0: * O T HA VAL 41 - HB VAL 41 2.53 +/- 0.37 99.983% * 99.8595% (0.69 10.00 4.00 70.98) = 100.000% kept HA HIS 122 - HB VAL 41 12.78 +/- 1.00 0.010% * 0.0800% (0.55 1.00 0.02 0.02) = 0.000% HA PHE 45 - HB VAL 41 13.27 +/- 0.34 0.007% * 0.0606% (0.42 1.00 0.02 0.02) = 0.000% Distance limit 3.88 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 = 3.66, residual support = 71.0: * O T QG1 VAL 41 - HB VAL 41 2.14 +/- 0.01 95.802% * 98.7361% (0.69 10.00 3.66 70.98) = 99.997% kept QG1 VAL 43 - HB VAL 41 4.53 +/- 0.52 1.495% * 0.0934% (0.65 1.00 0.02 1.77) = 0.001% QD2 LEU 73 - HB VAL 41 4.50 +/- 1.10 2.441% * 0.0443% (0.31 1.00 0.02 0.35) = 0.001% HG LEU 31 - HB VAL 41 6.86 +/- 1.03 0.177% * 0.0599% (0.42 1.00 0.02 0.02) = 0.000% T QD2 LEU 104 - HB VAL 41 8.39 +/- 1.34 0.054% * 0.1954% (0.14 10.00 0.02 0.02) = 0.000% T QG2 VAL 18 - HB VAL 41 9.94 +/- 0.85 0.011% * 0.7546% (0.52 10.00 0.02 0.02) = 0.000% QD1 ILE 19 - HB VAL 41 9.07 +/- 0.78 0.019% * 0.0305% (0.21 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HB VAL 41 14.09 +/- 0.40 0.001% * 0.0639% (0.44 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HB VAL 41 16.03 +/- 0.56 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 = 3.95, residual support = 70.3: * O T QG2 VAL 41 - HB VAL 41 2.12 +/- 0.02 84.753% * 91.8709% (0.69 10.00 3.98 70.98) = 98.462% kept QD2 LEU 98 - HB VAL 41 3.51 +/- 0.94 15.229% * 7.9865% (0.65 1.00 1.84 23.96) = 1.538% kept QD2 LEU 63 - HB VAL 41 9.50 +/- 1.15 0.014% * 0.0557% (0.42 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - HB VAL 41 12.06 +/- 1.57 0.004% * 0.0869% (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 = 3.9, residual support = 71.0: * O T HA VAL 41 - QG2 VAL 41 2.56 +/- 0.25 99.942% * 99.8595% (1.00 10.00 3.90 70.98) = 100.000% kept HA PHE 45 - QG2 VAL 41 9.73 +/- 0.40 0.042% * 0.0606% (0.61 1.00 0.02 0.02) = 0.000% HA HIS 122 - QG2 VAL 41 11.26 +/- 0.73 0.017% * 0.0800% (0.80 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 = 3.98, residual support = 71.0: * O T HB VAL 41 - QG2 VAL 41 2.12 +/- 0.02 99.629% * 99.0830% (0.69 10.00 3.98 70.98) = 100.000% kept HG12 ILE 103 - QG2 VAL 41 6.44 +/- 0.60 0.152% * 0.1205% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QG2 VAL 41 6.36 +/- 0.43 0.155% * 0.0445% (0.31 1.00 0.02 0.02) = 0.000% HB ILE 103 - QG2 VAL 41 8.57 +/- 0.42 0.024% * 0.0702% (0.49 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QG2 VAL 41 10.15 +/- 0.41 0.009% * 0.0593% (0.41 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QG2 VAL 41 8.96 +/- 0.56 0.019% * 0.0253% (0.18 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QG2 VAL 41 10.91 +/- 0.37 0.005% * 0.0702% (0.49 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QG2 VAL 41 12.65 +/- 1.08 0.003% * 0.0759% (0.53 1.00 0.02 0.02) = 0.000% HG LEU 123 - QG2 VAL 41 15.14 +/- 0.93 0.001% * 0.1430% (0.99 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QG2 VAL 41 13.80 +/- 0.48 0.001% * 0.0285% (0.20 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QG2 VAL 41 15.13 +/- 0.71 0.001% * 0.0360% (0.25 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QG2 VAL 41 19.00 +/- 0.46 0.000% * 0.1430% (0.99 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QG2 VAL 41 15.38 +/- 0.37 0.001% * 0.0360% (0.25 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG2 VAL 41 19.54 +/- 0.57 0.000% * 0.0647% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.00 A, kept. Peak 411 (0.76, 0.55, 21.65 ppm): 9 chemical-shift based assignments, quality = 0.99, support = 3.59, residual support = 68.4: * O T QG1 VAL 41 - QG2 VAL 41 2.08 +/- 0.05 55.687% * 89.5298% (1.00 10.00 3.67 70.98) = 96.298% kept QG1 VAL 43 - QG2 VAL 41 2.57 +/- 0.39 19.496% * 7.7123% (0.95 1.00 1.82 1.77) = 2.904% kept QD2 LEU 73 - QG2 VAL 41 2.89 +/- 0.86 23.745% * 1.7367% (0.45 1.00 0.87 0.35) = 0.797% HG LEU 31 - QG2 VAL 41 4.68 +/- 0.83 0.976% * 0.0543% (0.61 1.00 0.02 0.02) = 0.001% T QG2 VAL 18 - QG2 VAL 41 7.76 +/- 0.44 0.021% * 0.6842% (0.76 10.00 0.02 0.02) = 0.000% T QD2 LEU 104 - QG2 VAL 41 7.44 +/- 0.64 0.033% * 0.1772% (0.20 10.00 0.02 0.02) = 0.000% QD1 ILE 19 - QG2 VAL 41 7.21 +/- 0.54 0.038% * 0.0276% (0.31 1.00 0.02 0.02) = 0.000% QG2 THR 46 - QG2 VAL 41 10.68 +/- 0.44 0.003% * 0.0579% (0.65 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - QG2 VAL 41 12.77 +/- 0.39 0.001% * 0.0199% (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 = 4.13, residual support = 86.1: * O T HB VAL 42 - HA VAL 42 2.90 +/- 0.17 94.891% * 97.8517% (0.87 10.00 4.13 86.06) = 99.995% kept QB LEU 98 - HA VAL 42 4.98 +/- 0.28 4.037% * 0.0862% (0.76 1.00 0.02 0.81) = 0.004% T HB2 LYS+ 112 - HA PHE 55 7.21 +/- 0.66 0.555% * 0.1824% (0.16 10.00 0.02 3.17) = 0.001% HB3 LEU 73 - HA VAL 42 8.38 +/- 0.36 0.170% * 0.0903% (0.80 1.00 0.02 2.18) = 0.000% HG3 LYS+ 106 - HA VAL 42 8.52 +/- 0.64 0.167% * 0.0639% (0.57 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA VAL 42 10.93 +/- 2.15 0.073% * 0.0506% (0.45 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA VAL 42 10.74 +/- 0.44 0.039% * 0.0549% (0.49 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HA VAL 42 12.81 +/- 0.53 0.014% * 0.1041% (0.92 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA VAL 42 12.61 +/- 0.67 0.016% * 0.0862% (0.76 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 112 - HA VAL 42 18.77 +/- 0.43 0.001% * 0.7749% (0.69 10.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA VAL 42 13.82 +/- 0.68 0.009% * 0.0979% (0.87 1.00 0.02 0.02) = 0.000% T HB VAL 42 - HA PHE 55 17.43 +/- 0.67 0.002% * 0.2303% (0.20 10.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA VAL 42 14.20 +/- 0.86 0.007% * 0.0348% (0.31 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA PHE 55 14.07 +/- 1.44 0.009% * 0.0230% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA VAL 42 19.03 +/- 1.55 0.001% * 0.1089% (0.97 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA PHE 55 16.99 +/- 0.64 0.003% * 0.0129% (0.11 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA PHE 55 17.94 +/- 0.58 0.002% * 0.0119% (0.11 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA PHE 55 19.07 +/- 0.55 0.001% * 0.0150% (0.13 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA PHE 55 20.76 +/- 0.55 0.001% * 0.0213% (0.19 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA PHE 55 20.90 +/- 0.44 0.001% * 0.0203% (0.18 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA PHE 55 27.18 +/- 0.96 0.000% * 0.0256% (0.23 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA PHE 55 22.95 +/- 1.18 0.000% * 0.0082% (0.07 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HA PHE 55 28.85 +/- 0.81 0.000% * 0.0245% (0.22 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA PHE 55 29.22 +/- 0.79 0.000% * 0.0203% (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 415 (0.37, 4.44, 60.39 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 4.0, residual support = 86.1: * O T QG1 VAL 42 - HA VAL 42 2.38 +/- 0.20 98.994% * 98.1799% (0.97 10.00 4.00 86.06) = 99.999% kept T QB ALA 64 - HA VAL 42 7.43 +/- 0.50 0.140% * 0.2013% (0.20 10.00 0.02 0.02) = 0.000% HG2 LYS+ 112 - HA PHE 55 5.79 +/- 1.14 0.835% * 0.0164% (0.16 1.00 0.02 3.17) = 0.000% T QB ALA 47 - HA PHE 55 10.13 +/- 0.45 0.020% * 0.2389% (0.23 10.00 0.02 0.02) = 0.000% T QB ALA 47 - HA VAL 42 14.53 +/- 0.10 0.002% * 1.0151% (1.00 10.00 0.02 0.02) = 0.000% T QG1 VAL 42 - HA PHE 55 12.96 +/- 0.51 0.004% * 0.2311% (0.23 10.00 0.02 0.02) = 0.000% T QB ALA 64 - HA PHE 55 13.06 +/- 0.80 0.004% * 0.0474% (0.05 10.00 0.02 0.02) = 0.000% HG2 LYS+ 112 - HA VAL 42 17.76 +/- 1.15 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 = 86.1: * O T QG2 VAL 42 - HA VAL 42 2.48 +/- 0.44 99.860% * 99.6660% (0.80 10.00 4.00 86.06) = 100.000% kept QG2 VAL 75 - HA VAL 42 8.16 +/- 0.34 0.133% * 0.0805% (0.65 1.00 0.02 0.02) = 0.000% T QG2 VAL 42 - HA PHE 55 14.41 +/- 0.76 0.005% * 0.2346% (0.19 10.00 0.02 0.02) = 0.000% QG2 VAL 75 - HA PHE 55 16.58 +/- 0.39 0.002% * 0.0189% (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 417 (4.44, 1.39, 32.90 ppm): 14 chemical-shift based assignments, quality = 0.867, support = 4.13, residual support = 86.1: * O T HA VAL 42 - HB VAL 42 2.90 +/- 0.17 98.779% * 97.9628% (0.87 10.00 4.13 86.06) = 99.997% kept T HA PHE 55 - HB2 LYS+ 112 7.21 +/- 0.66 0.581% * 0.3914% (0.35 10.00 0.02 3.17) = 0.002% HA ALA 110 - HB2 LYS+ 112 7.00 +/- 0.30 0.523% * 0.0192% (0.17 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB VAL 42 9.85 +/- 0.73 0.082% * 0.0594% (0.53 1.00 0.02 0.02) = 0.000% T HA PHE 55 - HB VAL 42 17.43 +/- 0.67 0.002% * 0.5546% (0.49 10.00 0.02 0.02) = 0.000% T HA VAL 42 - HB2 LYS+ 112 18.77 +/- 0.43 0.001% * 0.6913% (0.61 10.00 0.02 0.02) = 0.000% HA THR 46 - HB VAL 42 13.51 +/- 0.46 0.011% * 0.0515% (0.46 1.00 0.02 0.02) = 0.000% HA SER 37 - HB VAL 42 14.92 +/- 0.41 0.006% * 0.0594% (0.53 1.00 0.02 0.02) = 0.000% HA THR 46 - HB2 LYS+ 112 15.13 +/- 0.54 0.005% * 0.0364% (0.32 1.00 0.02 0.02) = 0.000% HA ALA 110 - HB VAL 42 14.67 +/- 0.26 0.006% * 0.0272% (0.24 1.00 0.02 0.02) = 0.000% HA GLN 90 - HB VAL 42 17.58 +/- 0.59 0.002% * 0.0368% (0.33 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB2 LYS+ 112 21.75 +/- 0.63 0.001% * 0.0419% (0.37 1.00 0.02 0.02) = 0.000% HA GLN 90 - HB2 LYS+ 112 20.14 +/- 0.70 0.001% * 0.0259% (0.23 1.00 0.02 0.02) = 0.000% HA SER 37 - HB2 LYS+ 112 32.92 +/- 0.57 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 = 0.787, support = 4.45, residual support = 104.3: * O T QG1 VAL 42 - HB VAL 42 2.12 +/- 0.02 78.232% * 65.1690% (0.84 10.00 4.13 86.06) = 87.985% kept O T HG2 LYS+ 112 - HB2 LYS+ 112 2.69 +/- 0.26 21.267% * 32.7352% (0.42 10.00 6.74 237.91) = 12.015% kept QB ALA 64 - HB VAL 42 5.23 +/- 0.75 0.497% * 0.0134% (0.17 1.00 0.02 0.02) = 0.000% T QB ALA 47 - HB2 LYS+ 112 13.34 +/- 0.61 0.001% * 0.4755% (0.61 10.00 0.02 0.02) = 0.000% T QG1 VAL 42 - HB2 LYS+ 112 13.59 +/- 0.35 0.001% * 0.4599% (0.59 10.00 0.02 0.02) = 0.000% T QB ALA 47 - HB VAL 42 14.91 +/- 0.36 0.001% * 0.6738% (0.87 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 112 - HB VAL 42 17.19 +/- 1.21 0.000% * 0.4639% (0.60 10.00 0.02 0.02) = 0.000% QB ALA 64 - HB2 LYS+ 112 15.51 +/- 0.55 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 = 4.03, residual support = 86.1: * O T QG2 VAL 42 - HB VAL 42 2.13 +/- 0.01 99.981% * 99.1635% (0.69 10.00 4.03 86.06) = 100.000% kept QG2 VAL 75 - HB VAL 42 9.05 +/- 0.46 0.018% * 0.0801% (0.56 1.00 0.02 0.02) = 0.000% T QG2 VAL 42 - HB2 LYS+ 112 14.90 +/- 0.34 0.001% * 0.6998% (0.49 10.00 0.02 0.02) = 0.000% QG2 VAL 75 - HB2 LYS+ 112 18.88 +/- 0.44 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 = 4.13, residual support = 86.1: * O T HB VAL 42 - QG1 VAL 42 2.12 +/- 0.02 99.583% * 96.3200% (0.84 10.00 4.13 86.06) = 100.000% kept QB LEU 98 - QG1 VAL 42 6.24 +/- 0.35 0.163% * 0.0849% (0.74 1.00 0.02 0.81) = 0.000% HB3 LEU 73 - QG1 VAL 42 7.58 +/- 0.37 0.049% * 0.0889% (0.77 1.00 0.02 2.18) = 0.000% HG3 LYS+ 106 - QG1 VAL 42 7.57 +/- 0.74 0.060% * 0.0629% (0.55 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QG1 VAL 42 8.35 +/- 1.81 0.074% * 0.0498% (0.43 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QG1 VAL 42 8.26 +/- 0.56 0.031% * 0.0540% (0.47 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QG1 VAL 42 9.47 +/- 0.74 0.014% * 0.0963% (0.84 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 112 - QG1 VAL 42 13.59 +/- 0.35 0.001% * 0.7627% (0.66 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 112 - QB ALA 47 13.34 +/- 0.61 0.002% * 0.6587% (0.57 10.00 0.02 0.02) = 0.000% T HB VAL 42 - QB ALA 47 14.91 +/- 0.36 0.001% * 0.8318% (0.72 10.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QG1 VAL 42 12.28 +/- 0.51 0.003% * 0.1025% (0.89 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QB ALA 47 10.97 +/- 0.36 0.005% * 0.0467% (0.41 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QG1 VAL 42 12.52 +/- 0.56 0.002% * 0.0849% (0.74 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QB ALA 47 11.53 +/- 0.94 0.004% * 0.0296% (0.26 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QB ALA 47 14.02 +/- 0.34 0.001% * 0.0768% (0.67 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QG1 VAL 42 12.52 +/- 0.80 0.003% * 0.0343% (0.30 1.00 0.02 0.02) = 0.000% QB ALA 12 - QG1 VAL 42 16.03 +/- 1.06 0.001% * 0.1072% (0.93 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QB ALA 47 15.98 +/- 0.81 0.001% * 0.0832% (0.72 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QB ALA 47 14.91 +/- 0.51 0.001% * 0.0543% (0.47 1.00 0.02 0.02) = 0.000% QB LEU 98 - QB ALA 47 15.80 +/- 0.21 0.001% * 0.0733% (0.64 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QB ALA 47 18.46 +/- 0.94 0.000% * 0.0430% (0.37 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QB ALA 47 21.80 +/- 0.58 0.000% * 0.0885% (0.77 1.00 0.02 0.02) = 0.000% QB ALA 12 - QB ALA 47 22.62 +/- 0.99 0.000% * 0.0925% (0.80 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QB ALA 47 22.87 +/- 0.74 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 = 86.1: * O T QG2 VAL 42 - QG1 VAL 42 2.03 +/- 0.06 99.933% * 98.9960% (0.77 10.00 4.00 86.06) = 100.000% kept QG2 VAL 75 - QG1 VAL 42 7.23 +/- 0.44 0.053% * 0.0800% (0.62 1.00 0.02 0.02) = 0.000% T QG2 VAL 42 - QB ALA 47 12.60 +/- 0.66 0.002% * 0.8549% (0.67 10.00 0.02 0.02) = 0.000% QG2 VAL 75 - QB ALA 47 9.07 +/- 0.27 0.013% * 0.0691% (0.54 1.00 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 = 86.1: * O T HA VAL 42 - QG2 VAL 42 2.48 +/- 0.44 99.776% * 99.2010% (0.80 10.00 4.00 86.06) = 100.000% kept HA GLN 17 - QG2 VAL 42 8.85 +/- 0.88 0.161% * 0.0602% (0.49 1.00 0.02 0.02) = 0.000% T HA PHE 55 - QG2 VAL 42 14.41 +/- 0.76 0.005% * 0.5616% (0.45 10.00 0.02 0.02) = 0.000% HA THR 46 - QG2 VAL 42 11.55 +/- 0.91 0.029% * 0.0522% (0.42 1.00 0.02 0.02) = 0.000% HA SER 37 - QG2 VAL 42 12.67 +/- 0.43 0.008% * 0.0602% (0.49 1.00 0.02 0.02) = 0.000% HA ALA 110 - QG2 VAL 42 11.94 +/- 0.40 0.015% * 0.0276% (0.22 1.00 0.02 0.02) = 0.000% HA GLN 90 - QG2 VAL 42 14.85 +/- 0.81 0.005% * 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 = 4.03, residual support = 86.1: * O T HB VAL 42 - QG2 VAL 42 2.13 +/- 0.01 99.373% * 98.4381% (0.69 10.00 4.03 86.06) = 99.999% kept QB LEU 98 - QG2 VAL 42 5.68 +/- 0.70 0.348% * 0.0867% (0.61 1.00 0.02 0.81) = 0.000% HB3 LEU 73 - QG2 VAL 42 7.77 +/- 1.21 0.080% * 0.0909% (0.64 1.00 0.02 2.18) = 0.000% HD3 LYS+ 121 - QG2 VAL 42 8.39 +/- 2.12 0.104% * 0.0509% (0.36 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QG2 VAL 42 8.32 +/- 0.84 0.034% * 0.0642% (0.45 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QG2 VAL 42 9.14 +/- 1.57 0.034% * 0.0552% (0.39 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QG2 VAL 42 9.70 +/- 0.82 0.013% * 0.0984% (0.69 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 112 - QG2 VAL 42 14.90 +/- 0.34 0.001% * 0.7795% (0.55 10.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QG2 VAL 42 11.13 +/- 0.71 0.005% * 0.1048% (0.74 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QG2 VAL 42 11.80 +/- 1.32 0.004% * 0.0867% (0.61 1.00 0.02 0.02) = 0.000% QB ALA 12 - QG2 VAL 42 15.16 +/- 1.32 0.001% * 0.1095% (0.77 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QG2 VAL 42 13.48 +/- 1.25 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 = 86.1: * O T QG1 VAL 42 - QG2 VAL 42 2.03 +/- 0.06 99.041% * 98.8869% (0.77 10.00 4.00 86.06) = 100.000% kept QB ALA 64 - QG2 VAL 42 4.85 +/- 0.74 0.956% * 0.0203% (0.16 1.00 0.02 0.02) = 0.000% T QB ALA 47 - QG2 VAL 42 12.60 +/- 0.66 0.002% * 1.0224% (0.80 10.00 0.02 0.02) = 0.000% HG2 LYS+ 112 - QG2 VAL 42 14.00 +/- 1.06 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 = 59.4: * O T HB VAL 43 - HA VAL 43 2.94 +/- 0.14 99.959% * 99.7401% (0.97 10.00 3.30 59.38) = 100.000% kept HB2 LYS+ 99 - HA VAL 43 12.07 +/- 0.64 0.023% * 0.1031% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HA VAL 43 13.35 +/- 0.41 0.012% * 0.0544% (0.53 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - HA VAL 43 15.14 +/- 0.58 0.006% * 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 = 0.887, support = 4.24, residual support = 58.1: * O T QG1 VAL 43 - HA VAL 43 2.65 +/- 0.09 62.349% * 95.4174% (0.90 10.00 4.31 59.38) = 97.453% kept QD2 LEU 73 - HA VAL 43 3.79 +/- 1.55 37.024% * 4.1982% (0.53 1.00 1.50 7.90) = 2.546% kept QG1 VAL 41 - HA VAL 43 6.81 +/- 0.26 0.238% * 0.1055% (0.99 1.00 0.02 1.77) = 0.000% QG2 VAL 18 - HA VAL 43 6.99 +/- 0.41 0.181% * 0.0731% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 31 - HA VAL 43 8.35 +/- 0.76 0.079% * 0.0731% (0.69 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HA VAL 43 8.57 +/- 0.35 0.059% * 0.0602% (0.57 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HA VAL 43 8.81 +/- 0.62 0.047% * 0.0265% (0.25 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HA VAL 43 11.84 +/- 0.36 0.008% * 0.0296% (0.28 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HA VAL 43 11.10 +/- 0.69 0.014% * 0.0164% (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 = 59.4: * O T QG2 VAL 43 - HA VAL 43 2.24 +/- 0.23 99.165% * 98.9143% (0.69 10.00 3.00 59.38) = 99.994% kept T QD2 LEU 31 - HA VAL 43 5.61 +/- 0.38 0.508% * 1.0457% (0.73 10.00 0.02 0.02) = 0.005% QG2 VAL 83 - HA VAL 43 6.38 +/- 0.66 0.327% * 0.0400% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 5.22 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 = 59.4: * O T HA VAL 43 - HB VAL 43 2.94 +/- 0.14 99.935% * 99.8083% (0.97 10.00 3.30 59.38) = 100.000% kept HA HIS 22 - HB VAL 43 11.51 +/- 0.87 0.031% * 0.0799% (0.77 1.00 0.02 0.02) = 0.000% HA LEU 71 - HB VAL 43 11.43 +/- 0.27 0.030% * 0.0222% (0.21 1.00 0.02 0.02) = 0.000% HA ASN 69 - HB VAL 43 16.83 +/- 0.31 0.003% * 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 = 3.67, residual support = 59.4: * O T QG1 VAL 43 - HB VAL 43 2.13 +/- 0.01 99.037% * 97.7514% (0.87 10.00 3.67 59.38) = 99.999% kept T QG1 VAL 41 - HB VAL 43 7.21 +/- 0.37 0.069% * 1.0803% (0.96 10.00 0.02 1.77) = 0.001% QD2 LEU 73 - HB VAL 43 5.84 +/- 1.57 0.820% * 0.0573% (0.51 1.00 0.02 7.90) = 0.000% T QG2 VAL 18 - HB VAL 43 9.25 +/- 0.37 0.015% * 0.7487% (0.66 10.00 0.02 0.02) = 0.000% HG LEU 31 - HB VAL 43 8.47 +/- 0.41 0.026% * 0.0749% (0.66 1.00 0.02 0.02) = 0.000% T QD2 LEU 104 - HB VAL 43 10.34 +/- 0.58 0.008% * 0.1682% (0.15 10.00 0.02 0.02) = 0.000% QG2 THR 46 - HB VAL 43 9.24 +/- 0.27 0.015% * 0.0617% (0.55 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HB VAL 43 10.98 +/- 0.64 0.006% * 0.0272% (0.24 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HB VAL 43 11.84 +/- 0.25 0.003% * 0.0303% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 436 (0.06, 1.77, 34.62 ppm): 3 chemical-shift based assignments, quality = 0.663, support = 2.89, residual support = 59.4: * O T QG2 VAL 43 - HB VAL 43 2.14 +/- 0.00 99.154% * 98.9143% (0.66 10.00 2.89 59.38) = 99.998% kept T QD2 LEU 31 - HB VAL 43 6.04 +/- 0.26 0.201% * 1.0457% (0.70 10.00 0.02 0.02) = 0.002% QG2 VAL 83 - HB VAL 43 5.22 +/- 0.68 0.645% * 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 = 4.31, residual support = 59.4: * O T HA VAL 43 - QG1 VAL 43 2.65 +/- 0.09 99.833% * 99.8083% (0.90 10.00 4.31 59.38) = 100.000% kept HA HIS 22 - QG1 VAL 43 10.08 +/- 0.74 0.037% * 0.0799% (0.72 1.00 0.02 0.02) = 0.000% HA LEU 71 - QG1 VAL 43 8.16 +/- 0.30 0.122% * 0.0222% (0.20 1.00 0.02 0.02) = 0.000% HA ASN 69 - QG1 VAL 43 12.72 +/- 0.27 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 = 3.67, residual support = 59.4: * O T HB VAL 43 - QG1 VAL 43 2.13 +/- 0.01 99.970% * 99.7401% (0.87 10.00 3.67 59.38) = 100.000% kept HB2 LYS+ 99 - QG1 VAL 43 8.51 +/- 0.44 0.026% * 0.1031% (0.89 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QG1 VAL 43 12.97 +/- 0.47 0.002% * 0.1024% (0.89 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QG1 VAL 43 13.19 +/- 0.54 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 = 0.616, support = 3.79, residual support = 59.4: * O T QG2 VAL 43 - QG1 VAL 43 2.07 +/- 0.03 95.638% * 98.9143% (0.62 10.00 3.79 59.38) = 99.960% kept T QD2 LEU 31 - QG1 VAL 43 3.64 +/- 0.25 3.570% * 1.0457% (0.65 10.00 0.02 0.02) = 0.039% QG2 VAL 83 - QG1 VAL 43 4.79 +/- 0.57 0.792% * 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 = 59.4: * O T HB VAL 43 - QG2 VAL 43 2.14 +/- 0.00 99.772% * 99.3815% (0.66 10.00 2.89 59.38) = 99.999% kept T HB VAL 43 - QD2 LEU 31 6.04 +/- 0.26 0.202% * 0.2851% (0.19 10.00 0.02 0.02) = 0.001% HB2 LYS+ 99 - QG2 VAL 43 10.98 +/- 0.49 0.006% * 0.1028% (0.69 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QG2 VAL 43 11.04 +/- 0.56 0.006% * 0.1021% (0.68 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - QD2 LEU 31 10.31 +/- 0.66 0.009% * 0.0295% (0.20 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QG2 VAL 43 12.83 +/- 0.52 0.002% * 0.0542% (0.36 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QD2 LEU 31 13.54 +/- 0.55 0.002% * 0.0293% (0.20 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QD2 LEU 31 13.07 +/- 0.74 0.002% * 0.0155% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 443 (0.76, 0.06, 21.48 ppm): 18 chemical-shift based assignments, quality = 0.539, support = 4.11, residual support = 86.5: * O T QG1 VAL 43 - QG2 VAL 43 2.07 +/- 0.03 46.422% * 79.5189% (0.62 10.00 3.79 59.38) = 84.013% kept O T HG LEU 31 - QD2 LEU 31 2.12 +/- 0.01 39.556% * 17.4750% (0.14 10.00 5.89 232.79) = 15.732% kept QD2 LEU 73 - QG2 VAL 43 3.95 +/- 1.39 5.922% * 1.7494% (0.36 1.00 0.75 7.90) = 0.236% T QG1 VAL 43 - QD2 LEU 31 3.64 +/- 0.25 1.670% * 0.2282% (0.18 10.00 0.02 0.02) = 0.009% QD2 LEU 73 - QD2 LEU 31 3.47 +/- 0.54 3.783% * 0.0856% (0.10 1.00 0.13 3.29) = 0.007% T HG LEU 31 - QG2 VAL 43 5.90 +/- 0.75 0.106% * 0.6091% (0.47 10.00 0.02 0.02) = 0.001% QG1 VAL 41 - QD2 LEU 31 3.67 +/- 0.60 2.330% * 0.0252% (0.20 1.00 0.02 0.02) = 0.001% QG1 VAL 41 - QG2 VAL 43 6.12 +/- 0.36 0.073% * 0.0879% (0.68 1.00 0.02 1.77) = 0.000% QG2 THR 46 - QG2 VAL 43 7.05 +/- 0.35 0.032% * 0.0502% (0.39 1.00 0.02 0.02) = 0.000% QG2 VAL 18 - QG2 VAL 43 7.35 +/- 0.39 0.024% * 0.0609% (0.47 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - QG2 VAL 43 8.00 +/- 0.46 0.015% * 0.0221% (0.17 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - QD2 LEU 31 6.66 +/- 0.25 0.043% * 0.0063% (0.05 1.00 0.02 0.02) = 0.000% QG2 VAL 18 - QD2 LEU 31 8.96 +/- 0.44 0.007% * 0.0175% (0.14 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - QG2 VAL 43 9.75 +/- 0.82 0.006% * 0.0137% (0.11 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - QG2 VAL 43 10.73 +/- 0.47 0.003% * 0.0247% (0.19 1.00 0.02 0.02) = 0.000% QG2 THR 46 - QD2 LEU 31 10.55 +/- 0.20 0.003% * 0.0144% (0.11 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - QD2 LEU 31 9.69 +/- 0.64 0.005% * 0.0039% (0.03 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - QD2 LEU 31 14.51 +/- 0.37 0.000% * 0.0071% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 444 (0.06, 0.06, 21.48 ppm): 2 diagonal assignments: * QG2 VAL 43 - QG2 VAL 43 (0.47) kept QD2 LEU 31 - QD2 LEU 31 (0.14) kept Peak 445 (4.29, 4.29, 51.33 ppm): 1 diagonal assignment: * HA ASP- 44 - HA ASP- 44 (1.00) kept Peak 446 (2.27, 4.29, 51.33 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 2.68, residual support = 35.0: * O T HB2 ASP- 44 - HA ASP- 44 3.01 +/- 0.08 99.599% * 97.1917% (1.00 10.00 2.68 35.04) = 100.000% kept HB3 PHE 72 - HA ASP- 44 8.40 +/- 0.81 0.263% * 0.0953% (0.98 1.00 0.02 0.02) = 0.000% T QG GLU- 15 - HA ASP- 44 15.51 +/- 1.18 0.006% * 0.9527% (0.98 10.00 0.02 0.02) = 0.000% QG GLN 90 - HA ASP- 44 10.85 +/- 0.45 0.048% * 0.0919% (0.95 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA ASP- 44 10.56 +/- 0.86 0.061% * 0.0629% (0.65 1.00 0.02 0.02) = 0.000% T QG GLU- 14 - HA ASP- 44 17.27 +/- 1.02 0.003% * 0.9698% (1.00 10.00 0.02 0.02) = 0.000% HG3 MET 92 - HA ASP- 44 12.87 +/- 0.44 0.017% * 0.0192% (0.20 1.00 0.02 0.02) = 0.000% T QB MET 11 - HA ASP- 44 24.83 +/- 1.90 0.000% * 0.5895% (0.61 10.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA ASP- 44 17.15 +/- 0.51 0.003% * 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 = 35.0: * O T HB3 ASP- 44 - HA ASP- 44 2.50 +/- 0.13 99.482% * 98.4998% (1.00 10.00 3.31 35.04) = 99.999% kept T QB ALA 84 - HA ASP- 44 9.01 +/- 0.37 0.048% * 0.7887% (0.80 10.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA ASP- 44 7.20 +/- 0.52 0.208% * 0.0753% (0.76 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA ASP- 44 7.43 +/- 0.42 0.159% * 0.0965% (0.98 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA ASP- 44 9.31 +/- 1.30 0.050% * 0.0883% (0.90 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA ASP- 44 11.33 +/- 0.96 0.014% * 0.0909% (0.92 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ASP- 44 10.00 +/- 0.65 0.028% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ASP- 44 13.90 +/- 0.39 0.004% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HA ASP- 44 14.24 +/- 0.42 0.003% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA ASP- 44 17.62 +/- 0.52 0.001% * 0.0951% (0.97 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA ASP- 44 16.00 +/- 0.50 0.001% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ASP- 44 15.53 +/- 0.46 0.002% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA ASP- 44 20.58 +/- 0.45 0.000% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 448 (4.29, 2.27, 38.87 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 2.68, residual support = 35.0: * O T HA ASP- 44 - HB2 ASP- 44 3.01 +/- 0.08 99.486% * 98.1053% (1.00 10.00 2.68 35.04) = 100.000% kept HA ALA 57 - HB2 ASP- 44 7.50 +/- 0.40 0.449% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% HB THR 77 - HB2 ASP- 44 12.26 +/- 0.34 0.022% * 0.0972% (0.99 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 ASP- 44 13.35 +/- 0.39 0.013% * 0.0928% (0.95 1.00 0.02 0.02) = 0.000% T HA GLU- 14 - HB2 ASP- 44 17.29 +/- 0.70 0.003% * 0.3682% (0.38 10.00 0.02 0.02) = 0.000% HA SER 85 - HB2 ASP- 44 15.73 +/- 0.53 0.005% * 0.0972% (0.99 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HB2 ASP- 44 14.69 +/- 0.44 0.008% * 0.0595% (0.61 1.00 0.02 0.02) = 0.000% T HA MET 11 - HB2 ASP- 44 25.49 +/- 1.63 0.000% * 0.9789% (1.00 10.00 0.02 0.02) = 0.000% HA THR 39 - HB2 ASP- 44 16.23 +/- 0.42 0.004% * 0.0516% (0.53 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB2 ASP- 44 16.10 +/- 0.35 0.004% * 0.0440% (0.45 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 ASP- 44 15.98 +/- 0.27 0.005% * 0.0403% (0.41 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB2 ASP- 44 23.19 +/- 0.96 0.001% * 0.0478% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.76 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 = 35.0: * O T HB3 ASP- 44 - HB2 ASP- 44 1.75 +/- 0.00 99.932% * 99.2040% (1.00 10.00 2.31 35.04) = 100.000% kept HB2 LEU 63 - HB2 ASP- 44 6.35 +/- 0.69 0.053% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HB2 ASP- 44 8.73 +/- 0.70 0.008% * 0.0758% (0.76 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB2 ASP- 44 10.62 +/- 1.29 0.002% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 84 - HB2 ASP- 44 10.41 +/- 0.43 0.002% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HB2 ASP- 44 11.62 +/- 0.91 0.001% * 0.0916% (0.92 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HB2 ASP- 44 14.37 +/- 0.54 0.000% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HB2 ASP- 44 12.49 +/- 0.69 0.001% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB2 ASP- 44 16.03 +/- 0.46 0.000% * 0.0720% (0.73 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB2 ASP- 44 17.29 +/- 0.53 0.000% * 0.0957% (0.97 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB2 ASP- 44 16.46 +/- 0.65 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HB2 ASP- 44 16.42 +/- 0.63 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB2 ASP- 44 20.56 +/- 0.45 0.000% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 451 (4.29, 1.34, 38.87 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 35.0: * O T HA ASP- 44 - HB3 ASP- 44 2.50 +/- 0.13 99.575% * 99.3093% (1.00 10.00 3.31 35.04) = 100.000% kept HA ALA 57 - HB3 ASP- 44 6.36 +/- 0.27 0.401% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HB THR 77 - HB3 ASP- 44 11.73 +/- 0.39 0.010% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB3 ASP- 44 13.58 +/- 0.45 0.004% * 0.0939% (0.95 1.00 0.02 0.02) = 0.000% HA SER 85 - HB3 ASP- 44 15.41 +/- 0.55 0.002% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HB3 ASP- 44 15.04 +/- 0.45 0.002% * 0.0602% (0.61 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB3 ASP- 44 14.60 +/- 0.40 0.003% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB3 ASP- 44 16.16 +/- 0.29 0.001% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HA THR 39 - HB3 ASP- 44 17.37 +/- 0.38 0.001% * 0.0522% (0.53 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HB3 ASP- 44 18.78 +/- 0.74 0.001% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HA MET 11 - HB3 ASP- 44 27.07 +/- 1.58 0.000% * 0.0991% (1.00 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB3 ASP- 44 24.74 +/- 0.94 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 = 35.0: * O T HB2 ASP- 44 - HB3 ASP- 44 1.75 +/- 0.00 99.976% * 99.4398% (1.00 10.00 2.31 35.04) = 100.000% kept HB3 PHE 72 - HB3 ASP- 44 7.66 +/- 0.78 0.018% * 0.0975% (0.98 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 ASP- 44 9.99 +/- 0.92 0.003% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB3 ASP- 44 11.91 +/- 0.68 0.001% * 0.0941% (0.95 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HB3 ASP- 44 14.81 +/- 1.03 0.000% * 0.0975% (0.98 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HB3 ASP- 44 16.33 +/- 0.99 0.000% * 0.0992% (1.00 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB3 ASP- 44 13.36 +/- 0.41 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB3 ASP- 44 17.79 +/- 0.53 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% QB MET 11 - HB3 ASP- 44 24.16 +/- 1.59 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 99.717% * 99.8680% (1.00 10.00 3.31 77.36) = 100.000% kept HB2 CYS 21 - HA PHE 45 8.24 +/- 0.29 0.277% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% QE LYS+ 111 - HA PHE 45 15.92 +/- 0.37 0.005% * 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 2.53 +/- 0.03 99.966% * 99.6736% (1.00 10.00 4.00 77.36) = 100.000% kept HB VAL 107 - HA PHE 45 10.90 +/- 0.25 0.016% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HA PHE 45 11.85 +/- 0.55 0.010% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HA PHE 45 14.48 +/- 0.42 0.003% * 0.0997% (1.00 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HA PHE 45 13.71 +/- 0.60 0.004% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HA PHE 45 18.52 +/- 0.47 0.001% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% QG GLN 32 - HA PHE 45 17.75 +/- 0.88 0.001% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 4.22 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 99.987% * 99.9145% (1.00 10.00 3.31 77.36) = 100.000% kept HA VAL 41 - HB2 PHE 45 14.02 +/- 0.16 0.011% * 0.0606% (0.61 1.00 0.02 0.02) = 0.000% HA HIS 122 - HB2 PHE 45 18.66 +/- 0.57 0.002% * 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 99.993% * 99.6736% (1.00 10.00 3.31 77.36) = 100.000% kept HB VAL 107 - HB2 PHE 45 9.28 +/- 0.29 0.005% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HB2 PHE 45 11.07 +/- 0.38 0.002% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HB2 PHE 45 13.62 +/- 0.56 0.000% * 0.0997% (1.00 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HB2 PHE 45 14.21 +/- 0.67 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HB2 PHE 45 20.44 +/- 0.41 0.000% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% QG GLN 32 - HB2 PHE 45 19.01 +/- 1.01 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 2.53 +/- 0.03 99.997% * 99.9145% (1.00 10.00 4.00 77.36) = 100.000% kept HA VAL 41 - HB3 PHE 45 14.56 +/- 0.18 0.003% * 0.0606% (0.61 1.00 0.02 0.02) = 0.000% HA HIS 122 - HB3 PHE 45 20.02 +/- 0.59 0.000% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 461 (3.05, 2.42, 39.30 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 77.4: * O T HB2 PHE 45 - HB3 PHE 45 1.75 +/- 0.00 99.996% * 99.8680% (1.00 10.00 3.31 77.36) = 100.000% kept HB2 CYS 21 - HB3 PHE 45 9.83 +/- 0.35 0.003% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% QE LYS+ 111 - HB3 PHE 45 15.15 +/- 0.49 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 2.47 +/- 0.05 99.994% * 98.0423% (1.00 10.00 3.00 34.52) = 100.000% kept HA LYS+ 112 - HA THR 46 13.55 +/- 0.45 0.004% * 0.0634% (0.65 1.00 0.02 0.02) = 0.000% HB2 HIS 122 - HA SER 37 17.04 +/- 0.85 0.001% * 0.0871% (0.89 1.00 0.02 0.02) = 0.000% T HB THR 46 - HA SER 13 23.88 +/- 0.91 0.000% * 0.5934% (0.61 10.00 0.02 0.02) = 0.000% T HB THR 46 - HA SER 37 26.04 +/- 0.42 0.000% * 0.9714% (0.99 10.00 0.02 0.02) = 0.000% HB2 HIS 122 - HA THR 46 18.81 +/- 0.63 0.001% * 0.0879% (0.90 1.00 0.02 0.02) = 0.000% HB2 HIS 122 - HA SER 13 21.15 +/- 1.45 0.000% * 0.0532% (0.54 1.00 0.02 0.02) = 0.000% HA LYS+ 112 - HA SER 37 30.16 +/- 0.59 0.000% * 0.0628% (0.64 1.00 0.02 0.02) = 0.000% HA LYS+ 112 - HA SER 13 30.94 +/- 1.01 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 3.20 +/- 0.17 98.840% * 97.3989% (1.00 10.00 3.00 34.52) = 99.999% kept QG1 VAL 41 - HA SER 37 7.93 +/- 0.30 0.448% * 0.0624% (0.64 1.00 0.02 0.02) = 0.000% QG2 VAL 18 - HA THR 46 9.47 +/- 0.42 0.161% * 0.0955% (0.98 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HA SER 13 9.07 +/- 1.09 0.291% * 0.0492% (0.51 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HA THR 46 10.61 +/- 0.06 0.076% * 0.0814% (0.84 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HA SER 37 12.38 +/- 0.55 0.031% * 0.0806% (0.83 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HA SER 37 13.04 +/- 0.38 0.022% * 0.0806% (0.83 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HA SER 37 12.79 +/- 0.49 0.026% * 0.0663% (0.68 1.00 0.02 0.02) = 0.000% QG2 VAL 18 - HA SER 13 12.76 +/- 0.54 0.026% * 0.0578% (0.59 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HA THR 46 13.92 +/- 0.46 0.015% * 0.0814% (0.84 1.00 0.02 0.02) = 0.000% T QG2 THR 46 - HA SER 13 19.91 +/- 0.87 0.002% * 0.5895% (0.61 10.00 0.02 0.02) = 0.000% T QG2 THR 46 - HA SER 37 21.87 +/- 0.53 0.001% * 0.9651% (0.99 10.00 0.02 0.02) = 0.000% QG2 VAL 18 - HA SER 37 15.92 +/- 0.71 0.007% * 0.0946% (0.97 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HA THR 46 15.36 +/- 0.23 0.008% * 0.0630% (0.65 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HA SER 13 15.71 +/- 1.70 0.009% * 0.0381% (0.39 1.00 0.02 0.02) = 0.000% HG LEU 31 - HA SER 37 13.33 +/- 0.50 0.020% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HA THR 46 17.89 +/- 0.54 0.003% * 0.0669% (0.69 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HA SER 13 17.84 +/- 1.34 0.004% * 0.0492% (0.51 1.00 0.02 0.02) = 0.000% HG LEU 31 - HA THR 46 17.17 +/- 0.46 0.004% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HA SER 13 21.98 +/- 1.58 0.001% * 0.0405% (0.42 1.00 0.02 0.02) = 0.000% HG LEU 31 - HA SER 13 20.09 +/- 1.91 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 2.47 +/- 0.05 99.972% * 98.0777% (1.00 10.00 3.00 34.52) = 100.000% kept HA PRO 58 - HB THR 46 10.30 +/- 0.38 0.019% * 0.0595% (0.61 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB THR 46 13.94 +/- 0.65 0.003% * 0.0972% (0.99 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB THR 46 13.20 +/- 0.42 0.004% * 0.0516% (0.53 1.00 0.02 0.02) = 0.000% T HA SER 13 - HB THR 46 23.88 +/- 0.91 0.000% * 0.6345% (0.65 10.00 0.02 0.02) = 0.000% T HA SER 37 - HB THR 46 26.04 +/- 0.42 0.000% * 0.9721% (0.99 10.00 0.02 0.02) = 0.000% HA GLU- 15 - HB THR 46 17.99 +/- 0.59 0.001% * 0.0634% (0.65 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB THR 46 19.60 +/- 0.42 0.000% * 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 99.942% * 99.5878% (1.00 10.00 3.00 34.52) = 100.000% kept QG2 VAL 18 - HB THR 46 7.99 +/- 0.63 0.045% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HB THR 46 10.58 +/- 0.23 0.008% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HB THR 46 12.40 +/- 0.50 0.003% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HB THR 46 14.99 +/- 0.41 0.001% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HB THR 46 18.23 +/- 0.63 0.000% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 31 - HB THR 46 16.67 +/- 0.70 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 3.20 +/- 0.17 99.817% * 98.0777% (1.00 10.00 3.00 34.52) = 100.000% kept HA PRO 58 - QG2 THR 46 10.28 +/- 0.57 0.093% * 0.0595% (0.61 1.00 0.02 0.02) = 0.000% HA GLN 17 - QG2 THR 46 12.26 +/- 0.51 0.033% * 0.0972% (0.99 1.00 0.02 0.02) = 0.000% HA VAL 42 - QG2 THR 46 11.74 +/- 0.39 0.041% * 0.0516% (0.53 1.00 0.02 0.02) = 0.000% T HA SER 13 - QG2 THR 46 19.91 +/- 0.87 0.002% * 0.6345% (0.65 10.00 0.02 0.02) = 0.000% T HA SER 37 - QG2 THR 46 21.87 +/- 0.53 0.001% * 0.9721% (0.99 10.00 0.02 0.02) = 0.000% HA GLU- 15 - QG2 THR 46 15.21 +/- 0.46 0.009% * 0.0634% (0.65 1.00 0.02 0.02) = 0.000% HA LEU 40 - QG2 THR 46 16.98 +/- 0.43 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 99.998% * 99.8459% (1.00 10.00 3.00 34.52) = 100.000% kept HA LYS+ 112 - QG2 THR 46 13.99 +/- 0.55 0.001% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HB2 HIS 122 - QG2 THR 46 16.75 +/- 0.88 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 = 9.64: * O T QB ALA 47 - HA ALA 47 2.14 +/- 0.01 99.996% * 99.0048% (0.95 10.00 2.00 9.64) = 100.000% kept T QG1 VAL 42 - HA ALA 47 13.05 +/- 0.43 0.002% * 0.9079% (0.87 10.00 0.02 0.02) = 0.000% QB ALA 64 - HA ALA 47 14.54 +/- 0.40 0.001% * 0.0323% (0.31 1.00 0.02 0.02) = 0.000% HG2 LYS+ 112 - HA ALA 47 16.86 +/- 1.23 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 = 0.927, support = 2.08, residual support = 9.7: * O T HA ALA 47 - QB ALA 47 2.14 +/- 0.01 71.960% * 90.2410% (0.95 10.00 2.00 9.64) = 96.434% kept HA CYS 50 - QB ALA 47 2.53 +/- 0.16 27.455% * 8.7462% (0.42 1.00 4.32 11.34) = 3.566% kept HA TRP 49 - QB ALA 47 4.87 +/- 0.08 0.524% * 0.0251% (0.26 1.00 0.02 17.06) = 0.000% HA VAL 108 - QB ALA 47 8.72 +/- 0.42 0.016% * 0.0885% (0.93 1.00 0.02 0.02) = 0.000% T HA ALA 47 - QG1 VAL 42 13.05 +/- 0.43 0.001% * 0.6912% (0.72 10.00 0.02 0.02) = 0.000% HA VAL 108 - QG1 VAL 42 8.99 +/- 0.21 0.014% * 0.0677% (0.71 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - QB ALA 47 8.33 +/- 0.70 0.023% * 0.0371% (0.39 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - QG1 VAL 42 12.50 +/- 0.21 0.002% * 0.0284% (0.30 1.00 0.02 0.02) = 0.000% HA CYS 50 - QG1 VAL 42 13.25 +/- 0.43 0.001% * 0.0310% (0.32 1.00 0.02 0.02) = 0.000% HA CYS 21 - QG1 VAL 42 11.45 +/- 0.42 0.003% * 0.0107% (0.11 1.00 0.02 0.02) = 0.000% HA CYS 21 - QB ALA 47 14.03 +/- 0.35 0.001% * 0.0139% (0.15 1.00 0.02 0.02) = 0.000% HA TRP 49 - QG1 VAL 42 17.41 +/- 0.45 0.000% * 0.0192% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 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 = 1.91, residual support = 9.75: * O T QB SER 48 - HA SER 48 2.26 +/- 0.07 99.018% * 95.8521% (1.00 10.00 1.91 9.75) = 99.997% kept T QB SER 85 - HB2 SER 82 5.02 +/- 0.30 0.915% * 0.2670% (0.27 10.00 0.02 2.00) = 0.003% HA2 GLY 51 - HA SER 48 8.99 +/- 0.12 0.025% * 0.0898% (0.90 1.00 0.02 0.02) = 0.000% T QB SER 85 - HA SER 48 15.04 +/- 0.92 0.001% * 0.6073% (0.61 10.00 0.02 0.02) = 0.000% T QB SER 48 - HB2 SER 82 15.61 +/- 0.48 0.001% * 0.4402% (0.44 10.00 0.02 0.02) = 0.000% HB THR 94 - HA SER 48 12.54 +/- 0.73 0.004% * 0.0981% (0.98 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HA VAL 70 10.03 +/- 0.82 0.015% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HA VAL 70 10.57 +/- 0.59 0.010% * 0.0120% (0.12 1.00 0.02 0.02) = 0.000% HB THR 94 - HB2 SER 82 13.95 +/- 0.47 0.002% * 0.0431% (0.43 1.00 0.02 0.02) = 0.000% T QB SER 117 - HA VAL 70 17.26 +/- 0.40 0.001% * 0.1476% (0.15 10.00 0.02 0.02) = 0.000% T QB SER 117 - HA SER 48 22.76 +/- 0.61 0.000% * 0.6477% (0.65 10.00 0.02 0.02) = 0.000% T HA2 GLY 16 - HA SER 48 24.75 +/- 0.72 0.000% * 0.6073% (0.61 10.00 0.02 0.02) = 0.000% HA LYS+ 121 - HA VAL 70 14.35 +/- 0.74 0.002% * 0.0216% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 120 - HA VAL 70 14.80 +/- 0.88 0.001% * 0.0211% (0.21 1.00 0.02 0.02) = 0.000% T QB SER 85 - HA VAL 70 22.58 +/- 0.44 0.000% * 0.1384% (0.14 10.00 0.02 0.02) = 0.000% T QB SER 48 - HA VAL 70 24.74 +/- 0.33 0.000% * 0.2281% (0.23 10.00 0.02 0.02) = 0.000% HA PHE 60 - HA SER 48 15.83 +/- 0.38 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% T QB SER 117 - HB2 SER 82 25.69 +/- 0.62 0.000% * 0.2848% (0.28 10.00 0.02 0.02) = 0.000% HA PHE 60 - HA VAL 70 12.52 +/- 0.34 0.004% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HB THR 94 - HA VAL 70 19.00 +/- 0.35 0.000% * 0.0224% (0.22 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HA SER 48 22.09 +/- 0.55 0.000% * 0.0527% (0.53 1.00 0.02 0.02) = 0.000% HA ALA 120 - HA SER 48 27.18 +/- 0.47 0.000% * 0.0924% (0.92 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HA SER 48 28.38 +/- 0.38 0.000% * 0.0947% (0.95 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 SER 82 24.60 +/- 0.49 0.000% * 0.0395% (0.39 1.00 0.02 0.02) = 0.000% HA PHE 60 - HB2 SER 82 21.09 +/- 0.79 0.000% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HB2 SER 82 29.30 +/- 1.01 0.000% * 0.0416% (0.42 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 SER 82 27.98 +/- 1.05 0.000% * 0.0267% (0.27 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HB2 SER 82 27.39 +/- 0.85 0.000% * 0.0232% (0.23 1.00 0.02 0.02) = 0.000% HA ALA 120 - HB2 SER 82 30.76 +/- 1.04 0.000% * 0.0406% (0.41 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HA VAL 70 27.87 +/- 0.57 0.000% * 0.0205% (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 478 (3.99, 3.94, 63.31 ppm): 1 diagonal assignment: QB SER 85 - QB SER 85 (0.03) kept Reference assignment not found: HA SER 48 - QB SER 48 Peak 479 (3.94, 3.94, 63.31 ppm): 3 diagonal assignments: * QB SER 48 - QB SER 48 (1.00) kept QB SER 117 - QB SER 117 (0.17) kept QB SER 85 - QB SER 85 (0.15) kept Peak 480 (4.58, 4.58, 54.06 ppm): 2 diagonal assignments: * HA TRP 49 - HA TRP 49 (1.00) kept HA CYS 50 - HA CYS 50 (0.89) kept Peak 481 (3.69, 4.58, 54.06 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 3.85, residual support = 73.5: * O T HB2 TRP 49 - HA TRP 49 2.45 +/- 0.02 99.508% * 96.9997% (1.00 10.00 3.85 73.50) = 99.995% kept T HB2 TRP 49 - HA CYS 50 5.97 +/- 0.05 0.471% * 0.9143% (0.94 10.00 0.02 4.13) = 0.004% T HA2 GLY 109 - HA CYS 50 12.12 +/- 0.89 0.008% * 0.7321% (0.75 10.00 0.02 0.02) = 0.000% T HA2 GLY 109 - HA TRP 49 16.04 +/- 0.93 0.001% * 0.7767% (0.80 10.00 0.02 0.02) = 0.000% HA ALA 84 - HA CYS 50 13.90 +/- 0.31 0.003% * 0.0865% (0.89 1.00 0.02 0.02) = 0.000% HA ALA 84 - HA TRP 49 16.58 +/- 0.47 0.001% * 0.0918% (0.95 1.00 0.02 0.02) = 0.000% HA VAL 75 - HA CYS 50 12.70 +/- 0.33 0.005% * 0.0124% (0.13 1.00 0.02 0.02) = 0.000% HA ILE 119 - HA CYS 50 18.49 +/- 0.37 0.001% * 0.0906% (0.93 1.00 0.02 0.02) = 0.000% HA THR 118 - HA CYS 50 19.74 +/- 0.30 0.000% * 0.0906% (0.93 1.00 0.02 0.02) = 0.000% HA VAL 75 - HA TRP 49 15.49 +/- 0.49 0.002% * 0.0131% (0.14 1.00 0.02 0.02) = 0.000% HA ILE 119 - HA TRP 49 23.74 +/- 0.36 0.000% * 0.0961% (0.99 1.00 0.02 0.02) = 0.000% HA THR 118 - HA TRP 49 24.97 +/- 0.30 0.000% * 0.0961% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 482 (3.15, 4.58, 54.06 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 3.85, residual support = 73.5: * O T HB3 TRP 49 - HA TRP 49 2.40 +/- 0.02 99.367% * 98.8838% (0.84 10.00 3.85 73.50) = 99.994% kept T HB3 TRP 49 - HA CYS 50 5.60 +/- 0.23 0.627% * 0.9320% (0.79 10.00 0.02 4.13) = 0.006% HB3 PHE 59 - HA CYS 50 12.34 +/- 0.54 0.006% * 0.0893% (0.75 1.00 0.02 0.02) = 0.000% HB3 PHE 59 - HA TRP 49 17.48 +/- 0.53 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 = 1.0, support = 3.85, residual support = 73.5: * O T HA TRP 49 - HB2 TRP 49 2.45 +/- 0.02 99.306% * 97.9260% (1.00 10.00 3.85 73.50) = 99.995% kept T HA CYS 50 - HB2 TRP 49 5.97 +/- 0.05 0.470% * 0.9263% (0.95 10.00 0.02 4.13) = 0.004% HA ALA 47 - HB2 TRP 49 6.82 +/- 0.31 0.219% * 0.0272% (0.28 1.00 0.02 17.06) = 0.000% T HA1 GLY 109 - HB2 TRP 49 13.72 +/- 0.67 0.003% * 0.9451% (0.97 10.00 0.02 0.02) = 0.000% HA VAL 108 - HB2 TRP 49 15.46 +/- 0.45 0.002% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HA CYS 21 - HB2 TRP 49 20.83 +/- 0.40 0.000% * 0.0926% (0.95 1.00 0.02 0.02) = 0.000% HA LYS+ 102 - HB2 TRP 49 30.41 +/- 0.64 0.000% * 0.0633% (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 = 73.5: * O T HB3 TRP 49 - HB2 TRP 49 1.75 +/- 0.00 100.000% * 99.9042% (0.84 10.00 3.00 73.50) = 100.000% kept HB3 PHE 59 - HB2 TRP 49 18.00 +/- 0.56 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 = 3.85, residual support = 73.5: * O T HA TRP 49 - HB3 TRP 49 2.40 +/- 0.02 99.262% * 98.7661% (0.84 10.00 3.85 73.50) = 99.994% kept T HA CYS 50 - HB3 TRP 49 5.60 +/- 0.23 0.626% * 0.9343% (0.79 10.00 0.02 4.13) = 0.006% HA ALA 47 - HB3 TRP 49 7.51 +/- 0.15 0.106% * 0.0275% (0.23 1.00 0.02 17.06) = 0.000% HA1 GLY 109 - HB3 TRP 49 13.39 +/- 0.61 0.003% * 0.0953% (0.81 1.00 0.02 0.02) = 0.000% HA VAL 108 - HB3 TRP 49 15.29 +/- 0.41 0.001% * 0.0195% (0.17 1.00 0.02 0.02) = 0.000% HA CYS 21 - HB3 TRP 49 21.46 +/- 0.40 0.000% * 0.0934% (0.79 1.00 0.02 0.02) = 0.000% HA LYS+ 102 - HB3 TRP 49 30.68 +/- 0.47 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 = 73.5: * O T HB2 TRP 49 - HB3 TRP 49 1.75 +/- 0.00 99.999% * 99.6151% (0.84 10.00 3.00 73.50) = 100.000% kept HA2 GLY 109 - HB3 TRP 49 14.69 +/- 0.95 0.000% * 0.0798% (0.67 1.00 0.02 0.02) = 0.000% HA ALA 84 - HB3 TRP 49 16.84 +/- 0.42 0.000% * 0.0942% (0.79 1.00 0.02 0.02) = 0.000% HA VAL 75 - HB3 TRP 49 16.72 +/- 0.39 0.000% * 0.0135% (0.11 1.00 0.02 0.02) = 0.000% HA ILE 119 - HB3 TRP 49 23.67 +/- 0.45 0.000% * 0.0987% (0.83 1.00 0.02 0.02) = 0.000% HA THR 118 - HB3 TRP 49 24.56 +/- 0.40 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 = 1.63, residual support = 7.09: * O T QB CYS 50 - HA CYS 50 2.26 +/- 0.07 97.915% * 45.6935% (1.00 10.00 1.59 7.16) = 97.610% kept T QB CYS 50 - HA TRP 49 4.40 +/- 0.25 2.028% * 54.0302% (0.94 10.00 3.15 4.13) = 2.390% kept QE LYS+ 74 - HA CYS 50 9.08 +/- 0.74 0.027% * 0.0572% (1.00 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HA TRP 49 10.06 +/- 0.99 0.015% * 0.0184% (0.32 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HA CYS 50 10.52 +/- 1.00 0.011% * 0.0196% (0.34 1.00 0.02 0.02) = 0.000% QE LYS+ 74 - HA TRP 49 12.35 +/- 0.86 0.004% * 0.0539% (0.94 1.00 0.02 0.02) = 0.000% HB2 PHE 72 - HA CYS 50 16.99 +/- 0.92 0.001% * 0.0196% (0.34 1.00 0.02 0.02) = 0.000% HB2 PHE 72 - HA TRP 49 21.40 +/- 0.88 0.000% * 0.0184% (0.32 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - HA CYS 50 27.76 +/- 0.53 0.000% * 0.0459% (0.80 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - HA TRP 49 32.41 +/- 0.48 0.000% * 0.0433% (0.75 1.00 0.02 0.02) = 0.000% Distance limit 3.23 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 = 1.63, residual support = 7.09: * O T HA CYS 50 - QB CYS 50 2.26 +/- 0.07 97.202% * 45.6509% (1.00 10.00 1.59 7.16) = 97.602% kept T HA TRP 49 - QB CYS 50 4.40 +/- 0.25 2.012% * 54.1752% (0.95 10.00 3.15 4.13) = 2.397% kept HA ALA 47 - QB CYS 50 5.11 +/- 0.25 0.776% * 0.0257% (0.45 1.00 0.02 11.34) = 0.000% HA1 GLY 109 - QB CYS 50 11.84 +/- 0.53 0.005% * 0.0571% (1.00 1.00 0.02 0.02) = 0.000% HA VAL 108 - QB CYS 50 12.00 +/- 0.53 0.004% * 0.0195% (0.34 1.00 0.02 0.02) = 0.000% HA CYS 21 - QB CYS 50 14.99 +/- 0.34 0.001% * 0.0459% (0.80 1.00 0.02 0.02) = 0.000% HA LYS+ 102 - QB CYS 50 24.32 +/- 0.66 0.000% * 0.0257% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 492 (2.80, 2.80, 44.93 ppm): 1 diagonal assignment: * QB CYS 50 - QB CYS 50 (1.00) kept Peak 493 (4.51, 3.98, 51.93 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 7.18, residual support = 205.9: * O T HA PRO 52 - HD2 PRO 52 3.98 +/- 0.00 97.905% * 99.8323% (1.00 10.00 7.18 205.94) = 99.999% kept HA ALA 91 - HD2 PRO 52 8.08 +/- 0.77 1.865% * 0.0308% (0.31 1.00 0.02 0.02) = 0.001% HA LYS+ 111 - HD2 PRO 52 11.44 +/- 0.49 0.179% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HA VAL 107 - HD2 PRO 52 14.24 +/- 0.35 0.047% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% HA TRP 27 - HD2 PRO 52 21.68 +/- 0.43 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 = 6.58, residual support = 205.9: * O T HB2 PRO 52 - HD2 PRO 52 3.85 +/- 0.00 99.977% * 99.5699% (1.00 10.00 6.58 205.94) = 100.000% kept T HG2 MET 96 - HD2 PRO 52 18.38 +/- 0.41 0.009% * 0.3737% (0.38 10.00 0.02 0.02) = 0.000% HB2 ASP- 62 - HD2 PRO 52 16.79 +/- 0.50 0.015% * 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 = 6.69, residual support = 205.9: * O T HB3 PRO 52 - HD2 PRO 52 4.04 +/- 0.00 82.918% * 98.1836% (1.00 10.00 6.69 205.94) = 99.993% kept HG2 ARG+ 54 - HD2 PRO 52 6.00 +/- 0.65 9.288% * 0.0368% (0.38 1.00 0.02 0.02) = 0.004% HG2 PRO 93 - HD2 PRO 52 6.11 +/- 0.47 7.643% * 0.0303% (0.31 1.00 0.02 1.30) = 0.003% T QB LYS+ 81 - HD2 PRO 52 15.27 +/- 0.49 0.029% * 0.1515% (0.15 10.00 0.02 0.02) = 0.000% T HG LEU 123 - HD2 PRO 52 23.20 +/- 0.65 0.002% * 0.9818% (1.00 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - HD2 PRO 52 12.61 +/- 0.60 0.095% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HD2 PRO 52 19.08 +/- 0.65 0.008% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HD2 PRO 52 25.59 +/- 0.45 0.001% * 0.2448% (0.25 10.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 PRO 52 21.88 +/- 0.70 0.003% * 0.0881% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 41 - HD2 PRO 52 23.20 +/- 0.63 0.002% * 0.0750% (0.76 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HD2 PRO 52 20.37 +/- 0.33 0.005% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% HB ILE 103 - HD2 PRO 52 23.20 +/- 0.47 0.002% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HD2 PRO 52 27.28 +/- 0.80 0.001% * 0.0440% (0.45 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HD2 PRO 52 24.81 +/- 0.45 0.002% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.18 A, kept. Peak 496 (2.32, 3.98, 51.93 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 6.58, residual support = 205.9: * O T HG2 PRO 52 - HD2 PRO 52 2.36 +/- 0.17 99.495% * 99.6094% (1.00 10.00 6.58 205.94) = 100.000% kept HG2 MET 92 - HD2 PRO 52 6.27 +/- 0.98 0.496% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HD2 PRO 52 12.68 +/- 0.82 0.005% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HD2 PRO 52 15.68 +/- 0.59 0.001% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HD2 PRO 52 13.63 +/- 0.43 0.003% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HD2 PRO 52 28.94 +/- 0.56 0.000% * 0.0942% (0.95 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HD2 PRO 52 34.09 +/- 0.45 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 = 6.58, residual support = 205.9: * O T HG3 PRO 52 - HD2 PRO 52 2.81 +/- 0.17 97.883% * 98.5427% (1.00 10.00 6.58 205.94) = 99.999% kept HB2 PRO 93 - HD2 PRO 52 5.47 +/- 0.41 2.101% * 0.0304% (0.31 1.00 0.02 1.30) = 0.001% T HG2 PRO 58 - HD2 PRO 52 12.23 +/- 0.54 0.016% * 0.9854% (1.00 10.00 0.02 0.02) = 0.000% T QB GLN 32 - HD2 PRO 52 26.68 +/- 0.48 0.000% * 0.1950% (0.20 10.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HD2 PRO 52 28.80 +/- 1.39 0.000% * 0.0977% (0.99 1.00 0.02 0.02) = 0.000% HB VAL 24 - HD2 PRO 52 23.53 +/- 0.92 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HD2 PRO 52 27.57 +/- 1.24 0.000% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HD2 PRO 52 37.35 +/- 1.62 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 = 5.09, residual support = 205.9: * O T HB2 PRO 52 - HA PRO 52 2.73 +/- 0.00 99.996% * 99.5699% (1.00 10.00 5.09 205.94) = 100.000% kept T HG2 MET 96 - HA PRO 52 19.39 +/- 0.49 0.001% * 0.3737% (0.38 10.00 0.02 0.02) = 0.000% HB2 ASP- 62 - HA PRO 52 15.43 +/- 0.68 0.003% * 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 = 6.09, residual support = 205.9: * O T HB3 PRO 52 - HA PRO 52 2.30 +/- 0.00 95.758% * 99.2796% (1.00 10.00 6.09 205.94) = 99.998% kept HG2 ARG+ 54 - HA PRO 52 4.91 +/- 0.97 3.775% * 0.0373% (0.38 1.00 0.02 0.02) = 0.001% HG2 PRO 93 - HA PRO 52 5.65 +/- 0.29 0.464% * 0.0306% (0.31 1.00 0.02 1.30) = 0.000% T QB LYS+ 81 - HA PRO 52 18.42 +/- 0.55 0.000% * 0.1532% (0.15 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - HA PRO 52 18.12 +/- 0.86 0.000% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA PRO 52 15.55 +/- 0.84 0.001% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA PRO 52 21.29 +/- 0.85 0.000% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA PRO 52 22.63 +/- 0.69 0.000% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA PRO 52 19.64 +/- 0.44 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HB VAL 41 - HA PRO 52 24.24 +/- 0.72 0.000% * 0.0759% (0.76 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA PRO 52 23.74 +/- 0.40 0.000% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA PRO 52 26.74 +/- 0.86 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA PRO 52 27.04 +/- 0.42 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HA PRO 52 25.14 +/- 0.45 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 502 (2.32, 4.51, 65.44 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 205.9: * O T HG2 PRO 52 - HA PRO 52 3.96 +/- 0.03 95.440% * 99.6094% (1.00 10.00 5.98 205.94) = 99.997% kept HG2 MET 92 - HA PRO 52 7.42 +/- 1.43 4.182% * 0.0644% (0.65 1.00 0.02 0.02) = 0.003% QG GLU- 114 - HA PRO 52 10.95 +/- 0.75 0.235% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HA PRO 52 11.94 +/- 0.72 0.136% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HA PRO 52 19.17 +/- 0.52 0.008% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HA PRO 52 31.98 +/- 0.48 0.000% * 0.0942% (0.95 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA PRO 52 35.52 +/- 0.59 0.000% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.44 A, kept. Peak 503 (2.08, 4.51, 65.44 ppm): 8 chemical-shift based assignments, quality = 0.995, support = 0.0199, residual support = 204.8: * O T HG3 PRO 52 - HA PRO 52 3.89 +/- 0.03 93.863% * 43.4641% (1.00 10.00 0.02 205.94) = 99.456% kept T HG2 PRO 58 - HA PRO 52 10.08 +/- 0.80 0.334% * 43.4641% (1.00 10.00 0.02 0.02) = 0.354% HB2 PRO 93 - HA PRO 52 6.31 +/- 0.45 5.800% * 1.3415% (0.31 1.00 0.02 1.30) = 0.190% HB2 GLU- 14 - HA PRO 52 30.10 +/- 1.31 0.000% * 4.3079% (0.99 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA PRO 52 27.31 +/- 1.28 0.001% * 1.6313% (0.38 1.00 0.02 0.02) = 0.000% HB VAL 24 - HA PRO 52 26.69 +/- 0.87 0.001% * 0.6706% (0.15 1.00 0.02 0.02) = 0.000% QB GLN 32 - HA PRO 52 28.49 +/- 0.44 0.001% * 0.8601% (0.20 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HA PRO 52 38.33 +/- 1.59 0.000% * 4.2603% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 20 structures by 0.82 A, eliminated. Peak unassigned. Peak 504 (3.98, 4.51, 65.44 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 0.02, residual support = 205.9: * O T HD2 PRO 52 - HA PRO 52 3.98 +/- 0.00 99.802% * 65.1229% (1.00 10.00 0.02 205.94) = 99.986% kept HA SER 48 - HA PRO 52 11.67 +/- 0.32 0.160% * 4.7289% (0.73 1.00 0.02 0.02) = 0.012% HA ALA 88 - HA PRO 52 18.37 +/- 0.57 0.010% * 6.0116% (0.92 1.00 0.02 0.02) = 0.001% QB SER 85 - HA PRO 52 19.08 +/- 0.68 0.008% * 3.1699% (0.49 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HA PRO 52 21.02 +/- 0.63 0.005% * 3.6870% (0.57 1.00 0.02 0.02) = 0.000% HA VAL 18 - HA PRO 52 20.64 +/- 0.59 0.005% * 1.8107% (0.28 1.00 0.02 0.02) = 0.000% HA ALA 120 - HA PRO 52 20.75 +/- 0.71 0.005% * 1.2888% (0.20 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HA PRO 52 25.83 +/- 0.73 0.001% * 3.1699% (0.49 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HA PRO 52 24.37 +/- 0.55 0.002% * 2.2214% (0.34 1.00 0.02 0.02) = 0.000% HA GLN 32 - HA PRO 52 31.38 +/- 0.36 0.000% * 6.1604% (0.95 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HA PRO 52 30.76 +/- 0.41 0.000% * 1.6239% (0.25 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HA PRO 52 32.11 +/- 0.47 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 = 5.09, residual support = 205.9: * O T HA PRO 52 - HB2 PRO 52 2.73 +/- 0.00 99.548% * 99.4915% (1.00 10.00 5.09 205.94) = 100.000% kept HA LYS+ 111 - HB2 PRO 52 7.64 +/- 0.55 0.228% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 91 - HB2 PRO 52 8.86 +/- 0.88 0.127% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB2 PRO 52 11.15 +/- 0.37 0.022% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA VAL 107 - HG2 MET 96 9.73 +/- 0.68 0.055% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% T HA PRO 52 - HG2 MET 96 19.39 +/- 0.49 0.001% * 0.2923% (0.29 10.00 0.02 0.02) = 0.000% HA TRP 27 - HG2 MET 96 12.04 +/- 0.80 0.015% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA LYS+ 111 - HG2 MET 96 16.83 +/- 0.65 0.002% * 0.0189% (0.19 1.00 0.02 0.02) = 0.000% HA ALA 91 - HG2 MET 96 15.22 +/- 0.61 0.003% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% HA TRP 27 - HB2 PRO 52 22.34 +/- 0.52 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 = 6.04, residual support = 205.9: * O T HB3 PRO 52 - HB2 PRO 52 1.75 +/- 0.00 94.543% * 98.7825% (1.00 10.00 6.04 205.94) = 99.998% kept HG2 PRO 93 - HB2 PRO 52 3.22 +/- 0.47 3.316% * 0.0305% (0.31 1.00 0.02 1.30) = 0.001% HG12 ILE 103 - HG2 MET 96 3.80 +/- 0.70 1.977% * 0.0260% (0.26 1.00 0.02 9.34) = 0.001% HG2 ARG+ 54 - HB2 PRO 52 6.88 +/- 0.83 0.041% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG2 MET 96 5.77 +/- 0.58 0.092% * 0.0119% (0.12 1.00 0.02 9.34) = 0.000% HB VAL 41 - HG2 MET 96 8.44 +/- 1.52 0.016% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 MET 96 8.77 +/- 0.55 0.007% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HG2 MET 96 8.96 +/- 0.55 0.006% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HG2 MET 96 18.53 +/- 0.55 0.000% * 0.2902% (0.29 10.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HB2 PRO 52 16.74 +/- 0.62 0.000% * 0.1524% (0.15 10.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 MET 96 14.39 +/- 0.54 0.000% * 0.0448% (0.05 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 PRO 52 13.36 +/- 0.90 0.001% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HB2 PRO 52 17.57 +/- 0.79 0.000% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG2 MET 96 14.95 +/- 0.51 0.000% * 0.0164% (0.17 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HB2 PRO 52 20.22 +/- 0.64 0.000% * 0.0886% (0.90 1.00 0.02 0.02) = 0.000% HG LEU 123 - HB2 PRO 52 20.64 +/- 0.80 0.000% * 0.0988% (1.00 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG2 MET 96 14.10 +/- 0.48 0.000% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 PRO 52 17.65 +/- 0.42 0.000% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 MET 96 13.55 +/- 0.74 0.000% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG2 MET 96 14.21 +/- 0.73 0.000% * 0.0072% (0.07 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG2 MET 96 18.38 +/- 0.63 0.000% * 0.0290% (0.29 1.00 0.02 0.02) = 0.000% HB VAL 41 - HB2 PRO 52 22.34 +/- 0.85 0.000% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% HB ILE 103 - HB2 PRO 52 21.26 +/- 0.40 0.000% * 0.0406% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 MET 96 19.58 +/- 1.88 0.000% * 0.0130% (0.13 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 PRO 52 26.00 +/- 0.89 0.000% * 0.0443% (0.45 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 MET 96 21.21 +/- 0.57 0.000% * 0.0109% (0.11 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HB2 PRO 52 23.06 +/- 0.46 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 PRO 52 25.58 +/- 0.49 0.000% * 0.0246% (0.25 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 = 6.03, residual support = 205.9: * O T HG2 PRO 52 - HB2 PRO 52 2.35 +/- 0.15 96.664% * 99.2053% (1.00 10.00 6.03 205.94) = 99.998% kept HG2 MET 92 - HB2 PRO 52 5.21 +/- 1.56 3.293% * 0.0642% (0.65 1.00 0.02 0.02) = 0.002% QG GLU- 114 - HB2 PRO 52 9.49 +/- 0.79 0.027% * 0.0720% (0.73 1.00 0.02 0.02) = 0.000% T HG2 PRO 52 - HG2 MET 96 16.96 +/- 0.58 0.001% * 0.2914% (0.29 10.00 0.02 0.02) = 0.000% QG GLU- 114 - HG2 MET 96 11.92 +/- 0.89 0.007% * 0.0212% (0.21 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HB2 PRO 52 12.59 +/- 0.56 0.004% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HB2 PRO 52 17.85 +/- 0.63 0.001% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HG2 MET 96 16.18 +/- 0.68 0.001% * 0.0233% (0.24 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HG2 MET 96 16.01 +/- 0.60 0.001% * 0.0189% (0.19 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HG2 MET 96 20.16 +/- 0.91 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HG2 MET 96 19.30 +/- 0.78 0.000% * 0.0189% (0.19 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HB2 PRO 52 30.25 +/- 0.61 0.000% * 0.0938% (0.95 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HG2 MET 96 19.65 +/- 0.28 0.000% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HB2 PRO 52 33.73 +/- 0.56 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 = 6.0, residual support = 205.9: * O T HG3 PRO 52 - HB2 PRO 52 2.75 +/- 0.15 92.078% * 98.0617% (1.00 10.00 6.00 205.94) = 99.997% kept HB2 PRO 93 - HB2 PRO 52 4.40 +/- 0.60 7.870% * 0.0303% (0.31 1.00 0.02 1.30) = 0.003% T HG2 PRO 58 - HB2 PRO 52 10.53 +/- 0.67 0.033% * 0.9806% (1.00 10.00 0.02 0.02) = 0.000% T HG3 PRO 52 - HG2 MET 96 18.05 +/- 0.68 0.001% * 0.2881% (0.29 10.00 0.02 0.02) = 0.000% T HG2 PRO 58 - HG2 MET 96 18.42 +/- 0.31 0.001% * 0.2881% (0.29 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HG2 MET 96 13.49 +/- 0.43 0.007% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% QB GLN 32 - HG2 MET 96 14.30 +/- 0.77 0.005% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% HB VAL 24 - HG2 MET 96 15.99 +/- 1.12 0.003% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HG2 MET 96 23.11 +/- 1.26 0.000% * 0.0286% (0.29 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HG2 MET 96 19.89 +/- 1.12 0.001% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HB2 PRO 52 29.46 +/- 1.34 0.000% * 0.0972% (0.99 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HB2 PRO 52 26.57 +/- 1.09 0.000% * 0.0368% (0.38 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HG2 MET 96 29.79 +/- 3.54 0.000% * 0.0282% (0.29 1.00 0.02 0.02) = 0.000% HB VAL 24 - HB2 PRO 52 24.80 +/- 0.91 0.000% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% QB GLN 32 - HB2 PRO 52 26.78 +/- 0.54 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HB2 PRO 52 37.69 +/- 1.80 0.000% * 0.0961% (0.98 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 = 6.58, residual support = 205.9: * O T HD2 PRO 52 - HB2 PRO 52 3.85 +/- 0.00 99.272% * 99.0230% (1.00 10.00 6.58 205.94) = 100.000% kept HA SER 48 - HB2 PRO 52 11.42 +/- 0.58 0.158% * 0.0719% (0.73 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG2 MET 96 11.02 +/- 0.60 0.194% * 0.0269% (0.27 1.00 0.02 0.02) = 0.000% T HD2 PRO 52 - HG2 MET 96 18.38 +/- 0.41 0.009% * 0.2909% (0.29 10.00 0.02 0.02) = 0.000% HA ALA 88 - HB2 PRO 52 15.80 +/- 0.57 0.021% * 0.0914% (0.92 1.00 0.02 0.02) = 0.000% QB SER 85 - HG2 MET 96 11.84 +/- 0.52 0.122% * 0.0142% (0.14 1.00 0.02 0.02) = 0.000% HA GLN 32 - HG2 MET 96 14.45 +/- 0.88 0.038% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% QB SER 85 - HB2 PRO 52 16.98 +/- 0.69 0.014% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG2 MET 96 14.17 +/- 1.07 0.045% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% HA VAL 18 - HG2 MET 96 14.16 +/- 0.67 0.042% * 0.0081% (0.08 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HB2 PRO 52 20.71 +/- 0.64 0.004% * 0.0561% (0.57 1.00 0.02 0.02) = 0.000% HA VAL 18 - HB2 PRO 52 19.68 +/- 0.62 0.006% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HG2 MET 96 18.57 +/- 0.67 0.008% * 0.0165% (0.17 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HG2 MET 96 16.40 +/- 0.84 0.018% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HA SER 48 - HG2 MET 96 19.63 +/- 0.58 0.006% * 0.0211% (0.21 1.00 0.02 0.02) = 0.000% HA ALA 120 - HB2 PRO 52 19.95 +/- 0.64 0.005% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB2 PRO 52 22.20 +/- 0.60 0.003% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HG2 MET 96 16.63 +/- 0.84 0.016% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% HA ALA 120 - HG2 MET 96 17.53 +/- 0.44 0.011% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 PRO 52 25.38 +/- 0.71 0.001% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG2 MET 96 20.78 +/- 0.86 0.004% * 0.0142% (0.14 1.00 0.02 0.02) = 0.000% HA GLN 32 - HB2 PRO 52 29.37 +/- 0.46 0.001% * 0.0937% (0.95 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HB2 PRO 52 28.95 +/- 0.53 0.001% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HB2 PRO 52 30.36 +/- 0.54 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.67 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 = 6.09, residual support = 205.9: * O T HA PRO 52 - HB3 PRO 52 2.30 +/- 0.00 99.877% * 99.6990% (1.00 10.00 6.09 205.94) = 100.000% kept HA LYS+ 111 - HB3 PRO 52 8.09 +/- 0.68 0.060% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 91 - HB3 PRO 52 9.28 +/- 0.98 0.035% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB3 PRO 52 12.43 +/- 0.42 0.004% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA ALA 91 - QB LYS+ 81 9.81 +/- 0.64 0.018% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% T HA PRO 52 - QB LYS+ 81 18.42 +/- 0.55 0.000% * 0.1144% (0.11 10.00 0.02 0.02) = 0.000% HA TRP 27 - QB LYS+ 81 12.19 +/- 0.39 0.005% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HA TRP 27 - HB3 PRO 52 23.91 +/- 0.54 0.000% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% HA LYS+ 111 - QB LYS+ 81 21.36 +/- 0.43 0.000% * 0.0074% (0.07 1.00 0.02 0.02) = 0.000% HA VAL 107 - QB LYS+ 81 18.51 +/- 0.35 0.000% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.54 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 = 6.04, residual support = 205.9: * O T HB2 PRO 52 - HB3 PRO 52 1.75 +/- 0.00 99.999% * 99.4073% (1.00 10.00 6.04 205.94) = 100.000% kept T HG2 MET 96 - HB3 PRO 52 18.53 +/- 0.55 0.000% * 0.3731% (0.38 10.00 0.02 0.02) = 0.000% T HB2 PRO 52 - QB LYS+ 81 16.74 +/- 0.62 0.000% * 0.1140% (0.11 10.00 0.02 0.02) = 0.000% T HG2 MET 96 - QB LYS+ 81 14.39 +/- 0.54 0.000% * 0.0428% (0.04 10.00 0.02 0.02) = 0.000% HB2 ASP- 62 - HB3 PRO 52 16.58 +/- 0.61 0.000% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% HB2 ASP- 62 - QB LYS+ 81 23.61 +/- 0.42 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 = 6.11, residual support = 205.9: * O T HG2 PRO 52 - HB3 PRO 52 2.89 +/- 0.19 92.478% * 99.4355% (1.00 10.00 6.11 205.94) = 99.995% kept HG2 MET 92 - HB3 PRO 52 5.41 +/- 1.44 6.953% * 0.0643% (0.65 1.00 0.02 0.02) = 0.005% HB2 GLU- 79 - QB LYS+ 81 7.00 +/- 0.17 0.484% * 0.0091% (0.09 1.00 0.02 1.40) = 0.000% QG GLU- 114 - HB3 PRO 52 10.35 +/- 0.73 0.051% * 0.0722% (0.73 1.00 0.02 0.02) = 0.000% T HG2 PRO 52 - QB LYS+ 81 15.04 +/- 0.52 0.005% * 0.1141% (0.11 10.00 0.02 0.02) = 0.000% HB2 PRO 58 - HB3 PRO 52 13.64 +/- 0.65 0.009% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HB3 PRO 52 18.96 +/- 0.68 0.001% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - QB LYS+ 81 14.18 +/- 0.48 0.007% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% HG2 MET 92 - QB LYS+ 81 13.88 +/- 1.31 0.009% * 0.0074% (0.07 1.00 0.02 0.02) = 0.000% QG GLU- 114 - QB LYS+ 81 18.76 +/- 0.65 0.001% * 0.0083% (0.08 1.00 0.02 0.02) = 0.000% T HB2 PRO 58 - QB LYS+ 81 23.35 +/- 0.33 0.000% * 0.0176% (0.02 10.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HB3 PRO 52 31.63 +/- 0.66 0.000% * 0.0941% (0.95 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - QB LYS+ 81 24.40 +/- 0.81 0.000% * 0.0074% (0.07 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HB3 PRO 52 35.44 +/- 0.55 0.000% * 0.0643% (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 515 (2.08, 1.84, 32.81 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 6.08, residual support = 205.9: * O T HG3 PRO 52 - HB3 PRO 52 2.37 +/- 0.19 99.016% * 98.1909% (1.00 10.00 6.08 205.94) = 99.997% kept T HB2 PRO 93 - HB3 PRO 52 6.09 +/- 0.61 0.907% * 0.3031% (0.31 10.00 0.02 1.30) = 0.003% T HG2 PRO 58 - HB3 PRO 52 11.57 +/- 0.76 0.008% * 0.9819% (1.00 10.00 0.02 0.02) = 0.000% T HG3 PRO 52 - QB LYS+ 81 15.64 +/- 0.82 0.002% * 0.1126% (0.11 10.00 0.02 0.02) = 0.000% HB VAL 24 - QB LYS+ 81 8.50 +/- 0.65 0.064% * 0.0017% (0.02 1.00 0.02 0.02) = 0.000% T HG2 PRO 58 - QB LYS+ 81 22.64 +/- 0.32 0.000% * 0.1126% (0.11 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - QB LYS+ 81 14.62 +/- 0.39 0.002% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HB3 PRO 52 31.04 +/- 1.33 0.000% * 0.0973% (0.99 1.00 0.02 0.02) = 0.000% QB GLN 32 - QB LYS+ 81 16.64 +/- 0.61 0.001% * 0.0022% (0.02 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HB3 PRO 52 28.18 +/- 1.12 0.000% * 0.0369% (0.38 1.00 0.02 0.02) = 0.000% HB VAL 24 - HB3 PRO 52 26.08 +/- 0.97 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - QB LYS+ 81 24.75 +/- 1.08 0.000% * 0.0112% (0.11 1.00 0.02 0.02) = 0.000% QB GLN 32 - HB3 PRO 52 28.24 +/- 0.57 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HB3 PRO 52 39.28 +/- 1.74 0.000% * 0.0962% (0.98 1.00 0.02 0.02) = 0.000% HG2 MET 11 - QB LYS+ 81 32.04 +/- 2.18 0.000% * 0.0110% (0.11 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - QB LYS+ 81 27.69 +/- 0.72 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 = 205.1: * O T HD2 PRO 52 - HB3 PRO 52 4.04 +/- 0.00 57.699% * 32.6192% (1.00 10.00 0.02 205.94) = 99.611% kept QB SER 85 - QB LYS+ 81 4.67 +/- 0.29 25.465% * 0.1821% (0.06 1.00 0.02 0.02) = 0.245% HB2 SER 82 - QB LYS+ 81 5.21 +/- 0.61 15.764% * 0.1276% (0.04 1.00 0.02 13.09) = 0.106% HA ALA 88 - QB LYS+ 81 8.27 +/- 0.36 0.800% * 0.3454% (0.11 1.00 0.02 0.02) = 0.015% HA SER 48 - HB3 PRO 52 11.92 +/- 0.65 0.093% * 2.3686% (0.73 1.00 0.02 0.02) = 0.012% T HD2 PRO 52 - QB LYS+ 81 15.27 +/- 0.49 0.020% * 3.7418% (0.11 10.00 0.02 0.02) = 0.004% HA ALA 88 - HB3 PRO 52 16.68 +/- 0.61 0.012% * 3.0111% (0.92 1.00 0.02 0.02) = 0.002% HA SER 48 - QB LYS+ 81 11.77 +/- 0.70 0.101% * 0.2717% (0.08 1.00 0.02 0.02) = 0.001% T HA GLN 32 - QB LYS+ 81 18.94 +/- 0.47 0.006% * 3.5396% (0.11 10.00 0.02 0.02) = 0.001% QB SER 85 - HB3 PRO 52 17.77 +/- 0.75 0.008% * 1.5877% (0.49 1.00 0.02 0.02) = 0.001% T HA GLU- 29 - QB LYS+ 81 16.74 +/- 0.38 0.012% * 0.9330% (0.03 10.00 0.02 0.02) = 0.001% T HA GLN 32 - HB3 PRO 52 31.02 +/- 0.48 0.000% * 30.8564% (0.95 10.00 0.02 0.02) = 0.000% HA LYS+ 65 - HB3 PRO 52 22.22 +/- 0.63 0.002% * 1.8467% (0.57 1.00 0.02 0.02) = 0.000% T HA GLU- 29 - HB3 PRO 52 30.54 +/- 0.55 0.000% * 8.1337% (0.25 10.00 0.02 0.02) = 0.000% HA VAL 18 - HB3 PRO 52 21.34 +/- 0.61 0.003% * 0.9069% (0.28 1.00 0.02 0.02) = 0.000% HA ALA 120 - HB3 PRO 52 21.21 +/- 0.72 0.003% * 0.6455% (0.20 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB3 PRO 52 23.31 +/- 0.66 0.002% * 1.1127% (0.34 1.00 0.02 0.02) = 0.000% T HA LYS+ 33 - QB LYS+ 81 21.48 +/- 0.54 0.003% * 0.5773% (0.02 10.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HB3 PRO 52 32.07 +/- 0.54 0.000% * 5.0330% (0.15 10.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB3 PRO 52 26.95 +/- 0.71 0.001% * 1.5877% (0.49 1.00 0.02 0.02) = 0.000% HA VAL 18 - QB LYS+ 81 18.89 +/- 0.41 0.006% * 0.1040% (0.03 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - QB LYS+ 81 24.59 +/- 0.37 0.001% * 0.2118% (0.06 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QB LYS+ 81 25.75 +/- 0.38 0.001% * 0.1821% (0.06 1.00 0.02 0.02) = 0.000% HA ALA 120 - QB LYS+ 81 27.76 +/- 0.47 0.001% * 0.0740% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 20 structures by 0.88 A, eliminated. Peak unassigned. Peak 517 (4.51, 2.32, 28.73 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 205.9: * O T HA PRO 52 - HG2 PRO 52 3.96 +/- 0.03 94.980% * 99.8323% (1.00 10.00 5.98 205.94) = 99.998% kept HA ALA 91 - HG2 PRO 52 7.06 +/- 0.77 4.434% * 0.0308% (0.31 1.00 0.02 0.02) = 0.001% HA LYS+ 111 - HG2 PRO 52 9.74 +/- 0.66 0.471% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HA VAL 107 - HG2 PRO 52 12.33 +/- 0.58 0.111% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% HA TRP 27 - HG2 PRO 52 21.45 +/- 0.49 0.004% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.08 A, kept. Peak 518 (2.63, 2.32, 28.73 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.03, residual support = 205.9: * O T HB2 PRO 52 - HG2 PRO 52 2.35 +/- 0.15 99.998% * 99.5699% (1.00 10.00 6.03 205.94) = 100.000% kept T HG2 MET 96 - HG2 PRO 52 16.96 +/- 0.58 0.001% * 0.3737% (0.38 10.00 0.02 0.02) = 0.000% HB2 ASP- 62 - HG2 PRO 52 16.55 +/- 0.77 0.001% * 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 = 6.11, residual support = 205.9: * O T HB3 PRO 52 - HG2 PRO 52 2.89 +/- 0.19 86.387% * 99.2796% (1.00 10.00 6.11 205.94) = 99.995% kept HG2 PRO 93 - HG2 PRO 52 4.25 +/- 0.81 13.200% * 0.0306% (0.31 1.00 0.02 1.30) = 0.005% HG2 ARG+ 54 - HG2 PRO 52 7.37 +/- 0.50 0.381% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 PRO 52 15.04 +/- 0.52 0.005% * 0.1532% (0.15 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 PRO 52 11.67 +/- 0.74 0.021% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG2 PRO 52 18.68 +/- 0.92 0.001% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG2 PRO 52 20.37 +/- 0.67 0.001% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG2 PRO 52 22.33 +/- 0.85 0.000% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 PRO 52 18.74 +/- 0.56 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HB VAL 41 - HG2 PRO 52 22.38 +/- 0.92 0.000% * 0.0759% (0.76 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG2 PRO 52 21.51 +/- 0.51 0.001% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 PRO 52 26.94 +/- 1.05 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG2 PRO 52 25.29 +/- 0.62 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HG2 PRO 52 23.42 +/- 0.61 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 = 5.96, residual support = 205.9: * O T HG3 PRO 52 - HG2 PRO 52 1.75 +/- 0.00 99.478% * 98.7160% (1.00 10.00 5.96 205.94) = 100.000% kept HB2 PRO 93 - HG2 PRO 52 4.46 +/- 0.77 0.521% * 0.0305% (0.31 1.00 0.02 1.30) = 0.000% T HG2 PRO 58 - HG2 PRO 52 12.16 +/- 0.83 0.001% * 0.9872% (1.00 10.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HG2 PRO 52 29.28 +/- 1.46 0.000% * 0.0978% (0.99 1.00 0.02 0.02) = 0.000% HB VAL 24 - HG2 PRO 52 23.34 +/- 0.83 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HG2 PRO 52 27.35 +/- 1.16 0.000% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% QB GLN 32 - HG2 PRO 52 26.24 +/- 0.53 0.000% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HG2 PRO 52 37.70 +/- 1.85 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 = 6.58, residual support = 205.9: * O T HD2 PRO 52 - HG2 PRO 52 2.36 +/- 0.17 99.968% * 99.4673% (1.00 10.00 6.58 205.94) = 100.000% kept HA SER 48 - HG2 PRO 52 9.53 +/- 0.73 0.028% * 0.0722% (0.73 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG2 PRO 52 14.68 +/- 0.57 0.002% * 0.0918% (0.92 1.00 0.02 0.02) = 0.000% QB SER 85 - HG2 PRO 52 15.64 +/- 0.65 0.001% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HG2 PRO 52 21.49 +/- 0.83 0.000% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG2 PRO 52 20.67 +/- 0.45 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HA VAL 18 - HG2 PRO 52 19.72 +/- 0.77 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HA ALA 120 - HG2 PRO 52 21.68 +/- 0.75 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA GLN 32 - HG2 PRO 52 28.90 +/- 0.50 0.000% * 0.0941% (0.95 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG2 PRO 52 25.82 +/- 0.82 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HG2 PRO 52 28.14 +/- 0.53 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HG2 PRO 52 30.07 +/- 0.64 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 = 5.94, residual support = 205.9: * O T HA PRO 52 - HG3 PRO 52 3.89 +/- 0.03 94.768% * 98.8988% (1.00 10.00 5.94 205.94) = 99.995% kept T HA PRO 52 - HG2 PRO 58 10.08 +/- 0.80 0.344% * 0.8007% (0.81 10.00 0.02 0.02) = 0.003% HA ALA 91 - HG3 PRO 52 7.35 +/- 0.91 3.984% * 0.0305% (0.31 1.00 0.02 0.02) = 0.001% HA LYS+ 111 - HG3 PRO 52 9.86 +/- 0.64 0.388% * 0.0640% (0.65 1.00 0.02 0.02) = 0.000% HA LYS+ 111 - HG2 PRO 58 10.15 +/- 0.80 0.349% * 0.0518% (0.52 1.00 0.02 0.02) = 0.000% HA VAL 107 - HG2 PRO 58 12.63 +/- 0.62 0.085% * 0.0158% (0.16 1.00 0.02 0.02) = 0.000% HA VAL 107 - HG3 PRO 52 13.07 +/- 0.37 0.067% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HA ALA 91 - HG2 PRO 58 17.99 +/- 0.54 0.010% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% HA TRP 27 - HG3 PRO 52 22.73 +/- 0.93 0.002% * 0.0520% (0.53 1.00 0.02 0.02) = 0.000% HA TRP 27 - HG2 PRO 58 23.00 +/- 0.46 0.002% * 0.0421% (0.43 1.00 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.36 A, kept. Peak 524 (2.63, 2.08, 28.73 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 205.9: * O T HB2 PRO 52 - HG3 PRO 52 2.75 +/- 0.15 98.908% * 98.4337% (1.00 10.00 6.00 205.94) = 99.999% kept HB2 ASP- 62 - HG2 PRO 58 6.18 +/- 0.66 1.053% * 0.0451% (0.46 1.00 0.02 0.02) = 0.000% T HB2 PRO 52 - HG2 PRO 58 10.53 +/- 0.67 0.036% * 0.7969% (0.81 10.00 0.02 0.02) = 0.000% T HG2 MET 96 - HG3 PRO 52 18.05 +/- 0.68 0.001% * 0.3694% (0.38 10.00 0.02 0.02) = 0.000% T HG2 MET 96 - HG2 PRO 58 18.42 +/- 0.31 0.001% * 0.2991% (0.30 10.00 0.02 0.02) = 0.000% HB2 ASP- 62 - HG3 PRO 52 17.62 +/- 0.52 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 = 6.08, residual support = 205.9: * O T HB3 PRO 52 - HG3 PRO 52 2.37 +/- 0.19 98.412% * 97.4419% (1.00 10.00 6.08 205.94) = 99.996% kept T HG2 PRO 93 - HG3 PRO 52 5.18 +/- 0.52 1.356% * 0.3008% (0.31 10.00 0.02 1.30) = 0.004% T HB3 PRO 52 - HG2 PRO 58 11.57 +/- 0.76 0.008% * 0.7889% (0.81 10.00 0.02 0.02) = 0.000% T HG2 PRO 93 - HG2 PRO 58 10.09 +/- 0.69 0.019% * 0.2435% (0.25 10.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 PRO 52 7.71 +/- 0.62 0.123% * 0.0366% (0.38 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 PRO 58 9.13 +/- 1.07 0.042% * 0.0296% (0.30 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG2 PRO 58 10.11 +/- 0.51 0.018% * 0.0447% (0.46 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG2 PRO 58 12.63 +/- 0.75 0.005% * 0.0789% (0.81 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG3 PRO 52 15.64 +/- 0.82 0.002% * 0.1503% (0.15 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 PRO 52 12.26 +/- 0.97 0.010% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 PRO 58 15.79 +/- 0.43 0.001% * 0.0269% (0.28 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 PRO 52 21.42 +/- 0.77 0.000% * 0.0874% (0.90 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 PRO 52 19.70 +/- 0.68 0.000% * 0.0552% (0.57 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 PRO 58 18.12 +/- 0.61 0.001% * 0.0354% (0.36 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 PRO 58 22.64 +/- 0.32 0.000% * 0.1217% (0.12 10.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG2 PRO 58 20.89 +/- 0.83 0.000% * 0.0707% (0.73 1.00 0.02 0.02) = 0.000% HB VAL 41 - HG2 PRO 58 20.33 +/- 0.52 0.000% * 0.0603% (0.62 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 PRO 52 23.25 +/- 0.79 0.000% * 0.0974% (1.00 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 PRO 52 19.67 +/- 0.49 0.000% * 0.0332% (0.34 1.00 0.02 0.02) = 0.000% HB VAL 41 - HG3 PRO 52 23.67 +/- 1.00 0.000% * 0.0745% (0.76 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG3 PRO 52 22.46 +/- 0.57 0.000% * 0.0401% (0.41 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG2 PRO 58 22.29 +/- 0.47 0.000% * 0.0324% (0.33 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 PRO 58 21.20 +/- 0.44 0.000% * 0.0156% (0.16 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG2 PRO 58 23.38 +/- 0.37 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HG2 PRO 58 22.46 +/- 0.52 0.000% * 0.0122% (0.12 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 PRO 52 28.18 +/- 0.91 0.000% * 0.0437% (0.45 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG3 PRO 52 26.51 +/- 0.76 0.000% * 0.0243% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HG3 PRO 52 24.32 +/- 0.56 0.000% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 0 structures by 0.03 A, kept. Peak 526 (2.32, 2.08, 28.73 ppm): 14 chemical-shift based assignments, quality = 0.994, support = 5.93, residual support = 204.7: * O T HG2 PRO 52 - HG3 PRO 52 1.75 +/- 0.00 93.810% * 86.8129% (1.00 10.00 5.96 205.94) = 99.378% kept O T HB2 PRO 58 - HG2 PRO 58 2.92 +/- 0.14 4.693% * 10.8440% (0.12 10.00 4.00 135.99) = 0.621% HG2 MET 92 - HG3 PRO 52 4.26 +/- 1.06 1.491% * 0.0562% (0.65 1.00 0.02 0.02) = 0.001% T HG2 PRO 52 - HG2 PRO 58 12.16 +/- 0.83 0.001% * 0.7028% (0.81 10.00 0.02 0.02) = 0.000% QG GLU- 114 - HG2 PRO 58 10.03 +/- 1.17 0.004% * 0.0510% (0.59 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HG3 PRO 52 11.47 +/- 0.72 0.001% * 0.0630% (0.73 1.00 0.02 0.02) = 0.000% T HB2 PRO 58 - HG3 PRO 52 14.82 +/- 0.42 0.000% * 0.1339% (0.15 10.00 0.02 0.02) = 0.000% HG2 MET 92 - HG2 PRO 58 15.17 +/- 1.59 0.000% * 0.0455% (0.52 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HG3 PRO 52 17.18 +/- 0.99 0.000% * 0.0695% (0.80 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HG2 PRO 58 21.71 +/- 0.49 0.000% * 0.0563% (0.65 1.00 0.02 0.02) = 0.000% T HG3 GLU- 36 - HG2 PRO 58 31.13 +/- 1.07 0.000% * 0.4547% (0.52 10.00 0.02 0.02) = 0.000% T HG3 GLU- 36 - HG3 PRO 52 34.86 +/- 0.74 0.000% * 0.5616% (0.65 10.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HG3 PRO 52 30.08 +/- 1.03 0.000% * 0.0821% (0.95 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HG2 PRO 58 32.00 +/- 0.42 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 = 6.58, residual support = 205.9: * O T HD2 PRO 52 - HG3 PRO 52 2.81 +/- 0.17 99.881% * 96.1754% (1.00 10.00 6.58 205.94) = 100.000% kept T HD2 PRO 52 - HG2 PRO 58 12.23 +/- 0.54 0.016% * 0.7786% (0.81 10.00 0.02 0.02) = 0.000% HA SER 48 - HG3 PRO 52 10.16 +/- 0.86 0.059% * 0.0698% (0.73 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HG2 PRO 58 12.60 +/- 0.34 0.013% * 0.0441% (0.46 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 PRO 52 15.23 +/- 0.62 0.004% * 0.0888% (0.92 1.00 0.02 0.02) = 0.000% HA ALA 120 - HG2 PRO 58 12.72 +/- 0.60 0.013% * 0.0154% (0.16 1.00 0.02 0.02) = 0.000% QB SER 85 - HG3 PRO 52 16.19 +/- 0.81 0.003% * 0.0468% (0.49 1.00 0.02 0.02) = 0.000% HA SER 48 - HG2 PRO 58 16.97 +/- 0.34 0.002% * 0.0565% (0.59 1.00 0.02 0.02) = 0.000% HA VAL 18 - HG2 PRO 58 15.32 +/- 0.21 0.004% * 0.0216% (0.23 1.00 0.02 0.02) = 0.000% T HA GLN 32 - HG2 PRO 58 28.61 +/- 0.48 0.000% * 0.7365% (0.77 10.00 0.02 0.02) = 0.000% T HA GLN 32 - HG3 PRO 52 30.18 +/- 0.81 0.000% * 0.9098% (0.95 10.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG2 PRO 58 18.14 +/- 0.50 0.001% * 0.0379% (0.39 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG2 PRO 58 22.81 +/- 0.59 0.000% * 0.0719% (0.75 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HG3 PRO 52 22.74 +/- 0.71 0.000% * 0.0545% (0.57 1.00 0.02 0.02) = 0.000% T HA GLU- 29 - HG3 PRO 52 29.43 +/- 0.91 0.000% * 0.2398% (0.25 10.00 0.02 0.02) = 0.000% T HA GLU- 29 - HG2 PRO 58 28.79 +/- 0.42 0.000% * 0.1941% (0.20 10.00 0.02 0.02) = 0.000% HB2 SER 82 - HG3 PRO 52 21.53 +/- 0.88 0.001% * 0.0328% (0.34 1.00 0.02 0.02) = 0.000% HA VAL 18 - HG3 PRO 52 21.10 +/- 0.86 0.001% * 0.0267% (0.28 1.00 0.02 0.02) = 0.000% QB SER 85 - HG2 PRO 58 23.00 +/- 0.48 0.000% * 0.0379% (0.39 1.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HG2 PRO 58 28.04 +/- 0.40 0.000% * 0.1201% (0.12 10.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HG3 PRO 52 31.42 +/- 0.82 0.000% * 0.1484% (0.15 10.00 0.02 0.02) = 0.000% HA ALA 120 - HG3 PRO 52 22.55 +/- 0.55 0.000% * 0.0190% (0.20 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG3 PRO 52 27.14 +/- 0.84 0.000% * 0.0468% (0.49 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG2 PRO 58 27.32 +/- 0.68 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 = 43.1: * O T HB2 CYS 53 - HA CYS 53 2.95 +/- 0.07 97.486% * 99.5207% (1.00 10.00 2.96 43.13) = 99.998% kept HD2 PRO 58 - HA CYS 53 6.03 +/- 0.38 1.435% * 0.0524% (0.53 1.00 0.02 0.02) = 0.001% HD3 PRO 52 - HA CYS 53 6.26 +/- 0.03 1.076% * 0.0684% (0.69 1.00 0.02 48.82) = 0.001% T HB3 SER 82 - HA CYS 53 21.00 +/- 0.39 0.001% * 0.1970% (0.20 10.00 0.02 0.02) = 0.000% HA VAL 83 - HA CYS 53 18.56 +/- 0.43 0.002% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA CYS 53 23.52 +/- 0.51 0.000% * 0.0761% (0.76 1.00 0.02 0.02) = 0.000% HA GLU- 100 - HA CYS 53 25.69 +/- 0.43 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 = 3.16, residual support = 43.1: * O T HB3 CYS 53 - HA CYS 53 2.72 +/- 0.13 90.764% * 99.5685% (1.00 10.00 3.16 43.13) = 99.991% kept HD3 PRO 93 - HA CYS 53 4.80 +/- 0.77 5.310% * 0.0942% (0.95 1.00 0.02 0.02) = 0.006% QB PHE 55 - HA CYS 53 4.93 +/- 0.65 3.293% * 0.0864% (0.87 1.00 0.02 0.02) = 0.003% HB2 PHE 59 - HA CYS 53 6.80 +/- 0.69 0.474% * 0.0604% (0.61 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HA CYS 53 7.88 +/- 0.42 0.158% * 0.0987% (0.99 1.00 0.02 30.57) = 0.000% HD3 PRO 68 - HA CYS 53 20.32 +/- 0.64 0.001% * 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 = 43.1: * O T HA CYS 53 - HB2 CYS 53 2.95 +/- 0.07 99.991% * 98.9901% (1.00 10.00 2.96 43.13) = 100.000% kept HA ILE 19 - HB2 CYS 53 16.46 +/- 0.56 0.003% * 0.0888% (0.90 1.00 0.02 0.02) = 0.000% T HA GLU- 25 - HB2 CYS 53 24.62 +/- 0.49 0.000% * 0.6800% (0.69 10.00 0.02 0.02) = 0.000% T HA SER 82 - HB2 CYS 53 19.77 +/- 0.55 0.001% * 0.1734% (0.18 10.00 0.02 0.02) = 0.000% HA GLU- 114 - HB2 CYS 53 16.34 +/- 0.34 0.004% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HA THR 26 - HB2 CYS 53 22.89 +/- 0.47 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 = 3.22, residual support = 43.1: * O T HB3 CYS 53 - HB2 CYS 53 1.75 +/- 0.00 99.851% * 99.5685% (1.00 10.00 3.22 43.13) = 100.000% kept HD3 PRO 93 - HB2 CYS 53 6.04 +/- 0.70 0.085% * 0.0942% (0.95 1.00 0.02 0.02) = 0.000% QB PHE 55 - HB2 CYS 53 6.76 +/- 0.49 0.034% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HB2 CYS 53 7.33 +/- 0.57 0.023% * 0.0987% (0.99 1.00 0.02 30.57) = 0.000% HB2 PHE 59 - HB2 CYS 53 8.74 +/- 0.78 0.007% * 0.0604% (0.61 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HB2 CYS 53 21.22 +/- 0.73 0.000% * 0.0919% (0.92 1.00 0.02 0.02) = 0.000% Distance limit 2.87 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 = 3.16, residual support = 43.1: * O T HA CYS 53 - HB3 CYS 53 2.72 +/- 0.13 99.994% * 99.7562% (1.00 10.00 3.16 43.13) = 100.000% kept HA ILE 19 - HB3 CYS 53 16.48 +/- 0.65 0.002% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HB3 CYS 53 15.87 +/- 0.38 0.003% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA THR 26 - HB3 CYS 53 22.62 +/- 0.47 0.000% * 0.0486% (0.49 1.00 0.02 0.02) = 0.000% HA SER 82 - HB3 CYS 53 19.13 +/- 0.60 0.001% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HA GLU- 25 - HB3 CYS 53 24.23 +/- 0.44 0.000% * 0.0685% (0.69 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 = 3.22, residual support = 43.1: * O T HB2 CYS 53 - HB3 CYS 53 1.75 +/- 0.00 99.882% * 99.6975% (1.00 10.00 3.22 43.13) = 100.000% kept HD3 PRO 52 - HB3 CYS 53 5.82 +/- 0.69 0.093% * 0.0685% (0.69 1.00 0.02 48.82) = 0.000% HD2 PRO 58 - HB3 CYS 53 7.31 +/- 0.74 0.024% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% HA VAL 83 - HB3 CYS 53 17.79 +/- 0.56 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HA GLN 30 - HB3 CYS 53 22.84 +/- 0.52 0.000% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HB3 CYS 53 19.78 +/- 0.57 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA GLU- 100 - HB3 CYS 53 26.24 +/- 0.51 0.000% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.76 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 = 4.81, residual support = 162.1: * O T HB2 ARG+ 54 - HA ARG+ 54 2.66 +/- 0.07 97.195% * 98.6035% (1.00 10.00 4.81 162.06) = 99.999% kept HB ILE 119 - HA LEU 115 5.03 +/- 0.52 2.494% * 0.0263% (0.27 1.00 0.02 9.51) = 0.001% HB2 PRO 93 - HA ARG+ 54 7.55 +/- 0.46 0.206% * 0.0855% (0.87 1.00 0.02 0.02) = 0.000% HB VAL 108 - HA LEU 115 9.35 +/- 0.44 0.054% * 0.0301% (0.30 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HA LEU 115 14.16 +/- 0.63 0.005% * 0.3034% (0.31 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA LEU 115 9.92 +/- 0.43 0.038% * 0.0263% (0.27 1.00 0.02 0.02) = 0.000% HB VAL 108 - HA ARG+ 54 15.47 +/- 0.83 0.003% * 0.0977% (0.99 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA ARG+ 54 15.23 +/- 0.61 0.003% * 0.0855% (0.87 1.00 0.02 0.02) = 0.000% T HB2 GLU- 14 - HA ARG+ 54 25.85 +/- 1.29 0.000% * 0.1521% (0.15 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA ARG+ 54 23.48 +/- 0.60 0.000% * 0.0855% (0.87 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA LEU 115 20.95 +/- 0.49 0.000% * 0.0263% (0.27 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA ARG+ 54 24.47 +/- 0.91 0.000% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA LEU 115 21.61 +/- 0.37 0.000% * 0.0243% (0.25 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA LEU 115 18.22 +/- 0.94 0.001% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA ARG+ 54 22.80 +/- 1.72 0.000% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% T HB2 GLU- 14 - HA LEU 115 26.15 +/- 1.35 0.000% * 0.0468% (0.05 10.00 0.02 0.02) = 0.000% T HG2 MET 11 - HA ARG+ 54 34.04 +/- 1.35 0.000% * 0.1727% (0.18 10.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA LEU 115 23.12 +/- 0.69 0.000% * 0.0172% (0.17 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA ARG+ 54 30.85 +/- 0.62 0.000% * 0.0790% (0.80 1.00 0.02 0.02) = 0.000% T HG2 MET 11 - HA LEU 115 32.84 +/- 2.61 0.000% * 0.0531% (0.05 10.00 0.02 0.02) = 0.000% Distance limit 2.59 A violated in 0 structures by 0.08 A, kept. Peak 540 (1.86, 4.11, 59.18 ppm): 28 chemical-shift based assignments, quality = 1.0, support = 5.01, residual support = 162.1: * O T HG2 ARG+ 54 - HA ARG+ 54 2.79 +/- 0.62 97.355% * 96.1276% (1.00 10.00 5.01 162.06) = 99.998% kept T HB3 PRO 52 - HA ARG+ 54 7.90 +/- 0.04 0.346% * 0.3608% (0.38 10.00 0.02 0.02) = 0.001% HB ILE 56 - HA ARG+ 54 6.47 +/- 0.26 1.124% * 0.0395% (0.41 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA LEU 115 8.17 +/- 0.38 0.297% * 0.0295% (0.31 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA LEU 115 8.39 +/- 0.42 0.272% * 0.0247% (0.26 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA LEU 115 7.60 +/- 0.36 0.462% * 0.0122% (0.13 1.00 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HA LEU 115 14.46 +/- 1.10 0.016% * 0.2958% (0.31 10.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HA LEU 115 12.70 +/- 0.67 0.018% * 0.1110% (0.12 10.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HA ARG+ 54 19.41 +/- 0.37 0.002% * 0.8338% (0.87 10.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HA LEU 115 17.69 +/- 1.56 0.004% * 0.2932% (0.30 10.00 0.02 0.02) = 0.000% HG LEU 123 - HA LEU 115 10.21 +/- 0.64 0.072% * 0.0111% (0.12 1.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HA ARG+ 54 23.46 +/- 1.06 0.001% * 0.9528% (0.99 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA ARG+ 54 16.44 +/- 0.52 0.005% * 0.0803% (0.84 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HA LEU 115 21.28 +/- 0.44 0.001% * 0.2566% (0.27 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA ARG+ 54 17.96 +/- 0.55 0.002% * 0.0887% (0.92 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA LEU 115 15.27 +/- 0.41 0.007% * 0.0295% (0.31 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA ARG+ 54 20.26 +/- 0.47 0.001% * 0.0959% (1.00 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA ARG+ 54 19.66 +/- 0.53 0.001% * 0.0361% (0.38 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA LEU 115 18.89 +/- 0.75 0.002% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA LEU 115 14.53 +/- 0.79 0.009% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA ARG+ 54 24.87 +/- 0.66 0.000% * 0.0959% (1.00 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA ARG+ 54 24.97 +/- 0.55 0.000% * 0.0928% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA LEU 115 21.57 +/- 0.40 0.001% * 0.0285% (0.30 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA ARG+ 54 23.28 +/- 1.01 0.001% * 0.0168% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA ARG+ 54 23.52 +/- 0.55 0.000% * 0.0148% (0.15 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA LEU 115 22.95 +/- 0.55 0.001% * 0.0082% (0.09 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA LEU 115 21.20 +/- 0.43 0.001% * 0.0046% (0.05 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA ARG+ 54 31.62 +/- 0.64 0.000% * 0.0267% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 6 structures by 0.21 A, kept. Peak 541 (3.34, 4.11, 59.18 ppm): 12 chemical-shift based assignments, quality = 0.993, support = 4.44, residual support = 149.5: * T HD2 ARG+ 54 - HA ARG+ 54 3.97 +/- 0.61 56.612% * 73.9138% (1.00 10.00 4.50 162.06) = 91.118% kept HB3 CYS 53 - HA ARG+ 54 5.01 +/- 0.59 18.596% * 14.1078% (0.99 1.00 3.85 30.57) = 5.713% kept QB PHE 55 - HA ARG+ 54 5.12 +/- 0.07 12.649% * 11.4888% (0.80 1.00 3.88 2.32) = 3.164% kept HB2 PHE 59 - HA LEU 115 5.44 +/- 0.47 10.438% * 0.0120% (0.16 1.00 0.02 24.51) = 0.003% HD3 PRO 93 - HA ARG+ 54 8.86 +/- 0.61 0.489% * 0.0663% (0.90 1.00 0.02 0.02) = 0.001% HB2 PHE 59 - HA ARG+ 54 8.99 +/- 0.55 0.462% * 0.0389% (0.53 1.00 0.02 0.02) = 0.000% QB PHE 55 - HA LEU 115 8.62 +/- 0.46 0.575% * 0.0182% (0.25 1.00 0.02 1.14) = 0.000% T HD2 ARG+ 54 - HA LEU 115 15.92 +/- 0.53 0.014% * 0.2274% (0.31 10.00 0.02 0.02) = 0.000% HD3 PRO 93 - HA LEU 115 11.90 +/- 0.38 0.079% * 0.0204% (0.28 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HA LEU 115 12.42 +/- 0.36 0.064% * 0.0225% (0.30 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HA LEU 115 15.40 +/- 1.04 0.019% * 0.0197% (0.27 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HA ARG+ 54 21.25 +/- 1.02 0.003% * 0.0641% (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 = 4.81, residual support = 162.1: * O T HA ARG+ 54 - HB2 ARG+ 54 2.66 +/- 0.07 99.975% * 98.5625% (1.00 10.00 4.81 162.06) = 100.000% kept T HA LEU 115 - HB2 ARG+ 54 14.16 +/- 0.63 0.005% * 0.5978% (0.61 10.00 0.02 0.02) = 0.000% HA ALA 34 - HB2 GLU- 14 14.35 +/- 1.46 0.005% * 0.0065% (0.07 1.00 0.02 0.02) = 0.000% HA ALA 34 - HG2 MET 11 18.38 +/- 4.14 0.006% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HB2 ARG+ 54 17.09 +/- 0.50 0.001% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB2 ARG+ 54 21.31 +/- 0.73 0.000% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% T HA ARG+ 54 - HB2 GLU- 14 25.85 +/- 1.29 0.000% * 0.1449% (0.15 10.00 0.02 0.02) = 0.000% HA GLU- 36 - HG2 MET 11 20.20 +/- 4.74 0.003% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% T HA LEU 115 - HB2 GLU- 14 26.15 +/- 1.35 0.000% * 0.0879% (0.09 10.00 0.02 0.02) = 0.000% HA ASN 28 - HB2 GLU- 14 18.28 +/- 1.04 0.001% * 0.0094% (0.10 1.00 0.02 0.02) = 0.000% HA ALA 124 - HB2 ARG+ 54 27.21 +/- 0.95 0.000% * 0.0966% (0.98 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HB2 GLU- 14 18.40 +/- 1.66 0.001% * 0.0076% (0.08 1.00 0.02 0.02) = 0.000% HA ASN 28 - HB2 ARG+ 54 28.63 +/- 0.61 0.000% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 34 - HB2 ARG+ 54 29.37 +/- 0.64 0.000% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HA ALA 124 - HB2 GLU- 14 24.95 +/- 1.60 0.000% * 0.0142% (0.14 1.00 0.02 0.02) = 0.000% T HA ARG+ 54 - HG2 MET 11 34.04 +/- 1.35 0.000% * 0.0953% (0.10 10.00 0.02 0.02) = 0.000% T HA LEU 115 - HG2 MET 11 32.84 +/- 2.61 0.000% * 0.0578% (0.06 10.00 0.02 0.02) = 0.000% HA ASN 28 - HG2 MET 11 24.39 +/- 3.32 0.000% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HA ALA 124 - HG2 MET 11 27.66 +/- 3.67 0.000% * 0.0093% (0.09 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HB2 ARG+ 54 29.84 +/- 1.40 0.000% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HB2 GLU- 14 22.19 +/- 1.61 0.000% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB2 GLU- 14 25.92 +/- 1.12 0.000% * 0.0094% (0.10 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HB2 ARG+ 54 35.66 +/- 0.60 0.000% * 0.0519% (0.53 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HG2 MET 11 26.57 +/- 4.12 0.000% * 0.0026% (0.03 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HG2 MET 11 34.18 +/- 2.37 0.000% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HB2 GLU- 14 30.56 +/- 1.35 0.000% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HG2 MET 11 36.85 +/- 2.87 0.000% * 0.0017% (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 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 = 162.1: * O T HD2 ARG+ 54 - HB2 ARG+ 54 2.39 +/- 0.31 96.182% * 97.3460% (1.00 10.00 4.88 162.06) = 99.996% kept QB PHE 55 - HB2 ARG+ 54 4.47 +/- 0.54 3.390% * 0.0779% (0.80 1.00 0.02 2.32) = 0.003% T HD3 PRO 93 - HB2 ARG+ 54 9.33 +/- 0.83 0.042% * 0.8730% (0.90 10.00 0.02 0.02) = 0.000% HB3 CYS 53 - HB2 ARG+ 54 6.65 +/- 0.69 0.366% * 0.0965% (0.99 1.00 0.02 30.57) = 0.000% HB2 PHE 59 - HB2 ARG+ 54 10.55 +/- 0.74 0.017% * 0.0512% (0.53 1.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HB2 GLU- 14 15.47 +/- 1.53 0.002% * 0.1242% (0.13 10.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HB2 ARG+ 54 23.15 +/- 1.02 0.000% * 0.8444% (0.87 10.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HG2 MET 11 19.67 +/- 2.74 0.001% * 0.0816% (0.08 10.00 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HB2 GLU- 14 29.12 +/- 1.51 0.000% * 0.1432% (0.15 10.00 0.02 0.02) = 0.000% T HD3 PRO 93 - HB2 GLU- 14 28.82 +/- 1.30 0.000% * 0.1284% (0.13 10.00 0.02 0.02) = 0.000% HB3 CYS 53 - HB2 GLU- 14 24.89 +/- 1.60 0.000% * 0.0142% (0.15 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HB2 GLU- 14 22.66 +/- 1.24 0.000% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% QB PHE 55 - HB2 GLU- 14 25.75 +/- 1.13 0.000% * 0.0115% (0.12 1.00 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HG2 MET 11 37.24 +/- 1.62 0.000% * 0.0941% (0.10 10.00 0.02 0.02) = 0.000% T HD3 PRO 93 - HG2 MET 11 37.15 +/- 2.03 0.000% * 0.0844% (0.09 10.00 0.02 0.02) = 0.000% HB3 CYS 53 - HG2 MET 11 33.40 +/- 1.84 0.000% * 0.0093% (0.10 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HG2 MET 11 30.07 +/- 1.92 0.000% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% QB PHE 55 - HG2 MET 11 32.65 +/- 1.45 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 = 4.5, residual support = 162.1: * T HA ARG+ 54 - HD2 ARG+ 54 3.97 +/- 0.61 99.947% * 99.0328% (1.00 10.00 4.50 162.06) = 100.000% kept T HA LEU 115 - HD2 ARG+ 54 15.92 +/- 0.53 0.033% * 0.6007% (0.61 10.00 0.02 0.02) = 0.000% HA LYS+ 81 - HD2 ARG+ 54 22.30 +/- 0.70 0.004% * 0.0641% (0.65 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HD2 ARG+ 54 18.73 +/- 0.66 0.013% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HA ALA 124 - HD2 ARG+ 54 28.75 +/- 0.88 0.001% * 0.0971% (0.98 1.00 0.02 0.02) = 0.000% HA ASN 28 - HD2 ARG+ 54 29.97 +/- 0.71 0.001% * 0.0641% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 34 - HD2 ARG+ 54 30.86 +/- 0.79 0.001% * 0.0444% (0.45 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HD2 ARG+ 54 31.48 +/- 1.46 0.001% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HD2 ARG+ 54 37.16 +/- 0.73 0.000% * 0.0521% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.06 A, kept. Peak 551 (2.05, 3.34, 43.59 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.88, residual support = 162.1: * O T HB2 ARG+ 54 - HD2 ARG+ 54 2.39 +/- 0.31 99.978% * 97.9068% (1.00 10.00 4.88 162.06) = 100.000% kept T HB2 PRO 93 - HD2 ARG+ 54 10.42 +/- 0.59 0.020% * 0.8493% (0.87 10.00 0.02 0.02) = 0.000% HB VAL 108 - HD2 ARG+ 54 18.00 +/- 1.00 0.001% * 0.0970% (0.99 1.00 0.02 0.02) = 0.000% HB ILE 119 - HD2 ARG+ 54 17.86 +/- 0.54 0.001% * 0.0849% (0.87 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HD2 ARG+ 54 28.07 +/- 1.00 0.000% * 0.5543% (0.57 10.00 0.02 0.02) = 0.000% T HB2 GLU- 14 - HD2 ARG+ 54 29.12 +/- 1.51 0.000% * 0.1511% (0.15 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HD2 ARG+ 54 27.16 +/- 0.71 0.000% * 0.0849% (0.87 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HD2 ARG+ 54 26.06 +/- 1.78 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% T HG2 MET 11 - HD2 ARG+ 54 37.24 +/- 1.62 0.000% * 0.1715% (0.18 10.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HD2 ARG+ 54 34.50 +/- 0.57 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 = 4.98, residual support = 162.1: * O T HG2 ARG+ 54 - HD2 ARG+ 54 2.86 +/- 0.16 99.670% * 97.2335% (1.00 10.00 4.98 162.06) = 99.999% kept T HB3 PRO 52 - HD2 ARG+ 54 8.42 +/- 0.97 0.228% * 0.3649% (0.38 10.00 0.02 0.02) = 0.001% HB ILE 56 - HD2 ARG+ 54 9.19 +/- 0.44 0.097% * 0.0400% (0.41 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HD2 ARG+ 54 21.46 +/- 0.66 0.001% * 0.8434% (0.87 10.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HD2 ARG+ 54 26.71 +/- 1.09 0.000% * 0.9637% (0.99 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - HD2 ARG+ 54 19.08 +/- 0.63 0.001% * 0.0812% (0.84 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HD2 ARG+ 54 20.08 +/- 0.72 0.001% * 0.0898% (0.92 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HD2 ARG+ 54 23.34 +/- 0.50 0.000% * 0.0970% (1.00 1.00 0.02 0.02) = 0.000% HG LEU 123 - HD2 ARG+ 54 22.30 +/- 0.76 0.000% * 0.0365% (0.38 1.00 0.02 0.02) = 0.000% HB ILE 103 - HD2 ARG+ 54 28.12 +/- 0.67 0.000% * 0.0970% (1.00 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HD2 ARG+ 54 28.29 +/- 0.71 0.000% * 0.0938% (0.97 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 ARG+ 54 26.67 +/- 0.97 0.000% * 0.0170% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HD2 ARG+ 54 27.17 +/- 0.69 0.000% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HD2 ARG+ 54 35.31 +/- 0.73 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 = 3.32, residual support = 19.4: * O T QB PHE 55 - HA PHE 55 2.46 +/- 0.14 99.201% * 99.2105% (1.00 10.00 3.32 19.40) = 99.999% kept HD2 ARG+ 54 - HA PHE 55 6.16 +/- 0.41 0.461% * 0.0794% (0.80 1.00 0.02 2.32) = 0.000% HB2 PHE 59 - HA PHE 55 7.33 +/- 0.75 0.168% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HA PHE 55 7.85 +/- 0.39 0.106% * 0.0861% (0.87 1.00 0.02 0.02) = 0.000% HD3 PRO 93 - HA PHE 55 9.81 +/- 1.01 0.040% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% T QB PHE 55 - HA VAL 42 16.33 +/- 0.51 0.001% * 0.2335% (0.24 10.00 0.02 0.02) = 0.000% HB2 PHE 59 - HA VAL 42 11.26 +/- 0.34 0.012% * 0.0209% (0.21 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HA VAL 42 12.28 +/- 1.10 0.008% * 0.0231% (0.23 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HA PHE 55 20.01 +/- 1.10 0.000% * 0.0983% (0.99 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HA VAL 42 15.75 +/- 0.44 0.002% * 0.0203% (0.20 1.00 0.02 0.02) = 0.000% HD3 PRO 93 - HA VAL 42 16.50 +/- 0.32 0.001% * 0.0229% (0.23 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HA VAL 42 22.24 +/- 0.63 0.000% * 0.0187% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 2.73 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 = 3.32, residual support = 19.4: * O T HA PHE 55 - QB PHE 55 2.46 +/- 0.14 95.162% * 99.2581% (1.00 10.00 3.32 19.40) = 99.996% kept HA ALA 110 - QB PHE 55 5.01 +/- 1.31 4.834% * 0.0861% (0.87 1.00 0.02 0.49) = 0.004% T HA VAL 42 - QB PHE 55 16.33 +/- 0.51 0.001% * 0.5620% (0.57 10.00 0.02 0.02) = 0.000% HA GLN 90 - QB PHE 55 15.04 +/- 1.14 0.002% * 0.0939% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 3.03 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 = 4.51, residual support = 113.5: * O T HB ILE 56 - HA ILE 56 2.80 +/- 0.08 98.266% * 98.8500% (1.00 10.00 4.51 113.48) = 99.993% kept T HB3 PRO 58 - HA ILE 56 5.67 +/- 0.15 1.463% * 0.4812% (0.49 10.00 0.02 0.02) = 0.007% HG2 ARG+ 54 - HA ILE 56 8.18 +/- 0.89 0.215% * 0.0406% (0.41 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA ILE 56 11.35 +/- 0.86 0.025% * 0.0679% (0.69 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA ILE 56 11.88 +/- 0.78 0.019% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA ILE 56 14.01 +/- 0.81 0.007% * 0.0443% (0.45 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA ILE 56 17.63 +/- 0.50 0.002% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA ILE 56 19.79 +/- 0.43 0.001% * 0.0718% (0.73 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA ILE 56 21.41 +/- 0.80 0.001% * 0.0826% (0.84 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA ILE 56 19.73 +/- 0.87 0.001% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA ILE 56 19.42 +/- 0.86 0.001% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA ILE 56 22.52 +/- 0.63 0.000% * 0.0560% (0.57 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA ILE 56 26.76 +/- 0.88 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 = 4.51, residual support = 113.5: * O QG2 ILE 56 - HA ILE 56 2.97 +/- 0.17 99.951% * 93.5745% (1.00 1.00 4.51 113.48) = 100.000% kept QB ALA 91 - HA ILE 56 12.75 +/- 0.68 0.018% * 0.3014% (0.73 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA ILE 56 12.45 +/- 1.11 0.023% * 0.0821% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 34 - HA ILE 56 18.08 +/- 0.70 0.002% * 0.3927% (0.95 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HA ILE 56 21.20 +/- 1.28 0.001% * 0.9242% (0.22 10.00 0.02 0.02) = 0.000% QG2 THR 39 - HA ILE 56 18.20 +/- 0.65 0.002% * 0.3014% (0.73 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HA ILE 56 28.49 +/- 0.92 0.000% * 3.9267% (0.95 10.00 0.02 0.02) = 0.000% QG2 THR 23 - HA ILE 56 20.78 +/- 0.65 0.001% * 0.2685% (0.65 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA ILE 56 19.37 +/- 0.57 0.001% * 0.1558% (0.38 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA ILE 56 20.88 +/- 1.15 0.001% * 0.0727% (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 = 113.5: * O T QG1 ILE 56 - HA ILE 56 2.57 +/- 0.19 99.966% * 97.9351% (1.00 10.00 3.76 113.48) = 100.000% kept T QD LYS+ 106 - HA ILE 56 13.91 +/- 0.80 0.004% * 0.4767% (0.49 10.00 0.02 0.02) = 0.000% HB3 MET 92 - HA ILE 56 10.42 +/- 0.30 0.025% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% T QD LYS+ 99 - HA ILE 56 18.32 +/- 0.88 0.001% * 0.5153% (0.53 10.00 0.02 0.02) = 0.000% T HB3 LYS+ 99 - HA ILE 56 20.34 +/- 0.87 0.000% * 0.9600% (0.98 10.00 0.02 0.02) = 0.000% HB ILE 89 - HA ILE 56 15.57 +/- 0.57 0.002% * 0.0634% (0.65 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HA ILE 56 16.35 +/- 0.73 0.002% * 0.0302% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.02 A, kept. Peak 563 (4.38, 1.88, 41.57 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.51, residual support = 113.5: * O T HA ILE 56 - HB ILE 56 2.80 +/- 0.08 99.780% * 98.4172% (1.00 10.00 4.51 113.48) = 99.999% kept T HA PRO 58 - HB ILE 56 8.20 +/- 0.63 0.186% * 0.2736% (0.28 10.00 0.02 0.02) = 0.001% HA ASP- 113 - HB ILE 56 10.79 +/- 0.42 0.031% * 0.0637% (0.65 1.00 0.02 0.02) = 0.000% T HA LEU 123 - HB ILE 56 18.19 +/- 0.73 0.001% * 0.9647% (0.98 10.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB ILE 56 20.86 +/- 0.48 0.001% * 0.0931% (0.95 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB ILE 56 20.59 +/- 0.42 0.001% * 0.0405% (0.41 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB ILE 56 26.01 +/- 0.55 0.000% * 0.0982% (1.00 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB ILE 56 22.23 +/- 0.52 0.000% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HA SER 13 - HB ILE 56 28.57 +/- 0.88 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 = 5.45, residual support = 113.5: * O T QG2 ILE 56 - HB ILE 56 2.12 +/- 0.01 99.989% * 98.4757% (1.00 10.00 5.45 113.48) = 100.000% kept QB ALA 91 - HB ILE 56 10.69 +/- 0.88 0.007% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB ILE 56 12.34 +/- 0.76 0.003% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 34 - HB ILE 56 18.47 +/- 0.37 0.000% * 0.0932% (0.95 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HB ILE 56 22.04 +/- 0.76 0.000% * 0.2192% (0.22 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HB ILE 56 29.15 +/- 0.54 0.000% * 0.9315% (0.95 10.00 0.02 0.02) = 0.000% QG2 THR 39 - HB ILE 56 19.17 +/- 0.40 0.000% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HB ILE 56 20.13 +/- 0.64 0.000% * 0.0637% (0.65 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HB ILE 56 20.12 +/- 0.32 0.000% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HG LEU 71 - HB ILE 56 21.71 +/- 0.93 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 = 4.5, residual support = 113.5: * O T QG1 ILE 56 - HB ILE 56 2.31 +/- 0.05 99.924% * 98.7886% (1.00 10.00 4.50 113.48) = 100.000% kept T QD LYS+ 106 - HB ILE 56 13.24 +/- 0.87 0.003% * 0.4809% (0.49 10.00 0.02 0.02) = 0.000% HB3 MET 92 - HB ILE 56 7.90 +/- 0.69 0.070% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% T QD LYS+ 99 - HB ILE 56 19.14 +/- 0.66 0.000% * 0.5197% (0.53 10.00 0.02 0.02) = 0.000% HB ILE 89 - HB ILE 56 13.80 +/- 0.77 0.002% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HB ILE 56 16.34 +/- 0.40 0.001% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HB ILE 56 20.97 +/- 0.87 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 = 5.45, residual support = 113.5: * O T HB ILE 56 - QG2 ILE 56 2.12 +/- 0.01 99.696% * 98.4311% (1.00 10.00 5.45 113.48) = 100.000% kept HB2 MET 92 - QG2 ILE 56 7.28 +/- 0.85 0.080% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG2 ILE 56 6.92 +/- 0.36 0.090% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG2 ILE 56 6.85 +/- 0.51 0.097% * 0.0405% (0.41 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QG2 ILE 56 8.60 +/- 0.75 0.026% * 0.0752% (0.76 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QG2 ILE 56 11.95 +/- 0.89 0.003% * 0.0637% (0.65 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QG2 ILE 56 11.38 +/- 0.54 0.004% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QG2 ILE 56 13.99 +/- 0.91 0.001% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 38 - QG2 ILE 56 21.51 +/- 0.72 0.000% * 0.9499% (0.97 10.00 0.02 0.02) = 0.000% HB3 GLN 30 - QG2 ILE 56 16.05 +/- 1.08 0.001% * 0.0822% (0.84 1.00 0.02 0.02) = 0.000% HB ILE 103 - QG2 ILE 56 15.03 +/- 0.82 0.001% * 0.0369% (0.38 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QG2 ILE 56 17.56 +/- 0.79 0.000% * 0.0557% (0.57 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QG2 ILE 56 16.80 +/- 0.68 0.000% * 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 = 4.64, residual support = 113.5: * O T QG1 ILE 56 - QG2 ILE 56 2.16 +/- 0.12 99.836% * 98.7886% (1.00 10.00 4.64 113.48) = 100.000% kept T QD LYS+ 106 - QG2 ILE 56 10.30 +/- 0.73 0.009% * 0.4809% (0.49 10.00 0.02 0.02) = 0.000% HB3 MET 92 - QG2 ILE 56 6.48 +/- 0.48 0.140% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HB ILE 89 - QG2 ILE 56 10.23 +/- 1.02 0.009% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% T QD LYS+ 99 - QG2 ILE 56 15.00 +/- 0.68 0.001% * 0.5197% (0.53 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - QG2 ILE 56 11.81 +/- 0.99 0.004% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QG2 ILE 56 16.32 +/- 0.79 0.001% * 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 = 113.5: * O T HA ILE 56 - QG1 ILE 56 2.57 +/- 0.19 99.595% * 98.1263% (1.00 10.00 3.76 113.48) = 99.999% kept T HA ASP- 113 - QG1 ILE 56 8.64 +/- 0.30 0.074% * 0.6348% (0.65 10.00 0.02 0.02) = 0.000% HA PRO 58 - QG1 ILE 56 7.28 +/- 0.50 0.324% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% T HA LYS+ 99 - QG1 ILE 56 16.64 +/- 0.49 0.001% * 0.9282% (0.95 10.00 0.02 0.02) = 0.000% HA LEU 123 - QG1 ILE 56 14.43 +/- 0.56 0.003% * 0.0962% (0.98 1.00 0.02 0.02) = 0.000% HA LEU 40 - QG1 ILE 56 16.46 +/- 0.45 0.002% * 0.0403% (0.41 1.00 0.02 0.02) = 0.000% HA ASN 35 - QG1 ILE 56 21.51 +/- 0.57 0.000% * 0.0979% (1.00 1.00 0.02 0.02) = 0.000% HA GLU- 15 - QG1 ILE 56 18.93 +/- 0.43 0.001% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HA SER 13 - QG1 ILE 56 24.70 +/- 0.73 0.000% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.01 A, kept. Peak 574 (1.88, 1.72, 31.79 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 4.5, residual support = 113.5: * O T HB ILE 56 - QG1 ILE 56 2.31 +/- 0.05 99.697% * 98.6066% (1.00 10.00 4.50 113.48) = 100.000% kept T QB LYS+ 106 - QG1 ILE 56 8.40 +/- 0.60 0.047% * 0.7536% (0.76 10.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG1 ILE 56 7.08 +/- 0.48 0.140% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QG1 ILE 56 8.21 +/- 0.62 0.058% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG1 ILE 56 8.67 +/- 0.77 0.043% * 0.0405% (0.41 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QG1 ILE 56 10.74 +/- 0.53 0.010% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QG1 ILE 56 13.82 +/- 0.46 0.002% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QG1 ILE 56 16.25 +/- 0.26 0.001% * 0.0716% (0.73 1.00 0.02 0.02) = 0.000% HB ILE 103 - QG1 ILE 56 15.38 +/- 0.62 0.001% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QG1 ILE 56 18.12 +/- 0.34 0.000% * 0.0824% (0.84 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QG1 ILE 56 17.64 +/- 0.88 0.001% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QG1 ILE 56 19.35 +/- 0.33 0.000% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG1 ILE 56 22.63 +/- 0.51 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 = 4.64, residual support = 113.5: * O T QG2 ILE 56 - QG1 ILE 56 2.16 +/- 0.12 99.974% * 98.4757% (1.00 10.00 4.64 113.48) = 100.000% kept QB ALA 91 - QG1 ILE 56 9.73 +/- 0.70 0.016% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - QG1 ILE 56 10.71 +/- 0.68 0.007% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 34 - QG1 ILE 56 15.18 +/- 0.38 0.001% * 0.0932% (0.95 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QG1 ILE 56 17.63 +/- 0.84 0.000% * 0.2192% (0.22 10.00 0.02 0.02) = 0.000% QG2 THR 39 - QG1 ILE 56 15.68 +/- 0.34 0.001% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - QG1 ILE 56 24.18 +/- 0.63 0.000% * 0.9315% (0.95 10.00 0.02 0.02) = 0.000% QG2 THR 23 - QG1 ILE 56 17.90 +/- 0.40 0.000% * 0.0637% (0.65 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QG1 ILE 56 17.20 +/- 0.30 0.000% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HG LEU 71 - QG1 ILE 56 18.04 +/- 0.83 0.000% * 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 = 0.93, support = 6.6, residual support = 132.9: * O T HA PRO 58 - HD2 PRO 58 3.79 +/- 0.00 53.755% * 96.8087% (0.95 10.00 6.70 135.99) = 97.694% kept HA ILE 56 - HD2 PRO 58 3.90 +/- 0.42 46.029% * 2.6687% (0.26 1.00 1.98 0.02) = 2.306% kept HA THR 46 - HD2 PRO 58 9.80 +/- 0.32 0.186% * 0.0587% (0.57 1.00 0.02 0.02) = 0.000% HA GLN 17 - HD2 PRO 58 14.47 +/- 0.37 0.018% * 0.0509% (0.50 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HD2 PRO 58 20.11 +/- 0.30 0.002% * 0.0966% (0.94 1.00 0.02 0.02) = 0.000% HA LEU 123 - HD2 PRO 58 17.26 +/- 0.58 0.006% * 0.0363% (0.36 1.00 0.02 0.02) = 0.000% HA LEU 40 - HD2 PRO 58 21.57 +/- 0.32 0.002% * 0.0934% (0.91 1.00 0.02 0.02) = 0.000% HA SER 13 - HD2 PRO 58 26.03 +/- 0.97 0.001% * 0.0966% (0.94 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HD2 PRO 58 22.31 +/- 0.23 0.001% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HA SER 37 - HD2 PRO 58 29.18 +/- 0.48 0.000% * 0.0509% (0.50 1.00 0.02 0.02) = 0.000% HA ASN 35 - HD2 PRO 58 27.30 +/- 0.41 0.000% * 0.0241% (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 = 136.0: * O T HB2 PRO 58 - HD2 PRO 58 3.53 +/- 0.00 99.750% * 99.3830% (0.95 10.00 6.62 135.99) = 100.000% kept HB2 GLN 116 - HD2 PRO 58 11.73 +/- 0.72 0.083% * 0.0563% (0.54 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HD2 PRO 58 10.46 +/- 0.73 0.158% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB3 PHE 97 - HD2 PRO 58 17.17 +/- 0.52 0.008% * 0.0722% (0.69 1.00 0.02 0.02) = 0.000% T HB2 GLU- 100 - HD2 PRO 58 27.24 +/- 0.31 0.000% * 0.4456% (0.42 10.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HD2 PRO 58 30.60 +/- 0.39 0.000% * 0.0276% (0.26 1.00 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 585 (1.89, 3.81, 50.93 ppm): 12 chemical-shift based assignments, quality = 0.789, support = 0.02, residual support = 133.1: * O T HB3 PRO 58 - HD2 PRO 58 4.12 +/- 0.00 78.996% * 26.5489% (0.79 10.00 0.02 135.99) = 97.904% kept HB ILE 56 - HD2 PRO 58 5.55 +/- 0.57 15.835% * 2.6549% (0.79 1.00 0.02 0.02) = 1.962% kept HG2 ARG+ 54 - HD2 PRO 58 6.84 +/- 0.79 5.035% * 0.4904% (0.15 1.00 0.02 0.02) = 0.115% HB2 MET 92 - HD2 PRO 58 13.80 +/- 1.04 0.064% * 3.0674% (0.91 1.00 0.02 0.02) = 0.009% T HB3 GLN 30 - HD2 PRO 58 22.18 +/- 0.36 0.003% * 31.7848% (0.95 10.00 0.02 0.02) = 0.005% QB LYS+ 106 - HD2 PRO 58 14.94 +/- 0.50 0.036% * 1.3067% (0.39 1.00 0.02 0.02) = 0.002% T HB3 LYS+ 38 - HD2 PRO 58 28.47 +/- 0.39 0.001% * 30.0671% (0.89 10.00 0.02 0.02) = 0.001% HB3 ASP- 105 - HD2 PRO 58 17.11 +/- 0.20 0.015% * 0.5566% (0.17 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HD2 PRO 58 19.65 +/- 0.47 0.007% * 0.9810% (0.29 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HD2 PRO 58 20.98 +/- 0.34 0.005% * 1.1929% (0.36 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HD2 PRO 58 23.09 +/- 0.31 0.003% * 0.7926% (0.24 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HD2 PRO 58 31.65 +/- 1.30 0.000% * 0.5566% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 18 structures by 0.61 A, eliminated. Peak unassigned. Peak 586 (2.08, 3.81, 50.93 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 6.62, residual support = 136.0: * O T HG2 PRO 58 - HD2 PRO 58 2.88 +/- 0.13 99.773% * 98.7160% (0.95 10.00 6.62 135.99) = 100.000% kept T HG3 PRO 52 - HD2 PRO 58 11.34 +/- 0.42 0.028% * 0.9872% (0.95 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HD2 PRO 58 8.26 +/- 0.57 0.197% * 0.0305% (0.29 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HD2 PRO 58 19.88 +/- 1.18 0.001% * 0.0370% (0.36 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HD2 PRO 58 23.78 +/- 1.42 0.000% * 0.0978% (0.94 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HD2 PRO 58 31.48 +/- 1.44 0.000% * 0.0968% (0.93 1.00 0.02 0.02) = 0.000% QB GLN 32 - HD2 PRO 58 25.71 +/- 0.37 0.000% * 0.0195% (0.19 1.00 0.02 0.02) = 0.000% HB VAL 24 - HD2 PRO 58 26.58 +/- 0.75 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 = 136.0: * O T HB2 PRO 58 - HA PRO 58 2.30 +/- 0.00 99.992% * 99.2784% (1.00 10.00 5.98 135.99) = 100.000% kept T HB2 GLN 116 - HA PRO 58 12.29 +/- 0.76 0.005% * 0.5621% (0.57 10.00 0.02 0.02) = 0.000% HB3 PHE 97 - HA PRO 58 15.91 +/- 0.74 0.001% * 0.0721% (0.73 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HA PRO 58 13.51 +/- 0.68 0.003% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HA PRO 58 25.32 +/- 0.34 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HA PRO 58 29.44 +/- 0.43 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 = 6.16, residual support = 136.0: * O T HB3 PRO 58 - HA PRO 58 2.73 +/- 0.00 99.755% * 98.4544% (0.84 10.00 6.16 135.99) = 99.998% kept T HB ILE 56 - HA PRO 58 8.20 +/- 0.63 0.194% * 0.9845% (0.84 10.00 0.02 0.02) = 0.002% HG2 ARG+ 54 - HA PRO 58 10.21 +/- 0.75 0.041% * 0.0182% (0.15 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA PRO 58 16.38 +/- 0.88 0.002% * 0.1138% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA PRO 58 15.24 +/- 0.41 0.003% * 0.0485% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA PRO 58 20.37 +/- 0.49 0.001% * 0.1179% (1.00 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA PRO 58 16.38 +/- 0.37 0.002% * 0.0206% (0.18 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA PRO 58 21.81 +/- 0.35 0.000% * 0.0442% (0.38 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA PRO 58 21.22 +/- 0.46 0.000% * 0.0364% (0.31 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA PRO 58 26.08 +/- 0.52 0.000% * 0.1115% (0.95 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA PRO 58 20.89 +/- 0.42 0.001% * 0.0294% (0.25 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HA PRO 58 28.27 +/- 1.26 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 = 136.0: * O T HG2 PRO 58 - HA PRO 58 3.97 +/- 0.02 99.616% * 98.7160% (1.00 10.00 5.98 135.99) = 99.999% kept T HG3 PRO 52 - HA PRO 58 14.55 +/- 0.45 0.042% * 0.9872% (1.00 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA PRO 58 10.46 +/- 0.47 0.308% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA PRO 58 16.33 +/- 1.33 0.024% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HA PRO 58 20.64 +/- 1.44 0.006% * 0.0978% (0.99 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HA PRO 58 28.07 +/- 1.41 0.001% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% QB GLN 32 - HA PRO 58 23.97 +/- 0.47 0.002% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HB VAL 24 - HA PRO 58 26.09 +/- 0.73 0.001% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.30 A, kept. Peak 592 (3.81, 4.41, 66.06 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 6.7, residual support = 136.0: * O T HD2 PRO 58 - HA PRO 58 3.79 +/- 0.00 99.528% * 98.5403% (0.95 10.00 6.70 135.99) = 100.000% kept HB2 CYS 53 - HA PRO 58 9.41 +/- 0.65 0.467% * 0.0355% (0.34 1.00 0.02 0.02) = 0.000% T HA GLU- 100 - HA PRO 58 24.04 +/- 0.37 0.002% * 1.0325% (0.99 10.00 0.02 0.02) = 0.000% T HA LYS+ 38 - HA PRO 58 24.99 +/- 0.45 0.001% * 0.2896% (0.28 10.00 0.02 0.02) = 0.000% HA VAL 83 - HA PRO 58 22.72 +/- 0.57 0.002% * 0.1021% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.13 A, kept. Peak 593 (4.41, 2.35, 31.07 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 136.0: * O T HA PRO 58 - HB2 PRO 58 2.30 +/- 0.00 99.734% * 99.4356% (1.00 10.00 5.98 135.99) = 100.000% kept HA ILE 56 - HB2 PRO 58 6.25 +/- 0.22 0.257% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HA THR 46 - HB2 PRO 58 12.61 +/- 0.28 0.004% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB2 PRO 58 12.97 +/- 0.43 0.003% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB2 PRO 58 15.23 +/- 0.63 0.001% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB2 PRO 58 18.75 +/- 0.39 0.000% * 0.0992% (1.00 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB2 PRO 58 21.12 +/- 0.45 0.000% * 0.0960% (0.97 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 PRO 58 24.41 +/- 1.15 0.000% * 0.0992% (1.00 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB2 PRO 58 22.03 +/- 0.32 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HA SER 37 - HB2 PRO 58 28.36 +/- 0.58 0.000% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB2 PRO 58 27.20 +/- 0.48 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 = 4.18, residual support = 136.0: * O T HB3 PRO 58 - HB2 PRO 58 1.75 +/- 0.00 99.985% * 98.9371% (0.84 10.00 4.18 135.99) = 100.000% kept HB ILE 56 - HB2 PRO 58 8.53 +/- 0.69 0.011% * 0.0989% (0.84 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 PRO 58 9.91 +/- 0.87 0.004% * 0.0183% (0.15 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HB2 PRO 58 17.05 +/- 0.96 0.000% * 0.1143% (0.97 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HB2 PRO 58 23.35 +/- 0.33 0.000% * 0.4446% (0.38 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - HB2 PRO 58 16.32 +/- 0.44 0.000% * 0.0487% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 PRO 58 22.64 +/- 0.48 0.000% * 0.1184% (1.00 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 PRO 58 17.40 +/- 0.28 0.000% * 0.0207% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 PRO 58 22.61 +/- 0.43 0.000% * 0.0366% (0.31 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB2 PRO 58 27.85 +/- 0.52 0.000% * 0.1120% (0.95 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 PRO 58 22.84 +/- 0.44 0.000% * 0.0295% (0.25 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HB2 PRO 58 29.94 +/- 1.26 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 = 136.0: * O T HG2 PRO 58 - HB2 PRO 58 2.92 +/- 0.14 99.961% * 98.7160% (1.00 10.00 4.00 135.99) = 100.000% kept T HG3 PRO 52 - HB2 PRO 58 14.82 +/- 0.42 0.006% * 0.9872% (1.00 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HB2 PRO 58 11.40 +/- 0.51 0.030% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HB2 PRO 58 17.67 +/- 1.29 0.002% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HB2 PRO 58 22.55 +/- 1.52 0.001% * 0.0978% (0.99 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HB2 PRO 58 29.72 +/- 1.42 0.000% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% QB GLN 32 - HB2 PRO 58 25.96 +/- 0.46 0.000% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HB VAL 24 - HB2 PRO 58 28.24 +/- 0.73 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.12 A, kept. Peak 597 (3.81, 2.35, 31.07 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 6.62, residual support = 136.0: * O T HD2 PRO 58 - HB2 PRO 58 3.53 +/- 0.00 99.814% * 98.5403% (0.95 10.00 6.62 135.99) = 100.000% kept HB2 CYS 53 - HB2 PRO 58 10.21 +/- 0.61 0.184% * 0.0355% (0.34 1.00 0.02 0.02) = 0.000% T HA GLU- 100 - HB2 PRO 58 25.85 +/- 0.35 0.001% * 1.0325% (0.99 10.00 0.02 0.02) = 0.000% T HA LYS+ 38 - HB2 PRO 58 26.87 +/- 0.45 0.001% * 0.2896% (0.28 10.00 0.02 0.02) = 0.000% HA VAL 83 - HB2 PRO 58 24.67 +/- 0.54 0.001% * 0.1021% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 598 (4.41, 1.89, 31.07 ppm): 11 chemical-shift based assignments, quality = 0.835, support = 6.16, residual support = 136.0: * O T HA PRO 58 - HB3 PRO 58 2.73 +/- 0.00 98.716% * 99.1888% (0.84 10.00 6.16 135.99) = 99.996% kept T HA ILE 56 - HB3 PRO 58 5.67 +/- 0.15 1.257% * 0.2758% (0.23 10.00 0.02 0.02) = 0.004% HA THR 46 - HB3 PRO 58 12.81 +/- 0.30 0.009% * 0.0602% (0.51 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB3 PRO 58 12.98 +/- 0.37 0.009% * 0.0522% (0.44 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB3 PRO 58 13.73 +/- 0.61 0.006% * 0.0372% (0.31 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB3 PRO 58 18.66 +/- 0.34 0.001% * 0.0990% (0.83 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB3 PRO 58 19.98 +/- 0.45 0.001% * 0.0957% (0.81 1.00 0.02 0.02) = 0.000% HA SER 13 - HB3 PRO 58 24.50 +/- 1.08 0.000% * 0.0990% (0.83 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB3 PRO 58 20.81 +/- 0.32 0.001% * 0.0153% (0.13 1.00 0.02 0.02) = 0.000% HA SER 37 - HB3 PRO 58 27.52 +/- 0.53 0.000% * 0.0522% (0.44 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB3 PRO 58 26.28 +/- 0.49 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 = 4.18, residual support = 136.0: * O T HB2 PRO 58 - HB3 PRO 58 1.75 +/- 0.00 99.996% * 99.1367% (0.84 10.00 4.18 135.99) = 100.000% kept HB2 GLN 116 - HB3 PRO 58 10.05 +/- 0.84 0.004% * 0.0561% (0.47 1.00 0.02 0.02) = 0.000% T HB3 PHE 97 - HB3 PRO 58 15.99 +/- 0.56 0.000% * 0.7199% (0.61 10.00 0.02 0.02) = 0.000% HG2 PRO 52 - HB3 PRO 58 14.05 +/- 0.78 0.000% * 0.0153% (0.13 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HB3 PRO 58 25.74 +/- 0.29 0.000% * 0.0444% (0.37 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HB3 PRO 58 31.66 +/- 0.40 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 = 4.18, residual support = 136.0: * O T HG2 PRO 58 - HB3 PRO 58 2.33 +/- 0.11 99.988% * 97.0168% (0.84 10.00 4.18 135.99) = 100.000% kept T HG3 PRO 52 - HB3 PRO 58 14.96 +/- 0.45 0.002% * 0.9702% (0.84 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HB3 PRO 58 11.25 +/- 0.47 0.009% * 0.0299% (0.26 1.00 0.02 0.02) = 0.000% T HB2 GLU- 14 - HB3 PRO 58 22.71 +/- 1.41 0.000% * 0.9616% (0.83 10.00 0.02 0.02) = 0.000% HB2 PRO 68 - HB3 PRO 58 17.00 +/- 1.05 0.001% * 0.0364% (0.31 1.00 0.02 0.02) = 0.000% T HG2 MET 11 - HB3 PRO 58 29.71 +/- 1.52 0.000% * 0.9510% (0.82 10.00 0.02 0.02) = 0.000% QB GLN 32 - HB3 PRO 58 25.51 +/- 0.43 0.000% * 0.0192% (0.17 1.00 0.02 0.02) = 0.000% HB VAL 24 - HB3 PRO 58 28.16 +/- 0.68 0.000% * 0.0150% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.02 A, kept. Peak 602 (3.81, 1.89, 31.07 ppm): 5 chemical-shift based assignments, quality = 0.79, support = 6.9, residual support = 136.0: * O T HD2 PRO 58 - HB3 PRO 58 4.12 +/- 0.00 99.652% * 98.5403% (0.79 10.00 6.90 135.99) = 100.000% kept HB2 CYS 53 - HB3 PRO 58 10.74 +/- 0.62 0.342% * 0.0355% (0.28 1.00 0.02 0.02) = 0.000% T HA GLU- 100 - HB3 PRO 58 24.72 +/- 0.35 0.002% * 1.0325% (0.83 10.00 0.02 0.02) = 0.000% T HA LYS+ 38 - HB3 PRO 58 25.84 +/- 0.44 0.002% * 0.2896% (0.23 10.00 0.02 0.02) = 0.000% HA VAL 83 - HB3 PRO 58 24.26 +/- 0.53 0.002% * 0.1021% (0.82 1.00 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.38 A, kept. Peak 603 (4.41, 2.08, 28.60 ppm): 22 chemical-shift based assignments, quality = 0.991, support = 5.92, residual support = 134.7: * O T HA PRO 58 - HG2 PRO 58 3.97 +/- 0.02 47.744% * 97.3729% (1.00 10.00 5.98 135.99) = 99.057% kept HA ILE 56 - HG2 PRO 58 3.94 +/- 0.31 51.035% * 0.8657% (0.28 1.00 0.64 0.02) = 0.941% HA THR 46 - HG3 PRO 52 8.21 +/- 0.85 0.876% * 0.0478% (0.49 1.00 0.02 0.02) = 0.001% T HA PRO 58 - HG3 PRO 52 14.55 +/- 0.45 0.020% * 0.7883% (0.81 10.00 0.02 0.02) = 0.000% HA ILE 56 - HG3 PRO 52 9.93 +/- 0.52 0.210% * 0.0219% (0.23 1.00 0.02 0.02) = 0.000% HA THR 46 - HG2 PRO 58 11.85 +/- 0.35 0.067% * 0.0591% (0.61 1.00 0.02 0.02) = 0.000% HA GLN 17 - HG2 PRO 58 14.72 +/- 0.33 0.019% * 0.0512% (0.53 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG2 PRO 58 15.07 +/- 0.68 0.016% * 0.0365% (0.38 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG2 PRO 58 20.37 +/- 0.31 0.003% * 0.0972% (1.00 1.00 0.02 0.02) = 0.000% HA LEU 40 - HG2 PRO 58 20.87 +/- 0.50 0.002% * 0.0940% (0.97 1.00 0.02 0.02) = 0.000% HA GLN 17 - HG3 PRO 52 22.74 +/- 0.82 0.001% * 0.0415% (0.43 1.00 0.02 0.02) = 0.000% HA SER 13 - HG2 PRO 58 26.35 +/- 1.01 0.001% * 0.0972% (1.00 1.00 0.02 0.02) = 0.000% HA LEU 40 - HG3 PRO 52 25.82 +/- 0.74 0.001% * 0.0761% (0.78 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG3 PRO 52 27.43 +/- 0.81 0.000% * 0.0787% (0.81 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HG2 PRO 58 21.52 +/- 0.41 0.002% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG3 PRO 52 25.35 +/- 0.59 0.001% * 0.0296% (0.30 1.00 0.02 0.02) = 0.000% HA SER 37 - HG2 PRO 58 28.79 +/- 0.51 0.000% * 0.0512% (0.53 1.00 0.02 0.02) = 0.000% HA ASN 35 - HG2 PRO 58 27.09 +/- 0.56 0.000% * 0.0243% (0.25 1.00 0.02 0.02) = 0.000% HA SER 13 - HG3 PRO 52 33.57 +/- 1.19 0.000% * 0.0787% (0.81 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HG3 PRO 52 25.89 +/- 0.60 0.001% * 0.0122% (0.12 1.00 0.02 0.02) = 0.000% HA SER 37 - HG3 PRO 52 33.92 +/- 0.81 0.000% * 0.0415% (0.43 1.00 0.02 0.02) = 0.000% HA ASN 35 - HG3 PRO 52 30.10 +/- 0.72 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.37 A, kept. Peak 604 (2.35, 2.08, 28.60 ppm): 12 chemical-shift based assignments, quality = 0.375, support = 5.4, residual support = 186.0: O T HG2 PRO 52 - HG3 PRO 52 1.75 +/- 0.00 95.235% * 10.9746% (0.12 10.00 5.96 205.94) = 71.431% kept * O T HB2 PRO 58 - HG2 PRO 58 2.92 +/- 0.14 4.758% * 87.8577% (1.00 10.00 4.00 135.99) = 28.569% kept HB2 GLN 116 - HG2 PRO 58 9.29 +/- 0.89 0.006% * 0.0497% (0.57 1.00 0.02 0.02) = 0.000% T HB2 PRO 58 - HG3 PRO 52 14.82 +/- 0.42 0.000% * 0.7113% (0.81 10.00 0.02 0.02) = 0.000% T HG2 PRO 52 - HG2 PRO 58 12.16 +/- 0.83 0.001% * 0.1356% (0.15 10.00 0.02 0.02) = 0.000% HB3 PHE 97 - HG2 PRO 58 16.24 +/- 0.59 0.000% * 0.0638% (0.73 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HG3 PRO 52 16.73 +/- 0.47 0.000% * 0.0403% (0.46 1.00 0.02 0.02) = 0.000% HB3 PHE 97 - HG3 PRO 52 20.20 +/- 0.68 0.000% * 0.0516% (0.59 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HG2 PRO 58 26.42 +/- 0.42 0.000% * 0.0394% (0.45 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HG3 PRO 52 30.17 +/- 0.71 0.000% * 0.0319% (0.36 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HG3 PRO 52 30.08 +/- 1.03 0.000% * 0.0198% (0.23 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HG2 PRO 58 32.00 +/- 0.42 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 = 4.18, residual support = 136.0: * O T HB3 PRO 58 - HG2 PRO 58 2.33 +/- 0.11 94.885% * 96.9979% (0.84 10.00 4.18 135.99) = 99.995% kept HB2 MET 92 - HG3 PRO 52 4.96 +/- 1.16 4.115% * 0.0907% (0.78 1.00 0.02 0.02) = 0.004% HB ILE 56 - HG2 PRO 58 6.31 +/- 0.74 0.724% * 0.0970% (0.84 1.00 0.02 0.02) = 0.001% HB ILE 56 - HG3 PRO 52 7.44 +/- 1.07 0.113% * 0.0785% (0.68 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 PRO 52 7.71 +/- 0.62 0.091% * 0.0145% (0.12 1.00 0.02 0.02) = 0.000% T HB3 PRO 58 - HG3 PRO 52 14.96 +/- 0.45 0.001% * 0.7853% (0.68 10.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 PRO 58 9.13 +/- 1.07 0.057% * 0.0179% (0.15 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG3 PRO 52 15.64 +/- 0.82 0.001% * 0.3528% (0.30 10.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 PRO 58 15.00 +/- 0.97 0.001% * 0.1121% (0.97 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 PRO 52 12.26 +/- 0.97 0.005% * 0.0290% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG3 PRO 52 13.80 +/- 0.23 0.002% * 0.0387% (0.33 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG2 PRO 58 14.61 +/- 0.53 0.002% * 0.0477% (0.41 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 PRO 58 22.64 +/- 0.32 0.000% * 0.4358% (0.38 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 PRO 58 15.79 +/- 0.43 0.001% * 0.0203% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 PRO 58 22.97 +/- 0.45 0.000% * 0.1161% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 PRO 52 24.41 +/- 0.89 0.000% * 0.0940% (0.81 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 PRO 58 21.20 +/- 0.44 0.000% * 0.0358% (0.31 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 PRO 52 19.67 +/- 0.49 0.000% * 0.0165% (0.14 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 PRO 58 27.73 +/- 0.56 0.000% * 0.1099% (0.95 1.00 0.02 0.02) = 0.000% T HG3 MET 11 - HG2 PRO 58 31.83 +/- 1.41 0.000% * 0.2034% (0.18 10.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG2 PRO 58 23.38 +/- 0.37 0.000% * 0.0290% (0.25 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 PRO 52 32.48 +/- 0.76 0.000% * 0.0889% (0.77 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG3 PRO 52 26.51 +/- 0.76 0.000% * 0.0234% (0.20 1.00 0.02 0.02) = 0.000% T HG3 MET 11 - HG3 PRO 52 39.12 +/- 1.73 0.000% * 0.1646% (0.14 10.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.02 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 = 136.0: * O T HD2 PRO 58 - HG2 PRO 58 2.88 +/- 0.13 98.720% * 98.7117% (0.95 10.00 6.62 135.99) = 99.999% kept HB2 CYS 53 - HG3 PRO 52 6.53 +/- 0.74 1.159% * 0.0288% (0.28 1.00 0.02 48.82) = 0.000% T HD2 PRO 58 - HG3 PRO 52 11.34 +/- 0.42 0.028% * 0.7991% (0.77 10.00 0.02 0.02) = 0.000% HB2 CYS 53 - HG2 PRO 58 9.39 +/- 0.56 0.091% * 0.0356% (0.34 1.00 0.02 0.02) = 0.000% HA VAL 83 - HG3 PRO 52 19.28 +/- 0.86 0.001% * 0.0828% (0.79 1.00 0.02 0.02) = 0.000% HA VAL 83 - HG2 PRO 58 23.81 +/- 0.54 0.000% * 0.1023% (0.98 1.00 0.02 0.02) = 0.000% HA GLU- 100 - HG2 PRO 58 25.52 +/- 0.42 0.000% * 0.1034% (0.99 1.00 0.02 0.02) = 0.000% HA GLU- 100 - HG3 PRO 52 29.39 +/- 0.68 0.000% * 0.0837% (0.80 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - HG2 PRO 58 26.79 +/- 0.49 0.000% * 0.0290% (0.28 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - HG3 PRO 52 30.99 +/- 0.69 0.000% * 0.0235% (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 608 (4.35, 4.35, 60.90 ppm): 1 diagonal assignment: * HA PHE 59 - HA PHE 59 (1.00) kept Peak 609 (3.32, 4.35, 60.90 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.29, residual support = 56.4: * O T HB2 PHE 59 - HA PHE 59 3.03 +/- 0.15 99.664% * 99.6348% (1.00 10.00 3.29 56.40) = 100.000% kept QB PHE 55 - HA PHE 59 8.43 +/- 0.46 0.237% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HA PHE 59 11.16 +/- 0.57 0.044% * 0.0604% (0.61 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HA PHE 59 11.93 +/- 0.47 0.028% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% HD3 PRO 93 - HA PHE 59 13.25 +/- 0.44 0.015% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HA PHE 59 13.80 +/- 0.69 0.012% * 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 = 3.97, residual support = 56.4: * O T HB3 PHE 59 - HA PHE 59 2.50 +/- 0.14 99.999% * 99.9552% (1.00 10.00 3.97 56.40) = 100.000% kept HB3 TRP 49 - HA PHE 59 18.91 +/- 0.51 0.001% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 611 (4.35, 3.32, 39.73 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.29, residual support = 56.4: * O T HA PHE 59 - HB2 PHE 59 3.03 +/- 0.15 99.935% * 99.8386% (1.00 10.00 3.29 56.40) = 100.000% kept HA ASP- 113 - HB2 PHE 59 10.53 +/- 0.55 0.058% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% HA TRP 87 - HB2 PHE 59 17.42 +/- 0.38 0.003% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB2 PHE 59 17.34 +/- 0.34 0.003% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB2 PHE 59 22.86 +/- 0.47 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 = 56.4: * O T HB3 PHE 59 - HB2 PHE 59 1.75 +/- 0.00 100.000% * 99.9552% (1.00 10.00 3.44 56.40) = 100.000% kept HB3 TRP 49 - HB2 PHE 59 16.38 +/- 0.63 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 = 3.97, residual support = 56.4: * O T HA PHE 59 - HB3 PHE 59 2.50 +/- 0.14 99.959% * 99.8386% (1.00 10.00 3.97 56.40) = 100.000% kept HA ASP- 113 - HB3 PHE 59 9.29 +/- 0.48 0.039% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% HA TRP 87 - HB3 PHE 59 18.37 +/- 0.54 0.001% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB3 PHE 59 17.71 +/- 0.38 0.001% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB3 PHE 59 23.56 +/- 0.60 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 = 56.4: * O T HB2 PHE 59 - HB3 PHE 59 1.75 +/- 0.00 99.959% * 99.6348% (1.00 10.00 3.44 56.40) = 100.000% kept QB PHE 55 - HB3 PHE 59 6.70 +/- 0.48 0.035% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HB3 PHE 59 9.76 +/- 0.53 0.004% * 0.0604% (0.61 1.00 0.02 0.02) = 0.000% HD3 PRO 93 - HB3 PHE 59 11.16 +/- 0.47 0.002% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HB3 PHE 59 12.63 +/- 0.67 0.001% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HB3 PHE 59 14.12 +/- 0.58 0.000% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.00 A, kept. Peak 616 (3.16, 3.16, 39.73 ppm): 1 diagonal assignment: * HB3 PHE 59 - HB3 PHE 59 (1.00) kept Peak 617 (3.92, 3.92, 62.21 ppm): 1 diagonal assignment: * HA PHE 60 - HA PHE 60 (1.00) kept Peak 618 (3.40, 3.92, 62.21 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 71.2: * O T HB2 PHE 60 - HA PHE 60 2.96 +/- 0.04 99.991% * 99.9010% (1.00 10.00 4.00 71.23) = 100.000% kept HB2 TRP 87 - HA PHE 60 14.09 +/- 0.34 0.009% * 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 = 71.2: * O T HB3 PHE 60 - HA PHE 60 2.33 +/- 0.02 99.977% * 99.7797% (1.00 10.00 4.00 71.23) = 100.000% kept HB2 PHE 97 - HA PHE 60 9.97 +/- 0.43 0.017% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HA PHE 60 12.51 +/- 0.58 0.004% * 0.0944% (0.95 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HA PHE 60 15.81 +/- 0.60 0.001% * 0.0486% (0.49 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HA PHE 60 20.33 +/- 1.03 0.000% * 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 620 (3.92, 3.40, 40.02 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 71.2: * O T HA PHE 60 - HB2 PHE 60 2.96 +/- 0.04 99.893% * 99.8400% (1.00 10.00 4.00 71.23) = 100.000% kept HB THR 94 - HB2 PHE 60 10.10 +/- 0.40 0.065% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% QB SER 117 - HB2 PHE 60 13.28 +/- 0.60 0.013% * 0.0606% (0.61 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 PHE 60 12.91 +/- 0.59 0.015% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% QB SER 48 - HB2 PHE 60 13.75 +/- 0.31 0.010% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HB2 PHE 60 16.05 +/- 0.38 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 = 71.2: * O T HB3 PHE 60 - HB2 PHE 60 1.75 +/- 0.00 99.998% * 99.7797% (1.00 10.00 4.00 71.23) = 100.000% kept QE LYS+ 106 - HB2 PHE 60 13.62 +/- 0.72 0.000% * 0.0944% (0.95 1.00 0.02 0.02) = 0.000% HB2 PHE 97 - HB2 PHE 60 12.36 +/- 0.54 0.001% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HB2 PHE 60 16.20 +/- 0.64 0.000% * 0.0486% (0.49 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HB2 PHE 60 22.40 +/- 1.10 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 = 71.2: * O T HA PHE 60 - HB3 PHE 60 2.33 +/- 0.02 99.960% * 99.8400% (1.00 10.00 4.00 71.23) = 100.000% kept HB THR 94 - HB3 PHE 60 9.03 +/- 0.28 0.030% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% QB SER 117 - HB3 PHE 60 13.15 +/- 0.55 0.003% * 0.0606% (0.61 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HB3 PHE 60 13.86 +/- 0.74 0.002% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% QB SER 48 - HB3 PHE 60 13.82 +/- 0.43 0.002% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HB3 PHE 60 15.58 +/- 0.46 0.001% * 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 = 71.2: * O T HB2 PHE 60 - HB3 PHE 60 1.75 +/- 0.00 99.999% * 99.9010% (1.00 10.00 4.00 71.23) = 100.000% kept HB2 TRP 87 - HB3 PHE 60 13.36 +/- 0.40 0.001% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 2.58 A violated in 0 structures by 0.00 A, kept. Peak 625 (2.97, 2.97, 40.02 ppm): 1 diagonal assignment: * HB3 PHE 60 - HB3 PHE 60 (1.00) kept Peak 626 (3.74, 3.74, 54.57 ppm): 1 diagonal assignment: * HA ALA 61 - HA ALA 61 (1.00) kept Peak 627 (1.43, 3.74, 54.57 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 2.21, residual support = 18.0: * O T QB ALA 61 - HA ALA 61 2.11 +/- 0.01 99.874% * 98.4786% (1.00 10.00 2.21 18.05) = 100.000% kept QG LYS+ 66 - HA ALA 61 7.54 +/- 0.96 0.066% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% T QB ALA 110 - HA ALA 61 12.14 +/- 0.33 0.003% * 0.9091% (0.92 10.00 0.02 0.02) = 0.000% HB3 LEU 67 - HA ALA 61 9.61 +/- 0.87 0.014% * 0.0950% (0.97 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA ALA 61 8.57 +/- 0.72 0.026% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HA ALA 61 10.99 +/- 0.76 0.006% * 0.0854% (0.87 1.00 0.02 0.02) = 0.000% HG LEU 73 - HA ALA 61 11.46 +/- 0.54 0.004% * 0.0637% (0.65 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HA ALA 61 11.11 +/- 0.60 0.005% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 40 - HA ALA 61 13.31 +/- 1.04 0.002% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 80 - HA ALA 61 17.66 +/- 1.13 0.000% * 0.0932% (0.95 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA ALA 61 15.82 +/- 1.76 0.001% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA ALA 61 17.91 +/- 1.08 0.000% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA ALA 61 22.85 +/- 1.08 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 = 18.0: * O T HA ALA 61 - QB ALA 61 2.11 +/- 0.01 99.593% * 98.9510% (1.00 10.00 2.21 18.05) = 100.000% kept HD3 PRO 58 - QB ALA 61 5.83 +/- 0.14 0.231% * 0.0444% (0.45 1.00 0.02 0.74) = 0.000% HD3 PRO 58 - QB ALA 110 6.35 +/- 0.59 0.163% * 0.0328% (0.33 1.00 0.02 0.02) = 0.000% T HA ALA 61 - QB ALA 110 12.14 +/- 0.33 0.003% * 0.7322% (0.74 10.00 0.02 0.02) = 0.000% HD2 PRO 68 - QB ALA 61 11.00 +/- 0.45 0.005% * 0.0936% (0.95 1.00 0.02 0.02) = 0.000% HA VAL 75 - QB ALA 61 11.65 +/- 0.45 0.004% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HA VAL 75 - QB ALA 110 13.83 +/- 0.33 0.001% * 0.0163% (0.16 1.00 0.02 0.02) = 0.000% HD2 PRO 68 - QB ALA 110 19.22 +/- 0.73 0.000% * 0.0693% (0.70 1.00 0.02 0.02) = 0.000% HA VAL 24 - QB ALA 61 17.80 +/- 0.46 0.000% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HA VAL 24 - QB ALA 110 19.58 +/- 0.42 0.000% * 0.0163% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 2.72 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 2.67 +/- 0.20 99.998% * 99.9434% (1.00 10.00 3.00 41.02) = 100.000% kept HB2 PRO 52 - HA ASP- 62 16.68 +/- 0.66 0.002% * 0.0566% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.01 A, kept. Peak 632 (2.45, 4.22, 57.45 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 3.0, residual support = 41.0: * O T HB3 ASP- 62 - HA ASP- 62 2.95 +/- 0.17 99.996% * 99.7306% (0.98 10.00 3.00 41.02) = 100.000% kept HG3 MET 96 - HA ASP- 62 17.10 +/- 0.50 0.003% * 0.0883% (0.87 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HA ASP- 62 24.75 +/- 1.98 0.000% * 0.0658% (0.65 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HA ASP- 62 24.19 +/- 0.61 0.000% * 0.0658% (0.65 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HA ASP- 62 26.07 +/- 0.53 0.000% * 0.0495% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.08 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 2.67 +/- 0.20 99.978% * 99.8236% (1.00 10.00 3.00 41.02) = 100.000% kept HA SER 117 - HB2 ASP- 62 11.51 +/- 0.94 0.022% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% HB THR 26 - HB2 ASP- 62 23.92 +/- 0.36 0.000% * 0.0921% (0.92 1.00 0.02 0.02) = 0.000% HA SER 82 - HB2 ASP- 62 26.85 +/- 0.56 0.000% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.10 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 16.38 +/- 0.79 0.000% * 0.0883% (0.87 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HB2 ASP- 62 23.83 +/- 0.85 0.000% * 0.0658% (0.65 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HB2 ASP- 62 25.80 +/- 1.77 0.000% * 0.0658% (0.65 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HB2 ASP- 62 27.20 +/- 0.59 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 2.95 +/- 0.17 99.965% * 99.8236% (0.98 10.00 3.00 41.02) = 100.000% kept HA SER 117 - HB3 ASP- 62 11.39 +/- 0.58 0.035% * 0.0565% (0.55 1.00 0.02 0.02) = 0.000% HB THR 26 - HB3 ASP- 62 23.31 +/- 0.57 0.000% * 0.0921% (0.90 1.00 0.02 0.02) = 0.000% HA SER 82 - HB3 ASP- 62 25.98 +/- 0.66 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 14.45 +/- 0.85 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 = 244.9: * O T HB2 LEU 63 - HA LEU 63 2.94 +/- 0.07 99.763% * 99.1997% (1.00 10.00 6.28 244.87) = 100.000% kept HB3 ASP- 44 - HA LEU 63 9.21 +/- 0.50 0.114% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA LEU 63 10.15 +/- 0.61 0.064% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA LEU 63 12.94 +/- 0.96 0.016% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA LEU 63 13.15 +/- 0.37 0.013% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA LEU 63 13.84 +/- 0.75 0.010% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA LEU 63 16.79 +/- 0.36 0.003% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LEU 63 17.50 +/- 0.40 0.002% * 0.0681% (0.69 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA LEU 63 13.76 +/- 0.62 0.010% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HA LEU 63 19.10 +/- 0.69 0.001% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA LEU 63 20.41 +/- 0.97 0.001% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA LEU 63 20.14 +/- 0.56 0.001% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 88 - HA LEU 63 18.23 +/- 0.51 0.002% * 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 = 244.9: * O T HB3 LEU 63 - HA LEU 63 2.63 +/- 0.17 95.903% * 99.7424% (1.00 10.00 5.98 244.87) = 99.998% kept QD1 LEU 123 - HA LEU 63 4.95 +/- 0.77 3.201% * 0.0340% (0.34 1.00 0.02 0.02) = 0.001% QG1 VAL 70 - HA LEU 63 6.42 +/- 0.70 0.678% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HA LEU 63 7.65 +/- 0.46 0.197% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HA LEU 63 11.54 +/- 0.81 0.017% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HA LEU 63 14.28 +/- 0.27 0.004% * 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 = 244.9: * O T HG LEU 63 - HA LEU 63 2.73 +/- 0.39 99.797% * 99.8120% (1.00 10.00 5.98 244.87) = 100.000% kept QG1 VAL 107 - HA LEU 63 8.30 +/- 0.41 0.194% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HA LEU 63 13.94 +/- 0.74 0.008% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HA LEU 63 20.15 +/- 0.50 0.001% * 0.0963% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.01 A, kept. Peak 643 (0.58, 3.50, 57.67 ppm): 7 chemical-shift based assignments, quality = 0.616, support = 5.75, residual support = 244.9: T QD2 LEU 63 - HA LEU 63 2.35 +/- 0.39 92.860% * 35.7505% (0.57 10.00 5.77 244.87) = 88.489% kept * T QD1 LEU 63 - HA LEU 63 3.79 +/- 0.13 6.838% * 63.1462% (1.00 10.00 5.63 244.87) = 11.510% kept QD2 LEU 115 - HA LEU 63 7.09 +/- 0.65 0.274% * 0.0527% (0.84 1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HA LEU 63 10.19 +/- 0.77 0.019% * 0.3575% (0.57 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HA LEU 63 12.14 +/- 0.39 0.007% * 0.6315% (1.00 10.00 0.02 0.02) = 0.000% QD2 LEU 80 - HA LEU 63 17.84 +/- 0.77 0.001% * 0.0506% (0.80 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HA LEU 63 16.88 +/- 0.83 0.001% * 0.0111% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.67 A violated in 0 structures by 0.04 A, kept. Peak 644 (0.57, 3.50, 57.67 ppm): 8 chemical-shift based assignments, quality = 0.983, support = 5.76, residual support = 244.9: * T QD2 LEU 63 - HA LEU 63 2.35 +/- 0.39 92.854% * 63.5438% (1.00 10.00 5.77 244.87) = 95.998% kept T QD1 LEU 63 - HA LEU 63 3.79 +/- 0.13 6.837% * 35.9756% (0.57 10.00 5.63 244.87) = 4.002% kept QD2 LEU 115 - HA LEU 63 7.09 +/- 0.65 0.274% * 0.0158% (0.25 1.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HA LEU 63 12.14 +/- 0.39 0.007% * 0.3598% (0.57 10.00 0.02 0.02) = 0.000% QG2 VAL 41 - HA LEU 63 10.34 +/- 0.40 0.017% * 0.0385% (0.61 1.00 0.02 0.02) = 0.000% QD2 LEU 98 - HA LEU 63 11.36 +/- 0.85 0.011% * 0.0261% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - HA LEU 63 17.55 +/- 1.72 0.001% * 0.0261% (0.41 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HA LEU 63 17.84 +/- 0.77 0.001% * 0.0141% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.67 A violated in 0 structures by 0.04 A, kept. Peak 645 (3.50, 1.34, 41.55 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.28, residual support = 244.9: * O T HA LEU 63 - HB2 LEU 63 2.94 +/- 0.07 99.996% * 99.2046% (1.00 10.00 6.28 244.87) = 100.000% kept T HB2 HIS 22 - HB2 LEU 63 18.79 +/- 0.91 0.002% * 0.7581% (0.76 10.00 0.02 0.02) = 0.000% HA2 GLY 101 - HB2 LEU 63 17.95 +/- 0.69 0.002% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 646 (1.34, 1.34, 41.55 ppm): 1 diagonal assignment: * HB2 LEU 63 - HB2 LEU 63 (1.00) kept Peak 647 (0.88, 1.34, 41.55 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 244.9: * O T HB3 LEU 63 - HB2 LEU 63 1.75 +/- 0.00 99.848% * 99.7424% (1.00 10.00 6.31 244.87) = 100.000% kept QG1 VAL 18 - HB2 LEU 63 5.80 +/- 0.64 0.092% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - HB2 LEU 63 7.34 +/- 0.93 0.030% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HB2 LEU 63 7.19 +/- 0.78 0.027% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HB2 LEU 63 11.03 +/- 1.08 0.002% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HB2 LEU 63 12.57 +/- 0.32 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 = 244.9: * O T HG LEU 63 - HB2 LEU 63 2.62 +/- 0.21 99.784% * 99.8120% (1.00 10.00 6.31 244.87) = 100.000% kept QG1 VAL 107 - HB2 LEU 63 7.67 +/- 0.57 0.208% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB2 LEU 63 13.33 +/- 0.95 0.007% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HB2 LEU 63 18.20 +/- 0.68 0.001% * 0.0963% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.02 A, kept. Peak 649 (0.58, 1.34, 41.55 ppm): 7 chemical-shift based assignments, quality = 0.954, support = 6.19, residual support = 244.9: * O T QD1 LEU 63 - HB2 LEU 63 2.27 +/- 0.19 82.582% * 63.1462% (1.00 10.00 6.18 244.87) = 89.408% kept O T QD2 LEU 63 - HB2 LEU 63 3.06 +/- 0.28 17.280% * 35.7505% (0.57 10.00 6.28 244.87) = 10.592% kept QD2 LEU 115 - HB2 LEU 63 7.06 +/- 0.84 0.118% * 0.0527% (0.84 1.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HB2 LEU 63 10.62 +/- 0.59 0.009% * 0.6315% (1.00 10.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HB2 LEU 63 10.62 +/- 0.81 0.009% * 0.3575% (0.57 10.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LEU 63 15.71 +/- 0.86 0.001% * 0.0506% (0.80 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 LEU 63 14.83 +/- 0.93 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 = 0.683, support = 6.21, residual support = 244.9: O T QD1 LEU 63 - HB2 LEU 63 2.27 +/- 0.19 82.560% * 35.9756% (0.57 10.00 6.18 244.87) = 73.014% kept * O T QD2 LEU 63 - HB2 LEU 63 3.06 +/- 0.28 17.276% * 63.5438% (1.00 10.00 6.28 244.87) = 26.986% kept T QD1 LEU 73 - HB2 LEU 63 10.62 +/- 0.59 0.009% * 0.3598% (0.57 10.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 LEU 63 7.06 +/- 0.84 0.118% * 0.0158% (0.25 1.00 0.02 0.02) = 0.000% QG2 VAL 41 - HB2 LEU 63 9.18 +/- 0.50 0.022% * 0.0385% (0.61 1.00 0.02 0.02) = 0.000% QD2 LEU 98 - HB2 LEU 63 10.14 +/- 0.94 0.013% * 0.0261% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - HB2 LEU 63 15.38 +/- 1.82 0.001% * 0.0261% (0.41 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LEU 63 15.71 +/- 0.86 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 = 244.9: * O T HA LEU 63 - HB3 LEU 63 2.63 +/- 0.17 99.998% * 99.8862% (1.00 10.00 5.98 244.87) = 100.000% kept HA2 GLY 101 - HB3 LEU 63 16.69 +/- 0.73 0.002% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - HB3 LEU 63 19.36 +/- 1.16 0.001% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 652 (1.34, 0.88, 41.55 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 244.9: * O T HB2 LEU 63 - HB3 LEU 63 1.75 +/- 0.00 99.971% * 99.1997% (1.00 10.00 6.31 244.87) = 100.000% kept HB3 ASP- 44 - HB3 LEU 63 7.39 +/- 0.76 0.022% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB3 LEU 63 10.76 +/- 1.12 0.002% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB3 LEU 63 11.51 +/- 0.73 0.001% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HB3 LEU 63 12.08 +/- 0.44 0.001% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB3 LEU 63 12.79 +/- 0.89 0.001% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HB3 LEU 63 12.17 +/- 0.70 0.001% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 84 - HB3 LEU 63 15.64 +/- 0.53 0.000% * 0.0681% (0.69 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB3 LEU 63 16.38 +/- 0.71 0.000% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HB3 LEU 63 16.78 +/- 1.04 0.000% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 LEU 63 18.07 +/- 1.23 0.000% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB3 LEU 63 18.71 +/- 0.81 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 88 - HB3 LEU 63 16.56 +/- 0.54 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 = 244.9: * O T HG LEU 63 - HB3 LEU 63 2.93 +/- 0.19 99.642% * 99.8120% (1.00 10.00 6.00 244.87) = 100.000% kept QG1 VAL 107 - HB3 LEU 63 7.86 +/- 0.72 0.348% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB3 LEU 63 14.57 +/- 0.92 0.008% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HB3 LEU 63 18.09 +/- 0.79 0.002% * 0.0963% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.09 A, kept. Peak 655 (0.58, 0.88, 41.55 ppm): 7 chemical-shift based assignments, quality = 0.823, support = 5.92, residual support = 244.9: * O T QD1 LEU 63 - HB3 LEU 63 2.49 +/- 0.19 45.162% * 63.1462% (1.00 10.00 5.88 244.87) = 59.300% kept O T QD2 LEU 63 - HB3 LEU 63 2.42 +/- 0.37 54.748% * 35.7505% (0.57 10.00 5.98 244.87) = 40.699% kept T QD1 LEU 73 - HB3 LEU 63 10.21 +/- 0.77 0.009% * 0.6315% (1.00 10.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HB3 LEU 63 9.45 +/- 0.90 0.016% * 0.3575% (0.57 10.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 LEU 63 7.86 +/- 0.95 0.064% * 0.0527% (0.84 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LEU 63 15.85 +/- 0.93 0.001% * 0.0506% (0.80 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB3 LEU 63 14.80 +/- 1.05 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 = 0.862, support = 5.95, residual support = 244.9: * O T QD2 LEU 63 - HB3 LEU 63 2.42 +/- 0.37 54.734% * 63.5438% (1.00 10.00 5.98 244.87) = 68.166% kept O T QD1 LEU 63 - HB3 LEU 63 2.49 +/- 0.19 45.148% * 35.9756% (0.57 10.00 5.88 244.87) = 31.834% kept T QD1 LEU 73 - HB3 LEU 63 10.21 +/- 0.77 0.009% * 0.3598% (0.57 10.00 0.02 0.02) = 0.000% QG2 VAL 41 - HB3 LEU 63 8.41 +/- 0.66 0.028% * 0.0385% (0.61 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 LEU 63 7.86 +/- 0.95 0.064% * 0.0158% (0.25 1.00 0.02 0.02) = 0.000% QD2 LEU 98 - HB3 LEU 63 9.43 +/- 0.95 0.016% * 0.0261% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - HB3 LEU 63 15.57 +/- 1.96 0.001% * 0.0261% (0.41 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LEU 63 15.85 +/- 0.93 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 = 244.9: * O T HA LEU 63 - HG LEU 63 2.73 +/- 0.39 99.997% * 99.8862% (1.00 10.00 5.98 244.87) = 100.000% kept HB2 HIS 22 - HG LEU 63 20.51 +/- 1.06 0.001% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% HA2 GLY 101 - HG LEU 63 17.89 +/- 0.76 0.002% * 0.0375% (0.38 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 = 244.9: * O T HB2 LEU 63 - HG LEU 63 2.62 +/- 0.21 99.721% * 99.1997% (1.00 10.00 6.31 244.87) = 100.000% kept HB3 ASP- 44 - HG LEU 63 7.59 +/- 0.70 0.190% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG LEU 63 11.34 +/- 0.75 0.022% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG LEU 63 11.80 +/- 1.22 0.019% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG LEU 63 11.02 +/- 0.78 0.018% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HG LEU 63 13.90 +/- 0.79 0.006% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG LEU 63 14.66 +/- 0.88 0.003% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HG LEU 63 11.89 +/- 0.63 0.014% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG LEU 63 15.91 +/- 0.53 0.002% * 0.0681% (0.69 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG LEU 63 18.49 +/- 0.94 0.001% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG LEU 63 19.08 +/- 1.10 0.001% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG LEU 63 16.38 +/- 0.62 0.002% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HG LEU 63 20.40 +/- 0.82 0.001% * 0.0445% (0.45 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 = 244.9: * O T HB3 LEU 63 - HG LEU 63 2.93 +/- 0.19 97.180% * 99.7424% (1.00 10.00 6.00 244.87) = 99.999% kept QD1 LEU 123 - HG LEU 63 5.96 +/- 0.73 1.804% * 0.0340% (0.34 1.00 0.02 0.02) = 0.001% QG1 VAL 18 - HG LEU 63 7.44 +/- 0.69 0.488% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - HG LEU 63 7.41 +/- 1.01 0.484% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HG LEU 63 12.33 +/- 0.53 0.020% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HG LEU 63 11.97 +/- 1.05 0.024% * 0.0340% (0.34 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 = 0.841, support = 5.66, residual support = 244.9: * O T QD1 LEU 63 - HG LEU 63 2.12 +/- 0.01 49.293% * 63.0834% (1.00 10.00 5.61 244.87) = 63.259% kept O T QD2 LEU 63 - HG LEU 63 2.11 +/- 0.02 50.567% * 35.7149% (0.57 10.00 5.75 244.87) = 36.740% kept QD2 LEU 115 - HG LEU 63 6.05 +/- 0.79 0.132% * 0.0527% (0.84 1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HG LEU 63 9.84 +/- 0.89 0.006% * 0.3571% (0.57 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HG LEU 63 11.72 +/- 0.75 0.002% * 0.6308% (1.00 10.00 0.02 0.02) = 0.000% T QG1 VAL 83 - HG LEU 63 15.72 +/- 0.82 0.000% * 0.1105% (0.18 10.00 0.02 0.02) = 0.000% QD2 LEU 80 - HG LEU 63 16.83 +/- 0.93 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 = 0.846, support = 5.7, residual support = 244.9: * O T QD2 LEU 63 - HG LEU 63 2.11 +/- 0.02 50.566% * 63.5438% (1.00 10.00 5.75 244.87) = 64.438% kept O T QD1 LEU 63 - HG LEU 63 2.12 +/- 0.01 49.291% * 35.9756% (0.57 10.00 5.61 244.87) = 35.562% kept QD2 LEU 115 - HG LEU 63 6.05 +/- 0.79 0.132% * 0.0158% (0.25 1.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HG LEU 63 11.72 +/- 0.75 0.002% * 0.3598% (0.57 10.00 0.02 0.02) = 0.000% QG2 VAL 41 - HG LEU 63 9.84 +/- 0.66 0.005% * 0.0385% (0.61 1.00 0.02 0.02) = 0.000% QD2 LEU 98 - HG LEU 63 10.49 +/- 0.95 0.004% * 0.0261% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - HG LEU 63 16.52 +/- 1.58 0.000% * 0.0261% (0.41 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HG LEU 63 16.83 +/- 0.93 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 = 5.63, residual support = 244.9: * T HA LEU 63 - QD1 LEU 63 3.79 +/- 0.13 97.205% * 98.5216% (1.00 10.00 5.63 244.87) = 99.998% kept T HA LEU 63 - QD1 LEU 73 12.14 +/- 0.39 0.092% * 0.9852% (1.00 10.00 0.02 0.02) = 0.001% T HA LEU 63 - QD1 LEU 104 10.19 +/- 0.77 0.291% * 0.2412% (0.24 10.00 0.02 0.02) = 0.001% HB2 HIS 22 - QD1 LEU 73 9.73 +/- 0.34 0.347% * 0.0753% (0.76 1.00 0.02 0.02) = 0.000% HA2 GLY 101 - QD1 LEU 104 7.89 +/- 0.86 1.666% * 0.0091% (0.09 1.00 0.02 0.02) = 0.000% HA2 GLY 101 - QD1 LEU 73 10.16 +/- 1.15 0.332% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HA2 GLY 101 - QD1 LEU 63 13.73 +/- 0.48 0.044% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - QD1 LEU 63 15.93 +/- 0.85 0.019% * 0.0753% (0.76 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - QD1 LEU 104 21.45 +/- 1.13 0.003% * 0.0184% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.07 A, kept. Peak 664 (1.34, 0.58, 26.34 ppm): 39 chemical-shift based assignments, quality = 1.0, support = 6.18, residual support = 244.9: * O T HB2 LEU 63 - QD1 LEU 63 2.27 +/- 0.19 90.906% * 95.2053% (1.00 10.00 6.18 244.87) = 99.996% kept HB3 ASP- 44 - QD1 LEU 63 4.96 +/- 0.60 1.073% * 0.0933% (0.98 1.00 0.02 0.02) = 0.001% HB2 LEU 31 - QD1 LEU 73 4.92 +/- 0.30 1.093% * 0.0854% (0.90 1.00 0.02 3.29) = 0.001% HG2 LYS+ 99 - QD1 LEU 104 3.72 +/- 0.47 6.059% * 0.0132% (0.14 1.00 0.02 18.87) = 0.001% T HB3 LEU 80 - QD1 LEU 73 8.26 +/- 0.36 0.044% * 0.9332% (0.98 10.00 0.02 0.02) = 0.000% T HB2 LEU 63 - QD1 LEU 73 10.62 +/- 0.59 0.010% * 0.9521% (1.00 10.00 0.02 0.02) = 0.000% HG LEU 98 - QD1 LEU 73 7.16 +/- 0.66 0.120% * 0.0762% (0.80 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD1 LEU 104 6.81 +/- 0.91 0.297% * 0.0187% (0.20 1.00 0.02 4.54) = 0.000% HG LEU 98 - QD1 LEU 63 8.27 +/- 0.91 0.054% * 0.0762% (0.80 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 63 8.06 +/- 0.36 0.049% * 0.0616% (0.65 1.00 0.02 0.02) = 0.000% T HB2 LEU 63 - QD1 LEU 104 10.62 +/- 0.81 0.011% * 0.2330% (0.24 10.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD1 LEU 73 8.97 +/- 0.30 0.026% * 0.0933% (0.98 1.00 0.02 6.65) = 0.000% T HB3 LEU 80 - QD1 LEU 63 14.35 +/- 0.95 0.002% * 0.9332% (0.98 10.00 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 73 9.68 +/- 0.34 0.017% * 0.0654% (0.69 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 63 10.44 +/- 0.52 0.011% * 0.0854% (0.90 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 63 8.31 +/- 0.54 0.049% * 0.0147% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 104 9.09 +/- 0.92 0.028% * 0.0209% (0.22 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD1 LEU 63 11.36 +/- 0.46 0.007% * 0.0795% (0.84 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD1 LEU 63 11.01 +/- 0.54 0.009% * 0.0539% (0.57 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 63 11.82 +/- 0.29 0.005% * 0.0654% (0.69 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD1 LEU 73 11.53 +/- 0.52 0.006% * 0.0539% (0.57 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 104 7.63 +/- 0.42 0.080% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD1 LEU 73 11.55 +/- 0.41 0.006% * 0.0427% (0.45 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD1 LEU 63 14.07 +/- 0.59 0.002% * 0.0854% (0.90 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 73 14.18 +/- 0.55 0.002% * 0.0616% (0.65 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD1 LEU 104 10.73 +/- 0.54 0.009% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% T HB3 LEU 80 - QD1 LEU 104 18.54 +/- 1.06 0.000% * 0.2284% (0.24 10.00 0.02 0.02) = 0.000% QB ALA 88 - QD1 LEU 63 12.15 +/- 0.43 0.004% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD1 LEU 104 13.02 +/- 0.84 0.003% * 0.0228% (0.24 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 73 16.08 +/- 0.85 0.001% * 0.0854% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD1 LEU 73 12.41 +/- 0.42 0.004% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 73 12.45 +/- 0.75 0.004% * 0.0147% (0.15 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD1 LEU 104 13.29 +/- 0.86 0.003% * 0.0209% (0.22 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD1 LEU 63 16.33 +/- 0.55 0.001% * 0.0427% (0.45 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD1 LEU 73 19.44 +/- 0.53 0.000% * 0.0795% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 104 15.31 +/- 0.59 0.001% * 0.0160% (0.17 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD1 LEU 104 15.91 +/- 0.47 0.001% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 104 15.60 +/- 0.66 0.001% * 0.0151% (0.16 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD1 LEU 104 13.77 +/- 0.55 0.002% * 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 = 5.88, residual support = 244.9: * O T HB3 LEU 63 - QD1 LEU 63 2.49 +/- 0.19 87.767% * 98.2083% (1.00 10.00 5.88 244.87) = 99.994% kept QD1 LEU 71 - QD1 LEU 73 4.39 +/- 1.15 8.505% * 0.0335% (0.34 1.00 0.02 0.02) = 0.003% QG1 VAL 18 - QD1 LEU 73 5.34 +/- 0.32 1.060% * 0.0675% (0.69 1.00 0.02 0.02) = 0.001% QG1 VAL 18 - QD1 LEU 63 5.63 +/- 0.49 0.967% * 0.0675% (0.69 1.00 0.02 0.02) = 0.001% QG1 VAL 70 - QD1 LEU 63 6.39 +/- 0.65 0.404% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% T HB3 LEU 63 - QD1 LEU 73 10.21 +/- 0.77 0.021% * 0.9821% (1.00 10.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD1 LEU 63 6.18 +/- 0.54 0.457% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% T HB3 LEU 63 - QD1 LEU 104 9.45 +/- 0.90 0.035% * 0.2404% (0.24 10.00 0.02 0.02) = 0.000% QG1 VAL 70 - QD1 LEU 104 6.33 +/- 0.93 0.496% * 0.0136% (0.14 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - QD1 LEU 73 8.40 +/- 0.64 0.080% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - QD1 LEU 63 9.02 +/- 0.26 0.042% * 0.0635% (0.65 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD1 LEU 63 9.53 +/- 0.79 0.032% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD1 LEU 104 8.37 +/- 0.82 0.080% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - QD1 LEU 73 12.93 +/- 0.46 0.005% * 0.0635% (0.65 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD1 LEU 104 9.93 +/- 0.83 0.025% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - QD1 LEU 104 11.23 +/- 0.80 0.012% * 0.0165% (0.17 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD1 LEU 73 13.49 +/- 0.91 0.004% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - QD1 LEU 104 12.55 +/- 0.38 0.006% * 0.0156% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 2.83 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 = 5.61, residual support = 244.9: * O T HG LEU 63 - QD1 LEU 63 2.12 +/- 0.01 98.745% * 96.2195% (1.00 10.00 5.61 244.87) = 99.998% kept T QG1 VAL 107 - QD1 LEU 63 4.60 +/- 0.41 1.143% * 0.1485% (0.15 10.00 0.02 0.02) = 0.002% T QG2 VAL 24 - QD1 LEU 73 7.46 +/- 0.31 0.054% * 0.9286% (0.97 10.00 0.02 0.02) = 0.001% T HG LEU 63 - QD1 LEU 73 11.72 +/- 0.75 0.004% * 0.9622% (1.00 10.00 0.02 0.02) = 0.000% T HG LEU 63 - QD1 LEU 104 9.84 +/- 0.89 0.012% * 0.2355% (0.24 10.00 0.02 0.02) = 0.000% T QG1 VAL 107 - QD1 LEU 104 8.20 +/- 0.34 0.030% * 0.0363% (0.04 10.00 0.02 0.02) = 0.000% T QG2 VAL 24 - QD1 LEU 63 14.65 +/- 0.43 0.001% * 0.9286% (0.97 10.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 63 10.56 +/- 0.79 0.007% * 0.0735% (0.76 1.00 0.02 0.02) = 0.000% T QG1 VAL 107 - QD1 LEU 73 12.26 +/- 0.35 0.003% * 0.1485% (0.15 10.00 0.02 0.02) = 0.000% T QG2 VAL 24 - QD1 LEU 104 15.88 +/- 0.68 0.001% * 0.2273% (0.24 10.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 73 20.13 +/- 0.69 0.000% * 0.0735% (0.76 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 104 17.74 +/- 0.63 0.000% * 0.0180% (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 = 5.77, residual support = 244.9: * T HA LEU 63 - QD2 LEU 63 2.35 +/- 0.39 99.994% * 99.8862% (1.00 10.00 5.77 244.87) = 100.000% kept HA2 GLY 101 - QD2 LEU 63 13.99 +/- 0.97 0.005% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - QD2 LEU 63 17.73 +/- 1.02 0.001% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 1 structures by 0.05 A, kept. Peak 670 (1.34, 0.57, 23.00 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 6.28, residual support = 244.9: * O T HB2 LEU 63 - QD2 LEU 63 3.06 +/- 0.28 98.448% * 98.3391% (1.00 10.00 6.28 244.87) = 99.999% kept HB3 ASP- 44 - QD2 LEU 63 7.16 +/- 0.62 0.696% * 0.0964% (0.98 1.00 0.02 0.02) = 0.001% QB ALA 124 - QD2 LEU 63 8.68 +/- 0.57 0.240% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD2 LEU 63 9.12 +/- 1.05 0.213% * 0.0787% (0.80 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD2 LEU 63 9.99 +/- 0.64 0.082% * 0.0636% (0.65 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD2 LEU 63 10.39 +/- 1.10 0.092% * 0.0557% (0.57 1.00 0.02 0.02) = 0.000% T HB3 LEU 80 - QD2 LEU 63 16.28 +/- 1.19 0.005% * 0.9639% (0.98 10.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD2 LEU 63 9.26 +/- 0.53 0.157% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD2 LEU 63 12.46 +/- 0.77 0.024% * 0.0821% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD2 LEU 63 13.58 +/- 0.36 0.014% * 0.0675% (0.69 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD2 LEU 63 15.03 +/- 1.06 0.009% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD2 LEU 63 16.04 +/- 1.07 0.006% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD2 LEU 63 13.68 +/- 0.47 0.014% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.37 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 = 5.98, residual support = 244.9: * O T HB3 LEU 63 - QD2 LEU 63 2.42 +/- 0.37 93.586% * 99.7424% (1.00 10.00 5.98 244.87) = 99.997% kept QD1 LEU 123 - QD2 LEU 63 4.41 +/- 0.73 5.022% * 0.0340% (0.34 1.00 0.02 0.02) = 0.002% QG1 VAL 70 - QD2 LEU 63 5.37 +/- 0.84 1.003% * 0.0565% (0.57 1.00 0.02 0.02) = 0.001% QG1 VAL 18 - QD2 LEU 63 6.68 +/- 0.70 0.335% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - QD2 LEU 63 10.48 +/- 0.39 0.025% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD2 LEU 63 9.64 +/- 0.97 0.030% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.05 A, kept. Peak 672 (1.06, 0.57, 23.00 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 244.9: * O T HG LEU 63 - QD2 LEU 63 2.11 +/- 0.02 99.474% * 98.8183% (1.00 10.00 5.75 244.87) = 99.999% kept T QG1 VAL 107 - QD2 LEU 63 5.25 +/- 0.56 0.520% * 0.1525% (0.15 10.00 0.02 0.02) = 0.001% T QG2 VAL 24 - QD2 LEU 63 16.02 +/- 0.70 0.001% * 0.9537% (0.97 10.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD2 LEU 63 11.19 +/- 1.07 0.005% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 2.53 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 = 19.9: * O T QB ALA 64 - HA ALA 64 2.12 +/- 0.01 100.000% * 99.9825% (1.00 10.00 2.00 19.90) = 100.000% kept QB ALA 47 - HA ALA 64 16.36 +/- 0.42 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 677 (2.84, 0.40, 18.57 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 2.05, residual support = 21.9: * O T HA ALA 64 - QB ALA 64 2.12 +/- 0.01 79.725% * 72.6945% (1.00 10.00 2.00 19.90) = 91.287% kept T HB2 PHE 72 - QB ALA 64 2.73 +/- 0.30 20.274% * 27.2831% (0.38 10.00 2.60 42.67) = 8.713% kept HB3 ASN 35 - QB ALA 64 15.39 +/- 0.52 0.001% * 0.0224% (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 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 = 6.53, residual support = 161.8: * O T QB LYS+ 65 - HA LYS+ 65 2.42 +/- 0.05 98.713% * 99.3780% (0.92 10.00 6.53 161.77) = 99.999% kept QB LYS+ 66 - HA LYS+ 65 5.36 +/- 0.14 0.850% * 0.0563% (0.52 1.00 0.02 27.57) = 0.000% HB3 GLN 17 - HA LYS+ 65 6.52 +/- 0.94 0.383% * 0.0603% (0.56 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HA LYS+ 65 12.57 +/- 0.50 0.005% * 0.0992% (0.92 1.00 0.02 0.02) = 0.000% T QB LYS+ 65 - HA LYS+ 121 13.86 +/- 0.47 0.003% * 0.1121% (0.10 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - HA LYS+ 121 9.26 +/- 0.49 0.034% * 0.0063% (0.06 1.00 0.02 0.02) = 0.000% HB VAL 41 - HA LYS+ 65 14.82 +/- 0.88 0.002% * 0.0373% (0.35 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HA LYS+ 121 13.30 +/- 0.59 0.004% * 0.0110% (0.10 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA LYS+ 65 19.25 +/- 0.62 0.000% * 0.0830% (0.77 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HA LYS+ 65 20.09 +/- 0.95 0.000% * 0.0974% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HA LYS+ 121 17.44 +/- 0.74 0.001% * 0.0112% (0.10 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA LYS+ 65 19.97 +/- 0.93 0.000% * 0.0248% (0.23 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA LYS+ 121 14.76 +/- 0.79 0.002% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% HB VAL 41 - HA LYS+ 121 16.18 +/- 0.88 0.001% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA LYS+ 121 18.54 +/- 0.43 0.001% * 0.0094% (0.09 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HA LYS+ 121 21.40 +/- 0.65 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 = 0.876, support = 5.42, residual support = 167.5: * O T HG2 LYS+ 65 - HA LYS+ 65 2.76 +/- 0.46 39.892% * 53.0514% (0.92 10.00 5.27 161.77) = 93.622% kept O T HB3 LYS+ 121 - HA LYS+ 121 2.56 +/- 0.28 54.155% * 1.4928% (0.03 10.00 8.22 319.44) = 3.576% kept T QD LYS+ 66 - HA LYS+ 65 5.51 +/- 0.65 0.869% * 38.5232% (0.67 10.00 5.58 27.57) = 1.482% kept T HD2 LYS+ 121 - HA LYS+ 121 3.92 +/- 0.38 5.028% * 5.9339% (0.10 10.00 7.74 319.44) = 1.320% kept T HD2 LYS+ 121 - HA LYS+ 65 15.54 +/- 1.80 0.001% * 0.5258% (0.91 10.00 0.02 0.02) = 0.000% T QD LYS+ 66 - HA LYS+ 121 10.55 +/- 0.93 0.013% * 0.0435% (0.08 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 65 12.72 +/- 0.98 0.004% * 0.0819% (0.14 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 65 12.60 +/- 0.86 0.004% * 0.0443% (0.77 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - HA LYS+ 65 15.97 +/- 0.86 0.001% * 0.1323% (0.23 10.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 65 15.57 +/- 0.46 0.001% * 0.0526% (0.91 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HA LYS+ 65 13.22 +/- 1.21 0.003% * 0.0118% (0.21 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HA LYS+ 121 16.99 +/- 0.46 0.001% * 0.0599% (0.10 10.00 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 121 9.93 +/- 0.62 0.017% * 0.0015% (0.03 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HA LYS+ 121 11.59 +/- 0.80 0.007% * 0.0013% (0.02 1.00 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 65 17.63 +/- 0.93 0.001% * 0.0132% (0.23 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 121 20.49 +/- 0.97 0.000% * 0.0092% (0.02 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 121 14.22 +/- 0.39 0.002% * 0.0010% (0.02 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 65 20.47 +/- 0.42 0.000% * 0.0093% (0.16 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 121 21.02 +/- 0.92 0.000% * 0.0050% (0.09 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 121 22.24 +/- 0.52 0.000% * 0.0059% (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 = 160.7: * O T HG3 LYS+ 65 - HA LYS+ 65 3.25 +/- 0.60 77.360% * 94.0974% (0.92 10.00 5.27 161.77) = 99.360% kept T HD3 LYS+ 121 - HA LYS+ 121 4.33 +/- 0.49 22.298% * 2.1015% (0.02 10.00 6.72 319.44) = 0.640% HB VAL 42 - HA LYS+ 65 10.23 +/- 0.64 0.117% * 0.0941% (0.92 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HA LYS+ 65 17.56 +/- 1.10 0.004% * 0.9326% (0.91 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HA LYS+ 121 12.19 +/- 0.42 0.035% * 0.0921% (0.09 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 121 - HA LYS+ 65 16.49 +/- 1.97 0.010% * 0.1862% (0.18 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 65 13.95 +/- 0.52 0.018% * 0.0933% (0.91 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HA LYS+ 65 19.84 +/- 0.60 0.002% * 0.8162% (0.80 10.00 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 65 15.01 +/- 0.89 0.011% * 0.0683% (0.67 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HA LYS+ 121 16.69 +/- 1.19 0.006% * 0.1041% (0.10 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HA LYS+ 65 23.96 +/- 1.03 0.001% * 0.9223% (0.90 10.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 65 12.76 +/- 0.56 0.028% * 0.0209% (0.21 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA LYS+ 121 17.25 +/- 0.39 0.005% * 0.1062% (0.10 10.00 0.02 0.02) = 0.000% HB VAL 42 - HA LYS+ 121 12.52 +/- 0.87 0.032% * 0.0106% (0.10 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 65 15.94 +/- 0.46 0.007% * 0.0422% (0.41 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA LYS+ 65 19.42 +/- 0.69 0.002% * 0.0890% (0.87 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA LYS+ 65 17.40 +/- 0.50 0.004% * 0.0290% (0.28 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 121 13.26 +/- 0.48 0.022% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 65 17.17 +/- 0.99 0.005% * 0.0186% (0.18 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HA LYS+ 121 23.08 +/- 1.42 0.001% * 0.1052% (0.10 10.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA LYS+ 121 15.73 +/- 0.41 0.008% * 0.0100% (0.10 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 65 20.00 +/- 0.58 0.002% * 0.0262% (0.26 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 121 14.50 +/- 0.80 0.013% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 121 20.75 +/- 0.65 0.001% * 0.0105% (0.10 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA LYS+ 121 17.60 +/- 0.37 0.004% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 121 25.22 +/- 1.71 0.001% * 0.0077% (0.08 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 121 21.22 +/- 0.31 0.001% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 121 21.66 +/- 0.72 0.001% * 0.0024% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.16 A, kept. Peak 684 (1.66, 3.96, 58.29 ppm): 22 chemical-shift based assignments, quality = 0.844, support = 5.09, residual support = 176.9: * T QD LYS+ 65 - HA LYS+ 65 2.93 +/- 0.53 50.332% * 86.8789% (0.92 10.00 4.75 161.77) = 90.369% kept O T HB2 LYS+ 121 - HA LYS+ 121 2.91 +/- 0.05 47.633% * 9.7826% (0.10 10.00 8.31 319.44) = 9.630% kept T HB2 LEU 123 - HA LYS+ 121 5.14 +/- 0.77 1.990% * 0.0334% (0.04 10.00 0.02 2.40) = 0.001% T HB2 LYS+ 121 - HA LYS+ 65 15.29 +/- 0.55 0.002% * 0.8669% (0.92 10.00 0.02 0.02) = 0.000% T HB2 LEU 123 - HA LYS+ 65 13.24 +/- 1.09 0.007% * 0.2964% (0.31 10.00 0.02 0.02) = 0.000% QB ALA 57 - HA LYS+ 65 11.07 +/- 0.31 0.016% * 0.0242% (0.26 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 65 20.34 +/- 0.69 0.000% * 0.8020% (0.85 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LYS+ 65 12.86 +/- 0.56 0.007% * 0.0492% (0.52 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HA LYS+ 121 15.30 +/- 1.27 0.003% * 0.0555% (0.06 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 121 16.35 +/- 0.52 0.002% * 0.0980% (0.10 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HA LYS+ 65 21.97 +/- 0.88 0.000% * 0.4919% (0.52 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 121 18.10 +/- 0.59 0.001% * 0.0905% (0.10 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA LYS+ 121 16.43 +/- 0.59 0.002% * 0.0244% (0.03 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA LYS+ 65 23.89 +/- 0.51 0.000% * 0.2166% (0.23 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HA LYS+ 65 23.05 +/- 0.76 0.000% * 0.1340% (0.14 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HA LYS+ 121 16.22 +/- 0.94 0.002% * 0.0151% (0.02 10.00 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 65 22.16 +/- 0.60 0.000% * 0.0861% (0.91 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 65 19.13 +/- 0.61 0.001% * 0.0326% (0.35 1.00 0.02 0.02) = 0.000% QB ALA 57 - HA LYS+ 121 16.64 +/- 0.18 0.001% * 0.0027% (0.03 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LYS+ 121 19.86 +/- 0.61 0.000% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 121 19.76 +/- 0.42 0.000% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 121 24.72 +/- 1.02 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 = 161.8: * T QE LYS+ 65 - HA LYS+ 65 3.56 +/- 0.98 99.923% * 97.2340% (0.92 10.00 4.75 161.77) = 100.000% kept T QE LYS+ 33 - HA LYS+ 65 15.97 +/- 2.13 0.035% * 0.8720% (0.83 10.00 0.02 0.02) = 0.000% T HB2 ASN 35 - HA LYS+ 65 21.84 +/- 1.04 0.004% * 0.5898% (0.56 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HA LYS+ 121 16.71 +/- 0.88 0.019% * 0.1097% (0.10 10.00 0.02 0.02) = 0.000% T HB2 ASN 28 - HA LYS+ 65 23.84 +/- 0.56 0.002% * 0.9384% (0.89 10.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HA LYS+ 121 21.69 +/- 1.73 0.005% * 0.0984% (0.09 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA LYS+ 65 23.98 +/- 0.54 0.002% * 0.0898% (0.85 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA LYS+ 65 23.29 +/- 0.43 0.003% * 0.0365% (0.35 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA LYS+ 121 23.17 +/- 0.68 0.003% * 0.0101% (0.10 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HA LYS+ 121 22.45 +/- 0.82 0.003% * 0.0067% (0.06 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HA LYS+ 121 27.77 +/- 0.58 0.001% * 0.0106% (0.10 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA LYS+ 121 29.82 +/- 0.64 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 = 6.53, residual support = 161.8: * O T HA LYS+ 65 - QB LYS+ 65 2.42 +/- 0.05 99.824% * 98.7802% (0.92 10.00 6.53 161.77) = 100.000% kept HA2 GLY 16 - QB LYS+ 65 7.36 +/- 0.72 0.154% * 0.1033% (0.97 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - QB LYS+ 65 13.86 +/- 0.47 0.003% * 0.6058% (0.57 10.00 0.02 0.02) = 0.000% HA ALA 120 - QB LYS+ 65 10.93 +/- 0.69 0.013% * 0.1012% (0.95 1.00 0.02 0.02) = 0.000% QB SER 117 - QB LYS+ 65 13.83 +/- 0.52 0.003% * 0.0267% (0.25 1.00 0.02 0.02) = 0.000% HB THR 94 - QB LYS+ 65 16.71 +/- 0.29 0.001% * 0.0692% (0.65 1.00 0.02 0.02) = 0.000% QB SER 48 - QB LYS+ 65 18.77 +/- 0.34 0.000% * 0.0818% (0.76 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QB LYS+ 65 18.22 +/- 0.51 0.001% * 0.0521% (0.49 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QB LYS+ 65 17.73 +/- 0.45 0.001% * 0.0365% (0.34 1.00 0.02 0.02) = 0.000% QB SER 85 - QB LYS+ 65 22.65 +/- 0.41 0.000% * 0.1033% (0.97 1.00 0.02 0.02) = 0.000% HA GLN 32 - QB LYS+ 65 21.32 +/- 0.32 0.000% * 0.0212% (0.20 1.00 0.02 0.02) = 0.000% HA ALA 88 - QB LYS+ 65 23.72 +/- 0.38 0.000% * 0.0187% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 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 = 0.975, support = 5.67, residual support = 149.4: * O T HG2 LYS+ 65 - QB LYS+ 65 2.45 +/- 0.14 87.720% * 57.5064% (1.00 10.00 5.70 161.77) = 90.798% kept T QD LYS+ 66 - QB LYS+ 65 3.95 +/- 0.85 12.243% * 41.7582% (0.73 10.00 5.34 27.57) = 9.202% kept T HD2 LYS+ 121 - QB LYS+ 65 13.29 +/- 1.31 0.004% * 0.5700% (0.99 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QB LYS+ 65 11.61 +/- 0.74 0.009% * 0.0480% (0.84 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QB LYS+ 65 11.17 +/- 0.88 0.012% * 0.0089% (0.15 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QB LYS+ 65 14.99 +/- 0.35 0.002% * 0.0570% (0.99 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - QB LYS+ 65 12.99 +/- 1.01 0.005% * 0.0128% (0.22 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QB LYS+ 65 13.81 +/- 0.79 0.003% * 0.0143% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 104 - QB LYS+ 65 16.27 +/- 0.70 0.001% * 0.0143% (0.25 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QB LYS+ 65 16.83 +/- 0.44 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 = 5.3, residual support = 161.8: * O T QD LYS+ 65 - QB LYS+ 65 2.17 +/- 0.18 99.944% * 97.4795% (1.00 10.00 5.30 161.77) = 100.000% kept QB ALA 57 - QB LYS+ 65 8.54 +/- 0.25 0.031% * 0.0271% (0.28 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QB LYS+ 65 11.13 +/- 1.18 0.015% * 0.0333% (0.34 1.00 0.02 0.02) = 0.000% T HG3 PRO 93 - QB LYS+ 65 15.71 +/- 0.53 0.001% * 0.3659% (0.38 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QB LYS+ 65 11.42 +/- 0.46 0.005% * 0.0552% (0.57 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QB LYS+ 65 13.05 +/- 0.53 0.003% * 0.0973% (1.00 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - QB LYS+ 65 19.60 +/- 0.49 0.000% * 0.8998% (0.92 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - QB LYS+ 65 20.31 +/- 0.82 0.000% * 0.5519% (0.57 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QB LYS+ 65 19.77 +/- 0.49 0.000% * 0.2431% (0.25 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QB LYS+ 65 18.94 +/- 0.74 0.000% * 0.1504% (0.15 10.00 0.02 0.02) = 0.000% HB VAL 83 - QB LYS+ 65 20.27 +/- 0.52 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 = 5.3, residual support = 161.8: * T QE LYS+ 65 - QB LYS+ 65 2.98 +/- 0.62 99.988% * 98.8300% (1.00 10.00 5.30 161.77) = 100.000% kept T QE LYS+ 33 - QB LYS+ 65 16.09 +/- 1.82 0.007% * 0.8863% (0.90 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - QB LYS+ 65 21.79 +/- 0.43 0.001% * 0.0912% (0.92 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - QB LYS+ 65 21.12 +/- 0.86 0.001% * 0.0599% (0.61 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - QB LYS+ 65 22.71 +/- 0.41 0.001% * 0.0954% (0.97 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - QB LYS+ 65 20.73 +/- 0.50 0.001% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 700 (3.96, 1.50, 25.13 ppm): 12 chemical-shift based assignments, quality = 0.923, support = 5.27, residual support = 161.8: * O T HA LYS+ 65 - HG2 LYS+ 65 2.76 +/- 0.46 99.676% * 97.8884% (0.92 10.00 5.27 161.77) = 100.000% kept HA2 GLY 16 - HG2 LYS+ 65 7.50 +/- 0.90 0.301% * 0.1023% (0.97 1.00 0.02 0.02) = 0.000% T HA ALA 120 - HG2 LYS+ 65 14.12 +/- 0.67 0.010% * 1.0031% (0.95 10.00 0.02 0.02) = 0.000% T HA LYS+ 121 - HG2 LYS+ 65 16.99 +/- 0.46 0.003% * 0.6004% (0.57 10.00 0.02 0.02) = 0.000% HB THR 94 - HG2 LYS+ 65 17.94 +/- 0.70 0.002% * 0.0686% (0.65 1.00 0.02 0.02) = 0.000% QB SER 48 - HG2 LYS+ 65 19.66 +/- 0.58 0.001% * 0.0810% (0.76 1.00 0.02 0.02) = 0.000% QB SER 117 - HG2 LYS+ 65 16.67 +/- 0.55 0.003% * 0.0264% (0.25 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HG2 LYS+ 65 19.74 +/- 1.01 0.001% * 0.0516% (0.49 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG2 LYS+ 65 19.13 +/- 0.97 0.002% * 0.0362% (0.34 1.00 0.02 0.02) = 0.000% QB SER 85 - HG2 LYS+ 65 24.21 +/- 0.82 0.000% * 0.1023% (0.97 1.00 0.02 0.02) = 0.000% HA GLN 32 - HG2 LYS+ 65 22.64 +/- 0.96 0.000% * 0.0210% (0.20 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG2 LYS+ 65 25.61 +/- 0.86 0.000% * 0.0186% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 701 (1.80, 1.50, 25.13 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.7, residual support = 161.8: * O T QB LYS+ 65 - HG2 LYS+ 65 2.45 +/- 0.14 98.936% * 99.0387% (1.00 10.00 5.70 161.77) = 99.998% kept T QB LYS+ 66 - HG2 LYS+ 65 6.45 +/- 0.28 0.328% * 0.5607% (0.57 10.00 0.02 27.57) = 0.002% HB3 GLN 17 - HG2 LYS+ 65 6.40 +/- 1.40 0.728% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG2 LYS+ 65 13.50 +/- 1.01 0.004% * 0.0988% (1.00 1.00 0.02 0.02) = 0.000% HB VAL 41 - HG2 LYS+ 65 15.41 +/- 1.29 0.002% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG2 LYS+ 65 17.49 +/- 0.83 0.001% * 0.0827% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HG2 LYS+ 65 20.85 +/- 1.00 0.000% * 0.0971% (0.98 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG2 LYS+ 65 20.14 +/- 1.35 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 = 161.8: * O T QD LYS+ 65 - HG2 LYS+ 65 2.39 +/- 0.12 99.942% * 96.4735% (1.00 10.00 4.44 161.77) = 100.000% kept T HD2 LYS+ 74 - HG2 LYS+ 65 11.15 +/- 0.86 0.011% * 0.5462% (0.57 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 121 - HG2 LYS+ 65 15.83 +/- 0.66 0.001% * 0.9626% (1.00 10.00 0.02 0.02) = 0.000% QB ALA 57 - HG2 LYS+ 65 9.06 +/- 0.63 0.040% * 0.0268% (0.28 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG2 LYS+ 65 21.77 +/- 0.79 0.000% * 0.8906% (0.92 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 65 14.40 +/- 1.24 0.003% * 0.0329% (0.34 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG2 LYS+ 65 22.65 +/- 0.94 0.000% * 0.5462% (0.57 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG2 LYS+ 65 22.80 +/- 0.73 0.000% * 0.2406% (0.25 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 65 17.21 +/- 0.82 0.001% * 0.0362% (0.38 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG2 LYS+ 65 21.91 +/- 0.99 0.000% * 0.1489% (0.15 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 65 21.15 +/- 0.93 0.000% * 0.0956% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.05 A, kept. Peak 706 (2.93, 1.50, 25.13 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 161.8: * O T QE LYS+ 65 - HG2 LYS+ 65 2.50 +/- 0.31 99.997% * 98.8300% (1.00 10.00 4.44 161.77) = 100.000% kept T QE LYS+ 33 - HG2 LYS+ 65 16.86 +/- 1.99 0.002% * 0.8863% (0.90 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG2 LYS+ 65 23.23 +/- 0.91 0.000% * 0.0912% (0.92 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HG2 LYS+ 65 23.78 +/- 1.04 0.000% * 0.0954% (0.97 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG2 LYS+ 65 22.71 +/- 1.31 0.000% * 0.0599% (0.61 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG2 LYS+ 65 21.33 +/- 0.81 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 = 161.8: * T HA LYS+ 65 - QD LYS+ 65 2.93 +/- 0.53 97.703% * 96.9449% (0.92 10.00 4.75 161.77) = 99.999% kept HA2 GLY 16 - QD LYS+ 65 6.43 +/- 1.20 1.216% * 0.1014% (0.97 1.00 0.02 0.02) = 0.001% T HA LYS+ 121 - QD LYS+ 65 16.35 +/- 0.52 0.006% * 0.5946% (0.57 10.00 0.02 0.02) = 0.000% QB SER 117 - HD3 LYS+ 111 8.57 +/- 0.58 0.336% * 0.0065% (0.06 1.00 0.02 0.02) = 0.000% HA ALA 120 - QD LYS+ 65 13.47 +/- 0.82 0.021% * 0.0993% (0.95 1.00 0.02 0.02) = 0.000% QB SER 117 - HD2 LYS+ 111 8.34 +/- 0.93 0.404% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - QD LYS+ 102 15.30 +/- 1.27 0.011% * 0.1503% (0.14 10.00 0.02 0.02) = 0.000% T HA LYS+ 121 - HD3 LYS+ 111 16.43 +/- 0.59 0.006% * 0.1472% (0.14 10.00 0.02 0.02) = 0.000% T HA LYS+ 121 - HD2 LYS+ 111 16.22 +/- 0.94 0.006% * 0.0911% (0.09 10.00 0.02 0.02) = 0.000% HA GLN 32 - QD LYS+ 38 9.68 +/- 0.30 0.117% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - QD LYS+ 38 18.10 +/- 0.59 0.003% * 0.1086% (0.10 10.00 0.02 0.02) = 0.000% HB THR 94 - QD LYS+ 65 17.76 +/- 0.68 0.004% * 0.0679% (0.65 1.00 0.02 0.02) = 0.000% HB THR 94 - HD3 LYS+ 111 13.70 +/- 0.39 0.015% * 0.0168% (0.16 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - QD LYS+ 38 20.34 +/- 0.69 0.001% * 0.1771% (0.17 10.00 0.02 0.02) = 0.000% QB SER 48 - QD LYS+ 65 18.47 +/- 0.71 0.003% * 0.0803% (0.76 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - QD LYS+ 102 21.97 +/- 0.88 0.001% * 0.2450% (0.23 10.00 0.02 0.02) = 0.000% QB SER 117 - QD LYS+ 65 15.99 +/- 0.75 0.008% * 0.0262% (0.25 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD LYS+ 65 18.43 +/- 0.91 0.003% * 0.0511% (0.49 1.00 0.02 0.02) = 0.000% HB THR 94 - HD2 LYS+ 111 13.81 +/- 0.44 0.015% * 0.0104% (0.10 1.00 0.02 0.02) = 0.000% QB SER 85 - QD LYS+ 102 16.28 +/- 1.44 0.005% * 0.0256% (0.24 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QD LYS+ 65 18.22 +/- 0.90 0.004% * 0.0358% (0.34 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HD3 LYS+ 111 23.89 +/- 0.51 0.001% * 0.2400% (0.23 10.00 0.02 0.02) = 0.000% HA ALA 120 - HD3 LYS+ 111 16.62 +/- 0.39 0.005% * 0.0246% (0.23 1.00 0.02 0.02) = 0.000% HA GLN 32 - QD LYS+ 102 12.61 +/- 1.25 0.021% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HD2 LYS+ 111 23.05 +/- 0.76 0.001% * 0.1485% (0.14 10.00 0.02 0.02) = 0.000% HA ALA 120 - HD2 LYS+ 111 16.02 +/- 0.89 0.006% * 0.0152% (0.14 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HD3 LYS+ 111 14.32 +/- 0.68 0.010% * 0.0089% (0.08 1.00 0.02 0.02) = 0.000% HB THR 94 - QD LYS+ 102 16.75 +/- 1.31 0.005% * 0.0172% (0.16 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HD2 LYS+ 111 13.75 +/- 0.83 0.014% * 0.0055% (0.05 1.00 0.02 0.02) = 0.000% QB SER 85 - QD LYS+ 65 23.12 +/- 0.68 0.001% * 0.1014% (0.97 1.00 0.02 0.02) = 0.000% HA ALA 120 - QD LYS+ 102 18.82 +/- 1.10 0.003% * 0.0251% (0.24 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HD3 LYS+ 111 16.55 +/- 0.62 0.004% * 0.0127% (0.12 1.00 0.02 0.02) = 0.000% QB SER 117 - QD LYS+ 102 16.05 +/- 1.16 0.008% * 0.0066% (0.06 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HD2 LYS+ 111 15.75 +/- 0.73 0.006% * 0.0078% (0.07 1.00 0.02 0.02) = 0.000% QB SER 48 - HD3 LYS+ 111 19.68 +/- 1.03 0.002% * 0.0199% (0.19 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QD LYS+ 38 19.12 +/- 0.88 0.002% * 0.0185% (0.18 1.00 0.02 0.02) = 0.000% QB SER 85 - HD3 LYS+ 111 20.49 +/- 0.68 0.001% * 0.0251% (0.24 1.00 0.02 0.02) = 0.000% QB SER 48 - HD2 LYS+ 111 19.37 +/- 1.00 0.002% * 0.0123% (0.12 1.00 0.02 0.02) = 0.000% HA ALA 120 - QD LYS+ 38 20.62 +/- 0.72 0.001% * 0.0181% (0.17 1.00 0.02 0.02) = 0.000% HA ALA 88 - QD LYS+ 102 16.84 +/- 1.52 0.005% * 0.0046% (0.04 1.00 0.02 0.02) = 0.000% QB SER 85 - HD2 LYS+ 111 20.94 +/- 0.84 0.001% * 0.0155% (0.15 1.00 0.02 0.02) = 0.000% HA GLN 32 - QD LYS+ 65 21.57 +/- 0.78 0.001% * 0.0208% (0.20 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QD LYS+ 102 22.86 +/- 0.83 0.001% * 0.0256% (0.24 1.00 0.02 0.02) = 0.000% QB SER 85 - QD LYS+ 38 21.75 +/- 0.56 0.001% * 0.0185% (0.18 1.00 0.02 0.02) = 0.000% HA ALA 88 - HD3 LYS+ 111 18.35 +/- 0.66 0.003% * 0.0046% (0.04 1.00 0.02 0.02) = 0.000% HB THR 94 - QD LYS+ 38 22.45 +/- 0.43 0.001% * 0.0124% (0.12 1.00 0.02 0.02) = 0.000% HA ALA 88 - QD LYS+ 65 24.63 +/- 0.66 0.000% * 0.0184% (0.18 1.00 0.02 0.02) = 0.000% QB SER 48 - QD LYS+ 102 24.73 +/- 1.24 0.000% * 0.0203% (0.19 1.00 0.02 0.02) = 0.000% HA ALA 88 - HD2 LYS+ 111 18.97 +/- 0.82 0.002% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% QB SER 117 - QD LYS+ 38 20.55 +/- 0.51 0.001% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% T HA GLN 32 - HD3 LYS+ 111 31.58 +/- 0.60 0.000% * 0.0515% (0.05 10.00 0.02 0.02) = 0.000% HA2 GLY 16 - HD3 LYS+ 111 29.08 +/- 0.79 0.000% * 0.0251% (0.24 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QD LYS+ 102 25.77 +/- 1.30 0.000% * 0.0091% (0.09 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HD2 LYS+ 111 28.34 +/- 0.89 0.000% * 0.0155% (0.15 1.00 0.02 0.02) = 0.000% QB SER 48 - QD LYS+ 38 28.34 +/- 0.31 0.000% * 0.0147% (0.14 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD LYS+ 102 28.94 +/- 1.25 0.000% * 0.0129% (0.12 1.00 0.02 0.02) = 0.000% HA ALA 88 - QD LYS+ 38 24.05 +/- 0.57 0.001% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QD LYS+ 38 30.65 +/- 0.40 0.000% * 0.0065% (0.06 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD LYS+ 38 33.31 +/- 0.41 0.000% * 0.0093% (0.09 1.00 0.02 0.02) = 0.000% HA GLN 32 - HD2 LYS+ 111 31.72 +/- 0.65 0.000% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.05 A, kept. Peak 708 (1.80, 1.66, 29.54 ppm): 40 chemical-shift based assignments, quality = 0.888, support = 5.22, residual support = 161.5: * O T QB LYS+ 65 - QD LYS+ 65 2.17 +/- 0.18 58.045% * 77.3143% (1.00 10.00 5.30 161.77) = 85.101% kept O T QB LYS+ 102 - QD LYS+ 102 2.34 +/- 0.35 41.018% * 19.1545% (0.25 10.00 4.75 160.26) = 14.899% kept HB3 GLN 17 - QD LYS+ 65 5.71 +/- 1.40 0.478% * 0.0469% (0.61 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QD LYS+ 65 6.58 +/- 0.23 0.084% * 0.0438% (0.57 1.00 0.02 27.57) = 0.000% T QB LYS+ 102 - QD LYS+ 38 8.39 +/- 1.04 0.024% * 0.1384% (0.18 10.00 0.02 0.02) = 0.000% T HG2 PRO 93 - HD2 LYS+ 111 8.94 +/- 0.60 0.015% * 0.0989% (0.13 10.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD LYS+ 102 6.46 +/- 1.02 0.301% * 0.0049% (0.06 1.00 0.02 22.61) = 0.000% T HB VAL 41 - QD LYS+ 102 10.66 +/- 1.22 0.008% * 0.0733% (0.09 10.00 0.02 0.02) = 0.000% T HB VAL 41 - QD LYS+ 38 10.48 +/- 0.47 0.005% * 0.0530% (0.07 10.00 0.02 0.02) = 0.000% T HG2 PRO 93 - QD LYS+ 65 17.04 +/- 0.99 0.000% * 0.6458% (0.84 10.00 0.02 0.02) = 0.000% HG2 PRO 93 - HD3 LYS+ 111 9.36 +/- 0.44 0.010% * 0.0160% (0.21 1.00 0.02 0.02) = 0.000% T HB VAL 41 - QD LYS+ 65 15.37 +/- 1.01 0.001% * 0.2902% (0.38 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 65 13.40 +/- 0.81 0.001% * 0.0771% (1.00 1.00 0.02 0.02) = 0.000% T QB LYS+ 102 - QD LYS+ 65 20.08 +/- 0.78 0.000% * 0.7578% (0.98 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 38 10.98 +/- 0.37 0.004% * 0.0141% (0.18 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 102 13.72 +/- 0.80 0.001% * 0.0195% (0.25 1.00 0.02 0.02) = 0.000% T QB LYS+ 65 - HD3 LYS+ 111 19.77 +/- 0.49 0.000% * 0.1914% (0.25 10.00 0.02 0.02) = 0.000% T QB LYS+ 65 - QD LYS+ 102 20.31 +/- 0.82 0.000% * 0.1954% (0.25 10.00 0.02 0.02) = 0.000% T QB LYS+ 65 - HD2 LYS+ 111 18.94 +/- 0.74 0.000% * 0.1184% (0.15 10.00 0.02 0.02) = 0.000% T QB LYS+ 65 - QD LYS+ 38 19.60 +/- 0.49 0.000% * 0.1412% (0.18 10.00 0.02 0.02) = 0.000% T HG2 PRO 93 - QD LYS+ 102 21.42 +/- 1.35 0.000% * 0.1632% (0.21 10.00 0.02 0.02) = 0.000% T QB LYS+ 102 - HD2 LYS+ 111 21.12 +/- 0.68 0.000% * 0.1161% (0.15 10.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD LYS+ 38 13.06 +/- 0.69 0.001% * 0.0035% (0.05 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QD LYS+ 102 17.39 +/- 0.85 0.000% * 0.0111% (0.14 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QD LYS+ 38 17.05 +/- 0.62 0.000% * 0.0080% (0.10 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD LYS+ 65 19.79 +/- 0.89 0.000% * 0.0193% (0.25 1.00 0.02 0.02) = 0.000% T HG2 PRO 93 - QD LYS+ 38 26.90 +/- 0.44 0.000% * 0.1180% (0.15 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - HD3 LYS+ 111 18.07 +/- 0.48 0.000% * 0.0108% (0.14 1.00 0.02 0.02) = 0.000% T HB VAL 41 - HD2 LYS+ 111 23.81 +/- 1.13 0.000% * 0.0445% (0.06 10.00 0.02 0.02) = 0.000% QB LYS+ 102 - HD3 LYS+ 111 20.68 +/- 0.68 0.000% * 0.0188% (0.24 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HD2 LYS+ 111 17.40 +/- 0.78 0.000% * 0.0067% (0.09 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QD LYS+ 38 20.78 +/- 0.81 0.000% * 0.0086% (0.11 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD3 LYS+ 111 19.22 +/- 0.76 0.000% * 0.0048% (0.06 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QD LYS+ 102 23.25 +/- 0.83 0.000% * 0.0119% (0.15 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HD3 LYS+ 111 26.23 +/- 0.51 0.000% * 0.0191% (0.25 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 LYS+ 111 19.64 +/- 0.73 0.000% * 0.0030% (0.04 1.00 0.02 0.02) = 0.000% HB VAL 41 - HD3 LYS+ 111 23.83 +/- 1.08 0.000% * 0.0072% (0.09 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HD2 LYS+ 111 26.01 +/- 0.66 0.000% * 0.0118% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HD3 LYS+ 111 27.71 +/- 0.77 0.000% * 0.0116% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HD2 LYS+ 111 26.96 +/- 0.75 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 = 0.996, support = 4.42, residual support = 161.0: * O T HG2 LYS+ 65 - QD LYS+ 65 2.39 +/- 0.12 85.168% * 56.2251% (1.00 10.00 4.44 161.77) = 99.554% kept T QD LYS+ 66 - QD LYS+ 65 6.03 +/- 0.74 0.524% * 40.8278% (0.73 10.00 4.29 27.57) = 0.445% O HB3 LYS+ 111 - HD3 LYS+ 111 3.76 +/- 0.10 5.888% * 0.0024% (0.04 1.00 0.02 315.08) = 0.000% O HB3 LYS+ 111 - HD2 LYS+ 111 3.62 +/- 0.32 8.157% * 0.0015% (0.03 1.00 0.02 315.08) = 0.000% T HB2 LYS+ 74 - QD LYS+ 65 11.29 +/- 0.67 0.008% * 0.4696% (0.84 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - QD LYS+ 65 11.05 +/- 1.12 0.011% * 0.0868% (0.15 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QD LYS+ 65 15.69 +/- 1.35 0.001% * 0.5573% (0.99 10.00 0.02 0.02) = 0.000% HG LEU 104 - QD LYS+ 102 7.21 +/- 0.73 0.170% * 0.0035% (0.06 1.00 0.02 0.19) = 0.000% T HD2 LYS+ 121 - HD3 LYS+ 111 14.14 +/- 1.56 0.003% * 0.1380% (0.25 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QD LYS+ 102 14.46 +/- 1.28 0.002% * 0.1409% (0.25 10.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - QD LYS+ 65 16.25 +/- 0.81 0.001% * 0.1402% (0.25 10.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - QD LYS+ 102 13.84 +/- 1.45 0.003% * 0.0354% (0.06 10.00 0.02 0.02) = 0.000% QG2 THR 26 - QD LYS+ 65 14.41 +/- 0.76 0.002% * 0.0557% (0.99 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QD LYS+ 38 18.18 +/- 1.59 0.001% * 0.1018% (0.18 10.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - HD3 LYS+ 111 15.23 +/- 0.76 0.001% * 0.0347% (0.06 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - QD LYS+ 38 9.71 +/- 0.50 0.021% * 0.0023% (0.04 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - QD LYS+ 102 11.03 +/- 1.47 0.014% * 0.0032% (0.06 1.00 0.02 0.02) = 0.000% T QD LYS+ 66 - HD3 LYS+ 111 18.74 +/- 1.10 0.000% * 0.1011% (0.18 10.00 0.02 0.02) = 0.000% T QD LYS+ 66 - QD LYS+ 102 19.46 +/- 1.00 0.000% * 0.1032% (0.18 10.00 0.02 0.02) = 0.000% T QD LYS+ 66 - QD LYS+ 38 18.97 +/- 0.73 0.000% * 0.0746% (0.13 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - QD LYS+ 65 14.46 +/- 1.15 0.002% * 0.0125% (0.22 1.00 0.02 0.02) = 0.000% HG LEU 104 - QD LYS+ 38 11.16 +/- 0.54 0.009% * 0.0026% (0.05 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HD2 LYS+ 111 13.99 +/- 1.42 0.003% * 0.0085% (0.15 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - QD LYS+ 102 22.65 +/- 0.94 0.000% * 0.1421% (0.25 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - HD3 LYS+ 111 21.98 +/- 0.46 0.000% * 0.1163% (0.21 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HD3 LYS+ 111 22.80 +/- 0.73 0.000% * 0.1392% (0.25 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - QD LYS+ 38 21.02 +/- 0.53 0.000% * 0.0858% (0.15 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - QD LYS+ 38 21.77 +/- 0.79 0.000% * 0.1027% (0.18 10.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - QD LYS+ 38 17.40 +/- 0.84 0.001% * 0.0256% (0.05 10.00 0.02 0.02) = 0.000% QG2 THR 26 - QD LYS+ 102 16.33 +/- 0.99 0.001% * 0.0141% (0.25 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HD2 LYS+ 111 21.91 +/- 0.99 0.000% * 0.0861% (0.15 10.00 0.02 0.02) = 0.000% QG2 THR 26 - QD LYS+ 38 15.70 +/- 0.26 0.001% * 0.0102% (0.18 1.00 0.02 0.02) = 0.000% HG LEU 104 - QD LYS+ 65 18.13 +/- 0.77 0.000% * 0.0140% (0.25 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HD3 LYS+ 111 19.90 +/- 0.53 0.000% * 0.0215% (0.04 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - QD LYS+ 102 20.81 +/- 0.98 0.000% * 0.0219% (0.04 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 65 18.74 +/- 0.83 0.000% * 0.0098% (0.18 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD LYS+ 102 19.87 +/- 1.13 0.000% * 0.0119% (0.21 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HD2 LYS+ 111 17.95 +/- 1.28 0.001% * 0.0063% (0.11 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - HD2 LYS+ 111 15.12 +/- 1.12 0.002% * 0.0021% (0.04 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - QD LYS+ 38 22.74 +/- 0.56 0.000% * 0.0158% (0.03 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HD2 LYS+ 111 21.52 +/- 0.60 0.000% * 0.0072% (0.13 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HD3 LYS+ 111 24.64 +/- 0.45 0.000% * 0.0138% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 104 - HD3 LYS+ 111 19.78 +/- 0.55 0.000% * 0.0035% (0.06 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 102 19.71 +/- 1.49 0.000% * 0.0025% (0.04 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HD2 LYS+ 111 24.49 +/- 0.49 0.000% * 0.0085% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 104 - HD2 LYS+ 111 20.00 +/- 0.71 0.000% * 0.0021% (0.04 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HD2 LYS+ 111 19.32 +/- 0.67 0.000% * 0.0013% (0.02 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HD3 LYS+ 111 23.29 +/- 0.64 0.000% * 0.0031% (0.06 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HD2 LYS+ 111 23.16 +/- 0.69 0.000% * 0.0019% (0.03 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 38 25.99 +/- 0.63 0.000% * 0.0018% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.05 A, kept. Peak 712 (1.66, 1.66, 29.54 ppm): 5 diagonal assignments: * QD LYS+ 65 - QD LYS+ 65 (1.00) kept QD LYS+ 38 - QD LYS+ 38 (0.17) kept QD LYS+ 102 - QD LYS+ 102 (0.14) kept HD3 LYS+ 111 - HD3 LYS+ 111 (0.06) kept HD2 LYS+ 111 - HD2 LYS+ 111 (0.02) kept Peak 713 (2.93, 1.66, 29.54 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 161.8: * O T QE LYS+ 65 - QD LYS+ 65 2.10 +/- 0.03 99.901% * 97.0780% (1.00 10.00 4.00 161.77) = 100.000% kept T QE LYS+ 33 - QD LYS+ 38 10.17 +/- 0.73 0.009% * 0.1590% (0.16 10.00 0.02 0.02) = 0.000% HB2 ASN 35 - QD LYS+ 38 7.17 +/- 0.57 0.076% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% T QE LYS+ 33 - QD LYS+ 65 15.90 +/- 1.97 0.001% * 0.8706% (0.90 10.00 0.02 0.02) = 0.000% T QE LYS+ 33 - QD LYS+ 102 15.11 +/- 0.87 0.001% * 0.2201% (0.23 10.00 0.02 0.02) = 0.000% HB2 ASN 35 - QD LYS+ 102 10.45 +/- 1.12 0.008% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - QD LYS+ 102 13.45 +/- 1.55 0.002% * 0.0227% (0.23 1.00 0.02 0.02) = 0.000% T QE LYS+ 65 - QD LYS+ 38 20.60 +/- 1.25 0.000% * 0.1773% (0.18 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - QD LYS+ 102 21.75 +/- 1.18 0.000% * 0.2454% (0.25 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HD3 LYS+ 111 21.70 +/- 0.92 0.000% * 0.2403% (0.25 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HD2 LYS+ 111 20.85 +/- 0.93 0.000% * 0.1487% (0.15 10.00 0.02 0.02) = 0.000% HB2 ASN 28 - QD LYS+ 102 15.94 +/- 1.58 0.001% * 0.0237% (0.24 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - QD LYS+ 38 15.56 +/- 0.43 0.001% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - QD LYS+ 65 22.61 +/- 0.84 0.000% * 0.0937% (0.97 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - QD LYS+ 65 22.52 +/- 0.65 0.000% * 0.0896% (0.92 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - QD LYS+ 65 21.68 +/- 1.10 0.000% * 0.0589% (0.61 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - QD LYS+ 65 20.20 +/- 0.75 0.000% * 0.0364% (0.38 1.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HD3 LYS+ 111 29.51 +/- 1.36 0.000% * 0.2155% (0.22 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - QD LYS+ 38 19.16 +/- 0.60 0.000% * 0.0164% (0.17 1.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HD2 LYS+ 111 29.38 +/- 1.54 0.000% * 0.1334% (0.14 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HD3 LYS+ 111 21.67 +/- 0.59 0.000% * 0.0222% (0.23 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HD2 LYS+ 111 22.11 +/- 0.49 0.000% * 0.0137% (0.14 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - QD LYS+ 102 25.23 +/- 1.34 0.000% * 0.0092% (0.09 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HD3 LYS+ 111 24.94 +/- 0.71 0.000% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HD2 LYS+ 111 24.71 +/- 0.70 0.000% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HD3 LYS+ 111 31.61 +/- 0.62 0.000% * 0.0232% (0.24 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HD3 LYS+ 111 30.65 +/- 0.95 0.000% * 0.0146% (0.15 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HD2 LYS+ 111 31.75 +/- 0.57 0.000% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - QD LYS+ 38 28.35 +/- 0.37 0.000% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HD2 LYS+ 111 30.83 +/- 0.96 0.000% * 0.0090% (0.09 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 = 0.923, support = 4.75, residual support = 161.7: * T HA LYS+ 65 - QE LYS+ 65 3.56 +/- 0.98 88.316% * 97.3939% (0.92 10.00 4.75 161.77) = 99.986% kept T HA GLN 32 - QE LYS+ 33 6.62 +/- 1.63 8.128% * 0.1073% (0.10 10.00 0.02 13.11) = 0.010% HA2 GLY 16 - QE LYS+ 65 6.67 +/- 1.51 3.223% * 0.1018% (0.97 1.00 0.02 0.02) = 0.004% T HA LYS+ 65 - QE LYS+ 33 15.97 +/- 2.13 0.031% * 0.5007% (0.47 10.00 0.02 0.02) = 0.000% T HA LYS+ 121 - QE LYS+ 65 16.71 +/- 0.88 0.016% * 0.5973% (0.57 10.00 0.02 0.02) = 0.000% HA2 GLY 16 - QE LYS+ 33 13.06 +/- 2.22 0.123% * 0.0523% (0.50 1.00 0.02 0.02) = 0.000% HA ALA 120 - QE LYS+ 65 13.91 +/- 1.13 0.054% * 0.0998% (0.95 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - QE LYS+ 33 21.69 +/- 1.73 0.004% * 0.3071% (0.29 10.00 0.02 0.02) = 0.000% HB THR 94 - QE LYS+ 65 17.49 +/- 0.99 0.014% * 0.0683% (0.65 1.00 0.02 0.02) = 0.000% QB SER 48 - QE LYS+ 65 18.06 +/- 1.10 0.011% * 0.0806% (0.76 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QE LYS+ 65 18.11 +/- 1.44 0.014% * 0.0514% (0.49 1.00 0.02 0.02) = 0.000% T HA GLN 32 - QE LYS+ 65 21.42 +/- 1.44 0.003% * 0.2088% (0.20 10.00 0.02 0.02) = 0.000% QB SER 117 - QE LYS+ 65 16.20 +/- 0.93 0.022% * 0.0263% (0.25 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QE LYS+ 65 17.89 +/- 1.28 0.014% * 0.0360% (0.34 1.00 0.02 0.02) = 0.000% QB SER 85 - QE LYS+ 33 19.54 +/- 1.24 0.006% * 0.0523% (0.50 1.00 0.02 0.02) = 0.000% QB SER 85 - QE LYS+ 65 22.80 +/- 1.11 0.003% * 0.1018% (0.97 1.00 0.02 0.02) = 0.000% HB THR 94 - QE LYS+ 33 20.25 +/- 1.02 0.005% * 0.0351% (0.33 1.00 0.02 0.02) = 0.000% HA ALA 120 - QE LYS+ 33 22.39 +/- 1.94 0.003% * 0.0513% (0.49 1.00 0.02 0.02) = 0.000% QB SER 48 - QE LYS+ 33 23.02 +/- 1.09 0.002% * 0.0414% (0.39 1.00 0.02 0.02) = 0.000% QB SER 117 - QE LYS+ 33 22.72 +/- 1.35 0.003% * 0.0135% (0.13 1.00 0.02 0.02) = 0.000% HA ALA 88 - QE LYS+ 65 24.32 +/- 1.14 0.002% * 0.0185% (0.18 1.00 0.02 0.02) = 0.000% HA ALA 88 - QE LYS+ 33 22.80 +/- 1.11 0.002% * 0.0095% (0.09 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QE LYS+ 33 26.71 +/- 1.27 0.001% * 0.0185% (0.18 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QE LYS+ 33 28.80 +/- 1.34 0.001% * 0.0264% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.05 A, kept. Peak 722 (1.80, 2.93, 42.22 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 5.3, residual support = 161.7: * T QB LYS+ 65 - QE LYS+ 65 2.98 +/- 0.62 80.352% * 98.8024% (1.00 10.00 5.30 161.77) = 99.985% kept HB3 GLN 17 - QE LYS+ 65 5.50 +/- 2.02 17.294% * 0.0599% (0.61 1.00 0.02 0.02) = 0.013% HB2 LEU 71 - QE LYS+ 33 6.70 +/- 1.54 1.586% * 0.0507% (0.51 1.00 0.02 0.02) = 0.001% QB LYS+ 66 - QE LYS+ 65 7.05 +/- 0.64 0.504% * 0.0559% (0.57 1.00 0.02 27.57) = 0.000% HB VAL 41 - QE LYS+ 33 8.95 +/- 1.30 0.193% * 0.0191% (0.19 1.00 0.02 0.02) = 0.000% T QB LYS+ 65 - QE LYS+ 33 16.09 +/- 1.82 0.005% * 0.5079% (0.51 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - QE LYS+ 65 13.37 +/- 1.42 0.016% * 0.0986% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QE LYS+ 33 13.40 +/- 2.22 0.019% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QE LYS+ 33 14.46 +/- 0.67 0.009% * 0.0498% (0.50 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 65 16.86 +/- 1.13 0.004% * 0.0825% (0.84 1.00 0.02 0.02) = 0.000% HB VAL 41 - QE LYS+ 65 15.30 +/- 1.53 0.007% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QE LYS+ 33 15.86 +/- 1.93 0.005% * 0.0288% (0.29 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QE LYS+ 65 20.14 +/- 1.14 0.001% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QE LYS+ 33 15.55 +/- 0.83 0.005% * 0.0127% (0.13 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QE LYS+ 65 19.73 +/- 1.41 0.001% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 33 24.72 +/- 1.37 0.000% * 0.0424% (0.43 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 = 161.8: * O T HG2 LYS+ 65 - QE LYS+ 65 2.50 +/- 0.31 98.999% * 98.8048% (1.00 10.00 4.44 161.77) = 99.999% kept QD LYS+ 66 - QE LYS+ 65 6.62 +/- 1.21 0.724% * 0.0717% (0.73 1.00 0.02 27.57) = 0.001% QG2 THR 26 - QE LYS+ 33 8.35 +/- 1.15 0.184% * 0.0503% (0.51 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QE LYS+ 65 10.87 +/- 1.04 0.022% * 0.0825% (0.84 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - QE LYS+ 33 16.86 +/- 1.99 0.002% * 0.5079% (0.51 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QE LYS+ 65 10.66 +/- 1.74 0.031% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QE LYS+ 65 14.08 +/- 1.33 0.004% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QE LYS+ 65 15.91 +/- 1.49 0.002% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - QE LYS+ 33 11.75 +/- 1.63 0.017% * 0.0113% (0.11 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QE LYS+ 33 14.46 +/- 1.18 0.004% * 0.0424% (0.43 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - QE LYS+ 65 14.62 +/- 1.55 0.003% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - QE LYS+ 33 17.51 +/- 1.97 0.001% * 0.0369% (0.37 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QE LYS+ 65 16.55 +/- 1.09 0.001% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 104 - QE LYS+ 33 15.67 +/- 1.13 0.002% * 0.0127% (0.13 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QE LYS+ 33 20.87 +/- 2.85 0.000% * 0.0503% (0.51 1.00 0.02 0.02) = 0.000% HG LEU 104 - QE LYS+ 65 18.25 +/- 1.21 0.001% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QE LYS+ 33 16.89 +/- 1.50 0.002% * 0.0078% (0.08 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QE LYS+ 65 18.74 +/- 0.88 0.001% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QE LYS+ 33 20.73 +/- 1.61 0.000% * 0.0127% (0.13 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QE LYS+ 33 26.33 +/- 1.39 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 = 161.8: * O T QD LYS+ 65 - QE LYS+ 65 2.10 +/- 0.03 99.948% * 96.2302% (1.00 10.00 4.00 161.77) = 100.000% kept T QD LYS+ 38 - QE LYS+ 33 10.17 +/- 0.73 0.009% * 0.4567% (0.47 10.00 0.02 0.02) = 0.000% QB ALA 57 - QE LYS+ 65 8.59 +/- 0.98 0.030% * 0.0268% (0.28 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 33 15.90 +/- 1.97 0.001% * 0.4947% (0.51 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QE LYS+ 65 11.12 +/- 1.26 0.006% * 0.0545% (0.57 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - QE LYS+ 33 15.11 +/- 0.87 0.001% * 0.2801% (0.29 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - QE LYS+ 65 20.60 +/- 1.25 0.000% * 0.8883% (0.92 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 65 14.09 +/- 1.69 0.002% * 0.0328% (0.34 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 65 15.78 +/- 0.89 0.001% * 0.0960% (1.00 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - QE LYS+ 65 21.75 +/- 1.18 0.000% * 0.5448% (0.57 10.00 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 33 16.01 +/- 1.31 0.001% * 0.0490% (0.51 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QE LYS+ 65 21.70 +/- 0.92 0.000% * 0.2400% (0.25 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 65 16.49 +/- 1.16 0.000% * 0.0361% (0.38 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QE LYS+ 65 20.85 +/- 0.93 0.000% * 0.1485% (0.15 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QE LYS+ 33 16.11 +/- 1.24 0.001% * 0.0280% (0.29 1.00 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 65 20.14 +/- 1.30 0.000% * 0.0954% (0.99 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 33 20.84 +/- 1.63 0.000% * 0.0494% (0.51 1.00 0.02 0.02) = 0.000% QB ALA 57 - QE LYS+ 33 19.10 +/- 1.24 0.000% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QE LYS+ 33 29.51 +/- 1.36 0.000% * 0.1234% (0.13 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 33 22.00 +/- 2.21 0.000% * 0.0169% (0.18 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QE LYS+ 33 29.38 +/- 1.54 0.000% * 0.0763% (0.08 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 33 24.90 +/- 1.39 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 = 112.9: * O T QB LYS+ 66 - HA LYS+ 66 2.42 +/- 0.06 95.976% * 98.9428% (1.00 10.00 4.99 112.91) = 99.998% kept QB LYS+ 65 - HA LYS+ 66 4.13 +/- 0.06 3.916% * 0.0560% (0.57 1.00 0.02 27.57) = 0.002% HG LEU 123 - HA LYS+ 66 7.87 +/- 0.85 0.103% * 0.0560% (0.57 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HA LYS+ 66 13.90 +/- 0.15 0.003% * 0.0521% (0.53 1.00 0.02 0.02) = 0.000% HB VAL 41 - HA LYS+ 66 15.59 +/- 0.42 0.001% * 0.0936% (0.95 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HA LYS+ 66 22.99 +/- 0.85 0.000% * 0.5602% (0.57 10.00 0.02 0.02) = 0.000% QB LYS+ 102 - HA LYS+ 66 19.07 +/- 0.98 0.000% * 0.0680% (0.69 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA LYS+ 66 19.82 +/- 0.55 0.000% * 0.0887% (0.90 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA LYS+ 66 19.67 +/- 0.73 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 = 4.31, residual support = 112.9: * O T QG LYS+ 66 - HA LYS+ 66 2.54 +/- 0.27 97.727% * 98.9829% (1.00 10.00 4.31 112.91) = 99.994% kept T HG LEU 67 - HA LYS+ 66 5.79 +/- 1.06 1.473% * 0.3715% (0.38 10.00 0.02 10.31) = 0.006% HB3 LEU 67 - HA LYS+ 66 6.19 +/- 0.43 0.654% * 0.0936% (0.95 1.00 0.02 10.31) = 0.001% QB ALA 61 - HA LYS+ 66 7.99 +/- 0.28 0.124% * 0.0827% (0.84 1.00 0.02 0.02) = 0.000% HG LEU 40 - HA LYS+ 66 12.01 +/- 0.62 0.010% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HA LYS+ 66 13.66 +/- 0.87 0.005% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HG LEU 73 - HA LYS+ 66 15.46 +/- 0.52 0.002% * 0.0936% (0.95 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HA LYS+ 66 15.19 +/- 0.92 0.003% * 0.0521% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 110 - HA LYS+ 66 16.65 +/- 0.52 0.001% * 0.0600% (0.61 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA LYS+ 66 22.49 +/- 1.25 0.000% * 0.0859% (0.87 1.00 0.02 0.02) = 0.000% HG LEU 80 - HA LYS+ 66 24.35 +/- 1.05 0.000% * 0.0640% (0.65 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA LYS+ 66 24.84 +/- 1.00 0.000% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 732 (1.51, 4.07, 57.65 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 112.9: * T QD LYS+ 66 - HA LYS+ 66 2.40 +/- 0.42 99.616% * 98.7926% (1.00 10.00 4.44 112.91) = 100.000% kept HG2 LYS+ 65 - HA LYS+ 66 6.53 +/- 0.17 0.361% * 0.0717% (0.73 1.00 0.02 27.57) = 0.000% T HD2 LYS+ 121 - HA LYS+ 66 12.83 +/- 1.64 0.007% * 0.7911% (0.80 10.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - HA LYS+ 66 13.04 +/- 0.87 0.008% * 0.0679% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 66 16.14 +/- 0.90 0.002% * 0.0679% (0.69 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HA LYS+ 66 15.66 +/- 1.05 0.002% * 0.0520% (0.53 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 66 15.81 +/- 0.91 0.002% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 66 18.30 +/- 0.30 0.001% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 66 19.48 +/- 0.49 0.001% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.01 A, kept. Peak 733 (2.87, 4.07, 57.65 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.87, residual support = 112.9: * T QE LYS+ 66 - HA LYS+ 66 3.96 +/- 0.40 99.597% * 99.6609% (1.00 10.00 3.87 112.91) = 100.000% kept HB2 ASN 69 - HA LYS+ 66 10.42 +/- 0.95 0.397% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HA LYS+ 66 23.24 +/- 0.49 0.003% * 0.2219% (0.22 10.00 0.02 0.02) = 0.000% HB3 ASN 35 - HA LYS+ 66 22.84 +/- 0.38 0.003% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.01 A, kept. Peak 734 (4.07, 1.82, 33.88 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.99, residual support = 112.9: * O T HA LYS+ 66 - QB LYS+ 66 2.42 +/- 0.06 99.948% * 99.9488% (1.00 10.00 4.99 112.91) = 100.000% kept HA1 GLY 16 - QB LYS+ 66 8.80 +/- 0.74 0.052% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QB LYS+ 66 20.40 +/- 0.59 0.000% * 0.0223% (0.22 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QB LYS+ 66 23.19 +/- 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 = 0.986, support = 4.31, residual support = 110.6: * O T QG LYS+ 66 - QB LYS+ 66 2.05 +/- 0.01 93.723% * 71.9610% (1.00 10.00 4.31 112.91) = 97.766% kept T HG LEU 67 - QB LYS+ 66 4.64 +/- 1.53 5.704% * 27.0078% (0.38 10.00 4.34 10.31) = 2.233% kept HB3 LEU 67 - QB LYS+ 66 5.15 +/- 0.45 0.481% * 0.0681% (0.95 1.00 0.02 10.31) = 0.000% QB ALA 61 - QB LYS+ 66 6.89 +/- 0.37 0.069% * 0.0601% (0.84 1.00 0.02 0.02) = 0.000% HG LEU 40 - QB LYS+ 66 9.38 +/- 0.65 0.011% * 0.0350% (0.49 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QB LYS+ 66 10.15 +/- 0.80 0.007% * 0.0350% (0.49 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 102 - QB LYS+ 66 18.51 +/- 1.13 0.000% * 0.6242% (0.87 10.00 0.02 0.02) = 0.000% HG LEU 73 - QB LYS+ 66 13.09 +/- 0.64 0.001% * 0.0681% (0.95 1.00 0.02 0.02) = 0.000% QB ALA 110 - QB LYS+ 66 13.38 +/- 0.55 0.001% * 0.0436% (0.61 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QB LYS+ 66 13.82 +/- 0.77 0.001% * 0.0379% (0.53 1.00 0.02 0.02) = 0.000% HG LEU 80 - QB LYS+ 66 20.72 +/- 1.09 0.000% * 0.0466% (0.65 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QB LYS+ 66 21.09 +/- 1.06 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 = 4.44, residual support = 112.9: * O T QD LYS+ 66 - QB LYS+ 66 2.30 +/- 0.17 99.687% * 98.1588% (1.00 10.00 4.44 112.91) = 99.998% kept T HG2 LYS+ 65 - QB LYS+ 66 6.45 +/- 0.28 0.231% * 0.7128% (0.73 10.00 0.02 27.57) = 0.002% T HD2 LYS+ 121 - QB LYS+ 66 9.26 +/- 1.45 0.048% * 0.7860% (0.80 10.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QB LYS+ 66 9.49 +/- 0.78 0.022% * 0.0674% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 104 - QB LYS+ 66 12.61 +/- 0.87 0.004% * 0.0674% (0.69 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QB LYS+ 66 13.12 +/- 1.04 0.003% * 0.0516% (0.53 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QB LYS+ 66 13.43 +/- 0.88 0.003% * 0.0368% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QB LYS+ 66 15.23 +/- 0.48 0.001% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QB LYS+ 66 16.05 +/- 0.33 0.001% * 0.0635% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.00 A, kept. Peak 739 (2.87, 1.82, 33.88 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.83, residual support = 112.9: * T QE LYS+ 66 - QB LYS+ 66 3.16 +/- 0.62 99.774% * 99.6609% (1.00 10.00 3.83 112.91) = 100.000% kept HB2 ASN 69 - QB LYS+ 66 9.87 +/- 0.91 0.221% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - QB LYS+ 66 19.92 +/- 0.59 0.003% * 0.2219% (0.22 10.00 0.02 0.02) = 0.000% HB3 ASN 35 - QB LYS+ 66 19.71 +/- 0.60 0.003% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 746 (4.07, 1.44, 25.66 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 112.9: * O T HA LYS+ 66 - QG LYS+ 66 2.54 +/- 0.27 97.341% * 99.8680% (1.00 10.00 4.31 112.91) = 99.999% kept T HA LYS+ 66 - HG LEU 67 5.79 +/- 1.06 1.479% * 0.0769% (0.08 10.00 0.02 10.31) = 0.001% HA1 GLY 16 - HG LEU 67 7.87 +/- 2.56 1.130% * 0.0010% (0.01 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - QG LYS+ 66 9.35 +/- 0.69 0.050% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QG LYS+ 66 21.91 +/- 0.70 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QG LYS+ 66 23.88 +/- 0.73 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HG LEU 67 18.54 +/- 1.27 0.001% * 0.0017% (0.02 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HG LEU 67 24.85 +/- 0.89 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 = 0.991, support = 4.27, residual support = 111.9: * O T QB LYS+ 66 - QG LYS+ 66 2.05 +/- 0.01 88.842% * 85.0414% (1.00 10.00 4.31 112.91) = 99.138% kept QB LYS+ 65 - QG LYS+ 66 3.78 +/- 0.94 4.993% * 13.0834% (0.57 1.00 5.43 27.57) = 0.857% T QB LYS+ 66 - HG LEU 67 4.64 +/- 1.53 5.528% * 0.0655% (0.08 10.00 0.02 10.31) = 0.005% HG LEU 123 - QG LYS+ 66 5.31 +/- 0.77 0.531% * 0.0481% (0.57 1.00 0.02 0.02) = 0.000% T HB VAL 41 - QG LYS+ 66 14.34 +/- 0.60 0.001% * 0.8045% (0.95 10.00 0.02 0.02) = 0.000% T HB VAL 41 - HG LEU 67 11.05 +/- 1.21 0.005% * 0.0619% (0.07 10.00 0.02 0.02) = 0.000% QB LYS+ 65 - HG LEU 67 7.38 +/- 1.05 0.061% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% T QB LYS+ 102 - QG LYS+ 66 16.78 +/- 0.98 0.000% * 0.5842% (0.69 10.00 0.02 0.02) = 0.000% HG LEU 123 - HG LEU 67 9.45 +/- 2.11 0.021% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - QG LYS+ 66 13.40 +/- 0.56 0.001% * 0.0447% (0.53 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG LEU 67 9.58 +/- 1.30 0.015% * 0.0034% (0.04 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QG LYS+ 66 15.85 +/- 0.80 0.000% * 0.0763% (0.90 1.00 0.02 0.02) = 0.000% T QB LYS+ 102 - HG LEU 67 15.07 +/- 1.76 0.001% * 0.0450% (0.05 10.00 0.02 0.02) = 0.000% HG12 ILE 103 - QG LYS+ 66 16.99 +/- 0.90 0.000% * 0.0710% (0.84 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QG LYS+ 66 18.61 +/- 1.19 0.000% * 0.0481% (0.57 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG LEU 67 15.57 +/- 1.40 0.001% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG LEU 67 19.61 +/- 1.06 0.000% * 0.0059% (0.07 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG LEU 67 23.43 +/- 1.36 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 = 4.13, residual support = 112.9: * O T QD LYS+ 66 - QG LYS+ 66 2.10 +/- 0.03 99.481% * 98.6006% (1.00 10.00 4.13 112.91) = 100.000% kept T QD LYS+ 66 - HG LEU 67 6.57 +/- 1.32 0.230% * 0.0759% (0.08 10.00 0.02 10.31) = 0.000% HG2 LYS+ 65 - QG LYS+ 66 6.24 +/- 0.88 0.193% * 0.0716% (0.73 1.00 0.02 27.57) = 0.000% T HD2 LYS+ 121 - QG LYS+ 66 9.85 +/- 1.18 0.013% * 0.7895% (0.80 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HG LEU 67 11.29 +/- 3.29 0.017% * 0.0608% (0.06 10.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QG LYS+ 66 10.17 +/- 1.00 0.010% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG LEU 67 8.78 +/- 1.41 0.033% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QG LYS+ 66 13.52 +/- 1.33 0.002% * 0.0519% (0.53 1.00 0.02 0.02) = 0.000% HG LEU 104 - QG LYS+ 66 13.97 +/- 0.99 0.001% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - HG LEU 67 11.29 +/- 2.54 0.009% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QG LYS+ 66 14.04 +/- 1.11 0.001% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - HG LEU 67 14.26 +/- 1.81 0.001% * 0.0285% (0.03 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QG LYS+ 66 15.16 +/- 0.57 0.001% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QG LYS+ 66 16.85 +/- 0.51 0.000% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HG LEU 104 - HG LEU 67 12.04 +/- 2.13 0.004% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HG LEU 67 14.79 +/- 1.38 0.001% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HG LEU 67 15.69 +/- 1.46 0.001% * 0.0049% (0.05 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HG LEU 67 19.23 +/- 1.67 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 = 3.52, residual support = 112.9: * O T QE LYS+ 66 - QG LYS+ 66 2.16 +/- 0.08 99.770% * 99.5585% (1.00 10.00 3.52 112.91) = 100.000% kept T QE LYS+ 66 - HG LEU 67 7.54 +/- 1.45 0.120% * 0.0766% (0.08 10.00 0.02 10.31) = 0.000% HB2 ASN 69 - HG LEU 67 7.48 +/- 1.14 0.102% * 0.0024% (0.02 1.00 0.02 3.05) = 0.000% HB2 ASN 69 - QG LYS+ 66 11.15 +/- 1.28 0.008% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - QG LYS+ 66 20.41 +/- 0.88 0.000% * 0.2217% (0.22 10.00 0.02 0.02) = 0.000% HB3 ASN 35 - QG LYS+ 66 21.20 +/- 0.67 0.000% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% HB3 ASN 35 - HG LEU 67 17.99 +/- 1.10 0.000% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HG LEU 67 21.49 +/- 1.33 0.000% * 0.0171% (0.02 10.00 0.02 0.02) = 0.000% Distance limit 4.16 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 = 4.44, residual support = 112.9: * T HA LYS+ 66 - QD LYS+ 66 2.40 +/- 0.42 99.933% * 99.8184% (1.00 10.00 4.44 112.91) = 100.000% kept T HA LYS+ 66 - HD2 LYS+ 121 12.83 +/- 1.64 0.008% * 0.1241% (0.12 10.00 0.02 0.02) = 0.000% HA1 GLY 16 - QD LYS+ 66 9.42 +/- 1.00 0.058% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QD LYS+ 66 22.52 +/- 0.60 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QD LYS+ 66 24.83 +/- 1.14 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HD2 LYS+ 121 18.60 +/- 2.54 0.001% * 0.0017% (0.02 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HD2 LYS+ 121 23.56 +/- 2.07 0.000% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HD2 LYS+ 121 24.99 +/- 1.15 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 = 0.974, support = 4.49, residual support = 107.8: * O T QB LYS+ 66 - QD LYS+ 66 2.30 +/- 0.17 89.300% * 63.5425% (1.00 10.00 4.44 112.91) = 94.067% kept T QB LYS+ 65 - QD LYS+ 66 3.95 +/- 0.85 9.947% * 35.9749% (0.57 10.00 5.34 27.57) = 5.932% kept HG LEU 123 - QD LYS+ 66 5.72 +/- 0.96 0.599% * 0.0360% (0.57 1.00 0.02 0.02) = 0.000% T QB LYS+ 66 - HD2 LYS+ 121 9.26 +/- 1.45 0.044% * 0.0790% (0.12 10.00 0.02 0.02) = 0.000% HG LEU 123 - HD2 LYS+ 121 7.83 +/- 0.74 0.088% * 0.0045% (0.07 1.00 0.02 2.40) = 0.000% T QB LYS+ 65 - HD2 LYS+ 121 13.29 +/- 1.31 0.004% * 0.0447% (0.07 10.00 0.02 0.02) = 0.000% HB VAL 41 - QD LYS+ 66 15.19 +/- 0.66 0.001% * 0.0601% (0.95 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 66 14.09 +/- 0.51 0.002% * 0.0334% (0.53 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QD LYS+ 66 16.74 +/- 1.30 0.001% * 0.0570% (0.90 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 LYS+ 121 12.74 +/- 1.36 0.005% * 0.0066% (0.10 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HD2 LYS+ 121 12.60 +/- 0.93 0.004% * 0.0054% (0.09 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD LYS+ 66 18.03 +/- 0.89 0.000% * 0.0531% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QD LYS+ 66 17.62 +/- 1.11 0.000% * 0.0436% (0.69 1.00 0.02 0.02) = 0.000% HB VAL 41 - HD2 LYS+ 121 14.70 +/- 2.23 0.003% * 0.0075% (0.12 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QD LYS+ 66 19.36 +/- 1.31 0.000% * 0.0360% (0.57 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HD2 LYS+ 121 15.71 +/- 0.74 0.001% * 0.0071% (0.11 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HD2 LYS+ 121 16.35 +/- 2.21 0.001% * 0.0042% (0.07 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HD2 LYS+ 121 19.70 +/- 0.94 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 = 4.13, residual support = 112.9: * O T QG LYS+ 66 - QD LYS+ 66 2.10 +/- 0.03 99.488% * 98.6304% (1.00 10.00 4.13 112.91) = 99.999% kept T HG LEU 67 - QD LYS+ 66 6.57 +/- 1.32 0.230% * 0.3702% (0.38 10.00 0.02 10.31) = 0.001% QB ALA 61 - QD LYS+ 66 6.99 +/- 0.93 0.118% * 0.0824% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QD LYS+ 66 7.23 +/- 0.49 0.068% * 0.0933% (0.95 1.00 0.02 10.31) = 0.000% T QG LYS+ 66 - HD2 LYS+ 121 9.85 +/- 1.18 0.013% * 0.1226% (0.12 10.00 0.02 0.02) = 0.000% T HG LEU 40 - HD2 LYS+ 121 9.93 +/- 2.16 0.025% * 0.0597% (0.06 10.00 0.02 0.02) = 0.000% T HB3 LEU 115 - HD2 LYS+ 121 9.31 +/- 0.75 0.015% * 0.0597% (0.06 10.00 0.02 0.02) = 0.000% T HG LEU 67 - HD2 LYS+ 121 11.29 +/- 3.29 0.017% * 0.0460% (0.05 10.00 0.02 0.02) = 0.000% HB3 LEU 115 - QD LYS+ 66 10.89 +/- 1.34 0.007% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% HG LEU 40 - QD LYS+ 66 11.75 +/- 0.80 0.004% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HD2 LYS+ 121 11.62 +/- 2.53 0.007% * 0.0116% (0.12 1.00 0.02 0.02) = 0.000% QB ALA 110 - QD LYS+ 66 13.87 +/- 0.96 0.001% * 0.0598% (0.61 1.00 0.02 0.02) = 0.000% HG LEU 73 - QD LYS+ 66 15.12 +/- 0.94 0.001% * 0.0933% (0.95 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD LYS+ 66 15.20 +/- 1.02 0.001% * 0.0519% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 61 - HD2 LYS+ 121 13.42 +/- 1.14 0.002% * 0.0102% (0.10 1.00 0.02 0.02) = 0.000% QB ALA 110 - HD2 LYS+ 121 13.36 +/- 0.64 0.002% * 0.0074% (0.08 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD LYS+ 66 20.85 +/- 1.26 0.000% * 0.0856% (0.87 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HD2 LYS+ 121 15.70 +/- 1.73 0.001% * 0.0106% (0.11 1.00 0.02 0.02) = 0.000% HG LEU 73 - HD2 LYS+ 121 17.14 +/- 1.90 0.000% * 0.0116% (0.12 1.00 0.02 0.02) = 0.000% HG LEU 80 - QD LYS+ 66 22.53 +/- 1.50 0.000% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QD LYS+ 66 22.86 +/- 1.58 0.000% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HD2 LYS+ 121 21.24 +/- 2.53 0.000% * 0.0065% (0.07 1.00 0.02 0.02) = 0.000% HG LEU 80 - HD2 LYS+ 121 23.59 +/- 1.69 0.000% * 0.0079% (0.08 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HD2 LYS+ 121 23.75 +/- 1.79 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 = 3.46, residual support = 112.9: * O T QE LYS+ 66 - QD LYS+ 66 2.09 +/- 0.03 99.983% * 99.4957% (1.00 10.00 3.46 112.91) = 100.000% kept T QE LYS+ 66 - HD2 LYS+ 121 10.36 +/- 1.52 0.011% * 0.1237% (0.12 10.00 0.02 0.02) = 0.000% HB2 ASN 69 - QD LYS+ 66 11.29 +/- 1.20 0.005% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - QD LYS+ 66 21.20 +/- 1.26 0.000% * 0.2215% (0.22 10.00 0.02 0.02) = 0.000% HB3 ASN 35 - QD LYS+ 66 21.94 +/- 0.66 0.000% * 0.0863% (0.87 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HD2 LYS+ 121 16.56 +/- 2.10 0.001% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HD2 LYS+ 121 24.27 +/- 1.34 0.000% * 0.0275% (0.03 10.00 0.02 0.02) = 0.000% HB3 ASN 35 - HD2 LYS+ 121 21.98 +/- 2.08 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 = 3.87, residual support = 112.9: * T HA LYS+ 66 - QE LYS+ 66 3.96 +/- 0.40 97.483% * 99.7309% (1.00 10.00 3.87 112.91) = 100.000% kept HA LYS+ 81 - HB2 ASP- 76 7.59 +/- 0.41 2.243% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - QE LYS+ 66 10.93 +/- 1.15 0.259% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% T HA LYS+ 66 - HB2 ASP- 76 23.24 +/- 0.49 0.003% * 0.2073% (0.21 10.00 0.02 0.02) = 0.000% HA GLU- 36 - QE LYS+ 66 23.49 +/- 0.82 0.002% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QE LYS+ 66 25.31 +/- 0.93 0.002% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HB2 ASP- 76 20.93 +/- 0.55 0.005% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HB2 ASP- 76 25.09 +/- 0.64 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 = 0.987, support = 3.86, residual support = 110.4: * T QB LYS+ 66 - QE LYS+ 66 3.16 +/- 0.62 72.367% * 87.5982% (1.00 10.00 3.83 112.91) = 97.070% kept QB LYS+ 65 - QE LYS+ 66 5.03 +/- 0.98 16.334% * 11.6778% (0.57 1.00 4.71 27.57) = 2.921% kept HG LEU 123 - QE LYS+ 66 4.86 +/- 1.10 11.247% * 0.0496% (0.57 1.00 0.02 0.02) = 0.009% HB VAL 41 - QE LYS+ 66 16.00 +/- 0.55 0.006% * 0.0829% (0.95 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 66 16.46 +/- 1.39 0.006% * 0.0786% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - QE LYS+ 66 15.16 +/- 0.50 0.008% * 0.0461% (0.53 1.00 0.02 0.02) = 0.000% T QB LYS+ 66 - HB2 ASP- 76 19.92 +/- 0.59 0.002% * 0.1821% (0.21 10.00 0.02 0.02) = 0.000% QB LYS+ 102 - QE LYS+ 66 17.85 +/- 0.93 0.003% * 0.0602% (0.69 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QE LYS+ 66 18.32 +/- 0.80 0.002% * 0.0732% (0.84 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HB2 ASP- 76 15.27 +/- 0.77 0.007% * 0.0163% (0.19 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 66 19.00 +/- 1.65 0.002% * 0.0496% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 41 - HB2 ASP- 76 17.09 +/- 0.70 0.004% * 0.0172% (0.20 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 ASP- 76 17.06 +/- 0.87 0.004% * 0.0103% (0.12 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HB2 ASP- 76 18.91 +/- 0.76 0.002% * 0.0152% (0.17 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HB2 ASP- 76 17.71 +/- 0.68 0.003% * 0.0096% (0.11 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HB2 ASP- 76 18.06 +/- 0.43 0.003% * 0.0103% (0.12 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HB2 ASP- 76 22.05 +/- 0.63 0.001% * 0.0125% (0.14 1.00 0.02 0.02) = 0.000% HG LEU 123 - HB2 ASP- 76 26.55 +/- 0.79 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 = 3.52, residual support = 112.9: * O T QG LYS+ 66 - QE LYS+ 66 2.16 +/- 0.08 99.373% * 98.5716% (1.00 10.00 3.52 112.91) = 99.999% kept T HG LEU 67 - QE LYS+ 66 7.54 +/- 1.45 0.119% * 0.3700% (0.38 10.00 0.02 10.31) = 0.000% QB ALA 61 - QE LYS+ 66 7.50 +/- 0.99 0.090% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QE LYS+ 66 8.28 +/- 0.83 0.044% * 0.0932% (0.95 1.00 0.02 10.31) = 0.000% HG LEU 80 - HB2 ASP- 76 7.18 +/- 0.97 0.154% * 0.0133% (0.13 1.00 0.02 1.67) = 0.000% HB2 LEU 80 - HB2 ASP- 76 6.59 +/- 0.95 0.193% * 0.0036% (0.04 1.00 0.02 1.67) = 0.000% HB3 LEU 115 - QE LYS+ 66 10.36 +/- 1.54 0.012% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% HG LEU 40 - QE LYS+ 66 12.36 +/- 0.86 0.003% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% QB ALA 110 - QE LYS+ 66 13.52 +/- 1.09 0.002% * 0.0598% (0.61 1.00 0.02 0.02) = 0.000% HG LEU 73 - QE LYS+ 66 16.11 +/- 0.63 0.001% * 0.0932% (0.95 1.00 0.02 0.02) = 0.000% HG LEU 73 - HB2 ASP- 76 12.85 +/- 0.50 0.002% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 61 - HB2 ASP- 76 12.99 +/- 0.53 0.002% * 0.0171% (0.17 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QE LYS+ 66 16.44 +/- 0.99 0.001% * 0.0519% (0.53 1.00 0.02 0.02) = 0.000% T QG LYS+ 66 - HB2 ASP- 76 20.41 +/- 0.88 0.000% * 0.2049% (0.21 10.00 0.02 0.02) = 0.000% HG12 ILE 19 - HB2 ASP- 76 13.90 +/- 0.69 0.001% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% QB ALA 110 - HB2 ASP- 76 14.26 +/- 0.54 0.001% * 0.0124% (0.13 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QE LYS+ 66 21.16 +/- 1.24 0.000% * 0.0855% (0.87 1.00 0.02 0.02) = 0.000% T HG LEU 67 - HB2 ASP- 76 21.49 +/- 1.33 0.000% * 0.0769% (0.08 10.00 0.02 0.02) = 0.000% HG LEU 80 - QE LYS+ 66 23.26 +/- 1.38 0.000% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HB2 ASP- 76 21.13 +/- 1.04 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HB2 ASP- 76 19.31 +/- 1.02 0.000% * 0.0100% (0.10 1.00 0.02 0.02) = 0.000% HG LEU 40 - HB2 ASP- 76 20.74 +/- 1.34 0.000% * 0.0100% (0.10 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QE LYS+ 66 23.53 +/- 1.41 0.000% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HB2 ASP- 76 25.12 +/- 0.96 0.000% * 0.0178% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 762 (1.51, 2.87, 42.12 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 3.46, residual support = 112.9: * O T QD LYS+ 66 - QE LYS+ 66 2.09 +/- 0.03 99.755% * 98.3437% (1.00 10.00 3.46 112.91) = 100.000% kept T HD2 LYS+ 121 - QE LYS+ 66 10.36 +/- 1.52 0.011% * 0.7875% (0.80 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QE LYS+ 66 7.65 +/- 1.14 0.083% * 0.0714% (0.73 1.00 0.02 27.57) = 0.000% HB2 LYS+ 74 - HB2 ASP- 76 7.57 +/- 1.13 0.072% * 0.0077% (0.08 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QE LYS+ 66 10.63 +/- 0.99 0.007% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HB2 ASP- 76 7.98 +/- 0.88 0.041% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HB2 ASP- 76 8.36 +/- 0.69 0.028% * 0.0132% (0.13 1.00 0.02 0.02) = 0.000% HG LEU 104 - QE LYS+ 66 15.11 +/- 1.06 0.001% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QE LYS+ 66 14.91 +/- 1.34 0.001% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QE LYS+ 66 15.44 +/- 1.32 0.001% * 0.0557% (0.57 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QE LYS+ 66 15.60 +/- 1.25 0.001% * 0.0369% (0.38 1.00 0.02 0.02) = 0.000% T QD LYS+ 66 - HB2 ASP- 76 21.20 +/- 1.26 0.000% * 0.2045% (0.21 10.00 0.02 0.02) = 0.000% QG2 THR 26 - QE LYS+ 66 18.32 +/- 0.51 0.000% * 0.0636% (0.65 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HB2 ASP- 76 24.27 +/- 1.34 0.000% * 0.1637% (0.17 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB2 ASP- 76 18.27 +/- 0.86 0.000% * 0.0148% (0.15 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB2 ASP- 76 21.11 +/- 0.60 0.000% * 0.0116% (0.12 1.00 0.02 0.02) = 0.000% HG LEU 104 - HB2 ASP- 76 22.72 +/- 0.55 0.000% * 0.0140% (0.14 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - HB2 ASP- 76 25.08 +/- 0.94 0.000% * 0.0140% (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 = 36.4: * O T HB2 PRO 68 - HA PRO 68 2.69 +/- 0.13 99.995% * 98.6006% (0.84 10.00 2.00 36.36) = 100.000% kept HG3 GLU- 100 - HA PRO 68 15.22 +/- 0.63 0.003% * 0.1059% (0.90 1.00 0.02 0.02) = 0.000% T HB VAL 24 - HA PRO 68 25.84 +/- 1.64 0.000% * 1.1778% (1.00 10.00 0.02 0.02) = 0.000% QB GLN 32 - HA PRO 68 17.66 +/- 1.17 0.001% * 0.1157% (0.98 1.00 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 = 36.4: * O T HA PRO 68 - HB2 PRO 68 2.69 +/- 0.13 100.000% * 99.1920% (0.84 10.00 2.00 36.36) = 100.000% kept T HA PRO 68 - HB VAL 24 25.84 +/- 1.64 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 = 59.9: * O T HB2 ASN 69 - HA ASN 69 2.58 +/- 0.18 99.916% * 99.7955% (1.00 10.00 3.31 59.87) = 100.000% kept QE LYS+ 33 - HA ASN 69 10.47 +/- 2.39 0.071% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QE LYS+ 66 - HA ASN 69 12.00 +/- 0.93 0.012% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB2 ASP- 76 - HA ASN 69 23.42 +/- 0.51 0.000% * 0.0978% (0.98 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA ASN 69 27.24 +/- 0.30 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.92 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 = 59.9: * O T HB3 ASN 69 - HA ASN 69 2.48 +/- 0.17 99.962% * 99.7714% (1.00 10.00 3.00 59.87) = 100.000% kept HB2 PHE 72 - HA ASN 69 9.64 +/- 0.84 0.036% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% QE LYS+ 74 - HA ASN 69 15.60 +/- 1.17 0.002% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% QB CYS 50 - HA ASN 69 23.07 +/- 0.43 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 = 59.9: * O T HA ASN 69 - HB2 ASN 69 2.58 +/- 0.18 99.997% * 99.8126% (1.00 10.00 3.31 59.87) = 100.000% kept HA VAL 43 - HB2 ASN 69 15.60 +/- 0.48 0.002% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% HA HIS 22 - HB2 ASN 69 23.15 +/- 0.70 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 = 59.9: * O T HB3 ASN 69 - HB2 ASN 69 1.75 +/- 0.00 99.998% * 99.7714% (1.00 10.00 3.97 59.87) = 100.000% kept HB2 PHE 72 - HB2 ASN 69 11.24 +/- 0.80 0.002% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% QE LYS+ 74 - HB2 ASN 69 17.11 +/- 1.17 0.000% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% QB CYS 50 - HB2 ASN 69 24.50 +/- 0.60 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 = 59.9: * O T HA ASN 69 - HB3 ASN 69 2.48 +/- 0.17 99.998% * 99.8126% (1.00 10.00 3.00 59.87) = 100.000% kept HA VAL 43 - HB3 ASN 69 15.98 +/- 0.53 0.002% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% HA HIS 22 - HB3 ASN 69 23.48 +/- 0.56 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 = 59.9: * O T HB2 ASN 69 - HB3 ASN 69 1.75 +/- 0.00 99.996% * 99.7955% (1.00 10.00 3.97 59.87) = 100.000% kept QE LYS+ 33 - HB3 ASN 69 11.60 +/- 2.44 0.003% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QE LYS+ 66 - HB3 ASN 69 12.18 +/- 1.16 0.001% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB2 ASP- 76 - HB3 ASN 69 25.33 +/- 0.54 0.000% * 0.0978% (0.98 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HB3 ASN 69 29.14 +/- 0.31 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 = 81.4: * O T HB VAL 70 - HA VAL 70 2.93 +/- 0.21 99.098% * 97.2460% (1.00 10.00 4.31 81.44) = 99.999% kept T QG GLN 17 - HA VAL 70 10.46 +/- 0.78 0.057% * 0.9639% (0.99 10.00 0.02 0.02) = 0.001% HG2 GLU- 100 - HA VAL 70 9.00 +/- 0.80 0.149% * 0.0300% (0.31 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA SER 48 7.26 +/- 0.61 0.519% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HB2 SER 82 11.32 +/- 1.17 0.041% * 0.0446% (0.46 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA VAL 70 9.60 +/- 0.42 0.088% * 0.0192% (0.20 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HA VAL 70 12.81 +/- 0.37 0.015% * 0.0743% (0.76 1.00 0.02 0.02) = 0.000% T QG GLN 17 - HA SER 48 18.38 +/- 0.83 0.002% * 0.2196% (0.23 10.00 0.02 0.02) = 0.000% HB2 MET 96 - HB2 SER 82 14.16 +/- 0.91 0.009% * 0.0360% (0.37 1.00 0.02 0.02) = 0.000% T QG GLN 17 - HB2 SER 82 22.08 +/- 1.19 0.001% * 0.4671% (0.48 10.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB2 SER 82 12.73 +/- 0.92 0.017% * 0.0118% (0.12 1.00 0.02 0.02) = 0.000% T HB VAL 70 - HB2 SER 82 23.95 +/- 1.15 0.000% * 0.4712% (0.48 10.00 0.02 0.02) = 0.000% T HB VAL 70 - HA SER 48 24.43 +/- 0.72 0.000% * 0.2215% (0.23 10.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HA VAL 70 21.10 +/- 0.72 0.001% * 0.0920% (0.95 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HA SER 48 17.90 +/- 0.36 0.002% * 0.0169% (0.17 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA VAL 70 21.27 +/- 0.73 0.001% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HA SER 48 21.49 +/- 0.62 0.001% * 0.0210% (0.22 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HB2 SER 82 24.21 +/- 1.27 0.000% * 0.0145% (0.15 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HB2 SER 82 25.31 +/- 1.09 0.000% * 0.0093% (0.10 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA SER 48 31.12 +/- 0.81 0.000% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA SER 48 32.88 +/- 0.26 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 = 0.999, support = 4.91, residual support = 80.7: * O T QG1 VAL 70 - HA VAL 70 2.56 +/- 0.29 92.668% * 80.9742% (1.00 10.00 4.91 81.44) = 98.444% kept QD1 LEU 71 - HA VAL 70 5.07 +/- 1.11 7.146% * 16.5926% (0.92 1.00 4.44 32.41) = 1.556% kept T QG1 VAL 18 - HA VAL 70 8.68 +/- 0.21 0.073% * 0.7937% (0.98 10.00 0.02 0.02) = 0.001% HB3 LEU 63 - HA VAL 70 9.04 +/- 0.71 0.064% * 0.0458% (0.57 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HA VAL 70 10.31 +/- 1.22 0.028% * 0.0747% (0.92 1.00 0.02 0.02) = 0.000% T QG1 VAL 18 - HA SER 48 13.06 +/- 0.44 0.006% * 0.1808% (0.22 10.00 0.02 0.02) = 0.000% T QG1 VAL 18 - HB2 SER 82 15.34 +/- 0.75 0.003% * 0.3846% (0.47 10.00 0.02 0.02) = 0.000% HB3 LEU 104 - HA VAL 70 12.50 +/- 0.49 0.008% * 0.0491% (0.61 1.00 0.02 0.02) = 0.000% T QG1 VAL 70 - HB2 SER 82 20.61 +/- 1.17 0.001% * 0.3924% (0.48 10.00 0.02 0.02) = 0.000% T QG1 VAL 70 - HA SER 48 21.44 +/- 1.03 0.000% * 0.1845% (0.23 10.00 0.02 0.02) = 0.000% QD1 LEU 71 - HB2 SER 82 16.82 +/- 1.55 0.001% * 0.0362% (0.45 1.00 0.02 0.02) = 0.000% T QD1 LEU 123 - HA SER 48 21.93 +/- 0.47 0.000% * 0.1703% (0.21 10.00 0.02 0.02) = 0.000% QD1 LEU 71 - HA SER 48 20.30 +/- 1.40 0.000% * 0.0170% (0.21 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HB2 SER 82 22.61 +/- 1.05 0.000% * 0.0222% (0.27 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HA SER 48 19.80 +/- 0.60 0.001% * 0.0104% (0.13 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HB2 SER 82 24.91 +/- 1.14 0.000% * 0.0362% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HB2 SER 82 23.54 +/- 1.03 0.000% * 0.0238% (0.29 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HA SER 48 27.15 +/- 0.48 0.000% * 0.0112% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.03 A, kept. Peak 780 (0.19, 4.01, 61.79 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 4.0, residual support = 81.4: * O T QG2 VAL 70 - HA VAL 70 2.41 +/- 0.18 99.999% * 99.2926% (0.80 10.00 4.00 81.44) = 100.000% kept T QG2 VAL 70 - HB2 SER 82 18.48 +/- 0.86 0.001% * 0.4812% (0.39 10.00 0.02 0.02) = 0.000% T QG2 VAL 70 - HA SER 48 19.98 +/- 0.51 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 = 81.4: * O T HA VAL 70 - HB VAL 70 2.93 +/- 0.21 84.908% * 98.3567% (1.00 10.00 4.31 81.44) = 99.998% kept HA VAL 18 - QG GLN 17 4.92 +/- 0.69 5.641% * 0.0125% (0.13 1.00 0.02 51.31) = 0.001% HA1 GLY 16 - QG GLN 17 4.55 +/- 0.49 8.761% * 0.0036% (0.04 1.00 0.02 18.56) = 0.000% HA VAL 18 - HB VAL 70 7.99 +/- 0.67 0.265% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% T HA VAL 70 - QG GLN 17 10.46 +/- 0.78 0.048% * 0.1827% (0.19 10.00 0.02 0.02) = 0.000% HA1 GLY 16 - HB VAL 70 8.23 +/- 1.25 0.290% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HB2 SER 37 - HB VAL 70 10.31 +/- 0.75 0.048% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HB VAL 70 13.58 +/- 0.50 0.009% * 0.0853% (0.87 1.00 0.02 0.02) = 0.000% HA GLN 116 - HB VAL 70 15.30 +/- 0.58 0.005% * 0.0984% (1.00 1.00 0.02 0.02) = 0.000% T HB2 SER 82 - HB VAL 70 23.95 +/- 1.15 0.000% * 0.5966% (0.61 10.00 0.02 0.02) = 0.000% HA GLU- 29 - HB VAL 70 17.60 +/- 0.59 0.002% * 0.0714% (0.73 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QG GLN 17 14.86 +/- 1.36 0.006% * 0.0158% (0.16 1.00 0.02 0.02) = 0.000% T HA SER 48 - QG GLN 17 18.38 +/- 0.83 0.002% * 0.0456% (0.05 10.00 0.02 0.02) = 0.000% T HA SER 48 - HB VAL 70 24.43 +/- 0.72 0.000% * 0.2453% (0.25 10.00 0.02 0.02) = 0.000% HB2 SER 37 - QG GLN 17 14.30 +/- 1.10 0.007% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% T HB2 SER 82 - QG GLN 17 22.08 +/- 1.19 0.001% * 0.1108% (0.11 10.00 0.02 0.02) = 0.000% HA GLU- 29 - QG GLN 17 16.22 +/- 1.57 0.004% * 0.0133% (0.13 1.00 0.02 0.02) = 0.000% HA GLN 116 - QG GLN 17 17.97 +/- 1.02 0.002% * 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 = 5.32, residual support = 81.4: * O T QG1 VAL 70 - HB VAL 70 2.13 +/- 0.01 99.223% * 99.3444% (1.00 10.00 5.32 81.44) = 100.000% kept QD1 LEU 71 - HB VAL 70 6.67 +/- 0.82 0.157% * 0.0917% (0.92 1.00 0.02 32.41) = 0.000% HB3 LEU 63 - HB VAL 70 6.48 +/- 0.71 0.156% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - QG GLN 17 5.73 +/- 0.47 0.300% * 0.0181% (0.18 1.00 0.02 51.31) = 0.000% QG1 VAL 18 - HB VAL 70 7.70 +/- 0.48 0.048% * 0.0974% (0.98 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HB VAL 70 8.26 +/- 1.17 0.042% * 0.0917% (0.92 1.00 0.02 0.02) = 0.000% T QG1 VAL 70 - QG GLN 17 9.22 +/- 0.94 0.020% * 0.1845% (0.19 10.00 0.02 0.02) = 0.000% QD1 LEU 71 - QG GLN 17 8.27 +/- 0.98 0.039% * 0.0170% (0.17 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HB VAL 70 11.75 +/- 0.61 0.004% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - QG GLN 17 10.46 +/- 0.67 0.008% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QG GLN 17 12.42 +/- 0.91 0.003% * 0.0170% (0.17 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - QG GLN 17 19.38 +/- 0.67 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 = 81.4: * O T QG2 VAL 70 - HB VAL 70 2.12 +/- 0.01 99.981% * 99.8146% (0.80 10.00 4.31 81.44) = 100.000% kept T QG2 VAL 70 - QG GLN 17 9.04 +/- 0.68 0.019% * 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 = 4.91, residual support = 81.4: * O T HA VAL 70 - QG1 VAL 70 2.56 +/- 0.29 98.914% * 98.1637% (1.00 10.00 4.91 81.44) = 99.996% kept T HA VAL 18 - QG1 VAL 70 7.96 +/- 1.02 0.485% * 0.6743% (0.69 10.00 0.02 0.02) = 0.003% HA1 GLY 16 - QG1 VAL 70 7.71 +/- 1.33 0.478% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HB2 SER 37 - QG1 VAL 70 8.27 +/- 0.71 0.095% * 0.0478% (0.49 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QG1 VAL 70 11.50 +/- 0.41 0.014% * 0.0852% (0.87 1.00 0.02 0.02) = 0.000% HA GLN 116 - QG1 VAL 70 12.83 +/- 0.44 0.008% * 0.0982% (1.00 1.00 0.02 0.02) = 0.000% T HB2 SER 82 - QG1 VAL 70 20.61 +/- 1.17 0.001% * 0.5954% (0.61 10.00 0.02 0.02) = 0.000% HA GLU- 29 - QG1 VAL 70 15.21 +/- 0.56 0.003% * 0.0713% (0.73 1.00 0.02 0.02) = 0.000% T HA SER 48 - QG1 VAL 70 21.44 +/- 1.03 0.000% * 0.2448% (0.25 10.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.04 A, kept. Peak 786 (2.20, 0.86, 24.07 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.32, residual support = 81.4: * O T HB VAL 70 - QG1 VAL 70 2.13 +/- 0.01 99.903% * 98.7774% (1.00 10.00 5.32 81.44) = 100.000% kept T QG GLN 17 - QG1 VAL 70 9.22 +/- 0.94 0.020% * 0.9790% (0.99 10.00 0.02 0.02) = 0.000% HG2 GLU- 100 - QG1 VAL 70 7.95 +/- 1.06 0.051% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HB2 MET 96 - QG1 VAL 70 10.44 +/- 0.71 0.008% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - QG1 VAL 70 9.28 +/- 0.82 0.017% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - QG1 VAL 70 19.29 +/- 0.88 0.000% * 0.0934% (0.95 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - QG1 VAL 70 18.12 +/- 0.97 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 = 4.91, residual support = 81.4: * O T QG2 VAL 70 - QG1 VAL 70 2.07 +/- 0.03 100.000% *100.0000% (0.80 10.00 4.91 81.44) = 100.000% kept Distance limit 2.50 A violated in 0 structures by 0.00 A, kept. Peak 789 (4.01, 0.19, 22.28 ppm): 9 chemical-shift based assignments, quality = 0.536, support = 4.0, residual support = 81.4: * O T HA VAL 70 - QG2 VAL 70 2.41 +/- 0.18 99.534% * 98.7631% (0.54 10.00 4.00 81.44) = 100.000% kept HA VAL 18 - QG2 VAL 70 6.88 +/- 0.58 0.252% * 0.0678% (0.37 1.00 0.02 0.02) = 0.000% HB2 SER 37 - QG2 VAL 70 7.89 +/- 0.53 0.095% * 0.0481% (0.26 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - QG2 VAL 70 8.38 +/- 1.07 0.092% * 0.0195% (0.11 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QG2 VAL 70 10.25 +/- 0.33 0.019% * 0.0857% (0.47 1.00 0.02 0.02) = 0.000% HA GLN 116 - QG2 VAL 70 12.99 +/- 0.39 0.004% * 0.0988% (0.54 1.00 0.02 0.02) = 0.000% T HB2 SER 82 - QG2 VAL 70 18.48 +/- 0.86 0.001% * 0.5990% (0.33 10.00 0.02 0.02) = 0.000% HA GLU- 29 - QG2 VAL 70 13.44 +/- 0.43 0.004% * 0.0717% (0.39 1.00 0.02 0.02) = 0.000% T HA SER 48 - QG2 VAL 70 19.98 +/- 0.51 0.000% * 0.2463% (0.13 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, 22.28 ppm): 7 chemical-shift based assignments, quality = 0.536, support = 4.31, residual support = 81.4: * O T HB VAL 70 - QG2 VAL 70 2.12 +/- 0.01 99.879% * 98.7774% (0.54 10.00 4.31 81.44) = 100.000% kept T QG GLN 17 - QG2 VAL 70 9.04 +/- 0.68 0.019% * 0.9790% (0.53 10.00 0.02 0.02) = 0.000% HG2 GLU- 100 - QG2 VAL 70 7.51 +/- 0.69 0.060% * 0.0305% (0.17 1.00 0.02 0.02) = 0.000% HB2 MET 96 - QG2 VAL 70 8.56 +/- 0.37 0.024% * 0.0755% (0.41 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - QG2 VAL 70 8.95 +/- 0.29 0.018% * 0.0195% (0.11 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - QG2 VAL 70 17.38 +/- 0.58 0.000% * 0.0934% (0.51 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - QG2 VAL 70 16.38 +/- 0.76 0.000% * 0.0246% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 791 (0.86, 0.19, 22.28 ppm): 6 chemical-shift based assignments, quality = 0.536, support = 4.91, residual support = 81.4: * O T QG1 VAL 70 - QG2 VAL 70 2.07 +/- 0.03 98.531% * 99.6017% (0.54 10.00 4.91 81.44) = 99.999% kept QD1 LEU 71 - QG2 VAL 70 4.93 +/- 0.64 0.833% * 0.0919% (0.50 1.00 0.02 32.41) = 0.001% HB3 LEU 63 - QG2 VAL 70 5.49 +/- 0.80 0.422% * 0.0564% (0.30 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - QG2 VAL 70 6.28 +/- 0.43 0.135% * 0.0976% (0.53 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QG2 VAL 70 7.52 +/- 0.93 0.058% * 0.0919% (0.50 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - QG2 VAL 70 8.52 +/- 0.30 0.021% * 0.0604% (0.33 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, 22.28 ppm): 1 diagonal assignment: * QG2 VAL 70 - QG2 VAL 70 (0.43) kept Peak 793 (4.65, 4.65, 54.05 ppm): 1 diagonal assignment: * HA LEU 71 - HA LEU 71 (1.00) kept Peak 794 (1.80, 4.65, 54.05 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 138.0: * O T HB2 LEU 71 - HA LEU 71 2.99 +/- 0.02 98.301% * 99.5520% (1.00 10.00 5.31 138.04) = 99.999% kept HB VAL 41 - HA LEU 71 6.56 +/- 1.05 1.423% * 0.0340% (0.34 1.00 0.02 2.75) = 0.000% HB3 GLN 17 - HA LEU 71 8.98 +/- 0.65 0.149% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HA LEU 71 10.71 +/- 0.34 0.047% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HA LEU 71 10.30 +/- 0.47 0.061% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HA LEU 71 14.36 +/- 0.70 0.008% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA LEU 71 14.17 +/- 0.52 0.009% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA LEU 71 21.08 +/- 0.49 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 = 138.0: * O T HB3 LEU 71 - HA LEU 71 2.63 +/- 0.06 99.995% * 99.6783% (1.00 10.00 4.31 138.04) = 100.000% kept QG2 THR 94 - HA LEU 71 14.60 +/- 0.34 0.004% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HA LEU 71 18.60 +/- 0.38 0.001% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HA LEU 71 23.81 +/- 1.12 0.000% * 0.0988% (0.99 1.00 0.02 0.02) = 0.000% HB3 LYS+ 112 - HA LEU 71 23.84 +/- 0.81 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HA LEU 71 24.58 +/- 0.31 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.49 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 = 0.998, support = 4.04, residual support = 135.3: * T QD1 LEU 71 - HA LEU 71 3.37 +/- 0.47 85.695% * 82.2953% (1.00 10.00 4.03 138.04) = 97.447% kept QG1 VAL 70 - HA LEU 71 5.33 +/- 0.64 10.571% * 17.4569% (0.92 1.00 4.60 32.41) = 2.550% kept QG1 VAL 18 - HA LEU 71 5.97 +/- 0.21 3.362% * 0.0687% (0.84 1.00 0.02 0.02) = 0.003% HB3 LEU 63 - HA LEU 71 9.16 +/- 0.91 0.305% * 0.0281% (0.34 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HA LEU 71 12.21 +/- 1.13 0.054% * 0.0823% (1.00 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HA LEU 71 15.06 +/- 0.44 0.013% * 0.0687% (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 = 138.0: * T QD2 LEU 71 - HA LEU 71 1.95 +/- 0.11 98.878% * 99.6055% (1.00 10.00 5.00 138.04) = 99.999% kept QD1 LEU 67 - HA LEU 71 5.97 +/- 1.81 1.085% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HA LEU 71 7.72 +/- 0.54 0.031% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA LEU 71 11.82 +/- 1.21 0.003% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HA LEU 71 13.11 +/- 0.68 0.001% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HA LEU 71 13.00 +/- 0.86 0.001% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HA LEU 71 13.82 +/- 0.26 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 = 138.0: * O T HA LEU 71 - HB2 LEU 71 2.99 +/- 0.02 99.774% * 99.9402% (1.00 10.00 5.31 138.04) = 100.000% kept HA VAL 43 - HB2 LEU 71 8.52 +/- 0.36 0.191% * 0.0223% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 20 - HB2 LEU 71 11.30 +/- 0.49 0.035% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 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 = 138.0: * O T HB3 LEU 71 - HB2 LEU 71 1.75 +/- 0.00 99.999% * 99.6783% (1.00 10.00 4.97 138.04) = 100.000% kept QG2 THR 94 - HB2 LEU 71 14.04 +/- 0.50 0.000% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HB2 LEU 71 17.54 +/- 0.46 0.000% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HB2 LEU 71 24.99 +/- 0.99 0.000% * 0.0988% (0.99 1.00 0.02 0.02) = 0.000% HB3 LYS+ 112 - HB2 LEU 71 24.84 +/- 0.85 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB2 LEU 71 24.82 +/- 0.45 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 = 4.97, residual support = 138.0: * O T QD1 LEU 71 - HB2 LEU 71 2.26 +/- 0.14 99.448% * 99.6081% (1.00 10.00 4.97 138.04) = 100.000% kept QG1 VAL 70 - HB2 LEU 71 5.93 +/- 0.50 0.424% * 0.0919% (0.92 1.00 0.02 32.41) = 0.000% QG1 VAL 18 - HB2 LEU 71 7.20 +/- 0.40 0.110% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HB2 LEU 71 10.39 +/- 0.96 0.013% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HB2 LEU 71 13.27 +/- 1.17 0.003% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HB2 LEU 71 13.95 +/- 0.54 0.002% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.06 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 = 138.0: * O T QD2 LEU 71 - HB2 LEU 71 3.20 +/- 0.01 97.086% * 99.6055% (1.00 10.00 5.44 138.04) = 99.999% kept QD2 LEU 40 - HB2 LEU 71 6.71 +/- 0.66 1.479% * 0.0409% (0.41 1.00 0.02 0.02) = 0.001% QD1 LEU 67 - HB2 LEU 71 7.28 +/- 1.21 1.318% * 0.0447% (0.45 1.00 0.02 0.02) = 0.001% QD1 ILE 103 - HB2 LEU 71 11.50 +/- 0.61 0.048% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB2 LEU 71 12.91 +/- 1.13 0.027% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HB2 LEU 71 12.47 +/- 0.33 0.028% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HB2 LEU 71 14.11 +/- 0.87 0.014% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 3.38 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 = 138.0: * O T HA LEU 71 - HB3 LEU 71 2.63 +/- 0.06 99.917% * 99.9402% (1.00 10.00 4.31 138.04) = 100.000% kept HA VAL 43 - HB3 LEU 71 9.16 +/- 0.83 0.065% * 0.0223% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 20 - HB3 LEU 71 11.27 +/- 1.02 0.019% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.90 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 = 138.0: * O T HB2 LEU 71 - HB3 LEU 71 1.75 +/- 0.00 99.607% * 99.3538% (1.00 10.00 4.97 138.04) = 100.000% kept HB VAL 41 - HB3 LEU 71 5.22 +/- 1.12 0.388% * 0.0339% (0.34 1.00 0.02 2.75) = 0.000% T HG12 ILE 103 - HB3 LEU 71 13.25 +/- 0.48 0.001% * 0.2212% (0.22 10.00 0.02 0.02) = 0.000% HB3 GLN 17 - HB3 LEU 71 11.19 +/- 0.77 0.002% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HB3 LEU 71 12.82 +/- 0.31 0.001% * 0.0991% (1.00 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HB3 LEU 71 13.22 +/- 0.75 0.001% * 0.0959% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HB3 LEU 71 12.06 +/- 0.57 0.001% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HB3 LEU 71 22.07 +/- 0.64 0.000% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.73 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 = 3.71, residual support = 138.0: * O T QD1 LEU 71 - HB3 LEU 71 2.76 +/- 0.41 98.138% * 99.6081% (1.00 10.00 3.71 138.04) = 99.998% kept QG1 VAL 70 - HB3 LEU 71 6.06 +/- 0.68 1.342% * 0.0919% (0.92 1.00 0.02 32.41) = 0.001% QG1 VAL 18 - HB3 LEU 71 7.23 +/- 0.59 0.463% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HB3 LEU 71 10.80 +/- 0.89 0.039% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HB3 LEU 71 13.50 +/- 1.24 0.012% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HB3 LEU 71 14.82 +/- 0.59 0.006% * 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 = 138.0: * O T QD2 LEU 71 - HB3 LEU 71 2.44 +/- 0.11 99.488% * 99.6055% (1.00 10.00 4.44 138.04) = 100.000% kept QD1 LEU 67 - HB3 LEU 71 7.39 +/- 1.38 0.338% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HB3 LEU 71 7.46 +/- 0.74 0.155% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HB3 LEU 71 12.35 +/- 0.60 0.006% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB3 LEU 71 12.98 +/- 1.39 0.006% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HB3 LEU 71 13.30 +/- 0.37 0.004% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HB3 LEU 71 14.39 +/- 0.88 0.003% * 0.0864% (0.87 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 = 4.03, residual support = 138.0: * T HA LEU 71 - QD1 LEU 71 3.37 +/- 0.47 99.238% * 99.9402% (1.00 10.00 4.03 138.04) = 100.000% kept HA VAL 43 - QD1 LEU 71 8.43 +/- 1.14 0.500% * 0.0223% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 20 - QD1 LEU 71 9.57 +/- 1.55 0.262% * 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 = 4.97, residual support = 138.0: * O T HB2 LEU 71 - QD1 LEU 71 2.26 +/- 0.14 98.493% * 99.5520% (1.00 10.00 4.97 138.04) = 99.999% kept HB VAL 41 - QD1 LEU 71 5.06 +/- 0.89 1.454% * 0.0340% (0.34 1.00 0.02 2.75) = 0.001% HB3 GLN 17 - QD1 LEU 71 9.57 +/- 1.23 0.028% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - QD1 LEU 71 11.51 +/- 0.77 0.006% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QD1 LEU 71 11.54 +/- 0.88 0.006% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QD1 LEU 71 11.06 +/- 0.68 0.008% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD1 LEU 71 11.80 +/- 0.52 0.005% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QD1 LEU 71 19.36 +/- 1.25 0.000% * 0.0797% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.46 A violated in 0 structures by 0.00 A, kept. Peak 810 (1.20, 0.86, 26.50 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.71, residual support = 138.0: * O T HB3 LEU 71 - QD1 LEU 71 2.76 +/- 0.41 99.977% * 99.6783% (1.00 10.00 3.71 138.04) = 100.000% kept QG2 THR 94 - QD1 LEU 71 12.98 +/- 0.91 0.016% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD1 LEU 71 15.90 +/- 1.08 0.005% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD1 LEU 71 22.34 +/- 1.17 0.001% * 0.0988% (0.99 1.00 0.02 0.02) = 0.000% HB3 LYS+ 112 - QD1 LEU 71 22.28 +/- 1.16 0.001% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - QD1 LEU 71 22.36 +/- 0.88 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 = 4.15, residual support = 138.0: * O T QD2 LEU 71 - QD1 LEU 71 2.04 +/- 0.06 99.789% * 99.6055% (1.00 10.00 4.15 138.04) = 100.000% kept QD1 LEU 67 - QD1 LEU 71 7.20 +/- 1.33 0.130% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - QD1 LEU 71 7.08 +/- 0.62 0.066% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - QD1 LEU 71 10.89 +/- 0.62 0.005% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - QD1 LEU 71 11.32 +/- 1.75 0.006% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - QD1 LEU 71 11.84 +/- 0.45 0.003% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - QD1 LEU 71 13.02 +/- 0.88 0.002% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 813 (4.65, 0.96, 23.45 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 138.0: * T HA LEU 71 - QD2 LEU 71 1.95 +/- 0.11 99.978% * 99.9402% (1.00 10.00 5.00 138.04) = 100.000% kept HA ALA 20 - QD2 LEU 71 9.08 +/- 0.36 0.011% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HA VAL 43 - QD2 LEU 71 8.88 +/- 0.27 0.012% * 0.0223% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 814 (1.80, 0.96, 23.45 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 138.0: * O T HB2 LEU 71 - QD2 LEU 71 3.20 +/- 0.01 97.171% * 99.3538% (1.00 10.00 5.44 138.04) = 99.999% kept HB VAL 41 - QD2 LEU 71 6.52 +/- 0.90 1.943% * 0.0339% (0.34 1.00 0.02 2.75) = 0.001% HB3 GLN 17 - QD2 LEU 71 7.63 +/- 0.71 0.639% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - QD2 LEU 71 10.12 +/- 0.38 0.100% * 0.0991% (1.00 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QD2 LEU 71 10.11 +/- 0.37 0.102% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% T HG12 ILE 103 - QD2 LEU 71 13.20 +/- 0.37 0.020% * 0.2212% (0.22 10.00 0.02 0.02) = 0.000% QB LYS+ 102 - QD2 LEU 71 12.96 +/- 0.65 0.023% * 0.0959% (0.97 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QD2 LEU 71 19.30 +/- 0.53 0.002% * 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 = 138.0: * O T HB3 LEU 71 - QD2 LEU 71 2.44 +/- 0.11 99.995% * 99.2790% (1.00 10.00 4.44 138.04) = 100.000% kept QG2 THR 94 - QD2 LEU 71 13.50 +/- 0.37 0.004% * 0.0721% (0.73 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD2 LEU 71 22.43 +/- 0.35 0.000% * 0.4451% (0.45 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD2 LEU 71 16.78 +/- 0.39 0.001% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD2 LEU 71 21.76 +/- 0.95 0.000% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HB3 LYS+ 112 - QD2 LEU 71 21.83 +/- 0.68 0.000% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 2.56 A violated in 0 structures by 0.01 A, kept. Peak 816 (0.86, 0.96, 23.45 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.15, residual support = 138.0: * O T QD1 LEU 71 - QD2 LEU 71 2.04 +/- 0.06 99.563% * 99.6081% (1.00 10.00 4.15 138.04) = 100.000% kept QG1 VAL 70 - QD2 LEU 71 5.69 +/- 0.42 0.239% * 0.0919% (0.92 1.00 0.02 32.41) = 0.000% QG1 VAL 18 - QD2 LEU 71 5.88 +/- 0.30 0.184% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - QD2 LEU 71 9.60 +/- 0.72 0.010% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD2 LEU 71 11.69 +/- 0.93 0.003% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - QD2 LEU 71 14.27 +/- 0.41 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 = 4.05, residual support = 84.4: * O T HB2 PHE 72 - HA PHE 72 2.84 +/- 0.21 98.592% * 99.8683% (0.64 10.00 4.05 84.43) = 99.999% kept HA ALA 64 - HA PHE 72 5.88 +/- 0.21 1.383% * 0.0868% (0.55 1.00 0.02 42.67) = 0.001% HB3 ASN 69 - HA PHE 72 11.40 +/- 0.37 0.026% * 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 = 4.6, residual support = 84.4: * O T HB3 PHE 72 - HA PHE 72 2.87 +/- 0.22 98.879% * 99.4196% (0.66 10.00 4.60 84.43) = 99.999% kept HB2 ASP- 44 - HA PHE 72 6.54 +/- 0.41 0.868% * 0.1084% (0.72 1.00 0.02 0.02) = 0.001% QG GLU- 15 - HA PHE 72 8.97 +/- 1.38 0.196% * 0.1136% (0.76 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HA PHE 72 11.81 +/- 0.90 0.023% * 0.1058% (0.71 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA PHE 72 12.72 +/- 0.95 0.015% * 0.0514% (0.34 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA PHE 72 16.61 +/- 0.87 0.003% * 0.0918% (0.61 1.00 0.02 0.02) = 0.000% QB MET 11 - HA PHE 72 18.39 +/- 2.18 0.002% * 0.0918% (0.61 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA PHE 72 13.09 +/- 0.49 0.012% * 0.0177% (0.12 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 = 4.05, residual support = 84.4: * O T HA PHE 72 - HB2 PHE 72 2.84 +/- 0.21 100.000% *100.0000% (0.64 10.00 4.05 84.43) = 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 = 4.21, residual support = 84.4: * O T HB3 PHE 72 - HB2 PHE 72 1.75 +/- 0.00 99.879% * 99.4196% (0.72 10.00 4.21 84.43) = 100.000% kept HB2 ASP- 44 - HB2 PHE 72 6.04 +/- 1.07 0.105% * 0.1084% (0.79 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HB2 PHE 72 8.27 +/- 1.00 0.012% * 0.1136% (0.83 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HB2 PHE 72 10.78 +/- 1.13 0.002% * 0.1058% (0.77 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 PHE 72 12.21 +/- 1.10 0.001% * 0.0514% (0.37 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB2 PHE 72 17.17 +/- 1.15 0.000% * 0.0918% (0.67 1.00 0.02 0.02) = 0.000% QB MET 11 - HB2 PHE 72 17.93 +/- 1.71 0.000% * 0.0918% (0.67 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 PHE 72 14.36 +/- 0.62 0.000% * 0.0177% (0.13 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 = 4.6, residual support = 84.4: * O T HA PHE 72 - HB3 PHE 72 2.87 +/- 0.22 100.000% *100.0000% (0.66 10.00 4.60 84.43) = 100.000% kept Distance limit 3.50 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 = 4.21, residual support = 84.4: * O T HB2 PHE 72 - HB3 PHE 72 1.75 +/- 0.00 99.452% * 99.8683% (0.72 10.00 4.21 84.43) = 100.000% kept HA ALA 64 - HB3 PHE 72 4.33 +/- 0.36 0.546% * 0.0868% (0.63 1.00 0.02 42.67) = 0.000% HB3 ASN 69 - HB3 PHE 72 11.28 +/- 0.75 0.002% * 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 = 165.2: * O T HB2 LEU 73 - HA LEU 73 2.93 +/- 0.07 99.963% * 99.4108% (1.00 10.00 5.00 165.20) = 100.000% kept QD LYS+ 106 - HA LEU 73 14.78 +/- 1.19 0.007% * 0.0940% (0.95 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HA LEU 73 14.65 +/- 0.61 0.007% * 0.0918% (0.92 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - HA LEU 73 13.64 +/- 0.32 0.010% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HA LEU 73 18.29 +/- 0.48 0.002% * 0.0959% (0.97 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LEU 73 17.00 +/- 0.51 0.003% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HA LEU 73 15.46 +/- 0.62 0.005% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HA LEU 73 17.26 +/- 0.81 0.003% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA LEU 73 19.96 +/- 1.08 0.001% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HA LEU 73 23.61 +/- 0.50 0.000% * 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 = 165.2: * O T HB3 LEU 73 - HA LEU 73 2.29 +/- 0.11 97.450% * 99.1728% (1.00 10.00 5.00 165.20) = 99.999% kept HB3 LYS+ 74 - HA LEU 73 4.31 +/- 0.24 2.406% * 0.0174% (0.18 1.00 0.02 41.21) = 0.000% HB VAL 42 - HA LEU 73 7.39 +/- 0.45 0.096% * 0.0983% (0.99 1.00 0.02 2.18) = 0.000% HG3 LYS+ 33 - HA LEU 73 10.49 +/- 0.46 0.012% * 0.0957% (0.97 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA LEU 73 12.00 +/- 0.75 0.005% * 0.0983% (0.99 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA LEU 73 10.40 +/- 0.47 0.012% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA LEU 73 10.87 +/- 0.91 0.010% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LEU 73 12.06 +/- 0.48 0.005% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA LEU 73 14.74 +/- 1.14 0.002% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA LEU 73 15.85 +/- 0.72 0.001% * 0.0915% (0.92 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA LEU 73 14.84 +/- 0.55 0.001% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA LEU 73 18.97 +/- 0.95 0.000% * 0.0990% (1.00 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA LEU 73 22.44 +/- 0.48 0.000% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA LEU 73 18.27 +/- 2.17 0.001% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA LEU 73 18.40 +/- 0.94 0.000% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 830 (0.58, 5.57, 52.40 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 165.2: * T QD1 LEU 73 - HA LEU 73 3.88 +/- 0.13 97.382% * 98.2281% (1.00 10.00 5.00 165.20) = 99.990% kept T QD1 LEU 63 - HA LEU 73 8.75 +/- 0.58 0.830% * 0.9823% (1.00 10.00 0.02 0.02) = 0.009% QD2 LEU 80 - HA LEU 73 9.15 +/- 0.88 0.691% * 0.0787% (0.80 1.00 0.02 0.02) = 0.001% T QD1 LEU 104 - HA LEU 73 13.66 +/- 0.79 0.057% * 0.5561% (0.57 10.00 0.02 0.02) = 0.000% QD2 LEU 63 - HA LEU 73 9.97 +/- 0.95 0.431% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HA LEU 73 9.28 +/- 0.68 0.574% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HA LEU 73 14.75 +/- 0.67 0.034% * 0.0820% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.10 A, kept. Peak 831 (0.78, 5.57, 52.40 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.2, residual support = 165.2: * T QD2 LEU 73 - HA LEU 73 2.69 +/- 0.72 97.951% * 99.4036% (1.00 10.00 6.20 165.20) = 99.999% kept QG1 VAL 43 - HA LEU 73 6.18 +/- 0.56 1.642% * 0.0276% (0.28 1.00 0.02 7.90) = 0.000% HG LEU 31 - HA LEU 73 8.90 +/- 0.46 0.164% * 0.0959% (0.97 1.00 0.02 3.29) = 0.000% QG1 VAL 41 - HA LEU 73 8.06 +/- 0.52 0.231% * 0.0446% (0.45 1.00 0.02 0.35) = 0.000% QD1 ILE 56 - HA LEU 73 14.32 +/- 0.32 0.009% * 0.0891% (0.90 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - HA LEU 73 18.64 +/- 1.10 0.002% * 0.3391% (0.34 10.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 1 structures by 0.28 A, kept. Peak 832 (5.57, 1.70, 46.21 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 5.0, residual support = 165.2: * O T HA LEU 73 - HB2 LEU 73 2.93 +/- 0.07 100.000% *100.0000% (1.00 10.00 5.00 165.20) = 100.000% kept Distance limit 4.03 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 = 165.2: * O T HB3 LEU 73 - HB2 LEU 73 1.75 +/- 0.00 99.863% * 95.5463% (1.00 10.00 5.00 165.20) = 100.000% kept T HG3 LYS+ 33 - HB2 LEU 73 10.30 +/- 0.60 0.003% * 0.9221% (0.97 10.00 0.02 0.02) = 0.000% HB VAL 42 - HB2 LEU 73 7.38 +/- 0.46 0.020% * 0.0947% (0.99 1.00 0.02 2.18) = 0.000% HB3 LYS+ 74 - HB2 LEU 73 5.67 +/- 0.39 0.095% * 0.0167% (0.18 1.00 0.02 41.21) = 0.000% T HG3 LYS+ 106 - HB2 LEU 73 14.07 +/- 0.84 0.000% * 0.8820% (0.92 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HB2 LEU 73 14.30 +/- 0.69 0.000% * 0.9470% (0.99 10.00 0.02 0.02) = 0.000% QB LEU 98 - HB2 LEU 73 8.66 +/- 0.70 0.008% * 0.0359% (0.38 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB2 LEU 73 8.90 +/- 0.97 0.007% * 0.0238% (0.25 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HB2 LEU 73 17.00 +/- 1.15 0.000% * 0.9533% (1.00 10.00 0.02 0.02) = 0.000% T HB3 PRO 93 - HB2 LEU 73 14.40 +/- 0.66 0.000% * 0.3586% (0.38 10.00 0.02 0.02) = 0.000% QB ALA 84 - HB2 LEU 73 10.38 +/- 0.42 0.002% * 0.0326% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 12 - HB2 LEU 73 16.42 +/- 1.27 0.000% * 0.0618% (0.65 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HB2 LEU 73 22.60 +/- 0.61 0.000% * 0.0937% (0.98 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HB2 LEU 73 17.77 +/- 2.14 0.000% * 0.0147% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB2 LEU 73 18.99 +/- 1.04 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 = 165.2: * O T QD1 LEU 73 - HB2 LEU 73 2.42 +/- 0.13 99.563% * 98.2281% (1.00 10.00 5.00 165.20) = 99.999% kept T QD1 LEU 63 - HB2 LEU 73 8.91 +/- 0.58 0.049% * 0.9823% (1.00 10.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LEU 73 7.59 +/- 0.85 0.154% * 0.0787% (0.80 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 LEU 73 7.11 +/- 0.64 0.204% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HB2 LEU 73 12.83 +/- 0.78 0.005% * 0.5561% (0.57 10.00 0.02 0.02) = 0.000% QD2 LEU 63 - HB2 LEU 73 10.33 +/- 0.98 0.023% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 LEU 73 15.12 +/- 0.69 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 = 6.2, residual support = 165.2: * O T QD2 LEU 73 - HB2 LEU 73 2.75 +/- 0.40 82.849% * 98.6124% (1.00 10.00 6.20 165.20) = 99.994% kept QG1 VAL 43 - HB2 LEU 73 4.18 +/- 0.76 15.902% * 0.0274% (0.28 1.00 0.02 7.90) = 0.005% HG LEU 31 - HB2 LEU 73 6.59 +/- 0.51 0.680% * 0.0952% (0.97 1.00 0.02 3.29) = 0.001% QG1 VAL 41 - HB2 LEU 73 6.93 +/- 0.70 0.564% * 0.0442% (0.45 1.00 0.02 0.35) = 0.000% T QD1 ILE 56 - HB2 LEU 73 14.42 +/- 0.42 0.005% * 0.8844% (0.90 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - HB2 LEU 73 18.05 +/- 1.09 0.001% * 0.3364% (0.34 10.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 837 (5.57, 1.38, 46.21 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 5.0, residual support = 165.2: * O T HA LEU 73 - HB3 LEU 73 2.29 +/- 0.11 100.000% *100.0000% (1.00 10.00 5.00 165.20) = 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 = 165.2: * O T HB2 LEU 73 - HB3 LEU 73 1.75 +/- 0.00 99.998% * 98.2609% (1.00 10.00 5.00 165.20) = 100.000% kept T QD LYS+ 102 - HB3 LEU 73 16.41 +/- 0.91 0.000% * 0.4040% (0.41 10.00 0.02 0.02) = 0.000% QD LYS+ 106 - HB3 LEU 73 14.42 +/- 1.39 0.000% * 0.0930% (0.95 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HB3 LEU 73 14.80 +/- 0.50 0.000% * 0.0907% (0.92 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HB3 LEU 73 24.37 +/- 0.59 0.000% * 0.8812% (0.90 10.00 0.02 0.02) = 0.000% QG1 ILE 56 - HB3 LEU 73 14.62 +/- 0.43 0.000% * 0.0303% (0.31 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HB3 LEU 73 18.51 +/- 0.69 0.000% * 0.0948% (0.97 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HB3 LEU 73 17.76 +/- 0.68 0.000% * 0.0596% (0.61 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HB3 LEU 73 15.32 +/- 0.56 0.000% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HB3 LEU 73 21.36 +/- 1.03 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 = 4.89, residual support = 165.2: * O T QD1 LEU 73 - HB3 LEU 73 2.26 +/- 0.10 99.804% * 97.5376% (1.00 10.00 4.89 165.20) = 99.999% kept T QD2 LEU 80 - HB3 LEU 73 7.65 +/- 0.86 0.081% * 0.7810% (0.80 10.00 0.02 0.02) = 0.001% T QD1 LEU 63 - HB3 LEU 73 9.80 +/- 0.55 0.016% * 0.9754% (1.00 10.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB3 LEU 73 7.66 +/- 0.82 0.087% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HB3 LEU 73 13.76 +/- 0.77 0.002% * 0.5522% (0.57 10.00 0.02 0.02) = 0.000% QD2 LEU 63 - HB3 LEU 73 11.11 +/- 0.97 0.009% * 0.0552% (0.57 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 LEU 73 15.96 +/- 0.63 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 = 6.2, residual support = 165.2: * O T QD2 LEU 73 - HB3 LEU 73 2.91 +/- 0.33 94.834% * 99.1570% (1.00 10.00 6.20 165.20) = 99.987% kept T QG1 VAL 43 - HB3 LEU 73 5.47 +/- 0.75 4.118% * 0.2757% (0.28 10.00 0.02 7.90) = 0.012% HG LEU 31 - HB3 LEU 73 6.90 +/- 0.40 0.662% * 0.0957% (0.97 1.00 0.02 3.29) = 0.001% QG1 VAL 41 - HB3 LEU 73 7.49 +/- 0.45 0.380% * 0.0445% (0.45 1.00 0.02 0.35) = 0.000% T HG3 LYS+ 121 - HB3 LEU 73 19.28 +/- 1.17 0.002% * 0.3382% (0.34 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - HB3 LEU 73 15.33 +/- 0.40 0.005% * 0.0889% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.02 A, kept. Peak 842 (5.57, 0.58, 26.34 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 165.2: * T HA LEU 73 - QD1 LEU 73 3.88 +/- 0.13 99.096% * 98.7705% (1.00 10.00 5.00 165.20) = 99.991% kept T HA LEU 73 - QD1 LEU 63 8.75 +/- 0.58 0.846% * 0.9877% (1.00 10.00 0.02 0.02) = 0.009% T HA LEU 73 - QD1 LEU 104 13.66 +/- 0.79 0.058% * 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 = 0.915, support = 4.68, residual support = 150.8: * O T HB2 LEU 73 - QD1 LEU 73 2.42 +/- 0.13 20.593% * 91.4731% (1.00 10.00 5.00 165.20) = 90.164% kept T HB3 LYS+ 99 - QD1 LEU 104 2.29 +/- 0.36 24.423% * 4.4076% (0.05 10.00 1.77 18.87) = 5.152% kept QD LYS+ 99 - QD1 LEU 104 2.02 +/- 0.44 54.673% * 1.7894% (0.23 1.00 1.73 18.87) = 4.683% kept T HB2 LEU 73 - QD1 LEU 63 8.91 +/- 0.58 0.009% * 0.9147% (1.00 10.00 0.02 0.02) = 0.000% QG1 ILE 56 - QD1 LEU 63 5.61 +/- 0.37 0.120% * 0.0282% (0.31 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - QD1 LEU 63 8.51 +/- 0.43 0.011% * 0.0865% (0.95 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QD1 LEU 104 6.77 +/- 0.88 0.104% * 0.0092% (0.10 1.00 0.02 0.19) = 0.000% QD LYS+ 99 - QD1 LEU 63 9.01 +/- 0.66 0.011% * 0.0844% (0.92 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QD1 LEU 63 9.15 +/- 0.66 0.008% * 0.0592% (0.65 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - QD1 LEU 104 8.05 +/- 0.45 0.019% * 0.0212% (0.23 1.00 0.02 0.02) = 0.000% T HB2 LEU 73 - QD1 LEU 104 12.83 +/- 0.78 0.001% * 0.2239% (0.24 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - QD1 LEU 63 10.13 +/- 0.41 0.004% * 0.0555% (0.61 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - QD1 LEU 73 11.48 +/- 1.27 0.002% * 0.0865% (0.95 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - QD1 LEU 73 11.24 +/- 0.43 0.002% * 0.0844% (0.92 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QD1 LEU 63 11.82 +/- 0.35 0.001% * 0.0883% (0.97 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD1 LEU 63 9.99 +/- 0.65 0.006% * 0.0204% (0.22 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD1 LEU 63 12.22 +/- 0.40 0.001% * 0.0820% (0.90 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QD1 LEU 73 12.00 +/- 0.90 0.001% * 0.0376% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QD1 LEU 104 10.17 +/- 0.65 0.003% * 0.0145% (0.16 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD1 LEU 73 11.36 +/- 0.48 0.002% * 0.0204% (0.22 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QD1 LEU 63 13.04 +/- 0.81 0.001% * 0.0376% (0.41 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - QD1 LEU 73 13.24 +/- 0.39 0.001% * 0.0282% (0.31 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QD1 LEU 73 16.40 +/- 0.52 0.000% * 0.0883% (0.97 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QD1 LEU 73 16.16 +/- 0.49 0.000% * 0.0555% (0.61 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QD1 LEU 73 17.99 +/- 0.87 0.000% * 0.0592% (0.65 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - QD1 LEU 104 12.85 +/- 0.57 0.001% * 0.0069% (0.08 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD1 LEU 104 16.97 +/- 0.73 0.000% * 0.0201% (0.22 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD1 LEU 73 21.03 +/- 0.59 0.000% * 0.0820% (0.90 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QD1 LEU 104 17.96 +/- 0.84 0.000% * 0.0216% (0.24 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QD1 LEU 104 17.84 +/- 0.66 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 = 4.89, residual support = 165.2: * O T HB3 LEU 73 - QD1 LEU 73 2.26 +/- 0.10 93.547% * 96.9771% (1.00 10.00 4.89 165.20) = 99.995% kept HB VAL 42 - QD1 LEU 63 4.06 +/- 0.40 3.421% * 0.0961% (0.99 1.00 0.02 0.02) = 0.004% HG3 LYS+ 33 - QD1 LEU 73 6.23 +/- 0.62 0.260% * 0.0936% (0.97 1.00 0.02 0.02) = 0.000% T HB3 LEU 73 - QD1 LEU 63 9.80 +/- 0.55 0.015% * 0.9698% (1.00 10.00 0.02 0.02) = 0.000% HB VAL 42 - QD1 LEU 73 7.05 +/- 0.35 0.113% * 0.0961% (0.99 1.00 0.02 2.18) = 0.000% QB LEU 98 - QD1 LEU 73 6.59 +/- 0.50 0.179% * 0.0364% (0.38 1.00 0.02 0.02) = 0.000% QB LEU 98 - QD1 LEU 104 5.66 +/- 0.58 0.659% * 0.0089% (0.09 1.00 0.02 4.54) = 0.000% HD3 LYS+ 121 - QD1 LEU 63 7.32 +/- 1.63 0.258% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 63 8.31 +/- 0.54 0.043% * 0.0895% (0.92 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD1 LEU 63 8.49 +/- 0.58 0.038% * 0.0961% (0.99 1.00 0.02 1.16) = 0.000% HG3 LYS+ 102 - QD1 LEU 104 7.11 +/- 0.77 0.130% * 0.0237% (0.24 1.00 0.02 0.19) = 0.000% HG LEU 98 - QD1 LEU 73 7.16 +/- 0.66 0.125% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 LEU 73 6.71 +/- 0.10 0.140% * 0.0170% (0.18 1.00 0.02 41.21) = 0.000% HB3 PRO 93 - QD1 LEU 63 8.06 +/- 0.36 0.048% * 0.0364% (0.38 1.00 0.02 0.02) = 0.000% HB VAL 42 - QD1 LEU 104 8.05 +/- 1.02 0.069% * 0.0235% (0.24 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD1 LEU 104 6.43 +/- 1.34 0.443% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 104 7.63 +/- 0.42 0.072% * 0.0219% (0.23 1.00 0.02 0.02) = 0.000% QB LEU 98 - QD1 LEU 63 8.36 +/- 0.37 0.039% * 0.0364% (0.38 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD1 LEU 104 6.81 +/- 0.91 0.240% * 0.0059% (0.06 1.00 0.02 4.54) = 0.000% HG LEU 98 - QD1 LEU 63 8.27 +/- 0.91 0.048% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD1 LEU 63 11.08 +/- 0.38 0.007% * 0.0951% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 73 9.68 +/- 0.34 0.016% * 0.0331% (0.34 1.00 0.02 0.02) = 0.000% T HB3 LEU 73 - QD1 LEU 104 13.76 +/- 0.77 0.002% * 0.2374% (0.24 10.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 73 12.45 +/- 0.75 0.004% * 0.0895% (0.92 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 LEU 63 9.48 +/- 0.72 0.020% * 0.0170% (0.18 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD1 LEU 73 13.16 +/- 0.91 0.003% * 0.0968% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD1 LEU 73 13.42 +/- 0.59 0.002% * 0.0961% (0.99 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD1 LEU 73 12.83 +/- 1.27 0.003% * 0.0627% (0.65 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 63 10.44 +/- 0.52 0.010% * 0.0170% (0.18 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 63 11.82 +/- 0.29 0.005% * 0.0331% (0.34 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD1 LEU 63 14.36 +/- 0.60 0.002% * 0.0968% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD1 LEU 63 14.64 +/- 0.70 0.001% * 0.0936% (0.97 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 104 9.09 +/- 0.92 0.028% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 73 14.18 +/- 0.55 0.002% * 0.0364% (0.38 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD1 LEU 104 14.00 +/- 1.17 0.002% * 0.0229% (0.24 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD1 LEU 63 17.11 +/- 1.03 0.001% * 0.0627% (0.65 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD1 LEU 104 15.93 +/- 0.92 0.001% * 0.0235% (0.24 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD1 LEU 73 15.65 +/- 2.09 0.001% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD1 LEU 73 20.87 +/- 0.50 0.000% * 0.0951% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 73 16.08 +/- 0.85 0.001% * 0.0170% (0.18 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD1 LEU 104 17.65 +/- 0.46 0.000% * 0.0233% (0.24 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 104 15.31 +/- 0.59 0.001% * 0.0081% (0.08 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 104 15.60 +/- 0.66 0.001% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD1 LEU 104 18.83 +/- 1.97 0.000% * 0.0154% (0.16 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 LEU 104 16.16 +/- 0.87 0.001% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.60 A violated in 0 structures by 0.00 A, kept. Peak 845 (0.58, 0.58, 26.34 ppm): 3 diagonal assignments: * QD1 LEU 73 - QD1 LEU 73 (1.00) kept QD1 LEU 63 - QD1 LEU 63 (1.00) kept QD1 LEU 104 - QD1 LEU 104 (0.14) kept Peak 846 (0.78, 0.58, 26.34 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 6.2, residual support = 165.2: * O T QD2 LEU 73 - QD1 LEU 73 1.99 +/- 0.05 89.768% * 96.6209% (1.00 10.00 6.20 165.20) = 99.990% kept HG LEU 31 - QD1 LEU 73 3.73 +/- 0.45 3.349% * 0.0932% (0.97 1.00 0.02 3.29) = 0.004% T QG1 VAL 41 - QD1 LEU 73 4.59 +/- 0.34 0.660% * 0.4332% (0.45 10.00 0.02 0.35) = 0.003% QG1 VAL 43 - QD1 LEU 73 3.76 +/- 0.69 5.361% * 0.0269% (0.28 1.00 0.02 7.90) = 0.002% T QD2 LEU 73 - QD1 LEU 63 7.17 +/- 0.92 0.055% * 0.9662% (1.00 10.00 0.02 0.02) = 0.001% T HG3 LYS+ 121 - QD1 LEU 104 5.27 +/- 0.74 0.383% * 0.0807% (0.08 10.00 0.02 0.02) = 0.000% T QG1 VAL 41 - QD1 LEU 104 6.38 +/- 0.86 0.129% * 0.1060% (0.11 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - QD1 LEU 63 6.14 +/- 0.41 0.113% * 0.0867% (0.90 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - QD1 LEU 63 7.99 +/- 0.91 0.028% * 0.3296% (0.34 10.00 0.02 0.02) = 0.000% T QG1 VAL 41 - QD1 LEU 63 8.18 +/- 0.28 0.019% * 0.4332% (0.45 10.00 0.02 0.02) = 0.000% QG1 VAL 43 - QD1 LEU 63 6.34 +/- 0.30 0.091% * 0.0269% (0.28 1.00 0.02 0.02) = 0.000% T QD2 LEU 73 - QD1 LEU 104 9.78 +/- 1.25 0.009% * 0.2365% (0.24 10.00 0.02 0.02) = 0.000% QG1 VAL 43 - QD1 LEU 104 7.92 +/- 0.69 0.031% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - QD1 LEU 73 15.68 +/- 1.15 0.000% * 0.3296% (0.34 10.00 0.02 0.02) = 0.000% HG LEU 31 - QD1 LEU 63 12.80 +/- 0.79 0.001% * 0.0932% (0.97 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - QD1 LEU 73 13.78 +/- 0.35 0.001% * 0.0867% (0.90 1.00 0.02 0.02) = 0.000% HG LEU 31 - QD1 LEU 104 13.05 +/- 1.08 0.001% * 0.0228% (0.24 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - QD1 LEU 104 12.67 +/- 0.45 0.001% * 0.0212% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 847 (5.57, 0.78, 24.39 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 6.2, residual support = 165.2: * T HA LEU 73 - QD2 LEU 73 2.69 +/- 0.72 99.998% * 99.6602% (1.00 10.00 6.20 165.20) = 100.000% kept T HA LEU 73 - HG3 LYS+ 121 18.64 +/- 1.10 0.002% * 0.3398% (0.34 10.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.20 A, kept. Peak 848 (1.70, 0.78, 24.39 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 6.2, residual support = 165.2: * O T HB2 LEU 73 - QD2 LEU 73 2.75 +/- 0.40 99.139% * 98.3218% (1.00 10.00 6.20 165.20) = 99.999% kept T HB2 LEU 123 - HG3 LYS+ 121 8.21 +/- 0.70 0.194% * 0.2169% (0.22 10.00 0.02 2.40) = 0.000% QD LYS+ 99 - HG3 LYS+ 121 7.52 +/- 0.82 0.300% * 0.0310% (0.31 1.00 0.02 0.02) = 0.000% T QG1 ILE 56 - QD2 LEU 73 11.90 +/- 1.00 0.016% * 0.3035% (0.31 10.00 0.02 0.02) = 0.000% QD LYS+ 99 - QD2 LEU 73 10.40 +/- 0.86 0.039% * 0.0908% (0.92 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HG3 LYS+ 121 9.71 +/- 0.87 0.086% * 0.0317% (0.32 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - QD2 LEU 73 11.23 +/- 1.86 0.026% * 0.0930% (0.95 1.00 0.02 0.02) = 0.000% T QG1 ILE 56 - HG3 LYS+ 121 12.53 +/- 0.65 0.014% * 0.1035% (0.11 10.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG3 LYS+ 121 9.15 +/- 0.94 0.102% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD2 LEU 73 10.72 +/- 0.98 0.032% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% T HB2 LEU 73 - HG3 LYS+ 121 18.05 +/- 1.09 0.002% * 0.3353% (0.34 10.00 0.02 0.02) = 0.000% QD LYS+ 102 - QD2 LEU 73 12.33 +/- 1.31 0.014% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QD2 LEU 73 15.85 +/- 1.29 0.003% * 0.0949% (0.97 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HG3 LYS+ 121 12.79 +/- 1.30 0.018% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QD2 LEU 73 15.12 +/- 1.03 0.004% * 0.0596% (0.61 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QD2 LEU 73 15.99 +/- 1.01 0.003% * 0.0636% (0.65 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HG3 LYS+ 121 15.45 +/- 0.91 0.005% * 0.0301% (0.31 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD2 LEU 73 19.80 +/- 1.43 0.001% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 121 19.37 +/- 0.89 0.001% * 0.0324% (0.33 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 121 18.68 +/- 0.50 0.001% * 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 = 0.914, support = 6.16, residual support = 178.0: * O T HB3 LEU 73 - QD2 LEU 73 2.91 +/- 0.33 34.133% * 87.6263% (1.00 10.00 6.20 165.20) = 90.913% kept O T HD3 LYS+ 121 - HG3 LYS+ 121 2.58 +/- 0.29 62.070% * 4.6104% (0.05 10.00 5.98 319.44) = 8.698% kept HB VAL 42 - QD2 LEU 73 5.17 +/- 0.99 1.971% * 6.4541% (0.99 1.00 1.49 2.18) = 0.387% HG3 LYS+ 33 - QD2 LEU 73 7.07 +/- 0.97 0.200% * 0.0846% (0.97 1.00 0.02 0.02) = 0.001% HG LEU 98 - QD2 LEU 73 7.07 +/- 1.56 0.639% * 0.0218% (0.25 1.00 0.02 0.02) = 0.000% QB LEU 98 - QD2 LEU 73 6.63 +/- 1.06 0.368% * 0.0329% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD2 LEU 73 5.93 +/- 0.32 0.452% * 0.0153% (0.18 1.00 0.02 41.21) = 0.000% HG3 LYS+ 106 - HG3 LYS+ 121 9.15 +/- 0.62 0.033% * 0.0276% (0.31 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD2 LEU 73 11.94 +/- 1.60 0.010% * 0.0809% (0.92 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD2 LEU 73 11.21 +/- 0.59 0.009% * 0.0869% (0.99 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 121 - QD2 LEU 73 14.17 +/- 2.66 0.005% * 0.1352% (0.15 10.00 0.02 0.02) = 0.000% QB ALA 84 - QD2 LEU 73 10.37 +/- 0.82 0.018% * 0.0299% (0.34 1.00 0.02 0.02) = 0.000% HB VAL 42 - HG3 LYS+ 121 11.37 +/- 1.34 0.014% * 0.0296% (0.34 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD2 LEU 73 13.47 +/- 1.24 0.004% * 0.0874% (1.00 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD2 LEU 73 12.45 +/- 1.29 0.006% * 0.0567% (0.65 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 121 9.42 +/- 0.87 0.034% * 0.0052% (0.06 1.00 0.02 0.02) = 0.000% QB LEU 98 - HG3 LYS+ 121 11.03 +/- 0.91 0.013% * 0.0112% (0.13 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD2 LEU 73 13.10 +/- 1.11 0.004% * 0.0329% (0.38 1.00 0.02 0.02) = 0.000% T HB3 LEU 73 - HG3 LYS+ 121 19.28 +/- 1.17 0.000% * 0.2988% (0.34 10.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HG3 LYS+ 121 14.02 +/- 1.25 0.003% * 0.0298% (0.34 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 121 11.97 +/- 1.18 0.007% * 0.0075% (0.09 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD2 LEU 73 19.23 +/- 1.08 0.000% * 0.0859% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD2 LEU 73 14.49 +/- 0.79 0.002% * 0.0153% (0.18 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HG3 LYS+ 121 16.01 +/- 0.44 0.001% * 0.0293% (0.33 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HG3 LYS+ 121 18.09 +/- 0.87 0.001% * 0.0296% (0.34 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG3 LYS+ 121 16.35 +/- 0.51 0.001% * 0.0112% (0.13 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HG3 LYS+ 121 21.80 +/- 1.78 0.000% * 0.0288% (0.33 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG3 LYS+ 121 19.23 +/- 0.58 0.000% * 0.0102% (0.12 1.00 0.02 0.02) = 0.000% QB ALA 12 - HG3 LYS+ 121 25.30 +/- 2.25 0.000% * 0.0193% (0.22 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HG3 LYS+ 121 20.58 +/- 1.08 0.000% * 0.0052% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.82 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 = 6.2, residual support = 165.2: * O T QD1 LEU 73 - QD2 LEU 73 1.99 +/- 0.05 99.287% * 97.3141% (1.00 10.00 6.20 165.20) = 99.998% kept T QD1 LEU 104 - HG3 LYS+ 121 5.27 +/- 0.74 0.428% * 0.1879% (0.19 10.00 0.02 0.02) = 0.001% T QD1 LEU 63 - QD2 LEU 73 7.17 +/- 0.92 0.067% * 0.9731% (1.00 10.00 0.02 0.02) = 0.001% T QD1 LEU 63 - HG3 LYS+ 121 7.99 +/- 0.91 0.031% * 0.3318% (0.34 10.00 0.02 0.02) = 0.000% T QD1 LEU 104 - QD2 LEU 73 9.78 +/- 1.25 0.011% * 0.5509% (0.57 10.00 0.02 0.02) = 0.000% QD2 LEU 80 - QD2 LEU 73 7.95 +/- 0.62 0.027% * 0.0779% (0.80 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - QD2 LEU 73 7.99 +/- 1.14 0.036% * 0.0551% (0.57 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HG3 LYS+ 121 7.16 +/- 0.76 0.056% * 0.0188% (0.19 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - QD2 LEU 73 7.43 +/- 0.77 0.047% * 0.0170% (0.18 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HG3 LYS+ 121 9.73 +/- 0.54 0.008% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HG3 LYS+ 121 15.68 +/- 1.15 0.000% * 0.3318% (0.34 10.00 0.02 0.02) = 0.000% QD2 LEU 115 - QD2 LEU 73 12.59 +/- 0.95 0.002% * 0.0813% (0.84 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HG3 LYS+ 121 20.96 +/- 1.09 0.000% * 0.0266% (0.27 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HG3 LYS+ 121 18.66 +/- 1.15 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 = 173.6: * O T HB2 LYS+ 74 - HA LYS+ 74 2.57 +/- 0.18 99.823% * 99.4757% (0.64 10.00 6.31 173.63) = 100.000% kept QG2 THR 26 - HA LYS+ 74 7.85 +/- 0.28 0.138% * 0.0654% (0.42 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA LYS+ 74 11.90 +/- 0.79 0.013% * 0.0557% (0.36 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HA LYS+ 74 14.36 +/- 0.74 0.004% * 0.1114% (0.72 1.00 0.02 0.02) = 0.000% HG LEU 115 - HA LYS+ 74 15.73 +/- 1.24 0.002% * 0.0853% (0.55 1.00 0.02 0.02) = 0.000% HG LEU 67 - HA LYS+ 74 13.74 +/- 1.17 0.005% * 0.0310% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 40 - HA LYS+ 74 13.14 +/- 1.23 0.007% * 0.0218% (0.14 1.00 0.02 0.02) = 0.000% QB ALA 120 - HA LYS+ 74 17.16 +/- 0.49 0.001% * 0.0853% (0.55 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HA LYS+ 74 13.92 +/- 0.93 0.005% * 0.0218% (0.14 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA LYS+ 74 17.24 +/- 1.63 0.002% * 0.0466% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.03 A, kept. Peak 854 (1.24, 4.94, 55.14 ppm): 10 chemical-shift based assignments, quality = 0.801, support = 6.28, residual support = 173.6: * O T HG2 LYS+ 74 - HA LYS+ 74 2.48 +/- 0.37 99.812% * 99.1206% (0.80 10.00 6.28 173.63) = 100.000% kept HG13 ILE 19 - HA LYS+ 74 9.05 +/- 0.15 0.058% * 0.0915% (0.74 1.00 0.02 8.32) = 0.000% HG LEU 71 - HA LYS+ 74 11.47 +/- 1.22 0.019% * 0.0989% (0.80 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HA LYS+ 74 8.77 +/- 1.06 0.077% * 0.0196% (0.16 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HA LYS+ 74 10.97 +/- 0.41 0.018% * 0.0444% (0.36 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HA LYS+ 74 12.70 +/- 0.52 0.008% * 0.0601% (0.49 1.00 0.02 0.02) = 0.000% QB ALA 91 - HA LYS+ 74 13.10 +/- 0.38 0.006% * 0.0601% (0.49 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HA LYS+ 74 18.48 +/- 0.31 0.001% * 0.3720% (0.30 10.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA LYS+ 74 16.97 +/- 0.90 0.001% * 0.0989% (0.80 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA LYS+ 74 20.75 +/- 0.43 0.000% * 0.0338% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.02 A, kept. Peak 855 (0.98, 4.94, 55.14 ppm): 8 chemical-shift based assignments, quality = 0.785, support = 5.56, residual support = 169.4: * O T HG3 LYS+ 74 - HA LYS+ 74 3.63 +/- 0.20 71.995% * 92.4209% (0.80 10.00 5.57 173.63) = 97.134% kept HB VAL 75 - HA LYS+ 74 4.36 +/- 0.50 27.377% * 7.1698% (0.25 1.00 5.03 27.65) = 2.865% kept QD1 LEU 67 - HA LYS+ 74 10.30 +/- 1.09 0.202% * 0.0853% (0.74 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HA LYS+ 74 9.75 +/- 0.28 0.201% * 0.0635% (0.55 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HA LYS+ 74 11.20 +/- 0.64 0.089% * 0.0829% (0.72 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HA LYS+ 74 11.72 +/- 0.67 0.068% * 0.0523% (0.45 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HA LYS+ 74 12.90 +/- 0.36 0.036% * 0.0906% (0.78 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HA LYS+ 74 13.56 +/- 0.88 0.032% * 0.0347% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 5 structures by 0.48 A, kept. Peak 856 (1.64, 4.94, 55.14 ppm): 9 chemical-shift based assignments, quality = 0.801, support = 5.57, residual support = 173.6: * T HD2 LYS+ 74 - HA LYS+ 74 2.82 +/- 0.36 99.793% * 99.2156% (0.80 10.00 5.57 173.63) = 100.000% kept QB ALA 57 - HA LYS+ 74 9.72 +/- 0.30 0.075% * 0.0861% (0.69 1.00 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 74 9.38 +/- 0.59 0.090% * 0.0483% (0.39 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - HA LYS+ 74 12.23 +/- 0.61 0.020% * 0.0562% (0.45 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - HA LYS+ 74 13.47 +/- 1.09 0.016% * 0.0562% (0.45 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 74 19.62 +/- 0.31 0.001% * 0.3384% (0.27 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA LYS+ 74 17.29 +/- 0.45 0.003% * 0.0602% (0.49 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HA LYS+ 74 20.75 +/- 0.33 0.001% * 0.0829% (0.67 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HA LYS+ 74 20.69 +/- 1.26 0.001% * 0.0562% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 1 structures by 0.08 A, kept. Peak 857 (2.80, 4.94, 55.14 ppm): 5 chemical-shift based assignments, quality = 0.8, support = 0.02, residual support = 173.5: * T QE LYS+ 74 - HA LYS+ 74 3.26 +/- 0.35 97.649% * 80.3473% (0.80 10.00 0.02 173.63) = 99.919% kept HB2 PHE 72 - HA LYS+ 74 6.61 +/- 0.64 2.214% * 2.4799% (0.25 1.00 0.02 0.02) = 0.070% QB CYS 50 - HA LYS+ 74 10.86 +/- 0.37 0.087% * 8.0169% (0.80 1.00 0.02 0.02) = 0.009% HB3 ASP- 78 - HA LYS+ 74 11.93 +/- 0.45 0.046% * 3.0155% (0.30 1.00 0.02 0.02) = 0.002% HB3 ASN 69 - HA LYS+ 74 17.86 +/- 0.31 0.004% * 6.1404% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 9 structures by 0.55 A, eliminated. Peak unassigned. Peak 858 (4.94, 1.48, 36.69 ppm): 3 chemical-shift based assignments, quality = 0.641, support = 6.31, residual support = 173.6: * O T HA LYS+ 74 - HB2 LYS+ 74 2.57 +/- 0.18 99.987% * 99.8966% (0.64 10.00 6.31 173.63) = 100.000% kept HA THR 94 - HB2 LYS+ 74 12.32 +/- 0.38 0.009% * 0.0757% (0.49 1.00 0.02 0.02) = 0.000% HA MET 92 - HB2 LYS+ 74 14.47 +/- 0.73 0.004% * 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 = 173.6: * O T HG2 LYS+ 74 - HB2 LYS+ 74 2.99 +/- 0.04 99.576% * 99.1206% (0.80 10.00 5.85 173.63) = 100.000% kept HG13 ILE 19 - HB2 LYS+ 74 8.51 +/- 0.76 0.219% * 0.0915% (0.74 1.00 0.02 8.32) = 0.000% HG LEU 71 - HB2 LYS+ 74 12.15 +/- 1.50 0.031% * 0.0989% (0.80 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HB2 LYS+ 74 9.19 +/- 0.94 0.133% * 0.0196% (0.16 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HB2 LYS+ 74 13.52 +/- 0.91 0.013% * 0.0601% (0.49 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HB2 LYS+ 74 12.97 +/- 0.54 0.015% * 0.0444% (0.36 1.00 0.02 0.02) = 0.000% QB ALA 91 - HB2 LYS+ 74 14.08 +/- 0.61 0.009% * 0.0601% (0.49 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HB2 LYS+ 74 19.59 +/- 0.38 0.001% * 0.3720% (0.30 10.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HB2 LYS+ 74 18.70 +/- 0.93 0.002% * 0.0989% (0.80 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HB2 LYS+ 74 22.23 +/- 0.72 0.001% * 0.0338% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.10 A, kept. Peak 861 (0.98, 1.48, 36.69 ppm): 8 chemical-shift based assignments, quality = 0.801, support = 5.27, residual support = 173.6: * O T HG3 LYS+ 74 - HB2 LYS+ 74 2.74 +/- 0.09 98.912% * 97.9320% (0.80 10.00 5.27 173.63) = 99.999% kept T QD1 LEU 67 - HB2 LYS+ 74 10.87 +/- 1.76 0.048% * 0.9040% (0.74 10.00 0.02 0.02) = 0.000% HB VAL 75 - HB2 LYS+ 74 6.13 +/- 0.61 0.967% * 0.0302% (0.25 1.00 0.02 27.65) = 0.000% T QD2 LEU 40 - HB2 LYS+ 74 12.68 +/- 0.68 0.011% * 0.8783% (0.72 10.00 0.02 0.02) = 0.000% QD2 LEU 71 - HB2 LYS+ 74 10.01 +/- 0.74 0.046% * 0.0673% (0.55 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HB2 LYS+ 74 14.83 +/- 0.36 0.004% * 0.0960% (0.78 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HB2 LYS+ 74 13.72 +/- 0.68 0.007% * 0.0554% (0.45 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HB2 LYS+ 74 14.07 +/- 1.23 0.006% * 0.0368% (0.30 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 = 173.6: * O T HD2 LYS+ 74 - HB2 LYS+ 74 2.74 +/- 0.36 99.837% * 97.4681% (0.80 10.00 5.27 173.63) = 100.000% kept T QD LYS+ 65 - HB2 LYS+ 74 11.29 +/- 0.67 0.027% * 0.5518% (0.45 10.00 0.02 0.02) = 0.000% QB ALA 57 - HB2 LYS+ 74 9.11 +/- 0.36 0.090% * 0.0845% (0.69 1.00 0.02 0.02) = 0.000% HB VAL 83 - HB2 LYS+ 74 10.98 +/- 0.77 0.035% * 0.0474% (0.39 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 121 - HB2 LYS+ 74 18.75 +/- 0.78 0.001% * 0.5912% (0.49 10.00 0.02 0.02) = 0.000% QD LYS+ 33 - HB2 LYS+ 74 13.96 +/- 1.21 0.007% * 0.0552% (0.45 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HB2 LYS+ 74 21.98 +/- 0.46 0.000% * 0.8141% (0.67 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HB2 LYS+ 74 21.02 +/- 0.53 0.001% * 0.3325% (0.27 10.00 0.02 0.02) = 0.000% HB3 LEU 123 - HB2 LYS+ 74 21.44 +/- 1.76 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 = 173.6: * T QE LYS+ 74 - HB2 LYS+ 74 2.11 +/- 0.58 99.522% * 99.7560% (0.80 10.00 4.62 173.63) = 100.000% kept HB2 PHE 72 - HB2 LYS+ 74 7.00 +/- 0.88 0.446% * 0.0308% (0.25 1.00 0.02 0.02) = 0.000% QB CYS 50 - HB2 LYS+ 74 10.16 +/- 0.58 0.021% * 0.0995% (0.80 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HB2 LYS+ 74 11.51 +/- 0.78 0.011% * 0.0374% (0.30 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - HB2 LYS+ 74 18.27 +/- 0.97 0.001% * 0.0762% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 4.45 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 = 173.6: * O T HA LYS+ 74 - HG2 LYS+ 74 2.48 +/- 0.37 99.880% * 99.7790% (0.80 10.00 6.28 173.63) = 100.000% kept HA THR 94 - HG2 LYS+ 74 11.25 +/- 0.49 0.014% * 0.0756% (0.61 1.00 0.02 0.02) = 0.000% HA THR 94 - HG3 LYS+ 111 8.84 +/- 0.37 0.068% * 0.0081% (0.06 1.00 0.02 0.02) = 0.000% HA MET 92 - HG2 LYS+ 74 13.45 +/- 0.70 0.006% * 0.0277% (0.22 1.00 0.02 0.02) = 0.000% HA MET 92 - HG3 LYS+ 111 10.07 +/- 0.54 0.032% * 0.0030% (0.02 1.00 0.02 0.02) = 0.000% T HA LYS+ 74 - HG3 LYS+ 111 18.48 +/- 0.31 0.001% * 0.1066% (0.09 10.00 0.02 0.02) = 0.000% Distance limit 4.08 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 = 173.6: * O T HB2 LYS+ 74 - HG2 LYS+ 74 2.99 +/- 0.04 99.175% * 99.3145% (0.80 10.00 5.85 173.63) = 100.000% kept QG2 THR 26 - HG2 LYS+ 74 8.48 +/- 0.45 0.203% * 0.0653% (0.53 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG2 LYS+ 74 11.52 +/- 2.04 0.055% * 0.0556% (0.45 1.00 0.02 0.02) = 0.000% HG LEU 115 - HG3 LYS+ 111 8.62 +/- 0.63 0.194% * 0.0091% (0.07 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 111 8.06 +/- 0.57 0.292% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HG2 LYS+ 74 15.79 +/- 1.51 0.006% * 0.1112% (0.90 1.00 0.02 0.02) = 0.000% HG LEU 115 - HG2 LYS+ 74 15.76 +/- 1.48 0.005% * 0.0852% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 67 - HG2 LYS+ 74 14.39 +/- 1.95 0.013% * 0.0309% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 40 - HG2 LYS+ 74 14.59 +/- 2.07 0.011% * 0.0217% (0.18 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HG2 LYS+ 74 14.07 +/- 1.43 0.011% * 0.0217% (0.18 1.00 0.02 0.02) = 0.000% QB ALA 120 - HG2 LYS+ 74 17.59 +/- 1.28 0.003% * 0.0852% (0.69 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HG2 LYS+ 74 18.14 +/- 2.46 0.003% * 0.0465% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 111 12.93 +/- 0.29 0.015% * 0.0091% (0.07 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - HG3 LYS+ 111 19.59 +/- 0.38 0.001% * 0.1061% (0.09 10.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HG3 LYS+ 111 14.31 +/- 1.10 0.009% * 0.0050% (0.04 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HG3 LYS+ 111 22.54 +/- 0.52 0.001% * 0.0119% (0.10 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG3 LYS+ 111 21.01 +/- 0.73 0.001% * 0.0059% (0.05 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HG3 LYS+ 111 22.83 +/- 0.42 0.001% * 0.0070% (0.06 1.00 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 111 21.58 +/- 1.61 0.001% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% HG LEU 40 - HG3 LYS+ 111 20.80 +/- 0.43 0.001% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.22 A, kept. Peak 866 (1.24, 1.24, 25.23 ppm): 2 diagonal assignments: * HG2 LYS+ 74 - HG2 LYS+ 74 (1.00) kept HG3 LYS+ 111 - HG3 LYS+ 111 (0.04) kept Peak 867 (0.98, 1.24, 25.23 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 4.54, residual support = 173.6: * O T HG3 LYS+ 74 - HG2 LYS+ 74 1.75 +/- 0.00 99.821% * 99.3075% (1.00 10.00 4.54 173.63) = 100.000% kept HB VAL 75 - HG2 LYS+ 74 5.45 +/- 0.84 0.169% * 0.0307% (0.31 1.00 0.02 27.65) = 0.000% QD1 LEU 67 - HG2 LYS+ 74 10.91 +/- 1.59 0.003% * 0.0917% (0.92 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HG2 LYS+ 74 10.61 +/- 0.93 0.002% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HG2 LYS+ 74 12.47 +/- 1.44 0.001% * 0.0891% (0.90 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HG2 LYS+ 74 14.21 +/- 0.87 0.000% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HG2 LYS+ 74 13.12 +/- 0.87 0.001% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HG2 LYS+ 74 13.78 +/- 1.37 0.001% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 74 - HG3 LYS+ 111 19.44 +/- 0.51 0.000% * 0.1061% (0.11 10.00 0.02 0.02) = 0.000% QG2 ILE 103 - HG3 LYS+ 111 13.72 +/- 0.58 0.000% * 0.0104% (0.10 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HG3 LYS+ 111 12.47 +/- 0.25 0.001% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HG3 LYS+ 111 14.96 +/- 1.04 0.000% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% T QD2 LEU 71 - HG3 LYS+ 111 22.43 +/- 0.35 0.000% * 0.0729% (0.07 10.00 0.02 0.02) = 0.000% QD1 LEU 67 - HG3 LYS+ 111 16.99 +/- 1.38 0.000% * 0.0098% (0.10 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HG3 LYS+ 111 16.80 +/- 0.52 0.000% * 0.0095% (0.10 1.00 0.02 0.02) = 0.000% HB VAL 75 - HG3 LYS+ 111 18.14 +/- 0.56 0.000% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.55 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 = 0.969, support = 4.57, residual support = 178.5: * O T HD2 LYS+ 74 - HG2 LYS+ 74 2.51 +/- 0.23 71.449% * 89.4618% (1.00 10.00 4.54 173.63) = 96.565% kept O T HD3 LYS+ 111 - HG3 LYS+ 111 2.94 +/- 0.04 28.469% * 7.9861% (0.09 10.00 5.40 315.08) = 3.435% kept T QD LYS+ 65 - HG2 LYS+ 74 11.80 +/- 1.61 0.009% * 0.5065% (0.57 10.00 0.02 0.02) = 0.000% QB ALA 57 - HG2 LYS+ 74 8.83 +/- 0.47 0.040% * 0.0776% (0.87 1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG2 LYS+ 74 14.55 +/- 1.37 0.002% * 0.5065% (0.57 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 74 10.41 +/- 1.12 0.018% * 0.0435% (0.49 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG2 LYS+ 74 20.98 +/- 0.67 0.000% * 0.7472% (0.84 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG3 LYS+ 111 17.16 +/- 0.47 0.001% * 0.0956% (0.11 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG2 LYS+ 74 21.14 +/- 1.00 0.000% * 0.3052% (0.34 10.00 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 111 11.63 +/- 0.47 0.007% * 0.0083% (0.09 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 74 18.18 +/- 1.55 0.001% * 0.0543% (0.61 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 111 20.11 +/- 0.76 0.000% * 0.0541% (0.06 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 111 14.50 +/- 0.49 0.002% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG2 LYS+ 74 21.23 +/- 1.77 0.000% * 0.0506% (0.57 1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 LYS+ 111 27.95 +/- 1.25 0.000% * 0.0541% (0.06 10.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 111 19.77 +/- 0.73 0.000% * 0.0054% (0.06 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG3 LYS+ 111 28.20 +/- 0.68 0.000% * 0.0326% (0.04 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 111 21.34 +/- 0.64 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 = 173.6: * O T QE LYS+ 74 - HG2 LYS+ 74 3.09 +/- 0.51 96.826% * 99.6238% (1.00 10.00 4.54 173.63) = 99.999% kept HB2 PHE 72 - HG2 LYS+ 74 7.38 +/- 1.88 2.901% * 0.0307% (0.31 1.00 0.02 0.02) = 0.001% QB CYS 50 - HG2 LYS+ 74 9.69 +/- 0.68 0.154% * 0.0994% (1.00 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HG2 LYS+ 74 11.10 +/- 1.96 0.093% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% T QE LYS+ 74 - HG3 LYS+ 111 16.23 +/- 0.80 0.006% * 0.1065% (0.11 10.00 0.02 0.02) = 0.000% HB3 ASN 69 - HG2 LYS+ 74 18.73 +/- 1.53 0.003% * 0.0761% (0.76 1.00 0.02 0.02) = 0.000% QB CYS 50 - HG3 LYS+ 111 13.96 +/- 0.42 0.015% * 0.0106% (0.11 1.00 0.02 0.02) = 0.000% HB2 PHE 72 - HG3 LYS+ 111 20.58 +/- 0.84 0.002% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HG3 LYS+ 111 21.73 +/- 0.97 0.001% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - HG3 LYS+ 111 28.17 +/- 0.63 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 = 173.6: * O T HA LYS+ 74 - HG3 LYS+ 74 3.63 +/- 0.20 99.908% * 99.8966% (0.80 10.00 5.57 173.63) = 100.000% kept HA THR 94 - HG3 LYS+ 74 12.51 +/- 0.38 0.061% * 0.0757% (0.61 1.00 0.02 0.02) = 0.000% HA MET 92 - HG3 LYS+ 74 14.22 +/- 0.65 0.031% * 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 = 173.6: * O T HB2 LYS+ 74 - HG3 LYS+ 74 2.74 +/- 0.09 99.821% * 98.5261% (0.80 10.00 5.27 173.63) = 100.000% kept QG2 THR 26 - HG3 LYS+ 74 8.66 +/- 0.39 0.106% * 0.0647% (0.53 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG3 LYS+ 74 10.81 +/- 1.91 0.049% * 0.0552% (0.45 1.00 0.02 0.02) = 0.000% T HG LEU 115 - HG3 LYS+ 74 16.24 +/- 1.41 0.003% * 0.8452% (0.69 10.00 0.02 0.02) = 0.000% T HG LEU 40 - HG3 LYS+ 74 15.50 +/- 1.84 0.005% * 0.2155% (0.18 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - HG3 LYS+ 74 16.61 +/- 1.34 0.002% * 0.1103% (0.90 1.00 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 74 14.59 +/- 1.93 0.007% * 0.0307% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 74 18.05 +/- 1.15 0.001% * 0.0845% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 74 14.70 +/- 1.36 0.005% * 0.0215% (0.18 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HG3 LYS+ 74 19.05 +/- 2.18 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 = 173.6: * O T HG2 LYS+ 74 - HG3 LYS+ 74 1.75 +/- 0.00 99.985% * 99.1206% (1.00 10.00 4.54 173.63) = 100.000% kept HG13 ILE 19 - HG3 LYS+ 74 9.15 +/- 0.69 0.006% * 0.0915% (0.92 1.00 0.02 8.32) = 0.000% QG2 ILE 56 - HG3 LYS+ 74 8.92 +/- 1.17 0.007% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 71 - HG3 LYS+ 74 13.08 +/- 1.44 0.001% * 0.0989% (1.00 1.00 0.02 0.02) = 0.000% QB ALA 91 - HG3 LYS+ 74 14.05 +/- 0.78 0.000% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HG3 LYS+ 74 14.23 +/- 1.04 0.000% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HG3 LYS+ 74 13.53 +/- 0.64 0.000% * 0.0444% (0.45 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HG3 LYS+ 74 19.44 +/- 0.51 0.000% * 0.3720% (0.38 10.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HG3 LYS+ 74 19.55 +/- 1.71 0.000% * 0.0989% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HG3 LYS+ 74 23.27 +/- 0.92 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 = 173.6: * O T HD2 LYS+ 74 - HG3 LYS+ 74 2.99 +/- 0.11 99.674% * 99.2156% (1.00 10.00 4.00 173.63) = 100.000% kept QB ALA 57 - HG3 LYS+ 74 8.43 +/- 0.51 0.219% * 0.0861% (0.87 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - HG3 LYS+ 74 10.99 +/- 1.55 0.062% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 74 11.73 +/- 1.05 0.033% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - HG3 LYS+ 74 14.81 +/- 1.48 0.008% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG3 LYS+ 74 21.96 +/- 0.89 0.001% * 0.3384% (0.34 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 74 19.07 +/- 1.32 0.002% * 0.0602% (0.61 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HG3 LYS+ 74 21.89 +/- 0.54 0.001% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 74 21.58 +/- 1.64 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 = 173.6: * O T QE LYS+ 74 - HG3 LYS+ 74 2.73 +/- 0.30 99.346% * 99.7560% (1.00 10.00 4.00 173.63) = 100.000% kept HB2 PHE 72 - HG3 LYS+ 74 7.61 +/- 1.56 0.534% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% QB CYS 50 - HG3 LYS+ 74 9.41 +/- 0.68 0.080% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HG3 LYS+ 74 11.27 +/- 1.72 0.039% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - HG3 LYS+ 74 18.82 +/- 1.36 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 = 173.6: * T HA LYS+ 74 - HD2 LYS+ 74 2.82 +/- 0.36 99.926% * 99.6012% (0.80 10.00 5.57 173.63) = 100.000% kept HA THR 94 - HD2 LYS+ 74 10.09 +/- 0.64 0.054% * 0.0754% (0.61 1.00 0.02 0.02) = 0.000% HA MET 92 - HD2 LYS+ 74 12.21 +/- 0.64 0.018% * 0.0277% (0.22 1.00 0.02 0.02) = 0.000% T HA LYS+ 74 - QD LYS+ 38 19.62 +/- 0.31 0.001% * 0.2184% (0.18 10.00 0.02 0.02) = 0.000% HA THR 94 - QD LYS+ 38 22.69 +/- 0.40 0.000% * 0.0165% (0.13 1.00 0.02 0.02) = 0.000% T HA MET 92 - QD LYS+ 38 28.63 +/- 0.52 0.000% * 0.0607% (0.05 10.00 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 = 173.6: * O T HB2 LYS+ 74 - HD2 LYS+ 74 2.74 +/- 0.36 99.749% * 98.0482% (0.80 10.00 5.27 173.63) = 100.000% kept T HG2 LYS+ 65 - HD2 LYS+ 74 11.15 +/- 0.86 0.029% * 0.5490% (0.45 10.00 0.02 0.02) = 0.000% QG2 THR 26 - HD2 LYS+ 74 9.62 +/- 0.36 0.070% * 0.0644% (0.53 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - QD LYS+ 38 9.71 +/- 0.50 0.065% * 0.0241% (0.20 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HD2 LYS+ 74 17.41 +/- 1.59 0.002% * 0.4596% (0.38 10.00 0.02 0.02) = 0.000% HG LEU 115 - HD2 LYS+ 74 14.40 +/- 1.28 0.007% * 0.0841% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HD2 LYS+ 74 15.99 +/- 0.77 0.003% * 0.1098% (0.90 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HD2 LYS+ 74 12.71 +/- 0.91 0.014% * 0.0214% (0.18 1.00 0.02 0.02) = 0.000% HG LEU 67 - HD2 LYS+ 74 14.36 +/- 1.07 0.007% * 0.0305% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 120 - HD2 LYS+ 74 16.81 +/- 0.50 0.002% * 0.0841% (0.69 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QD LYS+ 38 18.18 +/- 1.59 0.002% * 0.1008% (0.08 10.00 0.02 0.02) = 0.000% HG LEU 40 - QD LYS+ 38 10.87 +/- 0.47 0.033% * 0.0047% (0.04 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - QD LYS+ 38 21.02 +/- 0.53 0.001% * 0.2150% (0.18 10.00 0.02 0.02) = 0.000% HG LEU 40 - HD2 LYS+ 74 14.67 +/- 1.04 0.006% * 0.0214% (0.18 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - QD LYS+ 38 21.77 +/- 0.79 0.001% * 0.1204% (0.10 10.00 0.02 0.02) = 0.000% QG2 THR 26 - QD LYS+ 38 15.70 +/- 0.26 0.004% * 0.0141% (0.12 1.00 0.02 0.02) = 0.000% HG LEU 67 - QD LYS+ 38 15.57 +/- 1.23 0.004% * 0.0067% (0.05 1.00 0.02 0.02) = 0.000% QB ALA 120 - QD LYS+ 38 18.23 +/- 0.49 0.001% * 0.0184% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 115 - QD LYS+ 38 24.84 +/- 0.95 0.000% * 0.0184% (0.15 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QD LYS+ 38 23.68 +/- 0.69 0.000% * 0.0047% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 3 structures by 0.41 A, kept. Peak 878 (1.24, 1.64, 30.09 ppm): 20 chemical-shift based assignments, quality = 0.919, support = 4.62, residual support = 176.7: * O T HG2 LYS+ 74 - HD2 LYS+ 74 2.51 +/- 0.23 43.607% * 90.7641% (1.00 10.00 4.54 173.63) = 91.213% kept O T HG3 LYS+ 38 - QD LYS+ 38 2.39 +/- 0.14 56.160% * 6.7893% (0.07 10.00 5.44 208.43) = 8.787% kept T HG3 LYS+ 99 - QD LYS+ 38 7.80 +/- 0.48 0.050% * 0.1986% (0.22 10.00 0.02 0.02) = 0.000% QG2 ILE 56 - HD2 LYS+ 74 7.18 +/- 1.09 0.089% * 0.0180% (0.20 1.00 0.02 0.02) = 0.000% QG2 THR 39 - QD LYS+ 38 7.33 +/- 0.31 0.069% * 0.0121% (0.13 1.00 0.02 15.95) = 0.000% HG13 ILE 19 - HD2 LYS+ 74 10.61 +/- 0.50 0.008% * 0.0838% (0.92 1.00 0.02 8.32) = 0.000% T HG3 LYS+ 99 - HD2 LYS+ 74 18.74 +/- 0.92 0.000% * 0.9056% (1.00 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - HD2 LYS+ 74 11.62 +/- 0.82 0.004% * 0.0407% (0.45 1.00 0.02 0.02) = 0.000% HG LEU 71 - HD2 LYS+ 74 13.63 +/- 1.25 0.002% * 0.0906% (1.00 1.00 0.02 0.02) = 0.000% QB ALA 91 - HD2 LYS+ 74 12.46 +/- 0.61 0.003% * 0.0551% (0.61 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HD2 LYS+ 74 17.16 +/- 0.47 0.000% * 0.3406% (0.38 10.00 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 38 11.84 +/- 0.94 0.004% * 0.0199% (0.22 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HD2 LYS+ 74 14.28 +/- 0.44 0.001% * 0.0551% (0.61 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 38 21.14 +/- 1.00 0.000% * 0.1990% (0.22 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HD2 LYS+ 74 23.12 +/- 0.45 0.000% * 0.3096% (0.34 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 38 17.30 +/- 1.12 0.000% * 0.0184% (0.20 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 38 28.20 +/- 0.68 0.000% * 0.0747% (0.08 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 38 21.51 +/- 0.49 0.000% * 0.0089% (0.10 1.00 0.02 0.02) = 0.000% QB ALA 91 - QD LYS+ 38 23.86 +/- 0.75 0.000% * 0.0121% (0.13 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - QD LYS+ 38 20.86 +/- 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 = 173.6: * O T HG3 LYS+ 74 - HD2 LYS+ 74 2.99 +/- 0.11 97.083% * 99.2094% (1.00 10.00 4.00 173.63) = 99.999% kept HB VAL 75 - HD2 LYS+ 74 5.73 +/- 0.54 2.493% * 0.0306% (0.31 1.00 0.02 27.65) = 0.001% QD1 LEU 67 - HD2 LYS+ 74 10.90 +/- 1.02 0.052% * 0.0916% (0.92 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - QD LYS+ 38 8.76 +/- 0.47 0.164% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HD2 LYS+ 74 11.35 +/- 0.43 0.034% * 0.0681% (0.69 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HD2 LYS+ 74 12.51 +/- 0.57 0.019% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HD2 LYS+ 74 13.96 +/- 0.60 0.010% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HD2 LYS+ 74 13.08 +/- 0.98 0.017% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - QD LYS+ 38 10.77 +/- 0.45 0.046% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HD2 LYS+ 74 13.00 +/- 0.81 0.016% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - QD LYS+ 38 12.46 +/- 0.51 0.019% * 0.0213% (0.21 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - QD LYS+ 38 12.73 +/- 0.79 0.017% * 0.0201% (0.20 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - QD LYS+ 38 11.95 +/- 0.88 0.027% * 0.0123% (0.12 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 74 - QD LYS+ 38 21.96 +/- 0.89 0.001% * 0.2176% (0.22 10.00 0.02 0.02) = 0.000% QG2 ILE 119 - QD LYS+ 38 17.87 +/- 0.67 0.002% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% HB VAL 75 - QD LYS+ 38 20.29 +/- 0.47 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 = 173.6: * O T QE LYS+ 74 - HD2 LYS+ 74 2.28 +/- 0.08 99.873% * 99.4851% (1.00 10.00 4.00 173.63) = 100.000% kept QB CYS 50 - HD2 LYS+ 74 8.63 +/- 0.42 0.035% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HB2 PHE 72 - HD2 LYS+ 74 7.76 +/- 0.85 0.079% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HD2 LYS+ 74 11.20 +/- 0.68 0.008% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - QD LYS+ 38 12.77 +/- 0.81 0.004% * 0.0167% (0.17 1.00 0.02 0.02) = 0.000% T QE LYS+ 74 - QD LYS+ 38 19.84 +/- 0.60 0.000% * 0.2182% (0.22 10.00 0.02 0.02) = 0.000% HB3 ASN 69 - HD2 LYS+ 74 19.11 +/- 0.49 0.000% * 0.0760% (0.76 1.00 0.02 0.02) = 0.000% HB2 PHE 72 - QD LYS+ 38 16.48 +/- 0.45 0.001% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% QB CYS 50 - QD LYS+ 38 26.77 +/- 0.33 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - QD LYS+ 38 28.82 +/- 0.40 0.000% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 4.08 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 = 173.6: * T HA LYS+ 74 - QE LYS+ 74 3.26 +/- 0.35 99.818% * 99.8966% (0.80 10.00 4.93 173.63) = 100.000% kept HA THR 94 - QE LYS+ 74 10.08 +/- 0.97 0.120% * 0.0757% (0.61 1.00 0.02 0.02) = 0.000% HA MET 92 - QE LYS+ 74 11.52 +/- 1.05 0.062% * 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 = 173.6: * T HB2 LYS+ 74 - QE LYS+ 74 2.11 +/- 0.58 99.880% * 99.4757% (0.80 10.00 4.62 173.63) = 100.000% kept QG2 THR 26 - QE LYS+ 74 8.33 +/- 0.36 0.071% * 0.0654% (0.53 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QE LYS+ 74 9.85 +/- 1.33 0.016% * 0.0557% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - QE LYS+ 74 14.93 +/- 1.07 0.003% * 0.1114% (0.90 1.00 0.02 0.02) = 0.000% HG LEU 115 - QE LYS+ 74 13.64 +/- 1.45 0.004% * 0.0853% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QE LYS+ 74 12.24 +/- 1.11 0.012% * 0.0218% (0.18 1.00 0.02 0.02) = 0.000% QB ALA 120 - QE LYS+ 74 15.67 +/- 0.94 0.002% * 0.0853% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 67 - QE LYS+ 74 13.20 +/- 1.84 0.004% * 0.0310% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 40 - QE LYS+ 74 13.82 +/- 1.28 0.005% * 0.0218% (0.18 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QE LYS+ 74 16.46 +/- 1.17 0.002% * 0.0466% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.04 A, kept. Peak 884 (1.24, 2.80, 41.81 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.54, residual support = 173.6: * O T HG2 LYS+ 74 - QE LYS+ 74 3.09 +/- 0.51 98.553% * 99.1206% (1.00 10.00 4.54 173.63) = 99.999% kept HG13 ILE 19 - QE LYS+ 74 9.14 +/- 0.98 0.315% * 0.0915% (0.92 1.00 0.02 8.32) = 0.000% QG2 ILE 56 - QE LYS+ 74 7.06 +/- 1.00 0.958% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 71 - QE LYS+ 74 12.32 +/- 1.34 0.048% * 0.0989% (1.00 1.00 0.02 0.02) = 0.000% QB ALA 91 - QE LYS+ 74 11.68 +/- 0.91 0.042% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - QE LYS+ 74 11.27 +/- 1.13 0.050% * 0.0444% (0.45 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QE LYS+ 74 16.23 +/- 0.80 0.006% * 0.3720% (0.38 10.00 0.02 0.02) = 0.000% QG2 THR 39 - QE LYS+ 74 13.04 +/- 0.83 0.025% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - QE LYS+ 74 17.47 +/- 0.95 0.004% * 0.0989% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - QE LYS+ 74 21.13 +/- 0.73 0.001% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.01 A, kept. Peak 885 (0.98, 2.80, 41.81 ppm): 8 chemical-shift based assignments, quality = 0.997, support = 3.99, residual support = 173.1: * O T HG3 LYS+ 74 - QE LYS+ 74 2.73 +/- 0.30 94.916% * 93.9553% (1.00 10.00 4.00 173.63) = 99.690% kept HB VAL 75 - QE LYS+ 74 5.73 +/- 1.15 4.922% * 5.6287% (0.31 1.00 3.88 27.65) = 0.310% QD1 LEU 67 - QE LYS+ 74 10.11 +/- 1.59 0.055% * 0.0867% (0.92 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - QE LYS+ 74 10.13 +/- 0.78 0.048% * 0.0645% (0.69 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - QE LYS+ 74 11.84 +/- 0.78 0.019% * 0.0843% (0.90 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - QE LYS+ 74 13.36 +/- 0.69 0.009% * 0.0921% (0.98 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - QE LYS+ 74 12.51 +/- 0.88 0.015% * 0.0532% (0.57 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - QE LYS+ 74 12.16 +/- 1.10 0.015% * 0.0353% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 886 (1.64, 2.80, 41.81 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 173.6: * O T HD2 LYS+ 74 - QE LYS+ 74 2.28 +/- 0.08 99.817% * 99.2156% (1.00 10.00 4.00 173.63) = 100.000% kept QB ALA 57 - QE LYS+ 74 6.92 +/- 0.39 0.145% * 0.0861% (0.87 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - QE LYS+ 74 10.01 +/- 1.24 0.020% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 74 10.30 +/- 1.00 0.014% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - QE LYS+ 74 13.95 +/- 1.07 0.002% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - QE LYS+ 74 19.84 +/- 0.60 0.000% * 0.3384% (0.34 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 74 16.50 +/- 0.94 0.001% * 0.0602% (0.61 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - QE LYS+ 74 18.43 +/- 0.84 0.000% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - QE LYS+ 74 18.99 +/- 1.54 0.000% * 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 = 83.0: * O T HB VAL 75 - HA VAL 75 2.92 +/- 0.15 97.418% * 99.3939% (1.00 10.00 3.44 82.99) = 99.999% kept HG3 LYS+ 74 - HA VAL 75 5.83 +/- 0.92 2.547% * 0.0307% (0.31 1.00 0.02 27.65) = 0.001% T QD1 ILE 119 - HA VAL 75 15.20 +/- 0.67 0.005% * 0.4086% (0.41 10.00 0.02 0.02) = 0.000% QD1 LEU 67 - HA VAL 75 13.69 +/- 1.15 0.011% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HA VAL 75 13.78 +/- 0.63 0.010% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HA VAL 75 14.23 +/- 0.33 0.008% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HA VAL 75 18.30 +/- 0.16 0.002% * 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 = 83.0: * O T QG1 VAL 75 - HA VAL 75 2.73 +/- 0.20 99.996% * 99.9055% (1.00 10.00 4.00 82.99) = 100.000% kept QD1 LEU 115 - HA VAL 75 14.98 +/- 0.69 0.004% * 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 = 83.0: * O T QG2 VAL 75 - HA VAL 75 2.20 +/- 0.08 99.989% * 99.9036% (1.00 10.00 4.00 82.99) = 100.000% kept QG2 VAL 42 - HA VAL 75 10.67 +/- 1.23 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 = 83.0: * O T HA VAL 75 - HB VAL 75 2.92 +/- 0.15 99.971% * 99.7003% (1.00 10.00 3.44 82.99) = 100.000% kept HD3 PRO 58 - HB VAL 75 15.14 +/- 0.41 0.006% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% T HA ILE 119 - HB VAL 75 17.00 +/- 0.59 0.003% * 0.1746% (0.18 10.00 0.02 0.02) = 0.000% HA ALA 61 - HB VAL 75 12.67 +/- 0.60 0.017% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - HB VAL 75 15.99 +/- 0.42 0.004% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.81 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 = 83.0: * O T QG1 VAL 75 - HB VAL 75 2.13 +/- 0.01 99.998% * 99.9055% (1.00 10.00 3.44 82.99) = 100.000% kept QD1 LEU 115 - HB VAL 75 13.66 +/- 0.75 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 = 83.0: * O T QG2 VAL 75 - HB VAL 75 2.12 +/- 0.01 99.980% * 99.0442% (1.00 10.00 3.31 82.99) = 100.000% kept T QG2 VAL 42 - HB VAL 75 9.43 +/- 1.17 0.020% * 0.9558% (0.97 10.00 0.02 0.02) = 0.000% Distance limit 2.86 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 = 83.0: * O T HA VAL 75 - QG1 VAL 75 2.73 +/- 0.20 99.949% * 99.6578% (1.00 10.00 4.00 82.99) = 100.000% kept T HA ALA 61 - QG1 VAL 75 11.86 +/- 0.83 0.024% * 0.2219% (0.22 10.00 0.02 0.02) = 0.000% HD3 PRO 58 - QG1 VAL 75 13.47 +/- 0.91 0.011% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - QG1 VAL 75 12.80 +/- 0.32 0.010% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HA ILE 119 - QG1 VAL 75 15.42 +/- 1.16 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 = 83.0: * O T HB VAL 75 - QG1 VAL 75 2.13 +/- 0.01 99.841% * 99.7607% (1.00 10.00 3.44 82.99) = 100.000% kept HG3 LYS+ 74 - QG1 VAL 75 6.71 +/- 0.80 0.138% * 0.0308% (0.31 1.00 0.02 27.65) = 0.000% QG2 ILE 103 - QG1 VAL 75 10.52 +/- 0.51 0.007% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - QG1 VAL 75 11.31 +/- 0.87 0.005% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - QG1 VAL 75 12.02 +/- 0.98 0.004% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - QG1 VAL 75 12.62 +/- 1.02 0.003% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - QG1 VAL 75 14.39 +/- 0.74 0.001% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.97 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 = 83.0: * O T QG2 VAL 75 - QG1 VAL 75 2.09 +/- 0.02 99.974% * 99.9036% (1.00 10.00 4.00 82.99) = 100.000% kept QG2 VAL 42 - QG1 VAL 75 9.01 +/- 1.12 0.026% * 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 = 83.0: * O T HA VAL 75 - QG2 VAL 75 2.20 +/- 0.08 99.990% * 99.8572% (1.00 10.00 4.00 82.99) = 100.000% kept HD3 PRO 58 - QG2 VAL 75 14.20 +/- 0.46 0.002% * 0.0896% (0.90 1.00 0.02 0.02) = 0.000% HA ALA 61 - QG2 VAL 75 11.29 +/- 0.45 0.006% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HA ILE 119 - QG2 VAL 75 15.09 +/- 0.56 0.001% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - QG2 VAL 75 14.97 +/- 0.25 0.001% * 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 = 83.0: * O T HB VAL 75 - QG2 VAL 75 2.12 +/- 0.01 99.798% * 99.7607% (1.00 10.00 3.31 82.99) = 100.000% kept HG3 LYS+ 74 - QG2 VAL 75 6.23 +/- 0.46 0.175% * 0.0308% (0.31 1.00 0.02 27.65) = 0.000% QD2 LEU 40 - QG2 VAL 75 10.18 +/- 0.56 0.009% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - QG2 VAL 75 10.90 +/- 0.83 0.006% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - QG2 VAL 75 10.28 +/- 0.36 0.008% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - QG2 VAL 75 12.66 +/- 0.60 0.002% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - QG2 VAL 75 13.63 +/- 0.25 0.001% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 902 (0.44, 0.13, 21.81 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 83.0: * O T QG1 VAL 75 - QG2 VAL 75 2.09 +/- 0.02 99.998% * 99.9055% (1.00 10.00 4.00 82.99) = 100.000% kept QD1 LEU 115 - QG2 VAL 75 12.70 +/- 0.67 0.002% * 0.0945% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 903 (0.13, 0.13, 21.81 ppm): 1 diagonal assignment: * QG2 VAL 75 - QG2 VAL 75 (1.00) kept Peak 904 (5.02, 5.02, 52.40 ppm): 2 diagonal assignments: * HA ASP- 76 - HA ASP- 76 (1.00) kept HA LEU 67 - HA LEU 67 (0.04) kept Peak 905 (2.90, 5.02, 52.40 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 2.91, residual support = 36.0: * O T HB2 ASP- 76 - HA ASP- 76 2.99 +/- 0.06 94.114% * 99.1090% (1.00 10.00 2.91 36.03) = 99.997% kept HB2 ASP- 78 - HA ASP- 76 5.31 +/- 0.36 3.291% * 0.0720% (0.73 1.00 0.02 5.12) = 0.003% T QE LYS+ 66 - HA LEU 67 7.06 +/- 0.92 1.014% * 0.0362% (0.04 10.00 0.02 10.31) = 0.000% HB2 ASN 69 - HA LEU 67 6.55 +/- 1.13 1.559% * 0.0159% (0.16 1.00 0.02 3.05) = 0.000% T QE LYS+ 33 - HA LEU 67 14.43 +/- 2.30 0.014% * 0.0362% (0.04 10.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HA ASP- 76 18.64 +/- 1.20 0.002% * 0.2207% (0.22 10.00 0.02 0.02) = 0.000% T QE LYS+ 66 - HA ASP- 76 20.04 +/- 1.22 0.001% * 0.2207% (0.22 10.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HA LEU 67 22.58 +/- 0.84 0.001% * 0.1626% (0.16 10.00 0.02 0.02) = 0.000% HB2 ASN 28 - HA ASP- 76 16.77 +/- 0.37 0.003% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HA ASP- 76 24.19 +/- 0.41 0.000% * 0.0971% (0.98 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA LEU 67 26.12 +/- 0.78 0.000% * 0.0118% (0.12 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HA LEU 67 22.85 +/- 0.79 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 = 2.97, residual support = 36.0: * O T HB3 ASP- 76 - HA ASP- 76 2.59 +/- 0.20 99.663% * 99.2676% (0.87 10.00 2.97 36.03) = 100.000% kept QG GLN 90 - HA ASP- 76 7.85 +/- 1.79 0.277% * 0.0155% (0.14 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA ASP- 76 12.97 +/- 0.90 0.009% * 0.0993% (0.87 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HA ASP- 76 12.06 +/- 0.30 0.011% * 0.0390% (0.34 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA LEU 67 11.02 +/- 1.11 0.024% * 0.0070% (0.06 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA ASP- 76 16.40 +/- 0.68 0.002% * 0.0875% (0.76 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA LEU 67 13.75 +/- 0.76 0.005% * 0.0150% (0.13 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA ASP- 76 19.18 +/- 0.36 0.001% * 0.1134% (0.99 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA LEU 67 14.55 +/- 0.87 0.004% * 0.0186% (0.16 1.00 0.02 0.02) = 0.000% T HB3 ASP- 76 - HA LEU 67 22.44 +/- 1.35 0.000% * 0.1629% (0.14 10.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA ASP- 76 18.24 +/- 0.91 0.001% * 0.0430% (0.38 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HA LEU 67 14.99 +/- 0.78 0.003% * 0.0064% (0.06 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA ASP- 76 24.74 +/- 0.58 0.000% * 0.0916% (0.80 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA LEU 67 21.03 +/- 0.91 0.000% * 0.0143% (0.13 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA LEU 67 25.76 +/- 0.88 0.000% * 0.0163% (0.14 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA LEU 67 23.46 +/- 0.55 0.000% * 0.0025% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 907 (5.02, 2.90, 42.19 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.91, residual support = 36.0: * O T HA ASP- 76 - HB2 ASP- 76 2.99 +/- 0.06 98.898% * 99.3094% (1.00 10.00 2.91 36.03) = 99.999% kept T HA LEU 67 - QE LYS+ 66 7.06 +/- 0.92 1.084% * 0.0515% (0.05 10.00 0.02 10.31) = 0.001% T HA LEU 67 - QE LYS+ 33 14.43 +/- 2.30 0.014% * 0.0369% (0.04 10.00 0.02 0.02) = 0.000% T HA ASP- 76 - QE LYS+ 33 18.64 +/- 1.20 0.002% * 0.1481% (0.15 10.00 0.02 0.02) = 0.000% T HA ASP- 76 - QE LYS+ 66 20.04 +/- 1.22 0.001% * 0.2065% (0.21 10.00 0.02 0.02) = 0.000% T HA LEU 67 - HB2 ASP- 76 22.58 +/- 0.84 0.001% * 0.2476% (0.25 10.00 0.02 0.02) = 0.000% Distance limit 3.39 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 = 2.88, residual support = 36.0: * O T HB3 ASP- 76 - HB2 ASP- 76 1.75 +/- 0.00 99.855% * 98.9845% (0.87 10.00 2.88 36.03) = 100.000% kept HB2 GLU- 29 - QE LYS+ 33 7.53 +/- 1.78 0.059% * 0.0130% (0.11 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - QE LYS+ 66 7.16 +/- 1.34 0.070% * 0.0089% (0.08 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB2 ASP- 76 8.96 +/- 2.10 0.012% * 0.0154% (0.14 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 ASP- 76 15.05 +/- 0.97 0.000% * 0.0872% (0.76 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB2 ASP- 76 15.52 +/- 1.00 0.000% * 0.0990% (0.87 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - QE LYS+ 33 12.00 +/- 1.37 0.001% * 0.0136% (0.12 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HB2 ASP- 76 13.84 +/- 0.37 0.000% * 0.0389% (0.34 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - QE LYS+ 66 13.47 +/- 1.16 0.001% * 0.0235% (0.21 1.00 0.02 0.02) = 0.000% T HB3 ASP- 76 - QE LYS+ 33 18.80 +/- 1.29 0.000% * 0.1476% (0.13 10.00 0.02 0.02) = 0.000% T HB3 ASP- 76 - QE LYS+ 66 21.43 +/- 1.42 0.000% * 0.2058% (0.18 10.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HB2 ASP- 76 21.59 +/- 0.35 0.000% * 0.1131% (0.99 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - QE LYS+ 66 17.98 +/- 1.15 0.000% * 0.0190% (0.17 1.00 0.02 0.02) = 0.000% HB2 MET 96 - QE LYS+ 33 14.95 +/- 1.01 0.000% * 0.0058% (0.05 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 ASP- 76 20.79 +/- 0.88 0.000% * 0.0428% (0.38 1.00 0.02 0.02) = 0.000% HB2 MET 96 - QE LYS+ 66 16.12 +/- 0.69 0.000% * 0.0081% (0.07 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HB2 ASP- 76 25.73 +/- 0.67 0.000% * 0.0914% (0.80 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - QE LYS+ 33 20.31 +/- 1.31 0.000% * 0.0169% (0.15 1.00 0.02 0.02) = 0.000% HG3 MET 92 - QE LYS+ 66 21.55 +/- 1.25 0.000% * 0.0206% (0.18 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - QE LYS+ 66 24.13 +/- 0.71 0.000% * 0.0181% (0.16 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - QE LYS+ 33 21.00 +/- 1.83 0.000% * 0.0064% (0.06 1.00 0.02 0.02) = 0.000% HG3 MET 92 - QE LYS+ 33 27.31 +/- 1.16 0.000% * 0.0148% (0.13 1.00 0.02 0.02) = 0.000% QG GLN 90 - QE LYS+ 33 20.60 +/- 1.41 0.000% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% QG GLN 90 - QE LYS+ 66 21.73 +/- 1.05 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 = 2.97, residual support = 36.0: * O T HA ASP- 76 - HB3 ASP- 76 2.59 +/- 0.20 100.000% * 99.7513% (0.87 10.00 2.97 36.03) = 100.000% kept T HA LEU 67 - HB3 ASP- 76 22.44 +/- 1.35 0.000% * 0.2487% (0.22 10.00 0.02 0.02) = 0.000% Distance limit 3.23 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 = 2.88, residual support = 36.0: * O T HB2 ASP- 76 - HB3 ASP- 76 1.75 +/- 0.00 97.910% * 99.3726% (0.87 10.00 2.88 36.03) = 99.998% kept HB2 ASP- 78 - HB3 ASP- 76 3.89 +/- 0.86 2.089% * 0.0722% (0.63 1.00 0.02 5.12) = 0.002% T QE LYS+ 33 - HB3 ASP- 76 18.80 +/- 1.29 0.000% * 0.2212% (0.19 10.00 0.02 0.02) = 0.000% T QE LYS+ 66 - HB3 ASP- 76 21.43 +/- 1.42 0.000% * 0.2212% (0.19 10.00 0.02 0.02) = 0.000% HB2 ASN 28 - HB3 ASP- 76 16.71 +/- 0.56 0.000% * 0.0153% (0.13 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HB3 ASP- 76 25.17 +/- 0.84 0.000% * 0.0974% (0.85 1.00 0.02 0.02) = 0.000% Distance limit 2.42 A violated in 0 structures by 0.00 A, kept. Peak 912 (2.24, 2.24, 42.19 ppm): 1 diagonal assignment: * HB3 ASP- 76 - HB3 ASP- 76 (0.75) kept Peak 913 (3.58, 3.58, 65.17 ppm): 1 diagonal assignment: * HA THR 77 - HA THR 77 (1.00) kept Peak 914 (4.28, 3.58, 65.17 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 37.7: * O T HB THR 77 - HA THR 77 2.54 +/- 0.03 99.332% * 99.3000% (1.00 10.00 3.00 37.66) = 100.000% kept HA GLU- 79 - HA THR 77 6.11 +/- 0.24 0.537% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% HA SER 85 - HA THR 77 8.42 +/- 0.63 0.084% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HA THR 77 10.15 +/- 0.30 0.025% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HA THR 77 11.25 +/- 0.54 0.014% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HA THR 77 14.52 +/- 0.58 0.003% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% HA ALA 57 - HA THR 77 14.03 +/- 0.51 0.004% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HA ILE 103 - HA THR 77 18.42 +/- 0.42 0.001% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% HA THR 39 - HA THR 77 24.45 +/- 0.26 0.000% * 0.0602% (0.61 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HA THR 77 24.93 +/- 1.02 0.000% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% HA MET 11 - HA THR 77 32.44 +/- 1.99 0.000% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% HA ALA 12 - HA THR 77 30.32 +/- 1.07 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 = 37.7: * O T QG2 THR 77 - HA THR 77 2.42 +/- 0.04 99.949% * 99.7982% (1.00 10.00 3.00 37.66) = 100.000% kept QB ALA 88 - HA THR 77 9.31 +/- 0.35 0.032% * 0.0799% (0.80 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HA THR 77 10.27 +/- 0.40 0.018% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA THR 77 18.61 +/- 0.68 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA THR 77 24.19 +/- 0.50 0.000% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA THR 77 26.54 +/- 0.56 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 = 37.7: * O T HA THR 77 - HB THR 77 2.54 +/- 0.03 99.969% * 99.9104% (1.00 10.00 3.00 37.66) = 100.000% kept HD2 PRO 93 - HB THR 77 10.29 +/- 0.74 0.027% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HB2 TRP 27 - HB THR 77 13.95 +/- 0.46 0.004% * 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 = 2.81, residual support = 37.7: * O T QG2 THR 77 - HB THR 77 2.17 +/- 0.01 99.977% * 99.5496% (1.00 10.00 2.81 37.66) = 100.000% kept QB ALA 88 - HB THR 77 9.10 +/- 0.48 0.019% * 0.0797% (0.80 1.00 0.02 0.02) = 0.000% T QG2 THR 23 - HB THR 77 12.15 +/- 0.37 0.003% * 0.2768% (0.28 10.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB THR 77 17.55 +/- 0.63 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB THR 77 25.73 +/- 0.56 0.000% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB THR 77 28.61 +/- 0.64 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 = 37.7: * O T HA THR 77 - QG2 THR 77 2.42 +/- 0.04 99.824% * 99.9104% (1.00 10.00 3.00 37.66) = 100.000% kept HD2 PRO 93 - QG2 THR 77 7.26 +/- 0.57 0.165% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HB2 TRP 27 - QG2 THR 77 11.11 +/- 0.44 0.011% * 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 = 2.81, residual support = 37.7: * O T HB THR 77 - QG2 THR 77 2.17 +/- 0.01 99.754% * 99.3000% (1.00 10.00 2.81 37.66) = 100.000% kept HA ASP- 44 - QG2 THR 77 7.22 +/- 0.20 0.075% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HA SER 85 - QG2 THR 77 7.49 +/- 0.69 0.071% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QG2 THR 77 7.37 +/- 0.13 0.065% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QG2 THR 77 9.90 +/- 0.47 0.011% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QG2 THR 77 10.11 +/- 0.52 0.010% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HA ALA 57 - QG2 THR 77 9.74 +/- 0.39 0.013% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HA ILE 103 - QG2 THR 77 14.80 +/- 0.38 0.001% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% HA THR 39 - QG2 THR 77 20.23 +/- 0.25 0.000% * 0.0602% (0.61 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QG2 THR 77 20.94 +/- 0.73 0.000% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% HA MET 11 - QG2 THR 77 27.54 +/- 1.52 0.000% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% HA ALA 12 - QG2 THR 77 25.66 +/- 0.81 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 = 3.12, residual support = 37.4: * O T HB2 ASP- 78 - HA ASP- 78 2.99 +/- 0.06 97.677% * 99.6931% (1.00 10.00 3.12 37.44) = 99.998% kept HB2 ASP- 76 - HA ASP- 78 5.79 +/- 0.56 2.308% * 0.0724% (0.73 1.00 0.02 5.12) = 0.002% HB2 ASP- 86 - HA ASP- 78 13.56 +/- 0.46 0.012% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HA ASP- 78 18.99 +/- 0.31 0.002% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HA ASP- 78 22.71 +/- 1.24 0.001% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HA ASP- 78 21.42 +/- 1.28 0.001% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HA ASP- 78 30.23 +/- 0.46 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 924 (2.78, 4.83, 56.44 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.31, residual support = 37.4: * O T HB3 ASP- 78 - HA ASP- 78 2.73 +/- 0.09 99.930% * 99.8720% (1.00 10.00 2.31 37.44) = 100.000% kept QE LYS+ 74 - HA ASP- 78 10.86 +/- 1.36 0.035% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% QB CYS 50 - HA ASP- 78 10.34 +/- 0.40 0.035% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HA ASP- 78 26.51 +/- 0.68 0.000% * 0.0411% (0.41 1.00 0.02 0.02) = 0.000% QE LYS+ 121 - HA ASP- 78 24.60 +/- 1.50 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 925 (4.83, 2.91, 41.22 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.12, residual support = 37.4: * O T HA ASP- 78 - HB2 ASP- 78 2.99 +/- 0.06 99.675% * 99.8154% (1.00 10.00 3.12 37.44) = 100.000% kept HA LEU 80 - HB2 ASP- 78 8.33 +/- 0.31 0.223% * 0.0486% (0.49 1.00 0.02 1.27) = 0.000% HA THR 23 - HB2 ASP- 78 9.91 +/- 0.43 0.080% * 0.0866% (0.87 1.00 0.02 0.02) = 0.000% HB THR 23 - HB2 ASP- 78 12.34 +/- 0.43 0.021% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HA ASP- 105 - HB2 ASP- 78 24.77 +/- 0.47 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 = 2.58, residual support = 37.4: * O T HB3 ASP- 78 - HB2 ASP- 78 1.75 +/- 0.00 99.989% * 99.8720% (1.00 10.00 2.58 37.44) = 100.000% kept QE LYS+ 74 - HB2 ASP- 78 9.42 +/- 1.37 0.006% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% QB CYS 50 - HB2 ASP- 78 9.50 +/- 0.62 0.004% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 ASP- 78 25.91 +/- 0.72 0.000% * 0.0411% (0.41 1.00 0.02 0.02) = 0.000% QE LYS+ 121 - HB2 ASP- 78 24.60 +/- 1.64 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 928 (4.83, 2.78, 41.22 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.31, residual support = 37.4: * O T HA ASP- 78 - HB3 ASP- 78 2.73 +/- 0.09 99.867% * 99.8154% (1.00 10.00 2.31 37.44) = 100.000% kept HA LEU 80 - HB3 ASP- 78 8.97 +/- 0.57 0.093% * 0.0486% (0.49 1.00 0.02 1.27) = 0.000% HA THR 23 - HB3 ASP- 78 10.81 +/- 0.68 0.031% * 0.0866% (0.87 1.00 0.02 0.02) = 0.000% HB THR 23 - HB3 ASP- 78 13.26 +/- 0.84 0.009% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HA ASP- 105 - HB3 ASP- 78 24.75 +/- 0.62 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 = 2.58, residual support = 37.4: * O T HB2 ASP- 78 - HB3 ASP- 78 1.75 +/- 0.00 99.545% * 99.6931% (1.00 10.00 2.58 37.44) = 100.000% kept HB2 ASP- 76 - HB3 ASP- 78 4.62 +/- 0.69 0.455% * 0.0724% (0.73 1.00 0.02 5.12) = 0.000% HB2 ASP- 86 - HB3 ASP- 78 15.02 +/- 0.47 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HB3 ASP- 78 19.37 +/- 0.48 0.000% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HB3 ASP- 78 19.86 +/- 1.20 0.000% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HB3 ASP- 78 22.20 +/- 1.26 0.000% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HB3 ASP- 78 29.34 +/- 0.54 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 = 4.26, residual support = 54.7: * O T HB2 GLU- 79 - HA GLU- 79 2.94 +/- 0.08 99.985% * 98.4729% (1.00 10.00 4.26 54.66) = 100.000% kept HG3 GLU- 25 - HA GLU- 79 14.29 +/- 0.38 0.008% * 0.0597% (0.61 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HA GLU- 79 17.20 +/- 1.28 0.003% * 0.0950% (0.97 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HA GLU- 79 17.04 +/- 0.76 0.003% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% T HG3 GLU- 36 - HA GLU- 79 26.16 +/- 0.74 0.000% * 0.9503% (0.97 10.00 0.02 0.02) = 0.000% QG GLU- 114 - HA GLU- 79 21.99 +/- 0.91 0.001% * 0.0976% (0.99 1.00 0.02 0.02) = 0.000% T QB MET 11 - HA GLU- 79 28.40 +/- 2.17 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 = 3.49, residual support = 54.7: * O T QG GLU- 79 - HA GLU- 79 2.42 +/- 0.16 99.999% * 99.7507% (1.00 10.00 3.49 54.66) = 100.000% kept QG GLN 32 - HA GLU- 79 18.57 +/- 1.21 0.001% * 0.0865% (0.87 1.00 0.02 0.02) = 0.000% HB VAL 107 - HA GLU- 79 20.99 +/- 0.51 0.000% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB3 PHE 97 - HA GLU- 79 22.69 +/- 0.50 0.000% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HA GLU- 79 27.56 +/- 0.45 0.000% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HA GLU- 79 29.16 +/- 0.73 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 = 4.26, residual support = 54.7: * O T HA GLU- 79 - HB2 GLU- 79 2.94 +/- 0.08 99.643% * 99.4064% (1.00 10.00 4.26 54.66) = 100.000% kept HB THR 77 - HB2 GLU- 79 7.73 +/- 0.21 0.316% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HA SER 85 - HB2 GLU- 79 12.80 +/- 0.68 0.017% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB2 GLU- 79 12.64 +/- 0.47 0.017% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB2 GLU- 79 15.92 +/- 0.52 0.004% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 GLU- 79 17.83 +/- 0.51 0.002% * 0.0940% (0.95 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 GLU- 79 20.98 +/- 0.71 0.001% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HA THR 39 - HB2 GLU- 79 24.42 +/- 0.67 0.000% * 0.0985% (0.99 1.00 0.02 0.02) = 0.000% HA MET 11 - HB2 GLU- 79 29.08 +/- 2.20 0.000% * 0.0563% (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 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 = 54.7: * O T QG GLU- 79 - HB2 GLU- 79 2.34 +/- 0.08 99.999% * 99.7507% (1.00 10.00 3.42 54.66) = 100.000% kept QG GLN 32 - HB2 GLU- 79 17.50 +/- 1.11 0.001% * 0.0865% (0.87 1.00 0.02 0.02) = 0.000% HB VAL 107 - HB2 GLU- 79 19.33 +/- 0.45 0.000% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB3 PHE 97 - HB2 GLU- 79 20.89 +/- 0.66 0.000% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HB2 GLU- 79 26.01 +/- 0.82 0.000% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HB2 GLU- 79 27.34 +/- 0.57 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.01 A, kept. Peak 937 (4.27, 2.38, 37.37 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.49, residual support = 54.7: * O T HA GLU- 79 - QG GLU- 79 2.42 +/- 0.16 99.936% * 99.4064% (1.00 10.00 3.49 54.66) = 100.000% kept HB THR 77 - QG GLU- 79 8.68 +/- 0.17 0.051% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HA SER 85 - QG GLU- 79 12.53 +/- 0.57 0.006% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HA ASP- 44 - QG GLU- 79 13.15 +/- 0.54 0.005% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% HA ALA 57 - QG GLU- 79 16.07 +/- 0.60 0.001% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QG GLU- 79 17.66 +/- 0.50 0.001% * 0.0940% (0.95 1.00 0.02 0.02) = 0.000% HA ILE 103 - QG GLU- 79 20.11 +/- 0.61 0.000% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HA THR 39 - QG GLU- 79 22.69 +/- 0.83 0.000% * 0.0985% (0.99 1.00 0.02 0.02) = 0.000% HA MET 11 - QG GLU- 79 25.84 +/- 2.22 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 = 54.7: * O T HB2 GLU- 79 - QG GLU- 79 2.34 +/- 0.08 99.990% * 99.5443% (1.00 10.00 3.42 54.66) = 100.000% kept HG3 GLU- 25 - QG GLU- 79 11.42 +/- 0.62 0.008% * 0.0604% (0.61 1.00 0.02 0.02) = 0.000% HG2 MET 92 - QG GLU- 79 16.89 +/- 1.05 0.001% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - QG GLU- 79 16.37 +/- 0.55 0.001% * 0.0797% (0.80 1.00 0.02 0.02) = 0.000% QG GLU- 114 - QG GLU- 79 20.29 +/- 0.75 0.000% * 0.0987% (0.99 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - QG GLU- 79 22.01 +/- 1.02 0.000% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% QB MET 11 - QG GLU- 79 23.52 +/- 2.08 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.01 A, kept. Peak 939 (2.38, 2.38, 37.37 ppm): 1 diagonal assignment: * QG GLU- 79 - QG GLU- 79 (1.00) kept Peak 940 (4.81, 4.81, 52.21 ppm): 1 diagonal assignment: * HA LEU 80 - HA LEU 80 (1.00) kept Peak 942 (0.56, 4.81, 52.21 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 5.47, residual support = 83.0: * T QD1 LEU 80 - HA LEU 80 2.74 +/- 0.71 99.830% * 98.6414% (0.65 10.00 5.47 83.00) = 100.000% kept T QD2 LEU 98 - HA LEU 80 12.41 +/- 0.72 0.027% * 0.9864% (0.65 10.00 0.02 0.02) = 0.000% QD1 LEU 73 - HA LEU 80 9.97 +/- 0.56 0.108% * 0.0520% (0.34 1.00 0.02 0.02) = 0.000% QG2 VAL 41 - HA LEU 80 12.47 +/- 0.63 0.027% * 0.1274% (0.84 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HA LEU 80 18.31 +/- 0.98 0.003% * 0.1408% (0.92 1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HA LEU 80 16.36 +/- 0.71 0.005% * 0.0520% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.06 A, kept. Peak 943 (4.81, 1.41, 40.36 ppm): 5 chemical-shift based assignments, quality = 0.991, support = 5.09, residual support = 82.2: * O HA LEU 80 - HB2 LEU 80 2.67 +/- 0.23 96.036% * 79.7660% (1.00 5.14 83.00) = 99.086% kept HA THR 23 - HB2 LEU 80 5.34 +/- 1.00 3.612% * 19.5456% (0.80 1.57 7.33) = 0.913% HB THR 23 - HB2 LEU 80 7.56 +/- 0.91 0.240% * 0.2998% (0.97 0.02 7.33) = 0.001% HA ASP- 78 - HB2 LEU 80 8.67 +/- 0.45 0.111% * 0.1512% (0.49 0.02 1.27) = 0.000% HA ASP- 105 - HB2 LEU 80 20.22 +/- 0.95 0.001% * 0.2374% (0.76 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 944 (1.41, 1.41, 40.36 ppm): 1 diagonal assignment: * HB2 LEU 80 - HB2 LEU 80 (1.00) kept Peak 945 (0.56, 1.41, 40.36 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 4.94, residual support = 83.0: * O T QD1 LEU 80 - HB2 LEU 80 2.74 +/- 0.35 99.737% * 97.5236% (0.65 10.00 4.94 83.00) = 99.999% kept T QG2 VAL 41 - HB2 LEU 80 10.67 +/- 0.57 0.037% * 1.2592% (0.84 10.00 0.02 0.02) = 0.000% T QD2 LEU 98 - HB2 LEU 80 10.63 +/- 0.81 0.047% * 0.9752% (0.65 10.00 0.02 0.02) = 0.000% QD1 LEU 73 - HB2 LEU 80 8.30 +/- 0.41 0.169% * 0.0514% (0.34 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HB2 LEU 80 16.38 +/- 1.21 0.003% * 0.1392% (0.92 1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HB2 LEU 80 14.48 +/- 1.06 0.006% * 0.0514% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.08 A, kept. Peak 946 (4.81, 0.56, 25.66 ppm): 10 chemical-shift based assignments, quality = 0.641, support = 5.3, residual support = 79.3: * T HA LEU 80 - QD1 LEU 80 2.74 +/- 0.71 59.007% * 91.7209% (0.65 10.00 5.47 83.00) = 95.057% kept HA THR 23 - QD1 LEU 80 3.31 +/- 1.16 38.042% * 7.3915% (0.52 1.00 2.01 7.33) = 4.939% kept HB THR 23 - QD1 LEU 80 5.04 +/- 1.01 2.510% * 0.0885% (0.62 1.00 0.02 7.33) = 0.004% HA ASP- 78 - QD1 LEU 80 7.92 +/- 1.04 0.311% * 0.0446% (0.31 1.00 0.02 1.27) = 0.000% T HA LEU 80 - QD2 LEU 98 12.41 +/- 0.72 0.014% * 0.5257% (0.37 10.00 0.02 0.02) = 0.000% HA ASP- 105 - QD2 LEU 98 8.96 +/- 0.53 0.093% * 0.0402% (0.28 1.00 0.02 0.36) = 0.000% HB THR 23 - QD2 LEU 98 13.41 +/- 0.60 0.008% * 0.0507% (0.36 1.00 0.02 0.02) = 0.000% HA THR 23 - QD2 LEU 98 13.02 +/- 0.67 0.010% * 0.0421% (0.30 1.00 0.02 0.02) = 0.000% HA ASP- 105 - QD1 LEU 80 17.73 +/- 1.35 0.003% * 0.0701% (0.49 1.00 0.02 0.02) = 0.000% HA ASP- 78 - QD2 LEU 98 16.30 +/- 0.81 0.002% * 0.0256% (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 = 100.3: * O T QB LYS+ 81 - HA LYS+ 81 2.33 +/- 0.05 99.227% * 97.5498% (1.00 10.00 4.97 100.29) = 99.999% kept HB3 GLN 90 - HA LYS+ 81 5.82 +/- 1.52 0.765% * 0.0967% (0.99 1.00 0.02 0.02) = 0.001% T HG2 ARG+ 54 - HA LYS+ 81 20.09 +/- 1.01 0.000% * 0.8462% (0.87 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA LYS+ 81 14.48 +/- 0.57 0.002% * 0.0973% (1.00 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HA LYS+ 81 17.95 +/- 0.66 0.001% * 0.1505% (0.15 10.00 0.02 0.02) = 0.000% HB2 MET 92 - HA LYS+ 81 13.43 +/- 0.90 0.003% * 0.0243% (0.25 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA LYS+ 81 15.13 +/- 0.59 0.001% * 0.0366% (0.38 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA LYS+ 81 18.94 +/- 0.72 0.000% * 0.0941% (0.97 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA LYS+ 81 18.57 +/- 0.76 0.000% * 0.0815% (0.84 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA LYS+ 81 18.12 +/- 0.74 0.000% * 0.0708% (0.73 1.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HA LYS+ 81 29.08 +/- 0.82 0.000% * 0.7811% (0.80 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA LYS+ 81 21.71 +/- 0.42 0.000% * 0.0875% (0.90 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA LYS+ 81 26.79 +/- 0.39 0.000% * 0.0552% (0.57 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA LYS+ 81 23.81 +/- 0.35 0.000% * 0.0132% (0.14 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA LYS+ 81 29.14 +/- 0.81 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 = 4.22, residual support = 100.3: * O T QG LYS+ 81 - HA LYS+ 81 2.41 +/- 0.07 99.995% * 98.1658% (1.00 10.00 4.22 100.29) = 100.000% kept T HG2 LYS+ 106 - HA LYS+ 81 16.99 +/- 1.03 0.001% * 0.9730% (0.99 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - HA LYS+ 81 20.96 +/- 0.57 0.000% * 0.8199% (0.84 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HA LYS+ 81 13.29 +/- 0.88 0.004% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 81 20.85 +/- 0.46 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 = 100.3: * T QD LYS+ 81 - HA LYS+ 81 3.83 +/- 0.39 99.865% * 99.7569% (1.00 10.00 3.44 100.29) = 100.000% kept HB VAL 43 - HA LYS+ 81 11.91 +/- 0.39 0.131% * 0.0989% (0.99 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HA LYS+ 81 23.24 +/- 0.44 0.002% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HA LYS+ 81 23.13 +/- 0.53 0.002% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 953 (3.11, 4.10, 60.05 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 100.3: * T QE LYS+ 81 - HA LYS+ 81 3.44 +/- 0.51 99.989% * 99.9825% (1.00 10.00 3.44 100.29) = 100.000% kept HB3 TRP 49 - HA LYS+ 81 16.27 +/- 0.56 0.011% * 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 = 100.3: * O T HA LYS+ 81 - QB LYS+ 81 2.33 +/- 0.05 99.925% * 98.7606% (1.00 10.00 4.97 100.29) = 100.000% kept T HA ARG+ 54 - HB3 PRO 52 7.90 +/- 0.04 0.067% * 0.0733% (0.07 10.00 0.02 0.02) = 0.000% T HA ARG+ 54 - QB LYS+ 81 19.41 +/- 0.37 0.000% * 0.6389% (0.65 10.00 0.02 0.02) = 0.000% T HA LEU 115 - HB3 PRO 52 12.70 +/- 0.67 0.004% * 0.0175% (0.02 10.00 0.02 0.02) = 0.000% T HA LYS+ 81 - HB3 PRO 52 17.95 +/- 0.66 0.001% * 0.1133% (0.11 10.00 0.02 0.02) = 0.000% HA ASN 28 - QB LYS+ 81 13.74 +/- 0.42 0.002% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% T HA LEU 115 - QB LYS+ 81 21.28 +/- 0.44 0.000% * 0.1524% (0.15 10.00 0.02 0.02) = 0.000% HA GLU- 36 - QB LYS+ 81 24.09 +/- 0.44 0.000% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% T HA LYS+ 66 - HB3 PRO 52 22.99 +/- 0.85 0.000% * 0.0175% (0.02 10.00 0.02 0.02) = 0.000% HA ALA 124 - QB LYS+ 81 31.44 +/- 0.67 0.000% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - QB LYS+ 81 26.74 +/- 0.27 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 124 - HB3 PRO 52 27.99 +/- 0.83 0.000% * 0.0087% (0.09 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HB3 PRO 52 34.77 +/- 0.50 0.000% * 0.0111% (0.11 1.00 0.02 0.02) = 0.000% HA ASN 28 - HB3 PRO 52 26.92 +/- 0.60 0.000% * 0.0020% (0.02 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 = 4.54, residual support = 100.3: * O T QG LYS+ 81 - QB LYS+ 81 2.10 +/- 0.02 99.985% * 97.8497% (1.00 10.00 4.54 100.29) = 100.000% kept T HG2 LYS+ 106 - QB LYS+ 81 16.98 +/- 0.87 0.000% * 0.9698% (0.99 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QB LYS+ 81 20.24 +/- 0.56 0.000% * 0.8173% (0.84 10.00 0.02 0.02) = 0.000% T QG LYS+ 81 - HB3 PRO 52 16.90 +/- 0.80 0.000% * 0.1122% (0.11 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 106 - HB3 PRO 52 17.05 +/- 0.55 0.000% * 0.1113% (0.11 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QB LYS+ 81 13.97 +/- 0.78 0.001% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB3 PRO 52 9.68 +/- 0.54 0.011% * 0.0022% (0.02 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HB3 PRO 52 14.19 +/- 0.55 0.001% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QB LYS+ 81 20.41 +/- 0.44 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - HB3 PRO 52 29.65 +/- 1.20 0.000% * 0.0938% (0.10 10.00 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 = 100.3: * O T QD LYS+ 81 - QB LYS+ 81 2.25 +/- 0.18 99.995% * 99.6151% (1.00 10.00 3.74 100.29) = 100.000% kept HB VAL 43 - QB LYS+ 81 12.78 +/- 0.34 0.003% * 0.0987% (0.99 1.00 0.02 0.02) = 0.000% T QD LYS+ 81 - HB3 PRO 52 17.06 +/- 1.05 0.001% * 0.1143% (0.11 10.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - QB LYS+ 81 22.66 +/- 0.38 0.000% * 0.0994% (1.00 1.00 0.02 0.02) = 0.000% HB VAL 43 - HB3 PRO 52 17.24 +/- 0.42 0.001% * 0.0113% (0.11 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QB LYS+ 81 22.60 +/- 0.52 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HB3 PRO 52 25.50 +/- 0.80 0.000% * 0.0114% (0.11 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HB3 PRO 52 24.06 +/- 0.53 0.000% * 0.0051% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.02 A, kept. Peak 958 (3.11, 1.87, 32.96 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.74, residual support = 100.3: * QE LYS+ 81 - QB LYS+ 81 2.49 +/- 0.54 99.855% * 99.8347% (1.00 3.74 100.29) = 100.000% kept HB3 TRP 49 - HB3 PRO 52 8.28 +/- 0.18 0.139% * 0.0107% (0.02 0.02 3.48) = 0.000% HB3 TRP 49 - QB LYS+ 81 15.44 +/- 0.62 0.003% * 0.0934% (0.18 0.02 0.02) = 0.000% QE LYS+ 81 - HB3 PRO 52 16.11 +/- 1.48 0.003% * 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 = 4.22, residual support = 100.3: * O T HA LYS+ 81 - QG LYS+ 81 2.41 +/- 0.07 99.882% * 98.8267% (1.00 10.00 4.22 100.29) = 100.000% kept HA GLU- 36 - HG2 LYS+ 33 8.45 +/- 0.40 0.057% * 0.0464% (0.47 1.00 0.02 0.02) = 0.000% HA ASN 28 - HG2 LYS+ 33 9.04 +/- 0.26 0.037% * 0.0083% (0.08 1.00 0.02 0.02) = 0.000% T HA LYS+ 81 - HG2 LYS+ 106 16.99 +/- 1.03 0.001% * 0.2174% (0.22 10.00 0.02 0.02) = 0.000% T HA LYS+ 81 - HG2 LYS+ 33 20.96 +/- 0.57 0.000% * 0.4732% (0.48 10.00 0.02 0.02) = 0.000% HA LEU 115 - HG2 LYS+ 106 10.42 +/- 0.64 0.017% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HA ASN 28 - QG LYS+ 81 13.86 +/- 0.33 0.003% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - QG LYS+ 81 18.16 +/- 0.40 0.001% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QG LYS+ 81 24.19 +/- 0.35 0.000% * 0.0969% (0.98 1.00 0.02 0.02) = 0.000% HA ALA 124 - HG2 LYS+ 106 19.72 +/- 0.86 0.000% * 0.0166% (0.17 1.00 0.02 0.02) = 0.000% HA ALA 124 - HG2 LYS+ 33 23.13 +/- 2.07 0.000% * 0.0362% (0.37 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HG2 LYS+ 106 19.89 +/- 0.83 0.000% * 0.0141% (0.14 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HG2 LYS+ 106 21.97 +/- 1.37 0.000% * 0.0213% (0.22 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HG2 LYS+ 33 18.78 +/- 1.34 0.000% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HA LEU 115 - QG LYS+ 81 20.96 +/- 0.53 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HA ASN 28 - HG2 LYS+ 106 17.36 +/- 1.53 0.001% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% HA ALA 124 - QG LYS+ 81 31.10 +/- 0.73 0.000% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HG2 LYS+ 33 27.11 +/- 1.08 0.000% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HG2 LYS+ 106 19.72 +/- 1.21 0.000% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - QG LYS+ 81 25.82 +/- 0.28 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HA LEU 115 - HG2 LYS+ 33 23.52 +/- 1.47 0.000% * 0.0073% (0.07 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 = 0.812, support = 4.85, residual support = 116.4: * O T QB LYS+ 81 - QG LYS+ 81 2.10 +/- 0.02 43.800% * 57.8388% (1.00 10.00 4.54 100.29) = 68.931% kept O T QB LYS+ 33 - HG2 LYS+ 33 2.23 +/- 0.02 30.803% * 26.7248% (0.46 10.00 5.66 158.74) = 22.399% kept O T QB LYS+ 106 - HG2 LYS+ 106 2.31 +/- 0.09 25.093% * 12.6979% (0.22 10.00 5.30 135.58) = 8.670% kept HB3 GLN 90 - QG LYS+ 81 6.67 +/- 1.35 0.069% * 0.0573% (0.99 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 LYS+ 33 6.01 +/- 0.34 0.086% * 0.0104% (0.18 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG2 LYS+ 106 6.27 +/- 0.81 0.084% * 0.0106% (0.18 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 106 6.44 +/- 0.36 0.057% * 0.0114% (0.20 1.00 0.02 19.29) = 0.000% T QB LYS+ 106 - QG LYS+ 81 14.97 +/- 0.62 0.000% * 0.5771% (1.00 10.00 0.02 0.02) = 0.000% T QB LYS+ 33 - QG LYS+ 81 17.86 +/- 0.64 0.000% * 0.5582% (0.97 10.00 0.02 0.02) = 0.000% T QB LYS+ 106 - HG2 LYS+ 33 18.37 +/- 1.33 0.000% * 0.2763% (0.48 10.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 LYS+ 33 11.72 +/- 1.22 0.002% * 0.0157% (0.27 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 LYS+ 106 16.98 +/- 0.87 0.000% * 0.1273% (0.22 10.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 LYS+ 33 20.24 +/- 0.56 0.000% * 0.2769% (0.48 10.00 0.02 0.02) = 0.000% T HB3 PRO 52 - QG LYS+ 81 16.90 +/- 0.80 0.000% * 0.0892% (0.15 10.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HG2 LYS+ 106 18.57 +/- 1.27 0.000% * 0.1228% (0.21 10.00 0.02 0.02) = 0.000% HB2 MET 92 - QG LYS+ 81 13.27 +/- 0.87 0.001% * 0.0144% (0.25 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QG LYS+ 81 14.57 +/- 0.53 0.000% * 0.0217% (0.38 1.00 0.02 0.02) = 0.000% HB ILE 56 - QG LYS+ 81 17.39 +/- 0.75 0.000% * 0.0420% (0.73 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 33 16.09 +/- 1.29 0.000% * 0.0222% (0.38 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG LYS+ 81 18.33 +/- 0.98 0.000% * 0.0502% (0.87 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 106 14.02 +/- 0.97 0.001% * 0.0092% (0.16 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 106 14.69 +/- 0.75 0.000% * 0.0126% (0.22 1.00 0.02 0.02) = 0.000% HB ILE 103 - QG LYS+ 81 18.96 +/- 0.71 0.000% * 0.0483% (0.84 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HG2 LYS+ 106 17.05 +/- 0.55 0.000% * 0.0196% (0.03 10.00 0.02 0.02) = 0.000% HB ILE 103 - HG2 LYS+ 33 17.98 +/- 1.34 0.000% * 0.0231% (0.40 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 106 13.46 +/- 0.87 0.001% * 0.0032% (0.05 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QG LYS+ 81 21.57 +/- 0.45 0.000% * 0.0519% (0.90 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 33 19.98 +/- 1.61 0.000% * 0.0248% (0.43 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 LYS+ 106 17.52 +/- 1.61 0.000% * 0.0048% (0.08 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 LYS+ 106 18.57 +/- 1.15 0.000% * 0.0072% (0.12 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 106 20.78 +/- 0.89 0.000% * 0.0110% (0.19 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 33 24.39 +/- 1.34 0.000% * 0.0274% (0.47 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 106 21.23 +/- 1.93 0.000% * 0.0102% (0.18 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG LYS+ 81 25.73 +/- 0.32 0.000% * 0.0327% (0.57 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QG LYS+ 81 27.33 +/- 0.62 0.000% * 0.0463% (0.80 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 33 24.98 +/- 1.10 0.000% * 0.0201% (0.35 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG2 LYS+ 106 17.19 +/- 0.68 0.000% * 0.0020% (0.03 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HG2 LYS+ 33 29.65 +/- 1.20 0.000% * 0.0427% (0.07 10.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG LYS+ 81 22.33 +/- 0.40 0.000% * 0.0078% (0.14 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 106 18.24 +/- 0.75 0.000% * 0.0017% (0.03 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 33 28.95 +/- 1.19 0.000% * 0.0240% (0.42 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG2 LYS+ 33 23.27 +/- 1.66 0.000% * 0.0043% (0.07 1.00 0.02 0.02) = 0.000% HG LEU 123 - QG LYS+ 81 27.72 +/- 0.74 0.000% * 0.0089% (0.15 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 33 24.22 +/- 1.15 0.000% * 0.0037% (0.06 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 33 27.21 +/- 1.16 0.000% * 0.0069% (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 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 = 3.75, residual support = 100.3: * O T QD LYS+ 81 - QG LYS+ 81 2.05 +/- 0.02 99.955% * 98.8994% (1.00 10.00 3.75 100.29) = 100.000% kept HB VAL 43 - HG2 LYS+ 106 8.60 +/- 1.44 0.035% * 0.0216% (0.22 1.00 0.02 0.02) = 0.000% HB VAL 43 - QG LYS+ 81 12.63 +/- 0.36 0.002% * 0.0980% (0.99 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HG2 LYS+ 106 11.10 +/- 0.80 0.004% * 0.0217% (0.22 1.00 0.02 0.02) = 0.000% HB VAL 43 - HG2 LYS+ 33 13.84 +/- 1.20 0.001% * 0.0469% (0.47 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HG2 LYS+ 33 14.75 +/- 1.51 0.001% * 0.0472% (0.48 1.00 0.02 0.02) = 0.000% T QD LYS+ 81 - HG2 LYS+ 106 18.59 +/- 0.98 0.000% * 0.2176% (0.22 10.00 0.02 0.02) = 0.000% T QD LYS+ 81 - HG2 LYS+ 33 21.67 +/- 0.60 0.000% * 0.4735% (0.48 10.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG2 LYS+ 33 13.94 +/- 1.27 0.001% * 0.0212% (0.21 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - QG LYS+ 81 22.86 +/- 0.42 0.000% * 0.0987% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QG LYS+ 81 21.22 +/- 0.50 0.000% * 0.0443% (0.45 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG2 LYS+ 106 22.73 +/- 1.25 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 = 3.75, residual support = 100.3: * O QE LYS+ 81 - QG LYS+ 81 2.21 +/- 0.17 99.998% * 99.4713% (1.00 3.75 100.29) = 100.000% kept HB3 TRP 49 - QG LYS+ 81 14.31 +/- 0.71 0.002% * 0.0929% (0.18 0.02 0.02) = 0.000% QE LYS+ 81 - HG2 LYS+ 106 17.79 +/- 1.15 0.000% * 0.1168% (0.22 0.02 0.02) = 0.000% QE LYS+ 81 - HG2 LYS+ 33 21.27 +/- 0.95 0.000% * 0.2541% (0.48 0.02 0.02) = 0.000% HB3 TRP 49 - HG2 LYS+ 106 22.54 +/- 0.74 0.000% * 0.0204% (0.04 0.02 0.02) = 0.000% HB3 TRP 49 - HG2 LYS+ 33 30.74 +/- 0.66 0.000% * 0.0445% (0.08 0.02 0.02) = 0.000% Distance limit 3.88 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 = 100.3: * T HA LYS+ 81 - QD LYS+ 81 3.83 +/- 0.39 99.963% * 99.7133% (1.00 10.00 3.44 100.29) = 100.000% kept HA ARG+ 54 - QD LYS+ 81 18.74 +/- 0.76 0.008% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HA ASN 28 - QD LYS+ 81 15.67 +/- 0.37 0.024% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QD LYS+ 81 26.02 +/- 0.45 0.001% * 0.0977% (0.98 1.00 0.02 0.02) = 0.000% HA LEU 115 - QD LYS+ 81 22.01 +/- 0.82 0.003% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 124 - QD LYS+ 81 32.61 +/- 0.94 0.000% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - QD LYS+ 81 27.38 +/- 0.58 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 965 (1.87, 1.77, 29.62 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 3.74, residual support = 100.3: * O T QB LYS+ 81 - QD LYS+ 81 2.25 +/- 0.18 99.676% * 98.9997% (1.00 10.00 3.74 100.29) = 100.000% kept HB3 GLN 90 - QD LYS+ 81 6.79 +/- 1.31 0.317% * 0.0981% (0.99 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - QD LYS+ 81 17.06 +/- 1.05 0.001% * 0.1528% (0.15 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - QD LYS+ 81 15.92 +/- 0.66 0.001% * 0.0988% (1.00 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 81 13.43 +/- 1.21 0.003% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD LYS+ 81 18.72 +/- 1.28 0.000% * 0.0859% (0.87 1.00 0.02 0.02) = 0.000% HB ILE 56 - QD LYS+ 81 18.16 +/- 0.99 0.000% * 0.0719% (0.73 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QD LYS+ 81 16.49 +/- 0.58 0.001% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QD LYS+ 81 19.58 +/- 0.74 0.000% * 0.0955% (0.97 1.00 0.02 0.02) = 0.000% HB ILE 103 - QD LYS+ 81 20.24 +/- 0.72 0.000% * 0.0827% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QD LYS+ 81 22.86 +/- 0.63 0.000% * 0.0888% (0.90 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QD LYS+ 81 29.03 +/- 0.95 0.000% * 0.0793% (0.80 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QD LYS+ 81 27.51 +/- 0.38 0.000% * 0.0560% (0.57 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QD LYS+ 81 23.41 +/- 0.74 0.000% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% HG LEU 123 - QD LYS+ 81 29.09 +/- 1.00 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.02 A, kept. Peak 966 (1.56, 1.77, 29.62 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.75, residual support = 100.3: * O T QG LYS+ 81 - QD LYS+ 81 2.05 +/- 0.02 99.999% * 98.1658% (1.00 10.00 3.75 100.29) = 100.000% kept T HG2 LYS+ 106 - QD LYS+ 81 18.59 +/- 0.98 0.000% * 0.9730% (0.99 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QD LYS+ 81 21.67 +/- 0.60 0.000% * 0.8199% (0.84 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD LYS+ 81 13.99 +/- 0.91 0.001% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 81 21.03 +/- 0.87 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 = 100.3: * O QE LYS+ 81 - QD LYS+ 81 2.10 +/- 0.02 99.999% * 99.8834% (1.00 3.00 100.29) = 100.000% kept HB3 TRP 49 - QD LYS+ 81 14.02 +/- 0.96 0.001% * 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 = 100.3: * T HA LYS+ 81 - QE LYS+ 81 3.44 +/- 0.51 99.973% * 99.7133% (1.00 10.00 3.44 100.29) = 100.000% kept HA ARG+ 54 - QE LYS+ 81 17.77 +/- 0.97 0.006% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HA ASN 28 - QE LYS+ 81 15.43 +/- 0.74 0.017% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QE LYS+ 81 25.69 +/- 0.75 0.001% * 0.0977% (0.98 1.00 0.02 0.02) = 0.000% HA LEU 115 - QE LYS+ 81 21.01 +/- 1.11 0.002% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 124 - QE LYS+ 81 31.72 +/- 0.67 0.000% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - QE LYS+ 81 26.47 +/- 0.72 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.04 A, kept. Peak 973 (3.11, 3.11, 42.12 ppm): 1 diagonal assignment: * QE LYS+ 81 - QE LYS+ 81 (1.00) kept Peak 974 (4.20, 4.20, 61.23 ppm): 2 diagonal assignments: * HA SER 82 - HA SER 82 (1.00) kept HA GLU- 25 - HA GLU- 25 (0.20) kept Peak 975 (3.99, 4.20, 61.23 ppm): 20 chemical-shift based assignments, quality = 0.946, support = 2.96, residual support = 33.4: * O T HB2 SER 82 - HA SER 82 2.65 +/- 0.17 98.797% * 97.1708% (0.95 10.00 2.96 33.36) = 99.999% kept HA GLU- 29 - HA GLU- 25 5.81 +/- 0.24 0.969% * 0.0289% (0.28 1.00 0.02 0.29) = 0.000% T HB2 SER 82 - HA GLU- 25 10.04 +/- 0.99 0.048% * 0.3148% (0.31 10.00 0.02 0.02) = 0.000% HA ALA 88 - HA SER 82 8.03 +/- 0.14 0.135% * 0.0785% (0.76 1.00 0.02 0.02) = 0.000% T HA SER 48 - HA SER 82 16.71 +/- 0.76 0.002% * 0.9717% (0.95 10.00 0.02 0.02) = 0.000% HA GLN 32 - HA GLU- 25 10.25 +/- 0.37 0.032% * 0.0242% (0.24 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HA GLU- 25 12.69 +/- 0.26 0.009% * 0.0242% (0.24 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HA SER 82 16.63 +/- 0.69 0.002% * 0.0891% (0.87 1.00 0.02 0.02) = 0.000% T HA SER 48 - HA GLU- 25 22.09 +/- 0.50 0.000% * 0.3148% (0.31 10.00 0.02 0.02) = 0.000% T HA VAL 70 - HA GLU- 25 19.98 +/- 0.53 0.001% * 0.1368% (0.13 10.00 0.02 0.02) = 0.000% HA GLN 32 - HA SER 82 18.36 +/- 0.72 0.001% * 0.0746% (0.73 1.00 0.02 0.02) = 0.000% T HA VAL 70 - HA SER 82 24.58 +/- 0.61 0.000% * 0.4223% (0.41 10.00 0.02 0.02) = 0.000% HA VAL 18 - HA GLU- 25 17.33 +/- 0.36 0.001% * 0.0298% (0.29 1.00 0.02 0.02) = 0.000% HA VAL 18 - HA SER 82 21.05 +/- 0.60 0.000% * 0.0921% (0.90 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HA SER 82 19.67 +/- 0.46 0.001% * 0.0540% (0.53 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HA SER 82 21.77 +/- 0.76 0.000% * 0.0746% (0.73 1.00 0.02 0.02) = 0.000% HA ALA 88 - HA GLU- 25 18.54 +/- 0.51 0.001% * 0.0254% (0.25 1.00 0.02 0.02) = 0.000% HA GLN 116 - HA SER 82 28.23 +/- 0.52 0.000% * 0.0422% (0.41 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HA GLU- 25 26.51 +/- 0.57 0.000% * 0.0175% (0.17 1.00 0.02 0.02) = 0.000% HA GLN 116 - HA GLU- 25 31.07 +/- 0.70 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 = 33.4: * O T HB3 SER 82 - HA SER 82 2.96 +/- 0.14 99.676% * 98.8194% (1.00 10.00 2.00 33.36) = 100.000% kept T HB3 SER 82 - HA GLU- 25 9.49 +/- 0.84 0.113% * 0.3201% (0.32 10.00 0.02 0.02) = 0.000% HA ILE 89 - HA SER 82 10.08 +/- 0.24 0.066% * 0.0679% (0.69 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA GLU- 25 9.01 +/- 0.26 0.131% * 0.0181% (0.18 1.00 0.02 0.02) = 0.000% T HB2 CYS 53 - HA SER 82 19.77 +/- 0.55 0.001% * 0.1956% (0.20 10.00 0.02 0.02) = 0.000% HA GLN 30 - HA SER 82 17.84 +/- 0.70 0.002% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% HB THR 39 - HA GLU- 25 17.63 +/- 0.75 0.002% * 0.0267% (0.27 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HA GLU- 25 17.11 +/- 0.46 0.003% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HA SER 82 20.63 +/- 0.54 0.001% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA GLU- 25 18.87 +/- 0.34 0.002% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HB THR 39 - HA SER 82 23.61 +/- 0.70 0.000% * 0.0825% (0.84 1.00 0.02 0.02) = 0.000% QB SER 13 - HA GLU- 25 20.57 +/- 2.18 0.001% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HA SER 82 24.42 +/- 0.87 0.000% * 0.0679% (0.69 1.00 0.02 0.02) = 0.000% T HB2 CYS 53 - HA GLU- 25 24.62 +/- 0.49 0.000% * 0.0634% (0.06 10.00 0.02 0.02) = 0.000% QB SER 13 - HA SER 82 27.97 +/- 1.87 0.000% * 0.0857% (0.87 1.00 0.02 0.02) = 0.000% HB THR 118 - HA SER 82 23.83 +/- 0.33 0.000% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HA GLU- 25 27.98 +/- 0.65 0.000% * 0.0207% (0.21 1.00 0.02 0.02) = 0.000% HB THR 118 - HA GLU- 25 27.08 +/- 0.48 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 = 33.4: * O T HA SER 82 - HB2 SER 82 2.65 +/- 0.17 99.897% * 97.8439% (0.95 10.00 2.96 33.36) = 100.000% kept T HA GLU- 25 - HB2 SER 82 10.04 +/- 0.99 0.049% * 0.5935% (0.57 10.00 0.02 0.02) = 0.000% T HA SER 82 - HA SER 48 16.71 +/- 0.76 0.002% * 0.5372% (0.52 10.00 0.02 0.02) = 0.000% HA CYS 53 - HA SER 48 10.39 +/- 0.15 0.029% * 0.0094% (0.09 1.00 0.02 0.02) = 0.000% HA ILE 19 - HA VAL 70 12.12 +/- 0.44 0.012% * 0.0128% (0.12 1.00 0.02 0.02) = 0.000% T HA GLU- 25 - HA VAL 70 19.98 +/- 0.53 0.001% * 0.2061% (0.20 10.00 0.02 0.02) = 0.000% T HA GLU- 25 - HA SER 48 22.09 +/- 0.50 0.000% * 0.3259% (0.32 10.00 0.02 0.02) = 0.000% HA ASP- 62 - HA VAL 70 13.18 +/- 0.44 0.007% * 0.0094% (0.09 1.00 0.02 0.02) = 0.000% T HA SER 82 - HA VAL 70 24.58 +/- 0.61 0.000% * 0.3397% (0.33 10.00 0.02 0.02) = 0.000% HA ILE 19 - HB2 SER 82 18.92 +/- 0.86 0.001% * 0.0367% (0.36 1.00 0.02 0.02) = 0.000% HA ILE 19 - HA SER 48 17.27 +/- 0.58 0.001% * 0.0202% (0.19 1.00 0.02 0.02) = 0.000% HA ASP- 62 - HA SER 48 20.05 +/- 0.41 0.001% * 0.0149% (0.14 1.00 0.02 0.02) = 0.000% HA CYS 53 - HB2 SER 82 21.48 +/- 0.49 0.000% * 0.0171% (0.17 1.00 0.02 0.02) = 0.000% HA ASP- 62 - HB2 SER 82 27.16 +/- 0.78 0.000% * 0.0272% (0.26 1.00 0.02 0.02) = 0.000% HA CYS 53 - HA VAL 70 21.44 +/- 0.55 0.000% * 0.0059% (0.06 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 = 33.4: * O T HB3 SER 82 - HB2 SER 82 1.75 +/- 0.00 99.475% * 96.7159% (0.95 10.00 2.38 33.36) = 100.000% kept HB THR 39 - HA VAL 70 4.40 +/- 0.48 0.481% * 0.0281% (0.27 1.00 0.02 0.02) = 0.000% T HB3 SER 37 - HA VAL 70 7.23 +/- 0.43 0.022% * 0.2307% (0.23 10.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HA SER 48 8.98 +/- 0.55 0.006% * 0.3435% (0.34 10.00 0.02 0.02) = 0.000% T QB SER 13 - HA VAL 70 13.50 +/- 2.28 0.001% * 0.2913% (0.28 10.00 0.02 0.02) = 0.000% HB2 CYS 53 - HA SER 48 7.94 +/- 0.40 0.012% * 0.0105% (0.10 1.00 0.02 0.02) = 0.000% HA ILE 89 - HB2 SER 82 11.81 +/- 0.33 0.001% * 0.0664% (0.65 1.00 0.02 0.02) = 0.000% T HB3 SER 82 - HA SER 48 17.20 +/- 0.66 0.000% * 0.5310% (0.52 10.00 0.02 0.02) = 0.000% HA ILE 89 - HA SER 48 13.11 +/- 1.09 0.001% * 0.0365% (0.36 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA VAL 70 11.72 +/- 0.56 0.001% * 0.0190% (0.19 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HB2 SER 82 22.31 +/- 0.59 0.000% * 0.6257% (0.61 10.00 0.02 0.02) = 0.000% HA GLN 30 - HB2 SER 82 16.14 +/- 1.11 0.000% * 0.0548% (0.54 1.00 0.02 0.02) = 0.000% T HB3 SER 82 - HA VAL 70 23.26 +/- 0.85 0.000% * 0.3358% (0.33 10.00 0.02 0.02) = 0.000% HB THR 118 - HA VAL 70 15.71 +/- 0.33 0.000% * 0.0104% (0.10 1.00 0.02 0.02) = 0.000% HB THR 39 - HB2 SER 82 22.43 +/- 1.09 0.000% * 0.0808% (0.79 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HA VAL 70 27.28 +/- 0.48 0.000% * 0.2172% (0.21 10.00 0.02 0.02) = 0.000% HB3 SER 37 - HB2 SER 82 22.98 +/- 1.30 0.000% * 0.0664% (0.65 1.00 0.02 0.02) = 0.000% QB SER 13 - HB2 SER 82 26.78 +/- 2.08 0.000% * 0.0839% (0.82 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HB2 SER 82 20.91 +/- 0.56 0.000% * 0.0191% (0.19 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA VAL 70 21.86 +/- 0.45 0.000% * 0.0231% (0.23 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA SER 48 23.17 +/- 0.41 0.000% * 0.0301% (0.29 1.00 0.02 0.02) = 0.000% HB THR 118 - HA SER 48 21.42 +/- 0.40 0.000% * 0.0164% (0.16 1.00 0.02 0.02) = 0.000% QB SER 13 - HA SER 48 26.06 +/- 1.40 0.000% * 0.0461% (0.45 1.00 0.02 0.02) = 0.000% HB THR 118 - HB2 SER 82 24.56 +/- 0.75 0.000% * 0.0299% (0.29 1.00 0.02 0.02) = 0.000% HB THR 39 - HA SER 48 27.52 +/- 0.53 0.000% * 0.0444% (0.43 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HA VAL 70 22.16 +/- 0.68 0.000% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HA SER 48 29.40 +/- 0.61 0.000% * 0.0365% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 980 (4.20, 3.85, 61.93 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 33.4: * O T HA SER 82 - HB3 SER 82 2.96 +/- 0.14 99.884% * 99.1601% (1.00 10.00 2.00 33.36) = 99.999% kept T HA GLU- 25 - HB3 SER 82 9.49 +/- 0.84 0.113% * 0.6014% (0.61 10.00 0.02 0.02) = 0.001% T HA CYS 53 - HB3 SER 82 21.00 +/- 0.39 0.001% * 0.1737% (0.18 10.00 0.02 0.02) = 0.000% HA ILE 19 - HB3 SER 82 18.07 +/- 0.85 0.002% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HA ASP- 62 - HB3 SER 82 26.54 +/- 0.73 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 = 33.4: * O T HB2 SER 82 - HB3 SER 82 1.75 +/- 0.00 99.997% * 97.6038% (0.95 10.00 2.38 33.36) = 100.000% kept HA ALA 88 - HB3 SER 82 10.38 +/- 0.24 0.002% * 0.0789% (0.76 1.00 0.02 0.02) = 0.000% T HA SER 48 - HB3 SER 82 17.20 +/- 0.66 0.000% * 0.9760% (0.95 10.00 0.02 0.02) = 0.000% HA GLU- 29 - HB3 SER 82 14.05 +/- 0.83 0.000% * 0.0895% (0.87 1.00 0.02 0.02) = 0.000% T HD2 PRO 52 - HB3 SER 82 20.81 +/- 0.46 0.000% * 0.5429% (0.53 10.00 0.02 0.02) = 0.000% HA GLN 32 - HB3 SER 82 16.27 +/- 0.85 0.000% * 0.0749% (0.73 1.00 0.02 0.02) = 0.000% T HA VAL 70 - HB3 SER 82 23.26 +/- 0.85 0.000% * 0.4242% (0.41 10.00 0.02 0.02) = 0.000% HA VAL 18 - HB3 SER 82 19.68 +/- 0.86 0.000% * 0.0925% (0.90 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HB3 SER 82 19.57 +/- 0.97 0.000% * 0.0749% (0.73 1.00 0.02 0.02) = 0.000% HA GLN 116 - HB3 SER 82 28.66 +/- 0.79 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 = 86.8: * O T HB VAL 83 - HA VAL 83 2.93 +/- 0.15 99.969% * 96.5761% (0.90 10.00 3.97 86.77) = 100.000% kept T HD2 LYS+ 74 - HA VAL 83 13.28 +/- 0.82 0.013% * 0.8230% (0.76 10.00 0.02 0.02) = 0.000% T QB ALA 57 - HA VAL 83 17.59 +/- 0.48 0.002% * 0.4828% (0.45 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HA VAL 83 19.80 +/- 0.56 0.001% * 0.8230% (0.76 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HA VAL 83 22.30 +/- 0.75 0.001% * 1.0187% (0.95 10.00 0.02 0.02) = 0.000% QD LYS+ 102 - HA VAL 83 15.11 +/- 1.54 0.006% * 0.0404% (0.38 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - HA VAL 83 16.22 +/- 0.58 0.004% * 0.0213% (0.20 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA VAL 83 22.32 +/- 0.59 0.001% * 0.1039% (0.97 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA VAL 83 17.83 +/- 0.40 0.002% * 0.0240% (0.22 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HA VAL 83 23.40 +/- 0.57 0.000% * 0.0443% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA VAL 83 27.33 +/- 0.82 0.000% * 0.0213% (0.20 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HA VAL 83 28.18 +/- 1.17 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 = 4.19, residual support = 86.8: * O T QG1 VAL 83 - HA VAL 83 2.26 +/- 0.11 98.602% * 99.5865% (0.87 10.00 4.19 86.77) = 99.999% kept QD2 LEU 80 - HA VAL 83 5.09 +/- 0.95 1.266% * 0.0919% (0.80 1.00 0.02 0.13) = 0.001% QG2 ILE 89 - HA VAL 83 7.17 +/- 0.10 0.102% * 0.0286% (0.25 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HA VAL 83 8.99 +/- 0.49 0.027% * 0.0472% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HA VAL 83 16.27 +/- 0.87 0.001% * 0.1108% (0.97 1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HA VAL 83 14.37 +/- 0.48 0.002% * 0.0472% (0.41 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HA VAL 83 19.33 +/- 0.69 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 = 4.42, residual support = 86.8: * O T QG2 VAL 83 - HA VAL 83 2.70 +/- 0.23 99.134% * 99.8380% (1.00 10.00 4.42 86.77) = 99.999% kept QD1 ILE 89 - HA VAL 83 6.45 +/- 0.44 0.695% * 0.0895% (0.90 1.00 0.02 0.02) = 0.001% QD2 LEU 31 - HA VAL 83 8.09 +/- 0.64 0.171% * 0.0725% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.02 A, kept. Peak 987 (3.81, 1.66, 32.03 ppm): 5 chemical-shift based assignments, quality = 0.897, support = 3.97, residual support = 86.8: * O T HA VAL 83 - HB VAL 83 2.93 +/- 0.15 99.993% * 97.8171% (0.90 10.00 3.97 86.77) = 100.000% kept T HA GLU- 100 - HB VAL 83 18.53 +/- 0.84 0.002% * 0.9760% (0.89 10.00 0.02 0.02) = 0.000% T HD2 PRO 58 - HB VAL 83 20.93 +/- 0.72 0.001% * 0.9695% (0.89 10.00 0.02 0.02) = 0.000% T HA LYS+ 38 - HB VAL 83 19.34 +/- 0.49 0.001% * 0.1936% (0.18 10.00 0.02 0.02) = 0.000% HB2 CYS 53 - HB VAL 83 16.59 +/- 0.72 0.003% * 0.0439% (0.40 1.00 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 = 4.27, residual support = 86.8: * O T QG1 VAL 83 - HB VAL 83 2.13 +/- 0.01 86.007% * 99.5865% (0.78 10.00 4.27 86.77) = 99.985% kept QD2 LEU 80 - HB VAL 83 3.47 +/- 0.98 13.833% * 0.0919% (0.72 1.00 0.02 0.13) = 0.015% QG2 ILE 89 - HB VAL 83 6.45 +/- 0.32 0.124% * 0.0286% (0.22 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HB VAL 83 7.93 +/- 0.41 0.034% * 0.0472% (0.37 1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HB VAL 83 13.56 +/- 0.63 0.001% * 0.0472% (0.37 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HB VAL 83 16.64 +/- 1.08 0.000% * 0.1108% (0.87 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB VAL 83 18.52 +/- 0.86 0.000% * 0.0877% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 2.92 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 = 4.48, residual support = 86.8: * O T QG2 VAL 83 - HB VAL 83 2.12 +/- 0.02 99.691% * 99.8380% (0.90 10.00 4.48 86.77) = 100.000% kept QD1 ILE 89 - HB VAL 83 6.25 +/- 0.78 0.256% * 0.0895% (0.80 1.00 0.02 0.02) = 0.000% QD2 LEU 31 - HB VAL 83 7.61 +/- 0.60 0.054% * 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 = 4.19, residual support = 86.8: * O T HA VAL 83 - QG1 VAL 83 2.26 +/- 0.11 99.996% * 99.7372% (0.87 10.00 4.19 86.77) = 100.000% kept HA GLU- 100 - QG1 VAL 83 14.25 +/- 0.66 0.002% * 0.0995% (0.87 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - QG1 VAL 83 15.41 +/- 0.51 0.001% * 0.0447% (0.39 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - QG1 VAL 83 18.69 +/- 0.62 0.000% * 0.0989% (0.86 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - QG1 VAL 83 14.83 +/- 0.58 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 = 4.27, residual support = 86.8: * O T HB VAL 83 - QG1 VAL 83 2.13 +/- 0.01 99.981% * 99.3915% (0.78 10.00 4.27 86.77) = 100.000% kept HD2 LYS+ 74 - QG1 VAL 83 10.18 +/- 0.69 0.009% * 0.0847% (0.66 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QG1 VAL 83 12.83 +/- 1.37 0.003% * 0.0416% (0.33 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - QG1 VAL 83 11.77 +/- 0.52 0.004% * 0.0219% (0.17 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - QG1 VAL 83 15.73 +/- 0.60 0.001% * 0.0847% (0.66 1.00 0.02 0.02) = 0.000% QB ALA 57 - QG1 VAL 83 14.39 +/- 0.49 0.001% * 0.0497% (0.39 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - QG1 VAL 83 17.50 +/- 0.66 0.000% * 0.1048% (0.82 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QG1 VAL 83 18.72 +/- 0.90 0.000% * 0.1070% (0.84 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QG1 VAL 83 15.45 +/- 0.57 0.001% * 0.0247% (0.19 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - QG1 VAL 83 20.61 +/- 0.68 0.000% * 0.0456% (0.36 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QG1 VAL 83 22.51 +/- 1.03 0.000% * 0.0219% (0.17 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - QG1 VAL 83 23.13 +/- 1.32 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 = 4.72, residual support = 86.8: * O T QG2 VAL 83 - QG1 VAL 83 2.07 +/- 0.03 99.393% * 99.0399% (0.87 10.00 4.72 86.77) = 99.998% kept T QD1 ILE 89 - QG1 VAL 83 6.16 +/- 0.60 0.169% * 0.8882% (0.78 10.00 0.02 0.02) = 0.002% QD2 LEU 31 - QG1 VAL 83 5.36 +/- 0.62 0.438% * 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, 20.84 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.42, residual support = 86.8: * O T HA VAL 83 - QG2 VAL 83 2.70 +/- 0.23 99.981% * 99.7372% (1.00 10.00 4.42 86.77) = 100.000% kept HA GLU- 100 - QG2 VAL 83 14.16 +/- 0.61 0.005% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - QG2 VAL 83 13.26 +/- 0.50 0.008% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - QG2 VAL 83 16.54 +/- 0.56 0.002% * 0.0989% (0.99 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - QG2 VAL 83 14.96 +/- 0.65 0.004% * 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, 20.84 ppm): 12 chemical-shift based assignments, quality = 0.897, support = 4.48, residual support = 86.8: * O T HB VAL 83 - QG2 VAL 83 2.12 +/- 0.02 99.961% * 99.3915% (0.90 10.00 4.48 86.77) = 100.000% kept HD2 LYS+ 74 - QG2 VAL 83 8.47 +/- 0.62 0.028% * 0.0847% (0.76 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QG2 VAL 83 12.59 +/- 1.15 0.003% * 0.0416% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 57 - QG2 VAL 83 12.67 +/- 0.43 0.002% * 0.0497% (0.45 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - QG2 VAL 83 12.34 +/- 0.56 0.003% * 0.0219% (0.20 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - QG2 VAL 83 16.25 +/- 0.60 0.001% * 0.1048% (0.95 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - QG2 VAL 83 15.95 +/- 0.64 0.001% * 0.0847% (0.76 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QG2 VAL 83 13.10 +/- 0.66 0.002% * 0.0247% (0.22 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QG2 VAL 83 16.95 +/- 0.65 0.000% * 0.1070% (0.97 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - QG2 VAL 83 18.30 +/- 0.75 0.000% * 0.0456% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QG2 VAL 83 20.81 +/- 0.79 0.000% * 0.0219% (0.20 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - QG2 VAL 83 21.47 +/- 1.10 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, 20.84 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 4.72, residual support = 86.8: * O T QG1 VAL 83 - QG2 VAL 83 2.07 +/- 0.03 94.551% * 99.3306% (0.87 10.00 4.72 86.77) = 99.993% kept QD2 LEU 80 - QG2 VAL 83 3.79 +/- 0.65 4.477% * 0.0917% (0.80 1.00 0.02 0.13) = 0.004% T QG2 ILE 89 - QG2 VAL 83 4.71 +/- 0.34 0.747% * 0.2855% (0.25 10.00 0.02 0.02) = 0.002% QD1 LEU 73 - QG2 VAL 83 5.85 +/- 0.45 0.215% * 0.0471% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 63 - QG2 VAL 83 10.13 +/- 0.56 0.007% * 0.0471% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - QG2 VAL 83 12.57 +/- 0.87 0.002% * 0.1105% (0.97 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - QG2 VAL 83 14.37 +/- 0.75 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, 20.84 ppm): 1 diagonal assignment: * QG2 VAL 83 - QG2 VAL 83 (1.00) kept Peak 999 (3.68, 3.68, 55.33 ppm): 1 diagonal assignment: * HA ALA 84 - HA ALA 84 (0.93) kept Peak 1000 (1.35, 3.68, 55.33 ppm): 17 chemical-shift based assignments, quality = 0.931, support = 2.89, residual support = 18.2: * O T QB ALA 84 - HA ALA 84 2.12 +/- 0.01 99.847% * 99.1332% (0.93 10.00 2.89 18.18) = 100.000% kept HB3 LEU 80 - HA ALA 84 6.87 +/- 0.98 0.134% * 0.0746% (0.70 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA ALA 84 11.13 +/- 0.41 0.005% * 0.0948% (0.89 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA ALA 84 11.88 +/- 0.29 0.003% * 0.0972% (0.91 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA ALA 84 12.48 +/- 1.20 0.003% * 0.1025% (0.96 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ALA 84 12.85 +/- 0.61 0.002% * 0.0422% (0.40 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HA ALA 84 13.89 +/- 0.30 0.001% * 0.0582% (0.55 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA ALA 84 12.17 +/- 0.82 0.003% * 0.0229% (0.21 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA ALA 84 16.68 +/- 0.54 0.000% * 0.0858% (0.81 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ALA 84 17.32 +/- 0.53 0.000% * 0.0500% (0.47 1.00 0.02 0.02) = 0.000% HB VAL 42 - HA ALA 84 14.81 +/- 0.51 0.001% * 0.0180% (0.17 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA ALA 84 19.17 +/- 1.11 0.000% * 0.0256% (0.24 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA ALA 84 24.48 +/- 0.56 0.000% * 0.1018% (0.96 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA ALA 84 20.86 +/- 0.47 0.000% * 0.0256% (0.24 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ALA 84 21.74 +/- 0.38 0.000% * 0.0317% (0.30 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA ALA 84 21.92 +/- 0.90 0.000% * 0.0180% (0.17 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA ALA 84 23.33 +/- 0.59 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 = 2.89, residual support = 18.2: * O T HA ALA 84 - QB ALA 84 2.12 +/- 0.01 99.994% * 99.6067% (0.93 10.00 2.89 18.18) = 100.000% kept HB2 TRP 49 - QB ALA 84 12.27 +/- 0.52 0.003% * 0.1030% (0.96 1.00 0.02 0.02) = 0.000% HA2 GLY 109 - QB ALA 84 12.44 +/- 0.54 0.003% * 0.0862% (0.81 1.00 0.02 0.02) = 0.000% HA THR 118 - QB ALA 84 17.73 +/- 0.23 0.000% * 0.1030% (0.96 1.00 0.02 0.02) = 0.000% HA ILE 119 - QB ALA 84 18.11 +/- 0.45 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 = 2.28, residual support = 18.1: * O T QB SER 85 - HA SER 85 2.31 +/- 0.05 60.205% * 98.0072% (1.00 10.00 2.28 18.08) = 99.982% kept HA ALA 88 - HA SER 85 2.48 +/- 0.12 39.777% * 0.0272% (0.28 1.00 0.02 0.02) = 0.018% T QB SER 48 - HA SER 85 14.00 +/- 0.88 0.001% * 0.5944% (0.61 10.00 0.02 0.02) = 0.000% HB THR 94 - HA SER 85 9.30 +/- 0.57 0.016% * 0.0477% (0.49 1.00 0.02 0.02) = 0.000% T HD2 PRO 52 - HA SER 85 16.91 +/- 0.70 0.000% * 0.4771% (0.49 10.00 0.02 0.02) = 0.000% T HA2 GLY 51 - HA SER 85 20.73 +/- 0.70 0.000% * 0.3343% (0.34 10.00 0.02 0.02) = 0.000% T QB SER 117 - HA SER 85 21.31 +/- 0.69 0.000% * 0.1512% (0.15 10.00 0.02 0.02) = 0.000% HA SER 48 - HA SER 85 16.25 +/- 1.05 0.001% * 0.0133% (0.14 1.00 0.02 0.02) = 0.000% HA GLN 32 - HA SER 85 20.52 +/- 0.44 0.000% * 0.0302% (0.31 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HA SER 85 27.11 +/- 0.74 0.000% * 0.0971% (0.99 1.00 0.02 0.02) = 0.000% HA ALA 120 - HA SER 85 27.56 +/- 0.46 0.000% * 0.0819% (0.84 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HA SER 85 29.21 +/- 0.60 0.000% * 0.0980% (1.00 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HA SER 85 25.94 +/- 0.45 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 = 0.999, support = 2.28, residual support = 18.1: * O T HA SER 85 - QB SER 85 2.31 +/- 0.05 97.050% * 91.5898% (1.00 10.00 2.28 18.08) = 99.865% kept HA ASP- 86 - QB SER 85 4.28 +/- 0.11 2.506% * 4.7875% (0.38 1.00 2.79 13.41) = 0.135% HB THR 77 - QB SER 48 6.35 +/- 0.61 0.287% * 0.0223% (0.24 1.00 0.02 0.02) = 0.000% T HA1 GLY 51 - QB SER 48 8.42 +/- 0.39 0.045% * 0.1087% (0.12 10.00 0.02 0.02) = 0.000% HB THR 77 - QB SER 85 8.40 +/- 0.84 0.051% * 0.0916% (1.00 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QB SER 85 9.97 +/- 0.39 0.016% * 0.0629% (0.69 1.00 0.02 0.02) = 0.000% T HA ILE 103 - QB SER 85 15.71 +/- 0.44 0.001% * 0.8978% (0.98 10.00 0.02 0.02) = 0.000% T HA SER 85 - QB SER 48 14.00 +/- 0.88 0.002% * 0.2233% (0.24 10.00 0.02 0.02) = 0.000% HA GLU- 79 - QB SER 48 9.28 +/- 0.41 0.024% * 0.0153% (0.17 1.00 0.02 0.02) = 0.000% T HA ILE 103 - QB SER 117 13.46 +/- 0.45 0.003% * 0.1385% (0.15 10.00 0.02 0.02) = 0.000% HA ASP- 44 - QB SER 85 13.40 +/- 0.36 0.003% * 0.0908% (0.99 1.00 0.02 0.02) = 0.000% T HA1 GLY 51 - QB SER 85 18.86 +/- 0.70 0.000% * 0.4458% (0.49 10.00 0.02 0.02) = 0.000% T HA THR 39 - QB SER 85 23.01 +/- 0.40 0.000% * 0.5555% (0.61 10.00 0.02 0.02) = 0.000% HA ASP- 44 - QB SER 48 13.50 +/- 0.23 0.002% * 0.0221% (0.24 1.00 0.02 0.02) = 0.000% HA ASP- 44 - QB SER 117 13.65 +/- 0.37 0.002% * 0.0140% (0.15 1.00 0.02 0.02) = 0.000% T HA THR 39 - QB SER 117 18.93 +/- 0.44 0.000% * 0.0857% (0.09 10.00 0.02 0.02) = 0.000% T HA ILE 103 - QB SER 48 22.80 +/- 0.63 0.000% * 0.2189% (0.24 10.00 0.02 0.02) = 0.000% T HA SER 85 - QB SER 117 21.31 +/- 0.69 0.000% * 0.1413% (0.15 10.00 0.02 0.02) = 0.000% HA ALA 57 - QB SER 48 12.35 +/- 0.29 0.004% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% T HA1 GLY 51 - QB SER 117 19.27 +/- 0.58 0.000% * 0.0688% (0.08 10.00 0.02 0.02) = 0.000% HA ALA 57 - QB SER 85 18.93 +/- 0.53 0.000% * 0.0204% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 57 - QB SER 117 14.29 +/- 0.46 0.002% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QB SER 48 17.38 +/- 0.71 0.001% * 0.0084% (0.09 1.00 0.02 0.02) = 0.000% T HA THR 39 - QB SER 48 27.54 +/- 0.19 0.000% * 0.1355% (0.15 10.00 0.02 0.02) = 0.000% HB THR 77 - QB SER 117 21.13 +/- 0.57 0.000% * 0.0141% (0.15 1.00 0.02 0.02) = 0.000% HA MET 11 - QB SER 85 32.52 +/- 2.28 0.000% * 0.0898% (0.98 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QB SER 85 27.14 +/- 0.92 0.000% * 0.0283% (0.31 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QB SER 117 21.44 +/- 0.54 0.000% * 0.0053% (0.06 1.00 0.02 0.02) = 0.000% HA ALA 12 - QB SER 85 31.24 +/- 1.22 0.000% * 0.0377% (0.41 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QB SER 48 24.81 +/- 1.19 0.000% * 0.0069% (0.08 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QB SER 117 26.18 +/- 0.60 0.000% * 0.0097% (0.11 1.00 0.02 0.02) = 0.000% HA MET 11 - QB SER 48 32.32 +/- 1.74 0.000% * 0.0219% (0.24 1.00 0.02 0.02) = 0.000% HA ALA 12 - QB SER 48 29.95 +/- 1.44 0.000% * 0.0092% (0.10 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QB SER 117 26.36 +/- 0.55 0.000% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% HA MET 11 - QB SER 117 32.40 +/- 2.08 0.000% * 0.0139% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 12 - QB SER 117 30.85 +/- 1.40 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 3.02 +/- 0.04 99.980% * 99.6568% (1.00 10.00 3.36 40.95) = 100.000% kept HB2 ASN 28 - HA ASP- 86 13.89 +/- 0.68 0.011% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HA ASP- 86 17.19 +/- 0.75 0.003% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HA ASP- 86 19.59 +/- 1.34 0.001% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA ASP- 86 16.41 +/- 0.39 0.004% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HA ASP- 86 24.75 +/- 1.15 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 2.66 +/- 0.09 99.958% * 98.9853% (1.00 10.00 2.00 40.95) = 100.000% kept HG3 MET 96 - HA ASP- 86 10.68 +/- 0.46 0.026% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HA ASP- 86 11.93 +/- 0.33 0.013% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% T HB3 ASP- 62 - HA ASP- 86 24.48 +/- 0.71 0.000% * 0.7565% (0.76 10.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HA ASP- 86 18.06 +/- 0.80 0.001% * 0.0955% (0.97 1.00 0.02 0.02) = 0.000% HB VAL 107 - HA ASP- 86 17.03 +/- 0.24 0.001% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HA ASP- 86 23.07 +/- 0.62 0.000% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HA ASP- 86 22.41 +/- 0.59 0.000% * 0.0173% (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 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 3.02 +/- 0.04 97.754% * 99.5343% (1.00 10.00 3.36 40.95) = 99.999% kept HA SER 85 - HB2 ASP- 86 5.73 +/- 0.19 2.138% * 0.0374% (0.38 1.00 0.02 13.41) = 0.001% HA ASP- 44 - HB2 ASP- 86 11.38 +/- 0.34 0.035% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HB THR 77 - HB2 ASP- 86 11.16 +/- 0.60 0.041% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 ASP- 86 12.04 +/- 0.80 0.027% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HA LEU 104 - HB2 ASP- 86 15.95 +/- 0.87 0.005% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HB2 ASP- 86 26.21 +/- 0.91 0.000% * 0.0987% (0.99 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB2 ASP- 86 30.65 +/- 1.60 0.000% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HA MET 11 - HB2 ASP- 86 31.92 +/- 2.69 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 99.989% * 99.6638% (1.00 10.00 2.73 40.95) = 100.000% kept HG3 MET 96 - HB2 ASP- 86 8.79 +/- 0.53 0.007% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HB2 ASP- 86 9.78 +/- 0.34 0.003% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HB2 ASP- 86 16.11 +/- 0.63 0.000% * 0.0962% (0.97 1.00 0.02 0.02) = 0.000% HB VAL 107 - HB2 ASP- 86 15.29 +/- 0.39 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HB2 ASP- 86 22.01 +/- 0.85 0.000% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HB2 ASP- 86 21.50 +/- 0.59 0.000% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HB2 ASP- 86 20.45 +/- 0.50 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 2.66 +/- 0.09 99.114% * 99.5343% (1.00 10.00 2.00 40.95) = 100.000% kept HA SER 85 - HB3 ASP- 86 5.97 +/- 0.40 0.847% * 0.0374% (0.38 1.00 0.02 13.41) = 0.000% HB THR 77 - HB3 ASP- 86 11.82 +/- 0.94 0.014% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB3 ASP- 86 12.40 +/- 0.57 0.011% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB3 ASP- 86 12.55 +/- 1.10 0.011% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HA LEU 104 - HB3 ASP- 86 16.47 +/- 1.18 0.002% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HB3 ASP- 86 26.76 +/- 1.00 0.000% * 0.0987% (0.99 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB3 ASP- 86 31.07 +/- 1.65 0.000% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HA MET 11 - HB3 ASP- 86 32.22 +/- 2.79 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 40.95) = 100.000% kept HB2 ASN 28 - HB3 ASP- 86 11.91 +/- 0.57 0.001% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HB3 ASP- 86 15.41 +/- 0.95 0.000% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HB3 ASP- 86 17.59 +/- 1.33 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HB3 ASP- 86 15.27 +/- 0.89 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HB3 ASP- 86 23.01 +/- 1.19 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 = 65.7: * O T HB2 TRP 87 - HA TRP 87 2.27 +/- 0.01 99.999% * 99.9010% (1.00 10.00 4.31 65.68) = 100.000% kept HB2 PHE 60 - HA TRP 87 16.96 +/- 0.48 0.001% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 1018 (2.50, 4.34, 57.63 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 65.7: * O T HB3 TRP 87 - HA TRP 87 2.97 +/- 0.01 99.998% * 99.8563% (1.00 10.00 4.26 65.68) = 100.000% kept HG2 GLU- 25 - HA TRP 87 18.86 +/- 0.81 0.002% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HA TRP 87 23.42 +/- 0.54 0.000% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.09 A, kept. Peak 1019 (4.34, 3.41, 28.05 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 65.7: * O T HA TRP 87 - HB2 TRP 87 2.27 +/- 0.01 99.996% * 99.8808% (1.00 10.00 4.31 65.68) = 100.000% kept HA LEU 104 - HB2 TRP 87 12.39 +/- 0.52 0.004% * 0.0411% (0.41 1.00 0.02 0.02) = 0.000% HA PHE 59 - HB2 TRP 87 17.35 +/- 0.38 0.001% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HB2 TRP 87 26.56 +/- 0.88 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 = 65.7: * O T HB3 TRP 87 - HB2 TRP 87 1.75 +/- 0.00 100.000% * 99.8563% (1.00 10.00 3.97 65.68) = 100.000% kept HG3 GLN 116 - HB2 TRP 87 21.49 +/- 0.51 0.000% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% HG2 GLU- 25 - HB2 TRP 87 18.89 +/- 0.69 0.000% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.58 A violated in 0 structures by 0.00 A, kept. Peak 1022 (4.34, 2.50, 28.05 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 65.7: * O T HA TRP 87 - HB3 TRP 87 2.97 +/- 0.01 99.987% * 99.3033% (1.00 10.00 4.26 65.68) = 100.000% kept T HA PHE 59 - HB3 TRP 87 17.16 +/- 0.36 0.003% * 0.6424% (0.65 10.00 0.02 0.02) = 0.000% HA LEU 104 - HB3 TRP 87 13.88 +/- 0.48 0.010% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HB3 TRP 87 26.25 +/- 0.86 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 = 65.7: * O T HB2 TRP 87 - HB3 TRP 87 1.75 +/- 0.00 100.000% * 99.9010% (1.00 10.00 3.97 65.68) = 100.000% kept HB2 PHE 60 - HB3 TRP 87 14.20 +/- 0.49 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 = 2.03, residual support = 11.0: * O T QB ALA 88 - HA ALA 88 2.11 +/- 0.01 99.949% * 99.6403% (1.00 10.00 2.03 11.03) = 100.000% kept QG2 THR 77 - HA ALA 88 7.66 +/- 0.49 0.047% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA ALA 88 11.90 +/- 0.97 0.004% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ALA 88 16.34 +/- 0.60 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HA ALA 88 17.45 +/- 0.34 0.000% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA ALA 88 22.81 +/- 0.31 0.000% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA ALA 88 25.88 +/- 0.59 0.000% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA ALA 88 19.97 +/- 0.43 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 = 2.03, residual support = 11.0: * O T HA ALA 88 - QB ALA 88 2.11 +/- 0.01 99.627% * 97.3461% (1.00 10.00 2.03 11.03) = 100.000% kept QB SER 85 - QB ALA 88 5.40 +/- 0.09 0.362% * 0.0271% (0.28 1.00 0.02 0.02) = 0.000% T HB2 SER 82 - QB ALA 88 10.20 +/- 0.40 0.008% * 0.5511% (0.57 10.00 0.02 0.02) = 0.000% T HD2 PRO 52 - QB ALA 88 13.50 +/- 0.59 0.002% * 0.8986% (0.92 10.00 0.02 0.02) = 0.000% T HA SER 48 - QB ALA 88 14.84 +/- 0.95 0.001% * 0.8986% (0.92 10.00 0.02 0.02) = 0.000% HA GLN 32 - QB ALA 88 18.41 +/- 0.30 0.000% * 0.0971% (1.00 1.00 0.02 0.02) = 0.000% HA VAL 18 - QB ALA 88 18.47 +/- 0.47 0.000% * 0.0474% (0.49 1.00 0.02 0.02) = 0.000% HA GLU- 29 - QB ALA 88 18.86 +/- 0.27 0.000% * 0.0436% (0.45 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QB ALA 88 21.07 +/- 0.30 0.000% * 0.0300% (0.31 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - QB ALA 88 22.28 +/- 0.60 0.000% * 0.0332% (0.34 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QB ALA 88 24.64 +/- 0.55 0.000% * 0.0271% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.81 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 = 214.2: * O T HB ILE 89 - HA ILE 89 3.00 +/- 0.01 99.743% * 99.6008% (0.80 10.00 5.44 214.17) = 100.000% kept T HB VAL 43 - HA ILE 89 9.17 +/- 0.37 0.127% * 0.2769% (0.22 10.00 0.02 0.02) = 0.000% QD LYS+ 81 - HA ILE 89 10.05 +/- 0.70 0.081% * 0.0218% (0.18 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - HA ILE 89 10.82 +/- 0.41 0.047% * 0.0346% (0.28 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HA ILE 89 19.59 +/- 0.43 0.001% * 0.0467% (0.38 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HA ILE 89 19.28 +/- 0.50 0.001% * 0.0192% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 1031 (0.63, 3.87, 59.74 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.28, residual support = 214.2: * O T QG2 ILE 89 - HA ILE 89 2.19 +/- 0.06 99.977% * 99.9320% (1.00 10.00 6.28 214.17) = 100.000% kept QG1 VAL 83 - HA ILE 89 8.95 +/- 0.35 0.022% * 0.0526% (0.53 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HA ILE 89 16.21 +/- 0.65 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 1032 (1.22, 3.87, 59.74 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.8, residual support = 214.2: * O T HG12 ILE 89 - HA ILE 89 2.82 +/- 0.14 99.971% * 99.3078% (1.00 10.00 5.80 214.17) = 100.000% kept HG3 LYS+ 111 - HA ILE 89 13.49 +/- 0.53 0.009% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA ILE 89 12.43 +/- 0.90 0.017% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HA ILE 89 21.19 +/- 0.57 0.001% * 0.4083% (0.41 10.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HA ILE 89 19.43 +/- 1.37 0.001% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA ILE 89 20.91 +/- 0.97 0.001% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HA ILE 89 20.28 +/- 0.96 0.001% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA ILE 89 20.40 +/- 0.58 0.001% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 1033 (3.87, 1.74, 34.76 ppm): 16 chemical-shift based assignments, quality = 0.801, support = 5.44, residual support = 214.2: * O T HA ILE 89 - HB ILE 89 3.00 +/- 0.01 99.652% * 99.2091% (0.80 10.00 5.44 214.17) = 100.000% kept T HA ILE 89 - HB VAL 43 9.17 +/- 0.37 0.127% * 0.2167% (0.17 10.00 0.02 0.02) = 0.000% HB3 SER 82 - HB ILE 89 9.19 +/- 0.22 0.123% * 0.0681% (0.55 1.00 0.02 0.02) = 0.000% HB THR 118 - HB VAL 43 12.48 +/- 0.33 0.020% * 0.0173% (0.14 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HB VAL 43 12.63 +/- 0.69 0.019% * 0.0149% (0.12 1.00 0.02 0.02) = 0.000% HB THR 118 - HB ILE 89 16.62 +/- 0.28 0.003% * 0.0794% (0.64 1.00 0.02 0.02) = 0.000% HB THR 39 - HB VAL 43 13.44 +/- 0.38 0.013% * 0.0209% (0.17 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HB ILE 89 14.01 +/- 0.37 0.010% * 0.0196% (0.16 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HB VAL 43 15.48 +/- 0.71 0.006% * 0.0217% (0.17 1.00 0.02 0.02) = 0.000% HB THR 39 - HB ILE 89 21.17 +/- 0.53 0.001% * 0.0957% (0.77 1.00 0.02 0.02) = 0.000% HA GLN 30 - HB VAL 43 12.38 +/- 0.45 0.021% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HB ILE 89 22.89 +/- 0.71 0.001% * 0.0992% (0.80 1.00 0.02 0.02) = 0.000% HA GLN 30 - HB ILE 89 17.78 +/- 0.47 0.002% * 0.0153% (0.12 1.00 0.02 0.02) = 0.000% QB SER 13 - HB ILE 89 26.00 +/- 1.56 0.000% * 0.0938% (0.76 1.00 0.02 0.02) = 0.000% QB SER 13 - HB VAL 43 20.66 +/- 1.67 0.001% * 0.0205% (0.17 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HB VAL 43 17.78 +/- 0.33 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 = 5.75, residual support = 214.2: * O T QG2 ILE 89 - HB ILE 89 2.10 +/- 0.02 99.637% * 99.5317% (0.80 10.00 5.75 214.17) = 100.000% kept T QG2 ILE 89 - HB VAL 43 6.17 +/- 0.29 0.161% * 0.2174% (0.17 10.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB ILE 89 6.74 +/- 0.28 0.095% * 0.0524% (0.42 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB VAL 43 6.94 +/- 0.77 0.098% * 0.0114% (0.09 1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HB VAL 43 10.57 +/- 0.84 0.007% * 0.0335% (0.03 10.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HB ILE 89 16.34 +/- 0.70 0.000% * 0.1536% (0.12 10.00 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 1036 (1.22, 1.74, 34.76 ppm): 16 chemical-shift based assignments, quality = 0.801, support = 5.18, residual support = 214.2: * O T HG12 ILE 89 - HB ILE 89 2.78 +/- 0.13 99.376% * 98.9436% (0.80 10.00 5.18 214.17) = 99.999% kept T HG12 ILE 89 - HB VAL 43 7.27 +/- 0.32 0.328% * 0.2161% (0.17 10.00 0.02 0.02) = 0.001% HG2 LYS+ 74 - HB VAL 43 8.18 +/- 0.67 0.185% * 0.0097% (0.08 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB ILE 89 10.76 +/- 1.03 0.036% * 0.0444% (0.36 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HB VAL 43 13.17 +/- 0.66 0.009% * 0.0888% (0.07 10.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB ILE 89 15.89 +/- 0.52 0.003% * 0.0981% (0.79 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HB ILE 89 20.74 +/- 0.41 0.001% * 0.4068% (0.33 10.00 0.02 0.02) = 0.000% HG LEU 71 - HB VAL 43 12.00 +/- 1.02 0.020% * 0.0105% (0.09 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HB VAL 43 11.25 +/- 0.72 0.025% * 0.0081% (0.07 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HB VAL 43 12.81 +/- 0.59 0.011% * 0.0054% (0.04 1.00 0.02 0.02) = 0.000% HG LEU 71 - HB ILE 89 19.15 +/- 1.23 0.001% * 0.0482% (0.39 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB VAL 43 16.70 +/- 0.41 0.002% * 0.0214% (0.17 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HB ILE 89 18.66 +/- 1.01 0.001% * 0.0371% (0.30 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HB ILE 89 18.35 +/- 0.52 0.001% * 0.0247% (0.20 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HB ILE 89 21.01 +/- 1.28 0.001% * 0.0305% (0.25 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HB VAL 43 19.75 +/- 0.74 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 = 6.28, residual support = 214.2: * O T HA ILE 89 - QG2 ILE 89 2.19 +/- 0.06 99.968% * 99.5272% (1.00 10.00 6.28 214.17) = 100.000% kept HB3 SER 82 - QG2 ILE 89 9.46 +/- 0.23 0.016% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HB THR 118 - QG2 ILE 89 12.23 +/- 0.23 0.003% * 0.0797% (0.80 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - QG2 ILE 89 10.04 +/- 0.31 0.011% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB THR 39 - QG2 ILE 89 17.40 +/- 0.48 0.000% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% HB3 SER 37 - QG2 ILE 89 19.04 +/- 0.57 0.000% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% HA GLN 30 - QG2 ILE 89 15.15 +/- 0.45 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QB SER 13 - QG2 ILE 89 21.19 +/- 1.20 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 = 5.75, residual support = 214.2: * O T HB ILE 89 - QG2 ILE 89 2.10 +/- 0.02 99.769% * 99.0138% (0.80 10.00 5.75 214.17) = 100.000% kept T HB VAL 43 - QG2 ILE 89 6.17 +/- 0.29 0.161% * 0.2753% (0.22 10.00 0.02 0.02) = 0.000% QG1 ILE 56 - QG2 ILE 89 8.16 +/- 0.24 0.030% * 0.0344% (0.28 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QG2 ILE 89 7.96 +/- 0.53 0.039% * 0.0217% (0.18 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 99 - QG2 ILE 89 15.75 +/- 0.48 0.001% * 0.4641% (0.38 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 99 - QG2 ILE 89 15.45 +/- 0.37 0.001% * 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 = 6.13, residual support = 214.2: * O T HG12 ILE 89 - QG2 ILE 89 3.03 +/- 0.16 99.546% * 99.3078% (1.00 10.00 6.13 214.17) = 100.000% kept HG2 LYS+ 74 - QG2 ILE 89 8.01 +/- 0.81 0.388% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - QG2 ILE 89 11.49 +/- 0.47 0.036% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QG2 ILE 89 16.87 +/- 0.47 0.004% * 0.4083% (0.41 10.00 0.02 0.02) = 0.000% HG LEU 71 - QG2 ILE 89 15.68 +/- 0.93 0.006% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - QG2 ILE 89 15.21 +/- 0.83 0.007% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QG2 ILE 89 14.86 +/- 0.52 0.008% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QG2 ILE 89 15.51 +/- 1.06 0.006% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.02 A, kept. Peak 1041 (3.87, 1.22, 26.04 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 5.8, residual support = 214.2: * O T HA ILE 89 - HG12 ILE 89 2.82 +/- 0.14 99.496% * 98.5945% (1.00 10.00 5.80 214.17) = 99.999% kept T HB THR 39 - HG3 LYS+ 99 7.58 +/- 0.93 0.362% * 0.3859% (0.39 10.00 0.02 0.02) = 0.001% HB3 SER 82 - HG12 ILE 89 10.35 +/- 0.49 0.045% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HG3 LYS+ 99 9.64 +/- 0.73 0.074% * 0.0400% (0.41 1.00 0.02 0.02) = 0.000% HB THR 118 - HG12 ILE 89 15.20 +/- 0.49 0.004% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% T HA ILE 89 - HG3 LYS+ 99 21.19 +/- 0.57 0.001% * 0.3999% (0.41 10.00 0.02 0.02) = 0.000% HB THR 118 - HG3 LYS+ 99 14.75 +/- 0.56 0.005% * 0.0320% (0.32 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HG12 ILE 89 15.17 +/- 0.47 0.004% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HB THR 39 - HG12 ILE 89 20.37 +/- 0.50 0.001% * 0.0952% (0.97 1.00 0.02 0.02) = 0.000% QB SER 13 - HG3 LYS+ 99 20.00 +/- 2.81 0.001% * 0.0378% (0.38 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HG12 ILE 89 22.17 +/- 0.60 0.000% * 0.0986% (1.00 1.00 0.02 0.02) = 0.000% HA GLN 30 - HG3 LYS+ 99 15.22 +/- 0.96 0.005% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HA GLN 30 - HG12 ILE 89 18.00 +/- 0.47 0.002% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% QB SER 13 - HG12 ILE 89 26.49 +/- 1.64 0.000% * 0.0933% (0.95 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HG3 LYS+ 99 23.49 +/- 0.91 0.000% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HG3 LYS+ 99 28.85 +/- 0.75 0.000% * 0.0079% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 1042 (1.74, 1.22, 26.04 ppm): 12 chemical-shift based assignments, quality = 0.702, support = 5.32, residual support = 208.7: * O T HB ILE 89 - HG12 ILE 89 2.78 +/- 0.13 30.422% * 87.8082% (0.80 10.00 5.18 214.17) = 86.249% kept O T HB2 LYS+ 99 - HG3 LYS+ 99 2.56 +/- 0.17 50.109% * 6.8619% (0.06 10.00 6.44 174.75) = 11.102% kept O HB3 LYS+ 99 - HG3 LYS+ 99 3.00 +/- 0.12 19.353% * 4.2391% (0.15 1.00 5.08 174.75) = 2.649% kept T HB VAL 43 - HG12 ILE 89 7.27 +/- 0.32 0.095% * 0.2441% (0.22 10.00 0.02 0.02) = 0.001% T HB VAL 43 - HG3 LYS+ 99 13.17 +/- 0.66 0.003% * 0.0990% (0.09 10.00 0.02 0.02) = 0.000% QD LYS+ 81 - HG12 ILE 89 10.54 +/- 0.50 0.011% * 0.0192% (0.18 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - HG12 ILE 89 11.66 +/- 0.33 0.005% * 0.0305% (0.28 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 99 - HG12 ILE 89 17.24 +/- 0.32 0.001% * 0.1692% (0.15 10.00 0.02 0.02) = 0.000% T HB ILE 89 - HG3 LYS+ 99 20.74 +/- 0.41 0.000% * 0.3561% (0.32 10.00 0.02 0.02) = 0.000% T QG1 ILE 56 - HG3 LYS+ 99 17.63 +/- 0.84 0.000% * 0.1237% (0.11 10.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG12 ILE 89 17.51 +/- 0.49 0.000% * 0.0412% (0.38 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - HG3 LYS+ 99 25.64 +/- 0.62 0.000% * 0.0078% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 1043 (0.63, 1.22, 26.04 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.13, residual support = 214.2: * O T QG2 ILE 89 - HG12 ILE 89 3.03 +/- 0.16 73.542% * 99.5013% (1.00 10.00 6.13 214.17) = 99.997% kept QD1 LEU 104 - HG3 LYS+ 99 3.68 +/- 0.36 25.946% * 0.0062% (0.06 1.00 0.02 18.87) = 0.002% QG1 VAL 83 - HG12 ILE 89 7.20 +/- 0.55 0.499% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% T QG2 ILE 89 - HG3 LYS+ 99 16.87 +/- 0.47 0.003% * 0.4035% (0.41 10.00 0.02 0.02) = 0.000% QD1 LEU 104 - HG12 ILE 89 14.70 +/- 0.65 0.006% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HG3 LYS+ 99 15.74 +/- 0.89 0.004% * 0.0212% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 1044 (1.22, 1.22, 26.04 ppm): 2 diagonal assignments: * HG12 ILE 89 - HG12 ILE 89 (1.00) kept HG3 LYS+ 99 - HG3 LYS+ 99 (0.17) kept Peak 1045 (4.46, 4.46, 56.09 ppm): 1 diagonal assignment: * HA GLN 90 - HA GLN 90 (0.96) kept Peak 1046 (2.15, 4.46, 56.09 ppm): 6 chemical-shift based assignments, quality = 0.785, support = 3.96, residual support = 89.8: * O T HB2 GLN 90 - HA GLN 90 2.66 +/- 0.15 99.956% * 98.5005% (0.78 10.00 3.96 89.82) = 99.999% kept T HB3 GLU- 79 - HA GLN 90 10.04 +/- 1.09 0.043% * 1.1636% (0.93 10.00 0.02 0.02) = 0.001% HB3 GLU- 29 - HA GLN 90 21.08 +/- 1.27 0.000% * 0.1164% (0.93 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HA GLN 90 21.01 +/- 0.82 0.000% * 0.0746% (0.59 1.00 0.02 0.02) = 0.000% QB GLU- 36 - HA GLN 90 24.50 +/- 0.60 0.000% * 0.1206% (0.96 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA GLN 90 28.77 +/- 0.47 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 = 3.96, residual support = 89.8: * O T HB3 GLN 90 - HA GLN 90 2.80 +/- 0.27 98.965% * 99.0333% (0.82 10.00 3.96 89.82) = 99.999% kept QB LYS+ 81 - HA GLN 90 6.40 +/- 0.69 0.817% * 0.1063% (0.88 1.00 0.02 0.02) = 0.001% HB2 MET 92 - HA GLN 90 8.15 +/- 0.51 0.183% * 0.0577% (0.48 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA GLN 90 12.18 +/- 0.44 0.016% * 0.1094% (0.90 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA GLN 90 13.61 +/- 0.90 0.010% * 0.1122% (0.93 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA GLN 90 15.69 +/- 1.04 0.004% * 0.0719% (0.59 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA GLN 90 17.78 +/- 0.89 0.002% * 0.0767% (0.63 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA GLN 90 18.08 +/- 0.67 0.002% * 0.0671% (0.55 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA GLN 90 19.45 +/- 0.30 0.001% * 0.0767% (0.63 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA GLN 90 21.18 +/- 0.89 0.001% * 0.0906% (0.75 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA GLN 90 20.33 +/- 0.68 0.001% * 0.0366% (0.30 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA GLN 90 27.94 +/- 0.50 0.000% * 0.0990% (0.82 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA GLN 90 28.27 +/- 0.98 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 = 3.31, residual support = 89.8: * O T QG GLN 90 - HA GLN 90 2.59 +/- 0.52 99.896% * 99.3855% (0.88 10.00 3.31 89.82) = 100.000% kept HG3 MET 92 - HA GLN 90 8.82 +/- 0.83 0.089% * 0.0171% (0.15 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA GLN 90 12.48 +/- 0.81 0.012% * 0.1098% (0.97 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA GLN 90 18.18 +/- 1.10 0.001% * 0.1048% (0.93 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA GLN 90 19.78 +/- 0.83 0.001% * 0.0627% (0.55 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HA GLN 90 23.75 +/- 1.87 0.000% * 0.1086% (0.96 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HA GLN 90 23.58 +/- 1.24 0.000% * 0.1106% (0.98 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA GLN 90 20.60 +/- 0.95 0.001% * 0.0247% (0.22 1.00 0.02 0.02) = 0.000% QB MET 11 - HA GLN 90 31.87 +/- 2.21 0.000% * 0.0761% (0.67 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.06 A, kept. Peak 1049 (4.46, 2.15, 31.73 ppm): 10 chemical-shift based assignments, quality = 0.785, support = 3.96, residual support = 89.8: * O T HA GLN 90 - HB2 GLN 90 2.66 +/- 0.15 99.947% * 98.8405% (0.78 10.00 3.96 89.82) = 100.000% kept T HA GLN 90 - HB3 GLU- 79 10.04 +/- 1.09 0.043% * 0.7153% (0.57 10.00 0.02 0.02) = 0.000% HA ALA 110 - HB2 GLN 90 14.76 +/- 0.55 0.004% * 0.0931% (0.74 1.00 0.02 0.02) = 0.000% HA PHE 55 - HB2 GLN 90 19.64 +/- 0.77 0.001% * 0.0999% (0.79 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB3 GLU- 79 16.83 +/- 0.42 0.002% * 0.0355% (0.28 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB2 GLN 90 18.27 +/- 0.38 0.001% * 0.0491% (0.39 1.00 0.02 0.02) = 0.000% HA ALA 110 - HB3 GLU- 79 19.94 +/- 0.80 0.001% * 0.0674% (0.53 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB2 GLN 90 16.12 +/- 0.59 0.002% * 0.0156% (0.12 1.00 0.02 0.02) = 0.000% HA PHE 55 - HB3 GLU- 79 22.47 +/- 0.76 0.000% * 0.0723% (0.57 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB3 GLU- 79 21.17 +/- 0.52 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 = 89.8: * O T HB3 GLN 90 - HB2 GLN 90 1.75 +/- 0.00 99.857% * 96.7995% (0.67 10.00 3.99 89.82) = 100.000% kept QB LYS+ 81 - HB2 GLN 90 6.11 +/- 1.13 0.100% * 0.1039% (0.72 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB3 GLU- 79 6.79 +/- 0.34 0.031% * 0.0752% (0.52 1.00 0.02 1.40) = 0.000% T HB3 GLN 90 - HB3 GLU- 79 11.44 +/- 1.46 0.002% * 0.7005% (0.48 10.00 0.02 0.02) = 0.000% HB2 MET 92 - HB2 GLN 90 8.73 +/- 0.89 0.008% * 0.0564% (0.39 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HB2 GLN 90 13.27 +/- 0.58 0.001% * 0.1070% (0.74 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HB3 GLU- 79 12.47 +/- 0.65 0.001% * 0.0543% (0.37 1.00 0.02 0.02) = 0.000% HB ILE 56 - HB2 GLN 90 15.42 +/- 0.78 0.000% * 0.1096% (0.76 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HB3 GLU- 79 16.48 +/- 0.81 0.000% * 0.0641% (0.44 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HB3 GLU- 79 17.19 +/- 0.61 0.000% * 0.0774% (0.53 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 GLN 90 17.27 +/- 1.03 0.000% * 0.0703% (0.49 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HB3 GLU- 79 16.94 +/- 0.91 0.000% * 0.0408% (0.28 1.00 0.02 0.02) = 0.000% HB ILE 56 - HB3 GLU- 79 19.02 +/- 0.82 0.000% * 0.0793% (0.55 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 38 - HB2 GLN 90 29.68 +/- 0.55 0.000% * 0.9680% (0.67 10.00 0.02 0.02) = 0.000% HB ILE 103 - HB2 GLN 90 19.14 +/- 0.83 0.000% * 0.0656% (0.45 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 GLN 90 19.77 +/- 0.93 0.000% * 0.0750% (0.52 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 GLN 90 21.00 +/- 0.50 0.000% * 0.0750% (0.52 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB3 GLU- 79 19.93 +/- 1.31 0.000% * 0.0509% (0.35 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 GLN 90 22.96 +/- 0.87 0.000% * 0.0886% (0.61 1.00 0.02 0.02) = 0.000% HB ILE 103 - HB3 GLU- 79 21.28 +/- 0.92 0.000% * 0.0475% (0.33 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB3 GLU- 79 23.46 +/- 0.45 0.000% * 0.0543% (0.37 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HB2 GLN 90 22.52 +/- 0.42 0.000% * 0.0358% (0.25 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB3 GLU- 79 26.31 +/- 0.52 0.000% * 0.0701% (0.48 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HB3 GLU- 79 22.86 +/- 0.79 0.000% * 0.0259% (0.18 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HB3 GLU- 79 26.88 +/- 0.72 0.000% * 0.0441% (0.30 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 GLN 90 30.67 +/- 0.87 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 = 3.63, residual support = 89.8: * O T QG GLN 90 - HB2 GLN 90 2.34 +/- 0.11 99.892% * 96.7466% (0.72 10.00 3.63 89.82) = 100.000% kept T QG GLN 90 - HB3 GLU- 79 9.42 +/- 2.27 0.057% * 0.7002% (0.52 10.00 0.02 0.02) = 0.000% HG3 MET 92 - HB2 GLN 90 9.13 +/- 0.84 0.039% * 0.0166% (0.12 1.00 0.02 0.02) = 0.000% T HB2 GLU- 29 - HB3 GLU- 79 13.33 +/- 1.04 0.003% * 0.1738% (0.13 10.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB3 GLU- 79 12.83 +/- 0.58 0.004% * 0.0774% (0.57 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 GLN 90 14.99 +/- 0.61 0.002% * 0.1069% (0.79 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB3 GLU- 79 16.02 +/- 0.72 0.001% * 0.0739% (0.55 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HB3 GLU- 79 17.96 +/- 1.72 0.001% * 0.0765% (0.57 1.00 0.02 0.02) = 0.000% T HB2 GLU- 29 - HB2 GLN 90 22.32 +/- 0.92 0.000% * 0.2402% (0.18 10.00 0.02 0.02) = 0.000% T QB MET 11 - HB3 GLU- 79 26.09 +/- 2.16 0.000% * 0.5363% (0.40 10.00 0.02 0.02) = 0.000% QG GLU- 15 - HB3 GLU- 79 19.49 +/- 1.18 0.000% * 0.0779% (0.58 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 GLN 90 20.65 +/- 0.94 0.000% * 0.1020% (0.76 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 GLN 90 21.78 +/- 0.66 0.000% * 0.0611% (0.45 1.00 0.02 0.02) = 0.000% T QB MET 11 - HB2 GLN 90 33.95 +/- 2.20 0.000% * 0.7410% (0.55 10.00 0.02 0.02) = 0.000% HG3 MET 92 - HB3 GLU- 79 17.69 +/- 1.08 0.001% * 0.0120% (0.09 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HB2 GLN 90 25.76 +/- 1.27 0.000% * 0.1076% (0.80 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HB2 GLN 90 25.89 +/- 1.80 0.000% * 0.1057% (0.78 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 GLU- 79 23.31 +/- 1.04 0.000% * 0.0442% (0.33 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 = 3.96, residual support = 89.8: * O T HA GLN 90 - HB3 GLN 90 2.80 +/- 0.27 99.986% * 99.7400% (0.82 10.00 3.96 89.82) = 100.000% kept HA ALA 110 - HB3 GLN 90 14.65 +/- 0.83 0.006% * 0.0939% (0.77 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB3 GLN 90 17.21 +/- 0.58 0.002% * 0.0495% (0.41 1.00 0.02 0.02) = 0.000% HA PHE 55 - HB3 GLN 90 19.91 +/- 0.75 0.001% * 0.1009% (0.83 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB3 GLN 90 15.39 +/- 0.64 0.004% * 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 = 89.8: * O T HB2 GLN 90 - HB3 GLN 90 1.75 +/- 0.00 99.998% * 98.2851% (0.67 10.00 3.99 89.82) = 100.000% kept T HB3 GLU- 79 - HB3 GLN 90 11.44 +/- 1.46 0.002% * 1.1611% (0.79 10.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HB3 GLN 90 21.92 +/- 1.71 0.000% * 0.1161% (0.79 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HB3 GLN 90 21.61 +/- 1.32 0.000% * 0.0744% (0.51 1.00 0.02 0.02) = 0.000% QB GLU- 36 - HB3 GLN 90 24.99 +/- 0.90 0.000% * 0.1203% (0.82 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 38 - HB3 GLN 90 29.30 +/- 0.73 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 = 3.63, residual support = 89.8: * O T QG GLN 90 - HB3 GLN 90 2.44 +/- 0.12 99.960% * 99.3855% (0.75 10.00 3.63 89.82) = 100.000% kept HG3 MET 92 - HB3 GLN 90 9.52 +/- 1.04 0.036% * 0.0171% (0.13 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB3 GLN 90 14.45 +/- 0.70 0.002% * 0.1098% (0.83 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB3 GLN 90 19.97 +/- 1.08 0.000% * 0.1048% (0.79 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 GLN 90 21.24 +/- 0.76 0.000% * 0.0627% (0.47 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HB3 GLN 90 25.14 +/- 1.34 0.000% * 0.1106% (0.83 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HB3 GLN 90 25.45 +/- 1.89 0.000% * 0.1086% (0.82 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB3 GLN 90 21.44 +/- 1.27 0.000% * 0.0247% (0.19 1.00 0.02 0.02) = 0.000% QB MET 11 - HB3 GLN 90 33.35 +/- 2.38 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 = 3.31, residual support = 89.8: * O T HA GLN 90 - QG GLN 90 2.59 +/- 0.52 99.961% * 99.7400% (0.88 10.00 3.31 89.82) = 100.000% kept HA ALA 110 - QG GLN 90 13.06 +/- 0.98 0.018% * 0.0939% (0.83 1.00 0.02 0.02) = 0.000% HA VAL 107 - QG GLN 90 13.92 +/- 1.27 0.015% * 0.0157% (0.14 1.00 0.02 0.02) = 0.000% HA PHE 55 - QG GLN 90 17.47 +/- 0.55 0.002% * 0.1009% (0.89 1.00 0.02 0.02) = 0.000% HA VAL 42 - QG GLN 90 15.20 +/- 0.43 0.004% * 0.0495% (0.44 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 = 3.63, residual support = 89.8: * O T HB2 GLN 90 - QG GLN 90 2.34 +/- 0.11 99.942% * 97.8434% (0.72 10.00 3.63 89.82) = 99.999% kept T HB3 GLU- 79 - QG GLN 90 9.42 +/- 2.27 0.057% * 1.1559% (0.85 10.00 0.02 0.02) = 0.001% T HG3 GLU- 29 - QG GLN 90 18.87 +/- 1.59 0.000% * 0.7411% (0.54 10.00 0.02 0.02) = 0.000% HB3 GLU- 29 - QG GLN 90 19.08 +/- 1.99 0.000% * 0.1156% (0.85 1.00 0.02 0.02) = 0.000% QB GLU- 36 - QG GLN 90 22.08 +/- 0.82 0.000% * 0.1198% (0.88 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - QG GLN 90 26.03 +/- 0.65 0.000% * 0.0242% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.47 A violated in 0 structures by 0.01 A, kept. Peak 1059 (1.87, 2.27, 34.07 ppm): 13 chemical-shift based assignments, quality = 0.749, support = 3.63, residual support = 89.8: * O T HB3 GLN 90 - QG GLN 90 2.44 +/- 0.12 96.138% * 98.5216% (0.75 10.00 3.63 89.82) = 99.995% kept QB LYS+ 81 - QG GLN 90 5.11 +/- 1.70 3.614% * 0.1058% (0.80 1.00 0.02 0.02) = 0.004% T HB2 MET 92 - QG GLN 90 8.23 +/- 1.70 0.224% * 0.5741% (0.44 10.00 0.02 0.02) = 0.001% QB LYS+ 106 - QG GLN 90 11.21 +/- 0.99 0.014% * 0.1089% (0.83 1.00 0.02 0.02) = 0.000% HB ILE 56 - QG GLN 90 13.59 +/- 0.97 0.004% * 0.1116% (0.85 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG GLN 90 15.55 +/- 0.78 0.002% * 0.0715% (0.54 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QG GLN 90 16.35 +/- 1.28 0.001% * 0.0763% (0.58 1.00 0.02 0.02) = 0.000% HB ILE 103 - QG GLN 90 16.12 +/- 0.85 0.001% * 0.0668% (0.51 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QG GLN 90 17.93 +/- 0.88 0.001% * 0.0763% (0.58 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QG GLN 90 19.32 +/- 1.06 0.000% * 0.0901% (0.69 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG GLN 90 19.63 +/- 0.36 0.000% * 0.0364% (0.28 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG GLN 90 25.24 +/- 0.70 0.000% * 0.0985% (0.75 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QG GLN 90 26.25 +/- 0.78 0.000% * 0.0621% (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 = 2.25, residual support = 12.3: * O T QB ALA 91 - HA ALA 91 2.15 +/- 0.01 99.983% * 98.3255% (1.00 10.00 2.25 12.34) = 100.000% kept QG2 ILE 56 - HA ALA 91 9.48 +/- 0.71 0.015% * 0.0714% (0.73 1.00 0.02 0.02) = 0.000% T QG2 THR 23 - HA ALA 91 16.69 +/- 0.75 0.000% * 0.2189% (0.22 10.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA ALA 91 14.24 +/- 1.30 0.001% * 0.0596% (0.61 1.00 0.02 0.02) = 0.000% T QG2 THR 39 - HA ALA 91 23.16 +/- 0.46 0.000% * 0.9833% (1.00 10.00 0.02 0.02) = 0.000% QB ALA 34 - HA ALA 91 20.12 +/- 0.44 0.000% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA ALA 91 23.30 +/- 0.78 0.000% * 0.0821% (0.84 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA ALA 91 25.04 +/- 1.24 0.000% * 0.0557% (0.57 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA ALA 91 26.32 +/- 0.60 0.000% * 0.0636% (0.65 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA ALA 91 31.46 +/- 0.67 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 = 2.25, residual support = 12.3: * O T HA ALA 91 - QB ALA 91 2.15 +/- 0.01 99.858% * 99.0540% (1.00 10.00 2.25 12.34) = 100.000% kept HA TRP 27 - QG2 THR 23 7.06 +/- 0.45 0.092% * 0.0096% (0.10 1.00 0.02 2.47) = 0.000% HA VAL 107 - QB ALA 91 11.10 +/- 0.95 0.007% * 0.0956% (0.97 1.00 0.02 0.02) = 0.000% HA ALA 110 - QB ALA 91 9.59 +/- 0.98 0.024% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HA PRO 52 - QB ALA 91 9.88 +/- 1.00 0.014% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% HA TRP 27 - QG2 THR 39 12.36 +/- 0.59 0.003% * 0.0432% (0.44 1.00 0.02 0.02) = 0.000% T HA ALA 91 - QG2 THR 23 16.69 +/- 0.75 0.000% * 0.1041% (0.11 10.00 0.02 0.02) = 0.000% HA TRP 27 - QB ALA 91 16.63 +/- 0.41 0.000% * 0.0914% (0.92 1.00 0.02 0.02) = 0.000% T HA ALA 91 - QG2 THR 39 23.16 +/- 0.46 0.000% * 0.4678% (0.47 10.00 0.02 0.02) = 0.000% HA VAL 107 - QG2 THR 39 16.82 +/- 0.30 0.000% * 0.0451% (0.46 1.00 0.02 0.02) = 0.000% HA ALA 110 - QG2 THR 39 19.64 +/- 0.33 0.000% * 0.0093% (0.09 1.00 0.02 0.02) = 0.000% HA VAL 107 - QG2 THR 23 21.42 +/- 0.42 0.000% * 0.0101% (0.10 1.00 0.02 0.02) = 0.000% HA PRO 52 - QG2 THR 39 23.68 +/- 0.57 0.000% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% HA PRO 52 - QG2 THR 23 21.64 +/- 0.40 0.000% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% HA ALA 110 - QG2 THR 23 21.02 +/- 0.40 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 = 130.8: * O T HA PRO 93 - HD2 PRO 93 3.98 +/- 0.00 100.000% *100.0000% (0.73 10.00 5.31 130.80) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1066 (2.06, 3.58, 50.24 ppm): 11 chemical-shift based assignments, quality = 0.726, support = 5.4, residual support = 130.8: * O T HB2 PRO 93 - HD2 PRO 93 4.04 +/- 0.00 55.027% * 99.2584% (0.73 10.00 5.40 130.80) = 99.973% kept HG3 PRO 52 - HD2 PRO 93 4.23 +/- 0.27 42.474% * 0.0306% (0.22 1.00 0.02 1.30) = 0.024% HB VAL 108 - HD2 PRO 93 7.06 +/- 0.56 2.197% * 0.0795% (0.58 1.00 0.02 0.02) = 0.003% HB2 ARG+ 54 - HD2 PRO 93 10.47 +/- 0.72 0.207% * 0.0861% (0.63 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - HD2 PRO 93 12.29 +/- 0.61 0.074% * 0.0306% (0.22 1.00 0.02 0.02) = 0.000% HB ILE 119 - HD2 PRO 93 15.49 +/- 0.54 0.018% * 0.0562% (0.41 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HD2 PRO 93 23.91 +/- 0.69 0.001% * 0.2760% (0.20 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HD2 PRO 93 22.46 +/- 0.50 0.002% * 0.0562% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HD2 PRO 93 27.43 +/- 0.11 0.001% * 0.0483% (0.35 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HD2 PRO 93 29.26 +/- 1.27 0.000% * 0.0373% (0.27 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HD2 PRO 93 37.44 +/- 2.15 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 = 130.8: * O T HG2 PRO 93 - HD2 PRO 93 2.30 +/- 0.00 98.276% * 99.4388% (0.73 10.00 4.00 130.80) = 99.999% kept HB3 PRO 52 - HD2 PRO 93 4.59 +/- 0.31 1.722% * 0.0307% (0.22 1.00 0.02 1.30) = 0.001% QB LYS+ 66 - HD2 PRO 93 17.72 +/- 0.47 0.000% * 0.0892% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HD2 PRO 93 17.66 +/- 0.43 0.000% * 0.0831% (0.61 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 PRO 93 17.58 +/- 0.62 0.001% * 0.0563% (0.41 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HD2 PRO 93 20.83 +/- 0.41 0.000% * 0.0918% (0.67 1.00 0.02 0.02) = 0.000% HB VAL 41 - HD2 PRO 93 20.51 +/- 0.81 0.000% * 0.0722% (0.53 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HD2 PRO 93 22.57 +/- 0.51 0.000% * 0.0796% (0.58 1.00 0.02 0.02) = 0.000% HG LEU 123 - HD2 PRO 93 20.74 +/- 0.75 0.000% * 0.0307% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HD2 PRO 93 22.82 +/- 0.64 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 = 130.8: * O T HD3 PRO 93 - HD2 PRO 93 1.75 +/- 0.00 99.910% * 98.6805% (0.65 10.00 4.00 130.80) = 100.000% kept HB3 CYS 53 - HD2 PRO 93 6.64 +/- 0.89 0.045% * 0.1091% (0.72 1.00 0.02 0.02) = 0.000% QB PHE 55 - HD2 PRO 93 7.57 +/- 1.34 0.041% * 0.0881% (0.58 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HD2 PRO 93 10.12 +/- 0.60 0.003% * 0.0579% (0.38 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HD2 PRO 93 11.86 +/- 0.96 0.001% * 0.1100% (0.73 1.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HD2 PRO 93 23.57 +/- 0.81 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 = 130.8: * O T HA PRO 93 - HD3 PRO 93 3.79 +/- 0.00 99.997% * 99.8223% (0.90 10.00 5.31 130.80) = 100.000% kept T HA PRO 93 - HD3 PRO 68 21.11 +/- 0.72 0.003% * 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 = 0.865, support = 5.2, residual support = 124.1: * O T HB2 PRO 93 - HD3 PRO 93 3.53 +/- 0.00 29.739% * 95.1516% (0.90 10.00 5.40 130.80) = 94.836% kept HG3 PRO 52 - HD3 PRO 93 3.04 +/- 0.31 69.908% * 2.2026% (0.28 1.00 1.50 1.30) = 5.161% kept T HB2 ARG+ 54 - HD3 PRO 93 9.33 +/- 0.83 0.121% * 0.8254% (0.78 10.00 0.02 0.02) = 0.003% HB VAL 108 - HD3 PRO 93 8.55 +/- 0.65 0.162% * 0.0762% (0.72 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - HD3 PRO 93 12.11 +/- 0.57 0.021% * 0.0294% (0.28 1.00 0.02 0.02) = 0.000% T HB2 GLU- 14 - HD3 PRO 68 15.47 +/- 1.53 0.004% * 0.0636% (0.06 10.00 0.02 0.02) = 0.000% HB ILE 119 - HD3 PRO 68 12.10 +/- 1.08 0.026% * 0.0096% (0.09 1.00 0.02 0.02) = 0.000% HB ILE 119 - HD3 PRO 93 16.21 +/- 0.50 0.003% * 0.0539% (0.51 1.00 0.02 0.02) = 0.000% T HB2 PRO 93 - HD3 PRO 68 20.48 +/- 0.74 0.001% * 0.1693% (0.16 10.00 0.02 0.02) = 0.000% T HG2 MET 11 - HD3 PRO 68 19.67 +/- 2.74 0.002% * 0.0696% (0.07 10.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HD3 PRO 93 23.75 +/- 0.71 0.000% * 0.2646% (0.25 10.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HD3 PRO 68 18.21 +/- 0.83 0.002% * 0.0471% (0.04 10.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HD3 PRO 68 23.15 +/- 1.02 0.000% * 0.1469% (0.14 10.00 0.02 0.02) = 0.000% T HB2 GLU- 14 - HD3 PRO 93 28.82 +/- 1.30 0.000% * 0.3571% (0.34 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HD3 PRO 68 16.39 +/- 0.82 0.003% * 0.0096% (0.09 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HD3 PRO 93 22.45 +/- 0.50 0.000% * 0.0539% (0.51 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HD3 PRO 68 17.06 +/- 1.51 0.003% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - HD3 PRO 68 15.82 +/- 0.46 0.004% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% T HG2 MET 11 - HD3 PRO 93 37.15 +/- 2.03 0.000% * 0.3912% (0.37 10.00 0.02 0.02) = 0.000% HB VAL 108 - HD3 PRO 68 21.65 +/- 0.87 0.001% * 0.0136% (0.13 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HD3 PRO 93 28.29 +/- 0.11 0.000% * 0.0463% (0.44 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - HD3 PRO 68 25.89 +/- 0.67 0.000% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 1072 (1.81, 3.34, 50.24 ppm): 20 chemical-shift based assignments, quality = 0.883, support = 3.93, residual support = 127.9: * O T HG2 PRO 93 - HD3 PRO 93 2.91 +/- 0.00 75.540% * 88.9398% (0.90 10.00 4.00 130.80) = 97.748% kept T HB3 PRO 52 - HD3 PRO 93 3.91 +/- 0.33 15.022% * 10.2941% (0.28 10.00 0.75 1.30) = 2.250% kept QB LYS+ 66 - HD3 PRO 68 4.60 +/- 0.63 8.499% * 0.0142% (0.14 1.00 0.02 0.02) = 0.002% QB LYS+ 65 - HD3 PRO 68 6.70 +/- 1.07 0.768% * 0.0132% (0.13 1.00 0.02 0.02) = 0.000% HG LEU 123 - HD3 PRO 68 9.54 +/- 1.47 0.093% * 0.0049% (0.05 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HD3 PRO 68 11.35 +/- 0.64 0.022% * 0.0127% (0.13 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HD3 PRO 68 10.88 +/- 1.21 0.036% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HD3 PRO 93 17.51 +/- 0.40 0.002% * 0.0743% (0.75 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HD3 PRO 93 17.97 +/- 0.42 0.001% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HB VAL 41 - HD3 PRO 68 13.41 +/- 1.17 0.009% * 0.0115% (0.12 1.00 0.02 0.02) = 0.000% T HG2 PRO 93 - HD3 PRO 68 21.67 +/- 0.89 0.000% * 0.1583% (0.16 10.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD3 PRO 93 18.62 +/- 0.63 0.001% * 0.0504% (0.51 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HD3 PRO 93 21.85 +/- 0.41 0.000% * 0.0821% (0.83 1.00 0.02 0.02) = 0.000% HB VAL 41 - HD3 PRO 93 20.99 +/- 0.76 0.001% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HD3 PRO 68 17.07 +/- 1.66 0.002% * 0.0146% (0.15 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HD3 PRO 93 22.82 +/- 0.52 0.000% * 0.0712% (0.72 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD3 PRO 68 18.23 +/- 1.71 0.001% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% HG LEU 123 - HD3 PRO 93 21.41 +/- 0.69 0.000% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HD3 PRO 93 22.34 +/- 0.68 0.000% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HD3 PRO 68 25.25 +/- 0.65 0.000% * 0.0489% (0.05 10.00 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 = 130.8: * O T HD2 PRO 93 - HD3 PRO 93 1.75 +/- 0.00 99.998% * 99.5607% (0.65 10.00 4.00 130.80) = 100.000% kept HA THR 77 - HD3 PRO 93 11.18 +/- 0.77 0.002% * 0.1230% (0.80 1.00 0.02 0.02) = 0.000% HB2 TRP 27 - HD3 PRO 93 20.67 +/- 0.43 0.000% * 0.0996% (0.65 1.00 0.02 0.02) = 0.000% T HD2 PRO 93 - HD3 PRO 68 23.57 +/- 0.81 0.000% * 0.1772% (0.12 10.00 0.02 0.02) = 0.000% HB2 TRP 27 - HD3 PRO 68 22.62 +/- 0.72 0.000% * 0.0177% (0.12 1.00 0.02 0.02) = 0.000% HA THR 77 - HD3 PRO 68 25.02 +/- 0.59 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 = 130.8: * O T HB2 PRO 93 - HA PRO 93 2.30 +/- 0.00 99.491% * 99.2584% (1.00 10.00 5.98 130.80) = 100.000% kept HB VAL 108 - HA PRO 93 7.19 +/- 1.00 0.156% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - HA PRO 93 6.44 +/- 0.69 0.335% * 0.0306% (0.31 1.00 0.02 1.30) = 0.000% HB2 ARG+ 54 - HA PRO 93 10.89 +/- 0.65 0.010% * 0.0861% (0.87 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - HA PRO 93 11.75 +/- 0.48 0.006% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA PRO 93 14.90 +/- 0.58 0.001% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HA PRO 93 20.08 +/- 0.69 0.000% * 0.2760% (0.28 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA PRO 93 18.72 +/- 0.49 0.000% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA PRO 93 24.93 +/- 0.14 0.000% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HA PRO 93 25.57 +/- 1.23 0.000% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HA PRO 93 33.87 +/- 2.13 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 = 130.8: * O T HG2 PRO 93 - HA PRO 93 3.97 +/- 0.00 97.109% * 99.4388% (1.00 10.00 5.31 130.80) = 99.999% kept HB3 PRO 52 - HA PRO 93 7.28 +/- 0.41 2.769% * 0.0307% (0.31 1.00 0.02 1.30) = 0.001% QB LYS+ 65 - HA PRO 93 15.57 +/- 0.33 0.027% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HA PRO 93 15.94 +/- 0.42 0.024% * 0.0892% (0.90 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA PRO 93 15.54 +/- 0.64 0.028% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 41 - HA PRO 93 17.35 +/- 0.73 0.015% * 0.0722% (0.73 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HA PRO 93 19.22 +/- 0.41 0.008% * 0.0918% (0.92 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HA PRO 93 19.18 +/- 0.49 0.008% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA PRO 93 19.78 +/- 0.63 0.007% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HA PRO 93 19.47 +/- 0.57 0.007% * 0.0276% (0.28 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 = 130.8: * O T HD2 PRO 93 - HA PRO 93 3.98 +/- 0.00 99.089% * 99.7770% (0.73 10.00 5.31 130.80) = 99.999% kept HA THR 77 - HA PRO 93 8.89 +/- 0.68 0.896% * 0.1232% (0.90 1.00 0.02 0.02) = 0.001% HB2 TRP 27 - HA PRO 93 17.21 +/- 0.37 0.015% * 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 = 0.892, support = 5.29, residual support = 130.2: * O T HD3 PRO 93 - HA PRO 93 3.79 +/- 0.00 81.856% * 96.4478% (0.90 10.00 5.31 130.80) = 99.501% kept HB3 CYS 53 - HA PRO 93 5.12 +/- 0.63 16.655% * 2.3691% (0.99 1.00 0.44 0.02) = 0.497% QB PHE 55 - HA PRO 93 8.68 +/- 1.22 0.842% * 0.0861% (0.80 1.00 0.02 0.02) = 0.001% HB2 PHE 59 - HA PRO 93 8.76 +/- 0.49 0.572% * 0.0566% (0.53 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HA PRO 93 12.38 +/- 0.67 0.071% * 0.1075% (1.00 1.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HA PRO 93 21.11 +/- 0.72 0.003% * 0.9329% (0.87 10.00 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.06 A, kept. Peak 1081 (2.06, 2.06, 34.10 ppm): 2 diagonal assignments: * HB2 PRO 93 - HB2 PRO 93 (1.00) kept HG3 GLN 30 - HG3 GLN 30 (0.02) kept Peak 1082 (1.81, 2.06, 34.10 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.4, residual support = 130.8: * O T HG2 PRO 93 - HB2 PRO 93 2.96 +/- 0.00 97.775% * 99.0260% (1.00 10.00 5.40 130.80) = 99.994% kept T HB3 PRO 52 - HB2 PRO 93 6.09 +/- 0.61 1.813% * 0.3056% (0.31 10.00 0.02 1.30) = 0.006% HB2 LEU 71 - HG3 GLN 30 8.21 +/- 0.78 0.255% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HB VAL 41 - HG3 GLN 30 9.55 +/- 1.03 0.108% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HB2 PRO 93 14.51 +/- 0.37 0.007% * 0.0827% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HB2 PRO 93 15.09 +/- 0.42 0.006% * 0.0888% (0.90 1.00 0.02 0.02) = 0.000% T HB3 GLN 17 - HG3 GLN 30 13.35 +/- 1.24 0.014% * 0.0215% (0.02 10.00 0.02 0.02) = 0.000% HG12 ILE 103 - HB2 PRO 93 16.87 +/- 0.66 0.003% * 0.0561% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 41 - HB2 PRO 93 18.24 +/- 0.77 0.002% * 0.0719% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HB2 PRO 93 19.74 +/- 0.65 0.001% * 0.0793% (0.80 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HB2 PRO 93 20.22 +/- 0.33 0.001% * 0.0914% (0.92 1.00 0.02 0.02) = 0.000% HG LEU 123 - HB2 PRO 93 18.75 +/- 0.66 0.002% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HB2 PRO 93 18.94 +/- 0.75 0.001% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% T HG2 PRO 93 - HG3 GLN 30 23.39 +/- 0.78 0.000% * 0.0772% (0.08 10.00 0.02 0.02) = 0.000% QB LYS+ 102 - HG3 GLN 30 16.99 +/- 0.60 0.003% * 0.0071% (0.07 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HG3 GLN 30 17.06 +/- 0.79 0.003% * 0.0064% (0.07 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 GLN 30 16.09 +/- 0.64 0.004% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 GLN 30 17.72 +/- 0.72 0.002% * 0.0069% (0.07 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 GLN 30 24.78 +/- 1.18 0.000% * 0.0024% (0.02 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 GLN 30 26.95 +/- 0.79 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 = 130.8: * O T HD2 PRO 93 - HB2 PRO 93 4.04 +/- 0.00 96.895% * 99.6822% (0.73 10.00 5.40 130.80) = 99.999% kept HA THR 77 - HB2 PRO 93 10.72 +/- 0.79 0.311% * 0.1231% (0.90 1.00 0.02 0.02) = 0.000% HB2 TRP 27 - HG3 GLN 30 7.39 +/- 0.43 2.761% * 0.0078% (0.06 1.00 0.02 0.02) = 0.000% HB2 TRP 27 - HB2 PRO 93 18.83 +/- 0.48 0.010% * 0.0997% (0.73 1.00 0.02 0.02) = 0.000% HA THR 77 - HG3 GLN 30 16.48 +/- 0.64 0.022% * 0.0096% (0.07 1.00 0.02 0.02) = 0.000% T HD2 PRO 93 - HG3 GLN 30 23.91 +/- 0.69 0.002% * 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 = 0.896, support = 5.39, residual support = 130.7: * O T HD3 PRO 93 - HB2 PRO 93 3.53 +/- 0.00 50.497% * 97.4649% (0.90 10.00 5.40 130.80) = 99.892% kept HB3 CYS 53 - HB2 PRO 93 3.69 +/- 0.71 46.597% * 0.1077% (0.99 1.00 0.02 0.02) = 0.102% QB PHE 55 - HB2 PRO 93 6.78 +/- 1.19 2.110% * 0.0870% (0.80 1.00 0.02 0.02) = 0.004% T HD2 ARG+ 54 - HB2 PRO 93 10.42 +/- 0.59 0.083% * 1.0868% (1.00 10.00 0.02 0.02) = 0.002% HB2 PHE 59 - HB2 PRO 93 7.34 +/- 0.52 0.705% * 0.0572% (0.53 1.00 0.02 0.02) = 0.001% T HD3 PRO 68 - HB2 PRO 93 20.48 +/- 0.74 0.001% * 0.9427% (0.87 10.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HG3 GLN 30 18.21 +/- 0.83 0.003% * 0.0735% (0.07 10.00 0.02 0.02) = 0.000% T HD3 PRO 93 - HG3 GLN 30 23.75 +/- 0.71 0.001% * 0.0759% (0.07 10.00 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HG3 GLN 30 28.07 +/- 1.00 0.000% * 0.0847% (0.08 10.00 0.02 0.02) = 0.000% HB3 CYS 53 - HG3 GLN 30 21.44 +/- 0.72 0.001% * 0.0084% (0.08 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HG3 GLN 30 20.62 +/- 0.81 0.001% * 0.0045% (0.04 1.00 0.02 0.02) = 0.000% QB PHE 55 - HG3 GLN 30 23.96 +/- 0.61 0.001% * 0.0068% (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 = 130.8: * O T HA PRO 93 - HG2 PRO 93 3.97 +/- 0.00 100.000% *100.0000% (1.00 10.00 5.31 130.80) = 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 = 130.8: * O T HB2 PRO 93 - HG2 PRO 93 2.96 +/- 0.00 95.330% * 98.7141% (1.00 10.00 5.40 130.80) = 99.986% kept T HG3 PRO 52 - HG2 PRO 93 5.18 +/- 0.52 3.995% * 0.3047% (0.31 10.00 0.02 1.30) = 0.013% HB VAL 108 - HG2 PRO 93 7.28 +/- 0.65 0.495% * 0.0790% (0.80 1.00 0.02 0.02) = 0.000% T HG2 PRO 58 - HG2 PRO 93 10.09 +/- 0.69 0.065% * 0.3047% (0.31 10.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HG2 PRO 93 9.34 +/- 0.51 0.102% * 0.0856% (0.87 1.00 0.02 0.02) = 0.000% HB ILE 119 - HG2 PRO 93 13.42 +/- 0.56 0.011% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HG2 PRO 93 23.39 +/- 0.78 0.000% * 0.2745% (0.28 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG2 PRO 93 21.85 +/- 0.56 0.001% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG2 PRO 93 26.61 +/- 0.24 0.000% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HG2 PRO 93 28.02 +/- 1.37 0.000% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HG2 PRO 93 36.07 +/- 2.12 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 = 130.8: * O T HD2 PRO 93 - HG2 PRO 93 2.30 +/- 0.00 99.996% * 99.7770% (0.73 10.00 4.00 130.80) = 100.000% kept HA THR 77 - HG2 PRO 93 12.66 +/- 0.71 0.004% * 0.1232% (0.90 1.00 0.02 0.02) = 0.000% HB2 TRP 27 - HG2 PRO 93 20.91 +/- 0.40 0.000% * 0.0998% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 1089 (3.34, 1.81, 24.81 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 4.0, residual support = 130.8: * O T HD3 PRO 93 - HG2 PRO 93 2.91 +/- 0.00 94.344% * 98.6805% (0.90 10.00 4.00 130.80) = 99.994% kept QB PHE 55 - HG2 PRO 93 6.01 +/- 1.25 3.432% * 0.0881% (0.80 1.00 0.02 0.02) = 0.003% HB3 CYS 53 - HG2 PRO 93 5.89 +/- 0.89 1.933% * 0.1091% (0.99 1.00 0.02 0.02) = 0.002% HB2 PHE 59 - HG2 PRO 93 7.96 +/- 0.70 0.253% * 0.0579% (0.53 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HG2 PRO 93 10.90 +/- 0.78 0.038% * 0.1100% (1.00 1.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HG2 PRO 93 21.67 +/- 0.89 0.001% * 0.9545% (0.87 10.00 0.02 0.02) = 0.000% Distance limit 3.64 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 3.06 +/- 0.01 99.840% * 99.2375% (0.84 10.00 2.43 25.27) = 100.000% kept QB SER 85 - HA THR 94 12.53 +/- 0.43 0.022% * 0.0992% (0.84 1.00 0.02 0.02) = 0.000% QB SER 48 - HA THR 94 13.27 +/- 0.71 0.016% * 0.1097% (0.92 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HA THR 94 10.27 +/- 0.13 0.070% * 0.0235% (0.20 1.00 0.02 0.02) = 0.000% QB SER 117 - HA THR 94 11.85 +/- 0.44 0.030% * 0.0488% (0.41 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HA THR 94 13.92 +/- 0.13 0.011% * 0.0816% (0.69 1.00 0.02 0.02) = 0.000% HA ALA 120 - HA THR 94 16.98 +/- 0.33 0.003% * 0.1188% (1.00 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HA THR 94 16.46 +/- 0.33 0.004% * 0.0908% (0.76 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HA THR 94 18.56 +/- 0.36 0.002% * 0.0908% (0.76 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HA THR 94 22.49 +/- 0.53 0.001% * 0.0992% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.17 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 2.39 +/- 0.10 99.980% * 99.7175% (1.00 10.00 2.95 25.27) = 100.000% kept HB3 LYS+ 112 - HA THR 94 13.15 +/- 0.50 0.004% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HA THR 94 10.81 +/- 0.51 0.012% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HA THR 94 13.77 +/- 1.10 0.003% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HA THR 94 18.46 +/- 0.67 0.000% * 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 3.06 +/- 0.01 99.871% * 99.9751% (0.84 10.00 2.43 25.27) = 100.000% kept HA LYS+ 74 - HB THR 94 9.30 +/- 0.27 0.129% * 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 = 2.43, residual support = 25.3: * O T QG2 THR 94 - HB THR 94 2.16 +/- 0.01 99.992% * 99.7175% (0.84 10.00 2.43 25.27) = 100.000% kept HG13 ILE 103 - HB THR 94 10.73 +/- 0.48 0.007% * 0.0308% (0.26 1.00 0.02 0.02) = 0.000% HB3 LYS+ 112 - HB THR 94 15.96 +/- 0.53 0.001% * 0.0995% (0.83 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HB THR 94 16.38 +/- 1.12 0.001% * 0.0798% (0.67 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HB THR 94 17.87 +/- 0.83 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 2.39 +/- 0.10 99.953% * 99.9751% (1.00 10.00 2.95 25.27) = 100.000% kept HA LYS+ 74 - QG2 THR 94 8.70 +/- 0.38 0.047% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 1097 (3.95, 1.19, 21.81 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 2.43, residual support = 25.3: * O T HB THR 94 - QG2 THR 94 2.16 +/- 0.01 99.951% * 99.2375% (0.84 10.00 2.43 25.27) = 100.000% kept QB SER 85 - QG2 THR 94 8.54 +/- 0.30 0.027% * 0.0992% (0.84 1.00 0.02 0.02) = 0.000% QB SER 48 - QG2 THR 94 11.60 +/- 0.63 0.005% * 0.1097% (0.92 1.00 0.02 0.02) = 0.000% QB SER 117 - QG2 THR 94 10.97 +/- 0.44 0.006% * 0.0488% (0.41 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QG2 THR 94 10.40 +/- 0.17 0.008% * 0.0235% (0.20 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QG2 THR 94 13.58 +/- 0.19 0.002% * 0.0816% (0.69 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - QG2 THR 94 14.35 +/- 0.30 0.001% * 0.0908% (0.76 1.00 0.02 0.02) = 0.000% HA ALA 120 - QG2 THR 94 15.32 +/- 0.29 0.001% * 0.1188% (1.00 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - QG2 THR 94 16.44 +/- 0.34 0.001% * 0.0908% (0.76 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QG2 THR 94 19.24 +/- 0.47 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 +/- 0.01 100.000% *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 2.66 +/- 0.06 99.994% * 99.8670% (1.00 10.00 4.00 73.54) = 100.000% kept HG2 GLN 116 - HA PHE 95 13.62 +/- 0.59 0.006% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% HG2 GLU- 25 - HA PHE 95 21.50 +/- 0.49 0.000% * 0.0341% (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 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 +/- 0.01 100.000% *100.0000% (1.00 10.00 3.44 73.54) = 100.000% kept Distance limit 3.72 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 11.20 +/- 0.56 0.002% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% HG2 GLU- 25 - HB2 PHE 95 24.42 +/- 0.48 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 2.66 +/- 0.06 100.000% *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 = 115.6: * O T HB2 MET 96 - HA MET 96 3.05 +/- 0.02 98.742% * 99.6213% (0.98 10.00 5.00 115.55) = 99.999% kept HB2 ASP- 105 - HA MET 96 6.37 +/- 0.21 1.222% * 0.0410% (0.40 1.00 0.02 0.02) = 0.001% HB VAL 70 - HA MET 96 12.74 +/- 0.38 0.019% * 0.0761% (0.75 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA MET 96 14.78 +/- 0.44 0.008% * 0.0723% (0.71 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA MET 96 15.95 +/- 0.48 0.005% * 0.0644% (0.63 1.00 0.02 0.02) = 0.000% QG GLN 17 - HA MET 96 16.85 +/- 0.52 0.004% * 0.0684% (0.67 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HA MET 96 20.87 +/- 0.39 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 = 115.6: * O T HB3 MET 96 - HA MET 96 2.65 +/- 0.05 99.986% * 99.7402% (0.98 10.00 5.00 115.55) = 100.000% kept HB2 LEU 40 - HA MET 96 11.87 +/- 0.40 0.013% * 0.0799% (0.78 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HA MET 96 23.05 +/- 1.22 0.000% * 0.0865% (0.85 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA MET 96 18.98 +/- 0.59 0.001% * 0.0249% (0.24 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HA MET 96 30.44 +/- 3.02 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 = 115.6: * O T HG2 MET 96 - HA MET 96 3.18 +/- 0.53 99.986% * 99.6261% (0.98 10.00 4.44 115.55) = 100.000% kept T HB2 PRO 52 - HA MET 96 14.71 +/- 0.33 0.014% * 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 = 115.6: * O T HG3 MET 96 - HA MET 96 2.56 +/- 0.39 99.588% * 99.7437% (0.59 10.00 4.44 115.55) = 100.000% kept HB3 TRP 87 - HA MET 96 6.79 +/- 0.24 0.404% * 0.0366% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HA MET 96 13.67 +/- 0.73 0.006% * 0.0366% (0.22 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HA MET 96 16.69 +/- 0.41 0.002% * 0.0457% (0.27 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HA MET 96 20.31 +/- 1.06 0.001% * 0.1374% (0.82 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 = 115.6: * O T HA MET 96 - HB2 MET 96 3.05 +/- 0.02 99.713% * 99.9773% (0.98 10.00 5.00 115.55) = 100.000% kept HA PHE 72 - HB2 MET 96 8.13 +/- 0.30 0.287% * 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 = 115.6: * O T HB3 MET 96 - HB2 MET 96 1.75 +/- 0.00 99.999% * 99.7402% (1.00 10.00 5.00 115.55) = 100.000% kept HB2 LEU 40 - HB2 MET 96 11.47 +/- 0.36 0.001% * 0.0799% (0.80 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HB2 MET 96 20.89 +/- 1.29 0.000% * 0.0865% (0.87 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HB2 MET 96 19.65 +/- 0.61 0.000% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HB2 MET 96 28.41 +/- 3.01 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 = 115.6: * O T HG2 MET 96 - HB2 MET 96 2.54 +/- 0.33 99.998% * 99.6261% (1.00 10.00 4.44 115.55) = 100.000% kept T HB2 PRO 52 - HB2 MET 96 15.75 +/- 0.36 0.002% * 0.3739% (0.38 10.00 0.02 0.02) = 0.000% Distance limit 3.87 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 = 115.6: * O T HG3 MET 96 - HB2 MET 96 2.73 +/- 0.21 99.208% * 99.7437% (0.61 10.00 4.44 115.55) = 100.000% kept HB3 TRP 87 - HB2 MET 96 6.22 +/- 0.27 0.785% * 0.0366% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HB2 MET 96 14.29 +/- 0.62 0.005% * 0.0366% (0.22 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HB2 MET 96 18.17 +/- 1.06 0.001% * 0.1374% (0.84 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HB2 MET 96 18.81 +/- 0.37 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 = 115.6: * O T HA MET 96 - HB3 MET 96 2.65 +/- 0.05 99.955% * 99.9773% (0.98 10.00 5.00 115.55) = 100.000% kept HA PHE 72 - HB3 MET 96 9.62 +/- 0.26 0.045% * 0.0227% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.62 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 = 115.6: * O T HB2 MET 96 - HB3 MET 96 1.75 +/- 0.00 99.993% * 99.6213% (1.00 10.00 5.00 115.55) = 100.000% kept HB2 ASP- 105 - HB3 MET 96 9.00 +/- 0.20 0.006% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% HB VAL 70 - HB3 MET 96 13.53 +/- 0.46 0.000% * 0.0761% (0.76 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 MET 96 13.76 +/- 0.46 0.000% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HB3 MET 96 15.69 +/- 0.50 0.000% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% QG GLN 17 - HB3 MET 96 16.44 +/- 0.57 0.000% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HB3 MET 96 18.57 +/- 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 = 115.6: * O T HG2 MET 96 - HB3 MET 96 2.74 +/- 0.19 99.995% * 99.6261% (1.00 10.00 4.44 115.55) = 100.000% kept T HB2 PRO 52 - HB3 MET 96 14.58 +/- 0.29 0.005% * 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 = 115.6: * O T HG3 MET 96 - HB3 MET 96 2.93 +/- 0.16 94.855% * 99.7437% (0.61 10.00 4.44 115.55) = 99.998% kept HB3 TRP 87 - HB3 MET 96 4.84 +/- 0.25 5.136% * 0.0366% (0.22 1.00 0.02 0.02) = 0.002% HB3 ASP- 62 - HB3 MET 96 14.67 +/- 0.68 0.006% * 0.0366% (0.22 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HB3 MET 96 19.77 +/- 1.02 0.001% * 0.1374% (0.84 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HB3 MET 96 18.50 +/- 0.42 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 = 115.6: * O T HA MET 96 - HG2 MET 96 3.18 +/- 0.53 99.815% * 99.6779% (0.98 10.00 4.44 115.55) = 100.000% kept T HA MET 96 - HB2 PRO 52 14.71 +/- 0.33 0.014% * 0.2928% (0.29 10.00 0.02 0.02) = 0.000% HA PHE 72 - HG2 MET 96 10.03 +/- 0.63 0.167% * 0.0226% (0.22 1.00 0.02 0.02) = 0.000% HA PHE 72 - HB2 PRO 52 19.23 +/- 0.52 0.003% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 4.23 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 = 115.6: * O T HB2 MET 96 - HG2 MET 96 2.54 +/- 0.33 99.869% * 99.2205% (1.00 10.00 4.44 115.55) = 100.000% kept HB2 ASP- 105 - HG2 MET 96 8.76 +/- 0.60 0.108% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% T HB2 MET 96 - HB2 PRO 52 15.75 +/- 0.36 0.002% * 0.2915% (0.29 10.00 0.02 0.02) = 0.000% HB VAL 70 - HG2 MET 96 13.34 +/- 0.66 0.006% * 0.0758% (0.76 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HG2 MET 96 13.77 +/- 0.70 0.005% * 0.0720% (0.73 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HG2 MET 96 15.84 +/- 0.54 0.002% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% QG GLN 17 - HG2 MET 96 17.34 +/- 0.88 0.001% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB2 PRO 52 15.08 +/- 0.91 0.003% * 0.0189% (0.19 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HG2 MET 96 18.72 +/- 0.85 0.001% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HB2 PRO 52 16.28 +/- 0.43 0.002% * 0.0120% (0.12 1.00 0.02 0.02) = 0.000% QG GLN 17 - HB2 PRO 52 20.29 +/- 0.74 0.001% * 0.0200% (0.20 1.00 0.02 0.02) = 0.000% HB VAL 70 - HB2 PRO 52 22.37 +/- 0.58 0.000% * 0.0223% (0.22 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HB2 PRO 52 28.69 +/- 0.69 0.000% * 0.0212% (0.21 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HB2 PRO 52 27.98 +/- 0.67 0.000% * 0.0165% (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 1125 (1.93, 2.61, 32.67 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 115.6: * O T HB3 MET 96 - HG2 MET 96 2.74 +/- 0.19 99.251% * 99.3732% (1.00 10.00 4.44 115.55) = 100.000% kept HB3 ARG+ 54 - HB2 PRO 52 6.53 +/- 0.87 0.723% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HG2 MET 96 11.90 +/- 0.84 0.020% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% T HB3 MET 96 - HB2 PRO 52 14.58 +/- 0.29 0.005% * 0.2919% (0.29 10.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HG2 MET 96 22.71 +/- 1.51 0.000% * 0.0862% (0.87 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HG2 MET 96 21.35 +/- 0.75 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HG2 MET 96 29.91 +/- 3.40 0.000% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HB2 PRO 52 24.18 +/- 0.68 0.000% * 0.0234% (0.24 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HB2 PRO 52 29.29 +/- 1.00 0.000% * 0.0253% (0.25 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HB2 PRO 52 37.77 +/- 1.68 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 = 115.6: * O T HG3 MET 96 - HG2 MET 96 1.75 +/- 0.00 99.909% * 99.2819% (0.61 10.00 4.00 115.55) = 100.000% kept HB3 TRP 87 - HG2 MET 96 5.88 +/- 0.59 0.089% * 0.0364% (0.22 1.00 0.02 0.02) = 0.000% T HG3 MET 96 - HB2 PRO 52 16.84 +/- 0.48 0.000% * 0.2916% (0.18 10.00 0.02 0.02) = 0.000% T HB3 ASP- 62 - HB2 PRO 52 14.45 +/- 0.85 0.000% * 0.1071% (0.07 10.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HG2 MET 96 18.38 +/- 1.02 0.000% * 0.1367% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HG2 MET 96 16.14 +/- 0.60 0.000% * 0.0364% (0.22 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HB2 PRO 52 14.18 +/- 0.50 0.000% * 0.0134% (0.08 1.00 0.02 0.02) = 0.000% HB3 TRP 87 - HB2 PRO 52 14.70 +/- 0.40 0.000% * 0.0107% (0.07 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HG2 MET 96 19.75 +/- 0.46 0.000% * 0.0455% (0.28 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HB2 PRO 52 32.92 +/- 1.29 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 = 115.6: * O T HA MET 96 - HG3 MET 96 2.56 +/- 0.39 99.946% * 99.9773% (0.59 10.00 4.44 115.55) = 100.000% kept HA PHE 72 - HG3 MET 96 10.04 +/- 0.59 0.054% * 0.0227% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 4.17 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 = 115.6: * O T HB2 MET 96 - HG3 MET 96 2.73 +/- 0.21 99.754% * 99.6213% (0.61 10.00 4.44 115.55) = 100.000% kept HB2 ASP- 105 - HG3 MET 96 7.88 +/- 0.57 0.225% * 0.0410% (0.25 1.00 0.02 0.02) = 0.000% HB VAL 70 - HG3 MET 96 13.00 +/- 0.73 0.009% * 0.0761% (0.46 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HG3 MET 96 13.51 +/- 0.65 0.007% * 0.0723% (0.44 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HG3 MET 96 16.37 +/- 0.53 0.002% * 0.0644% (0.39 1.00 0.02 0.02) = 0.000% QG GLN 17 - HG3 MET 96 17.34 +/- 0.82 0.002% * 0.0684% (0.42 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HG3 MET 96 19.51 +/- 0.61 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 = 115.6: * O T HB3 MET 96 - HG3 MET 96 2.93 +/- 0.16 99.967% * 99.7402% (0.61 10.00 4.44 115.55) = 100.000% kept HB2 LEU 40 - HG3 MET 96 11.47 +/- 0.72 0.032% * 0.0799% (0.49 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HG3 MET 96 22.85 +/- 1.23 0.000% * 0.0865% (0.53 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HG3 MET 96 21.19 +/- 0.51 0.001% * 0.0249% (0.15 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HG3 MET 96 29.99 +/- 3.17 0.000% * 0.0685% (0.42 1.00 0.02 0.02) = 0.000% Distance limit 3.13 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 = 115.6: * O T HG2 MET 96 - HG3 MET 96 1.75 +/- 0.00 100.000% * 99.6261% (0.61 10.00 4.00 115.55) = 100.000% kept T HB2 PRO 52 - HG3 MET 96 16.84 +/- 0.48 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 3.01 +/- 0.05 99.223% * 99.7149% (1.00 10.00 2.89 62.64) = 100.000% kept QE LYS+ 106 - HA PHE 97 8.17 +/- 0.71 0.298% * 0.0724% (0.73 1.00 0.02 10.68) = 0.000% QE LYS+ 99 - HA PHE 97 7.69 +/- 0.39 0.378% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HA PHE 97 9.91 +/- 0.54 0.085% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HA PHE 97 13.93 +/- 0.44 0.010% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QE LYS+ 38 - HA PHE 97 15.15 +/- 0.52 0.006% * 0.0197% (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 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 2.68 +/- 0.20 99.973% * 99.7224% (0.95 10.00 3.44 62.64) = 100.000% kept HB2 GLU- 100 - HA PHE 97 11.15 +/- 0.36 0.021% * 0.0766% (0.73 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HA PHE 97 15.58 +/- 0.30 0.003% * 0.0881% (0.84 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HA PHE 97 16.92 +/- 0.26 0.002% * 0.0945% (0.90 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HA PHE 97 18.01 +/- 0.61 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 3.01 +/- 0.05 100.000% *100.0000% (1.00 10.00 2.89 62.64) = 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 62.64) = 100.000% kept HB2 GLU- 100 - HB2 PHE 97 11.83 +/- 0.69 0.001% * 0.0766% (0.73 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HB2 PHE 97 13.81 +/- 0.42 0.000% * 0.0881% (0.84 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HB2 PHE 97 17.18 +/- 0.48 0.000% * 0.0945% (0.90 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HB2 PHE 97 19.94 +/- 0.53 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 2.68 +/- 0.20 100.000% *100.0000% (0.95 10.00 3.44 62.64) = 100.000% kept Distance limit 3.41 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 99.948% * 99.7149% (0.95 10.00 3.31 62.64) = 100.000% kept QE LYS+ 99 - HB3 PHE 97 6.80 +/- 0.47 0.033% * 0.0410% (0.39 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HB3 PHE 97 7.94 +/- 0.90 0.017% * 0.0724% (0.69 1.00 0.02 10.68) = 0.000% HB3 PHE 60 - HB3 PHE 97 11.32 +/- 0.99 0.002% * 0.0525% (0.50 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HB3 PHE 97 16.48 +/- 0.46 0.000% * 0.0995% (0.94 1.00 0.02 0.02) = 0.000% QE LYS+ 38 - HB3 PHE 97 15.33 +/- 0.60 0.000% * 0.0197% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 2.53 A violated in 0 structures by 0.00 A, kept. Peak 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 = 81.1: * O T QB LEU 98 - HA LEU 98 2.20 +/- 0.06 99.929% * 99.2568% (0.87 10.00 4.97 81.11) = 100.000% kept HD3 LYS+ 121 - HA LEU 98 10.75 +/- 1.91 0.014% * 0.1144% (1.00 1.00 0.02 0.02) = 0.000% HB VAL 42 - HA LEU 98 8.08 +/- 0.43 0.044% * 0.0226% (0.20 1.00 0.02 0.81) = 0.000% HB3 LEU 67 - HA LEU 98 12.30 +/- 1.16 0.004% * 0.0226% (0.20 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LEU 98 16.08 +/- 0.35 0.001% * 0.1142% (1.00 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA LEU 98 16.87 +/- 0.84 0.001% * 0.1104% (0.97 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA LEU 98 12.69 +/- 0.42 0.003% * 0.0177% (0.15 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HA LEU 98 14.07 +/- 0.70 0.002% * 0.0285% (0.25 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HA LEU 98 16.86 +/- 0.89 0.001% * 0.0694% (0.61 1.00 0.02 0.02) = 0.000% HG LEU 80 - HA LEU 98 16.38 +/- 0.90 0.001% * 0.0557% (0.49 1.00 0.02 0.02) = 0.000% QB ALA 110 - HA LEU 98 16.52 +/- 0.19 0.001% * 0.0602% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 61 - HA LEU 98 15.64 +/- 0.37 0.001% * 0.0353% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA LEU 98 21.71 +/- 2.12 0.000% * 0.0694% (0.61 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA LEU 98 19.10 +/- 0.64 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 = 0.988, support = 4.49, residual support = 79.8: * T QD1 LEU 98 - HA LEU 98 2.87 +/- 0.30 72.464% * 95.6186% (1.00 10.00 4.52 81.11) = 98.311% kept QD2 LEU 104 - HA LEU 98 3.61 +/- 0.74 27.522% * 4.3266% (0.31 1.00 2.93 4.54) = 1.689% kept QG2 ILE 19 - HA LEU 98 13.48 +/- 0.68 0.009% * 0.0359% (0.38 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HA LEU 98 14.15 +/- 0.79 0.005% * 0.0189% (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 = 1.0, support = 4.39, residual support = 81.1: * T QD2 LEU 98 - HA LEU 98 3.95 +/- 0.14 86.523% * 98.8770% (1.00 10.00 4.39 81.11) = 99.985% kept QG2 VAL 41 - HA LEU 98 5.52 +/- 0.33 12.786% * 0.0935% (0.95 1.00 0.02 23.96) = 0.014% T QD1 LEU 80 - HA LEU 98 14.55 +/- 1.39 0.043% * 0.9888% (1.00 10.00 0.02 0.02) = 0.000% QD2 LEU 63 - HA LEU 98 9.14 +/- 0.82 0.648% * 0.0406% (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 = 81.1: * O T HA LEU 98 - QB LEU 98 2.20 +/- 0.06 100.000% *100.0000% (0.87 10.00 4.97 81.11) = 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 = 3.54, residual support = 81.1: * O T QD1 LEU 98 - QB LEU 98 2.14 +/- 0.16 98.566% * 99.3996% (0.87 10.00 3.54 81.11) = 100.000% kept QD2 LEU 104 - QB LEU 98 4.83 +/- 0.61 1.422% * 0.0307% (0.27 1.00 0.02 4.54) = 0.000% T QG2 ILE 19 - QB LEU 98 10.67 +/- 0.66 0.007% * 0.3731% (0.33 10.00 0.02 0.02) = 0.000% T QD1 ILE 19 - QB LEU 98 11.33 +/- 0.66 0.005% * 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 = 78.1: * O T QD2 LEU 98 - QB LEU 98 2.02 +/- 0.06 94.380% * 51.1151% (0.87 10.00 3.44 81.11) = 94.686% kept T QG2 VAL 41 - QB LEU 98 3.26 +/- 0.15 5.600% * 48.3528% (0.82 10.00 2.47 23.96) = 5.314% kept T QD1 LEU 80 - QB LEU 98 11.61 +/- 1.28 0.003% * 0.5112% (0.87 10.00 0.02 0.02) = 0.000% QD2 LEU 63 - QB LEU 98 8.89 +/- 0.86 0.017% * 0.0210% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 3.00 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 = 81.1: * T HA LEU 98 - QD1 LEU 98 2.87 +/- 0.30 100.000% *100.0000% (1.00 10.00 4.52 81.11) = 100.000% kept Distance limit 3.20 A violated in 0 structures by 0.01 A, kept. Peak 1151 (1.41, 0.71, 25.69 ppm): 14 chemical-shift based assignments, quality = 0.867, support = 3.54, residual support = 81.1: * O T QB LEU 98 - QD1 LEU 98 2.14 +/- 0.16 99.824% * 98.1517% (0.87 10.00 3.54 81.11) = 100.000% kept T HG LEU 80 - QD1 LEU 98 11.15 +/- 0.89 0.007% * 0.5508% (0.49 10.00 0.02 0.02) = 0.000% HB VAL 42 - QD1 LEU 98 7.31 +/- 0.83 0.112% * 0.0224% (0.20 1.00 0.02 0.81) = 0.000% T HG12 ILE 19 - QD1 LEU 98 13.55 +/- 0.84 0.002% * 0.6863% (0.61 10.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD1 LEU 98 10.81 +/- 1.37 0.011% * 0.1132% (1.00 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QD1 LEU 98 11.51 +/- 0.81 0.005% * 0.1092% (0.97 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 LEU 98 12.16 +/- 0.92 0.004% * 0.1129% (1.00 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QD1 LEU 98 9.35 +/- 0.58 0.019% * 0.0175% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 110 - QD1 LEU 98 13.19 +/- 0.93 0.002% * 0.0595% (0.53 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD1 LEU 98 11.55 +/- 0.66 0.004% * 0.0282% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QD1 LEU 98 11.82 +/- 1.12 0.005% * 0.0224% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 61 - QD1 LEU 98 13.07 +/- 0.96 0.003% * 0.0349% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD1 LEU 98 18.31 +/- 1.77 0.000% * 0.0686% (0.61 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD1 LEU 98 16.45 +/- 1.05 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 = 81.1: * O T QD2 LEU 98 - QD1 LEU 98 2.06 +/- 0.07 97.920% * 98.8770% (1.00 10.00 2.80 81.11) = 99.998% kept QG2 VAL 41 - QD1 LEU 98 4.15 +/- 0.51 2.044% * 0.0935% (0.95 1.00 0.02 23.96) = 0.002% T QD1 LEU 80 - QD1 LEU 98 10.07 +/- 1.03 0.009% * 0.9888% (1.00 10.00 0.02 0.02) = 0.000% QD2 LEU 63 - QD1 LEU 98 8.55 +/- 1.01 0.026% * 0.0406% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1154 (5.51, 0.55, 25.87 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.39, residual support = 81.1: * T HA LEU 98 - QD2 LEU 98 3.95 +/- 0.14 99.950% * 99.4301% (1.00 10.00 4.39 81.11) = 100.000% kept T HA LEU 98 - QD1 LEU 80 14.55 +/- 1.39 0.050% * 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 = 0.802, support = 3.67, residual support = 81.4: * O T QB LEU 98 - QD2 LEU 98 2.02 +/- 0.06 49.962% * 57.4751% (0.87 10.00 3.44 81.11) = 83.650% kept O T HB2 LEU 80 - QD1 LEU 80 2.74 +/- 0.35 10.673% * 36.6534% (0.55 10.00 4.94 83.00) = 11.396% kept O HG LEU 80 - QD1 LEU 80 2.11 +/- 0.02 39.146% * 4.3446% (0.28 1.00 4.70 83.00) = 4.954% kept T HB2 LEU 80 - QD2 LEU 98 10.63 +/- 0.81 0.003% * 0.6394% (0.97 10.00 0.02 0.02) = 0.000% HB VAL 42 - QD2 LEU 98 6.03 +/- 0.76 0.105% * 0.0131% (0.20 1.00 0.02 0.81) = 0.000% HB3 LYS+ 74 - QD1 LEU 80 8.36 +/- 1.37 0.016% * 0.0379% (0.57 1.00 0.02 0.02) = 0.000% T QB LEU 98 - QD1 LEU 80 11.61 +/- 1.28 0.002% * 0.3295% (0.50 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - QD2 LEU 98 7.36 +/- 0.59 0.025% * 0.0102% (0.15 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QD1 LEU 80 7.63 +/- 1.65 0.042% * 0.0059% (0.09 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD2 LEU 98 10.58 +/- 0.68 0.003% * 0.0661% (1.00 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD2 LEU 98 11.66 +/- 1.75 0.002% * 0.0663% (1.00 1.00 0.02 0.02) = 0.000% HG LEU 80 - QD2 LEU 98 10.10 +/- 0.80 0.004% * 0.0323% (0.49 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD2 LEU 98 9.43 +/- 0.57 0.005% * 0.0165% (0.25 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD2 LEU 98 11.40 +/- 0.82 0.002% * 0.0402% (0.61 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD1 LEU 80 11.61 +/- 1.51 0.002% * 0.0230% (0.35 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QD2 LEU 98 10.58 +/- 1.10 0.003% * 0.0131% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 61 - QD2 LEU 98 12.16 +/- 0.71 0.001% * 0.0205% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 110 - QD2 LEU 98 13.54 +/- 0.72 0.001% * 0.0349% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD2 LEU 98 16.47 +/- 1.66 0.000% * 0.0402% (0.61 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD1 LEU 80 13.17 +/- 1.65 0.001% * 0.0095% (0.14 1.00 0.02 0.02) = 0.000% QB ALA 110 - QD1 LEU 80 14.51 +/- 1.10 0.000% * 0.0200% (0.30 1.00 0.02 0.02) = 0.000% QB ALA 61 - QD1 LEU 80 13.50 +/- 1.32 0.001% * 0.0117% (0.18 1.00 0.02 0.02) = 0.000% HB VAL 42 - QD1 LEU 80 13.19 +/- 1.68 0.001% * 0.0075% (0.11 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD2 LEU 98 15.16 +/- 0.87 0.000% * 0.0131% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD1 LEU 80 17.46 +/- 1.73 0.000% * 0.0230% (0.35 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD1 LEU 80 20.55 +/- 2.41 0.000% * 0.0380% (0.57 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QD1 LEU 80 17.76 +/- 1.73 0.000% * 0.0075% (0.11 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD1 LEU 80 18.04 +/- 1.63 0.000% * 0.0075% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 3.60 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 = 81.1: * O T QD1 LEU 98 - QD2 LEU 98 2.06 +/- 0.07 99.724% * 98.8641% (1.00 10.00 2.80 81.11) = 99.999% kept T QD2 LEU 104 - QD2 LEU 98 6.23 +/- 0.60 0.154% * 0.3051% (0.31 10.00 0.02 4.54) = 0.000% T QD1 LEU 98 - QD1 LEU 80 10.07 +/- 1.03 0.009% * 0.5667% (0.57 10.00 0.02 0.02) = 0.000% QG2 ILE 19 - QD1 LEU 80 7.50 +/- 1.16 0.064% * 0.0213% (0.22 1.00 0.02 0.02) = 0.000% QG2 ILE 19 - QD2 LEU 98 8.64 +/- 0.61 0.021% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - QD2 LEU 98 9.48 +/- 0.52 0.011% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - QD1 LEU 80 9.33 +/- 1.14 0.016% * 0.0112% (0.11 1.00 0.02 0.02) = 0.000% T QD2 LEU 104 - QD1 LEU 80 15.19 +/- 1.21 0.001% * 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 = 174.7: * O T HG3 LYS+ 99 - HA LYS+ 99 2.59 +/- 0.48 98.794% * 98.7502% (1.00 10.00 6.44 174.75) = 99.999% kept QG2 THR 39 - HA LYS+ 99 6.02 +/- 0.29 1.041% * 0.0639% (0.65 1.00 0.02 0.02) = 0.001% T HG3 LYS+ 38 - HA LYS+ 99 8.98 +/- 0.70 0.118% * 0.3706% (0.38 10.00 0.02 0.02) = 0.000% HG LEU 71 - HA LYS+ 99 10.15 +/- 0.69 0.037% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% T HG12 ILE 89 - HA LYS+ 99 16.94 +/- 0.19 0.002% * 0.4060% (0.41 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA LYS+ 99 15.35 +/- 1.15 0.003% * 0.0934% (0.95 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA LYS+ 99 16.68 +/- 1.35 0.002% * 0.0985% (1.00 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HA LYS+ 99 16.05 +/- 0.76 0.003% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% QB ALA 91 - HA LYS+ 99 20.25 +/- 0.73 0.001% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HA LYS+ 99 22.66 +/- 0.43 0.000% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.04 A, kept. Peak 1161 (1.70, 4.38, 58.15 ppm): 10 chemical-shift based assignments, quality = 0.582, support = 5.86, residual support = 174.7: O T HB3 LYS+ 99 - HA LYS+ 99 2.84 +/- 0.25 85.344% * 28.6795% (0.41 10.00 5.88 174.75) = 70.990% kept * T QD LYS+ 99 - HA LYS+ 99 3.88 +/- 0.15 14.337% * 69.7607% (1.00 10.00 5.82 174.75) = 29.009% kept T QD LYS+ 106 - HA LYS+ 99 11.01 +/- 0.81 0.032% * 0.6961% (1.00 10.00 0.02 0.02) = 0.001% QD LYS+ 102 - HA LYS+ 99 7.79 +/- 0.69 0.264% * 0.0155% (0.22 1.00 0.02 1.34) = 0.000% T HB2 LEU 123 - HA LYS+ 99 15.28 +/- 0.69 0.004% * 0.2868% (0.41 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HA LYS+ 99 12.19 +/- 0.57 0.016% * 0.0644% (0.92 1.00 0.02 0.02) = 0.000% T QG1 ILE 56 - HA LYS+ 99 16.64 +/- 0.49 0.002% * 0.3670% (0.53 10.00 0.02 0.02) = 0.000% HB3 MET 92 - HA LYS+ 99 22.41 +/- 0.41 0.000% * 0.0559% (0.80 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HA LYS+ 99 23.38 +/- 0.66 0.000% * 0.0479% (0.69 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 99 22.29 +/- 0.25 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 = 174.7: * O T HG2 LYS+ 99 - HA LYS+ 99 2.85 +/- 0.39 95.846% * 98.5233% (1.00 10.00 7.08 174.75) = 99.997% kept T HG2 LYS+ 38 - HA LYS+ 99 8.74 +/- 0.62 0.162% * 0.9657% (0.98 10.00 0.02 0.02) = 0.002% HG LEU 98 - HA LYS+ 99 5.97 +/- 0.90 3.916% * 0.0219% (0.22 1.00 0.02 15.70) = 0.001% HB2 LEU 31 - HA LYS+ 99 11.49 +/- 0.67 0.030% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA LYS+ 99 12.86 +/- 0.59 0.015% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA LYS+ 99 12.93 +/- 1.05 0.015% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA LYS+ 99 14.89 +/- 0.42 0.006% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 88 - HA LYS+ 99 16.55 +/- 0.32 0.003% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA LYS+ 99 19.46 +/- 0.65 0.001% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HA LYS+ 99 17.54 +/- 0.30 0.002% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA LYS+ 99 21.83 +/- 0.45 0.001% * 0.0884% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 99 17.13 +/- 0.23 0.003% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.06 A, kept. Peak 1163 (3.01, 4.38, 58.15 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.33, residual support = 174.7: * T QE LYS+ 99 - HA LYS+ 99 3.91 +/- 0.20 95.794% * 98.3577% (1.00 10.00 5.33 174.75) = 99.980% kept T QE LYS+ 102 - HA LYS+ 99 8.23 +/- 0.84 1.963% * 0.6756% (0.69 10.00 0.02 1.34) = 0.014% T QE LYS+ 38 - HA LYS+ 99 9.54 +/- 0.62 0.559% * 0.8821% (0.90 10.00 0.02 0.02) = 0.005% HB2 PHE 97 - HA LYS+ 99 7.79 +/- 0.40 1.663% * 0.0404% (0.41 1.00 0.02 0.02) = 0.001% HB3 TRP 27 - HA LYS+ 99 16.15 +/- 0.51 0.021% * 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 = 174.7: * O T HA LYS+ 99 - HB2 LYS+ 99 2.71 +/- 0.23 92.981% * 99.5483% (1.00 10.00 7.00 174.75) = 99.998% kept HA LEU 40 - HB2 LYS+ 99 4.32 +/- 0.66 6.953% * 0.0248% (0.25 1.00 0.02 15.40) = 0.002% HA ASN 35 - HB2 LYS+ 99 9.86 +/- 0.57 0.052% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB2 LYS+ 99 12.91 +/- 0.83 0.009% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB2 LYS+ 99 19.85 +/- 1.27 0.001% * 0.0942% (0.95 1.00 0.02 0.02) = 0.000% HA PHE 59 - HB2 LYS+ 99 16.65 +/- 0.73 0.002% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HB2 LYS+ 99 20.50 +/- 0.57 0.001% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB2 LYS+ 99 18.03 +/- 1.29 0.001% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB2 LYS+ 99 20.41 +/- 0.83 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 LYS+ 99 23.42 +/- 2.20 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 = 174.7: * O T HG3 LYS+ 99 - HB2 LYS+ 99 2.56 +/- 0.17 99.790% * 98.7502% (1.00 10.00 6.44 174.75) = 100.000% kept QG2 THR 39 - HB2 LYS+ 99 7.63 +/- 0.54 0.173% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HB2 LYS+ 99 10.75 +/- 0.87 0.020% * 0.3706% (0.38 10.00 0.02 0.02) = 0.000% HG LEU 71 - HB2 LYS+ 99 12.48 +/- 1.07 0.010% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% T HG12 ILE 89 - HB2 LYS+ 99 17.24 +/- 0.32 0.001% * 0.4060% (0.41 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - HB2 LYS+ 99 17.41 +/- 1.47 0.001% * 0.0934% (0.95 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB2 LYS+ 99 17.86 +/- 1.66 0.001% * 0.0985% (1.00 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HB2 LYS+ 99 15.92 +/- 0.92 0.002% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% QB ALA 91 - HB2 LYS+ 99 20.19 +/- 0.96 0.000% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB2 LYS+ 99 21.55 +/- 0.63 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 = 0.624, support = 5.03, residual support = 174.7: O HB3 LYS+ 99 - HB2 LYS+ 99 1.75 +/- 0.00 83.972% * 24.8483% (0.41 4.66 174.75) = 63.835% kept * O QD LYS+ 99 - HB2 LYS+ 99 2.38 +/- 0.27 16.003% * 73.8691% (1.00 5.69 174.75) = 36.165% kept QD LYS+ 102 - HB2 LYS+ 99 7.40 +/- 0.92 0.022% * 0.0578% (0.22 0.02 1.34) = 0.000% QD LYS+ 106 - HB2 LYS+ 99 10.20 +/- 0.67 0.002% * 0.2589% (1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HB2 LYS+ 99 13.94 +/- 0.85 0.000% * 0.2395% (0.92 0.02 0.02) = 0.000% HB2 LEU 123 - HB2 LYS+ 99 13.97 +/- 0.81 0.000% * 0.1067% (0.41 0.02 0.02) = 0.000% QG1 ILE 56 - HB2 LYS+ 99 16.22 +/- 0.84 0.000% * 0.1365% (0.53 0.02 0.02) = 0.000% HB3 MET 92 - HB2 LYS+ 99 22.09 +/- 0.67 0.000% * 0.2077% (0.80 0.02 0.02) = 0.000% HD2 LYS+ 111 - HB2 LYS+ 99 22.04 +/- 0.82 0.000% * 0.1782% (0.69 0.02 0.02) = 0.000% HG3 PRO 93 - HB2 LYS+ 99 22.04 +/- 0.56 0.000% * 0.0974% (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 = 174.7: * O HG2 LYS+ 99 - HB2 LYS+ 99 3.01 +/- 0.11 98.755% * 98.2876% (1.00 7.08 174.75) = 99.999% kept HG LEU 98 - HB2 LYS+ 99 6.84 +/- 0.76 1.116% * 0.0618% (0.22 0.02 15.70) = 0.001% HG2 LYS+ 38 - HB2 LYS+ 99 10.62 +/- 0.58 0.054% * 0.2722% (0.98 0.02 0.02) = 0.000% HB2 LEU 63 - HB2 LYS+ 99 13.02 +/- 1.10 0.018% * 0.1572% (0.57 0.02 0.02) = 0.000% HB2 LEU 31 - HB2 LYS+ 99 13.71 +/- 0.65 0.012% * 0.2319% (0.84 0.02 0.02) = 0.000% QB ALA 124 - HB2 LYS+ 99 11.99 +/- 1.01 0.029% * 0.0857% (0.31 0.02 0.02) = 0.000% QB ALA 88 - HB2 LYS+ 99 16.44 +/- 0.42 0.004% * 0.2016% (0.73 0.02 0.02) = 0.000% HB3 ASP- 44 - HB2 LYS+ 99 15.43 +/- 0.76 0.006% * 0.1245% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB2 LYS+ 99 20.60 +/- 0.58 0.001% * 0.2490% (0.90 0.02 0.02) = 0.000% QG2 THR 77 - HB2 LYS+ 99 18.05 +/- 0.46 0.002% * 0.0947% (0.34 0.02 0.02) = 0.000% HB3 LEU 80 - HB2 LYS+ 99 20.92 +/- 0.92 0.001% * 0.1907% (0.69 0.02 0.02) = 0.000% QB ALA 84 - HB2 LYS+ 99 17.76 +/- 0.28 0.002% * 0.0428% (0.15 0.02 0.02) = 0.000% Distance limit 3.09 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 = 5.09, residual support = 174.7: * QE LYS+ 99 - HB2 LYS+ 99 3.61 +/- 0.54 95.292% * 99.0500% (1.00 5.09 174.75) = 99.990% kept QE LYS+ 102 - HB2 LYS+ 99 7.82 +/- 0.83 1.855% * 0.2671% (0.69 0.02 1.34) = 0.005% HB2 PHE 97 - HB2 LYS+ 99 6.82 +/- 0.78 2.661% * 0.1599% (0.41 0.02 0.02) = 0.005% QE LYS+ 38 - HB2 LYS+ 99 10.86 +/- 0.65 0.185% * 0.3487% (0.90 0.02 0.02) = 0.001% HB3 TRP 27 - HB2 LYS+ 99 18.02 +/- 0.57 0.008% * 0.1743% (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 = 174.7: * O T HA LYS+ 99 - HG3 LYS+ 99 2.59 +/- 0.48 72.666% * 97.9094% (1.00 10.00 6.44 174.75) = 99.992% kept HA LEU 40 - HG3 LYS+ 99 3.37 +/- 0.99 21.884% * 0.0244% (0.25 1.00 0.02 15.40) = 0.008% HA ASN 35 - HG3 LYS+ 38 4.94 +/- 0.68 5.181% * 0.0099% (0.10 1.00 0.02 0.02) = 0.001% T HA LYS+ 99 - HG3 LYS+ 38 8.98 +/- 0.70 0.086% * 0.1022% (0.10 10.00 0.02 0.02) = 0.000% HA ASN 35 - HG3 LYS+ 99 8.86 +/- 0.59 0.070% * 0.0945% (0.97 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG3 LYS+ 99 12.87 +/- 1.11 0.008% * 0.0849% (0.87 1.00 0.02 0.02) = 0.000% T HA LYS+ 99 - HG12 ILE 89 16.94 +/- 0.19 0.002% * 0.3971% (0.41 10.00 0.02 0.02) = 0.000% T HA ILE 56 - HG3 LYS+ 99 21.20 +/- 1.28 0.000% * 0.9262% (0.95 10.00 0.02 0.02) = 0.000% HA LEU 40 - HG3 LYS+ 38 8.88 +/- 0.50 0.090% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% HA ILE 56 - HG12 ILE 89 15.58 +/- 0.50 0.003% * 0.0376% (0.38 1.00 0.02 0.02) = 0.000% HA ASN 35 - HG12 ILE 89 19.20 +/- 0.35 0.001% * 0.0383% (0.39 1.00 0.02 0.02) = 0.000% HA PHE 59 - HG3 LYS+ 99 17.59 +/- 0.81 0.001% * 0.0244% (0.25 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HG3 LYS+ 99 22.20 +/- 0.47 0.000% * 0.0818% (0.84 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HG12 ILE 89 20.31 +/- 0.53 0.001% * 0.0332% (0.34 1.00 0.02 0.02) = 0.000% HA PHE 59 - HG12 ILE 89 17.29 +/- 0.38 0.002% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG3 LYS+ 99 16.87 +/- 1.62 0.001% * 0.0133% (0.14 1.00 0.02 0.02) = 0.000% HA LEU 40 - HG12 ILE 89 17.36 +/- 0.32 0.001% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG12 ILE 89 23.71 +/- 0.69 0.000% * 0.0344% (0.35 1.00 0.02 0.02) = 0.000% T HA ILE 56 - HG3 LYS+ 38 28.49 +/- 0.92 0.000% * 0.0966% (0.10 10.00 0.02 0.02) = 0.000% HA PRO 58 - HG12 ILE 89 18.97 +/- 0.38 0.001% * 0.0061% (0.06 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG3 LYS+ 38 20.51 +/- 1.24 0.001% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% HA PRO 58 - HG3 LYS+ 99 21.11 +/- 0.91 0.000% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% HA SER 13 - HG3 LYS+ 99 21.87 +/- 2.61 0.000% * 0.0133% (0.14 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG3 LYS+ 38 17.85 +/- 1.19 0.001% * 0.0014% (0.01 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG12 ILE 89 23.25 +/- 0.48 0.000% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% HA SER 13 - HG3 LYS+ 38 20.62 +/- 3.05 0.000% * 0.0014% (0.01 1.00 0.02 0.02) = 0.000% HA PHE 59 - HG3 LYS+ 38 25.00 +/- 0.56 0.000% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HG3 LYS+ 38 30.82 +/- 0.73 0.000% * 0.0085% (0.09 1.00 0.02 0.02) = 0.000% HA SER 13 - HG12 ILE 89 29.31 +/- 1.25 0.000% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% HA PRO 58 - HG3 LYS+ 38 27.67 +/- 0.54 0.000% * 0.0016% (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 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 = 0.938, support = 4.63, residual support = 177.0: * O T QE LYS+ 99 - HG3 LYS+ 99 2.37 +/- 0.41 56.169% * 89.0505% (1.00 10.00 4.66 174.75) = 93.210% kept O T QE LYS+ 38 - HG3 LYS+ 38 2.48 +/- 0.35 43.721% * 8.3338% (0.09 10.00 4.28 208.43) = 6.790% kept T QE LYS+ 102 - HG3 LYS+ 99 8.95 +/- 0.94 0.031% * 0.6117% (0.69 10.00 0.02 1.34) = 0.000% T QE LYS+ 38 - HG3 LYS+ 99 9.32 +/- 0.62 0.018% * 0.7986% (0.90 10.00 0.02 0.02) = 0.000% T QE LYS+ 99 - HG3 LYS+ 38 9.34 +/- 0.80 0.022% * 0.0929% (0.10 10.00 0.02 0.02) = 0.000% HB2 PHE 97 - HG3 LYS+ 99 8.93 +/- 0.59 0.020% * 0.0366% (0.41 1.00 0.02 0.02) = 0.000% T QE LYS+ 102 - HG3 LYS+ 38 11.09 +/- 1.33 0.008% * 0.0638% (0.07 10.00 0.02 0.02) = 0.000% T QE LYS+ 102 - HG12 ILE 89 15.07 +/- 1.10 0.001% * 0.2481% (0.28 10.00 0.02 0.02) = 0.000% T QE LYS+ 99 - HG12 ILE 89 17.97 +/- 0.34 0.000% * 0.3611% (0.41 10.00 0.02 0.02) = 0.000% HB3 TRP 27 - HG12 ILE 89 11.75 +/- 0.46 0.004% * 0.0162% (0.18 1.00 0.02 0.02) = 0.000% HB2 PHE 97 - HG12 ILE 89 12.27 +/- 0.46 0.004% * 0.0148% (0.17 1.00 0.02 0.02) = 0.000% T QE LYS+ 38 - HG12 ILE 89 22.54 +/- 0.64 0.000% * 0.3239% (0.36 10.00 0.02 0.02) = 0.000% HB3 TRP 27 - HG3 LYS+ 99 18.50 +/- 0.76 0.000% * 0.0399% (0.45 1.00 0.02 0.02) = 0.000% HB2 PHE 97 - HG3 LYS+ 38 16.64 +/- 0.83 0.001% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HG3 LYS+ 38 18.92 +/- 0.53 0.000% * 0.0042% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 1176 (4.38, 1.70, 30.22 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.82, residual support = 174.7: * T HA LYS+ 99 - QD LYS+ 99 3.88 +/- 0.15 73.807% * 95.6295% (1.00 10.00 5.82 174.75) = 99.986% kept HA LEU 40 - QD LYS+ 99 4.71 +/- 0.47 25.208% * 0.0238% (0.25 1.00 0.02 15.40) = 0.009% T HA LEU 123 - QD LYS+ 99 10.21 +/- 0.85 0.245% * 0.8295% (0.87 10.00 0.02 0.02) = 0.003% T HA LYS+ 99 - QD LYS+ 106 11.01 +/- 0.81 0.157% * 0.7700% (0.81 10.00 0.02 0.02) = 0.002% T HA ILE 56 - QD LYS+ 106 13.91 +/- 0.80 0.039% * 0.7283% (0.76 10.00 0.02 0.02) = 0.000% HA ASN 35 - QD LYS+ 99 9.98 +/- 0.52 0.267% * 0.0923% (0.97 1.00 0.02 0.02) = 0.000% T HA LEU 123 - QD LYS+ 106 16.44 +/- 0.61 0.014% * 0.6679% (0.70 10.00 0.02 0.02) = 0.000% T HA ILE 56 - QD LYS+ 99 18.32 +/- 0.88 0.007% * 0.9046% (0.95 10.00 0.02 0.02) = 0.000% HA ASP- 113 - QD LYS+ 106 14.29 +/- 1.16 0.039% * 0.0643% (0.67 1.00 0.02 0.02) = 0.000% HA LEU 40 - QD LYS+ 106 12.06 +/- 0.91 0.094% * 0.0192% (0.20 1.00 0.02 0.02) = 0.000% HA ASN 35 - QD LYS+ 106 15.36 +/- 1.26 0.022% * 0.0743% (0.78 1.00 0.02 0.02) = 0.000% HA PHE 59 - QD LYS+ 106 13.96 +/- 0.58 0.036% * 0.0192% (0.20 1.00 0.02 0.02) = 0.000% HA ASP- 113 - QD LYS+ 99 18.35 +/- 0.39 0.007% * 0.0799% (0.84 1.00 0.02 0.02) = 0.000% HA PHE 59 - QD LYS+ 99 15.05 +/- 0.66 0.021% * 0.0238% (0.25 1.00 0.02 0.02) = 0.000% HA GLU- 15 - QD LYS+ 99 16.25 +/- 1.08 0.014% * 0.0129% (0.14 1.00 0.02 0.02) = 0.000% HA PRO 58 - QD LYS+ 106 17.15 +/- 0.54 0.010% * 0.0119% (0.12 1.00 0.02 0.02) = 0.000% HA PRO 58 - QD LYS+ 99 18.50 +/- 0.79 0.006% * 0.0148% (0.15 1.00 0.02 0.02) = 0.000% HA SER 13 - QD LYS+ 99 20.83 +/- 1.87 0.003% * 0.0129% (0.14 1.00 0.02 0.02) = 0.000% HA GLU- 15 - QD LYS+ 106 21.19 +/- 1.10 0.003% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% HA SER 13 - QD LYS+ 106 26.80 +/- 1.67 0.001% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.05 A, kept. Peak 1179 (1.33, 1.70, 30.22 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 5.87, residual support = 174.7: * O HG2 LYS+ 99 - QD LYS+ 99 2.32 +/- 0.15 99.430% * 91.7124% (1.00 1.00 5.87 174.75) = 99.999% kept T HG2 LYS+ 111 - QD LYS+ 106 10.80 +/- 1.02 0.015% * 2.2576% (0.72 10.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 106 7.24 +/- 0.80 0.147% * 0.1828% (0.58 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 106 7.43 +/- 1.28 0.228% * 0.0560% (0.18 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD LYS+ 99 9.83 +/- 0.58 0.019% * 0.3065% (0.98 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 99 8.15 +/- 0.61 0.063% * 0.0696% (0.22 1.00 0.02 15.70) = 0.000% QB ALA 124 - QD LYS+ 99 9.14 +/- 0.99 0.037% * 0.0965% (0.31 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD LYS+ 106 12.46 +/- 0.62 0.005% * 0.2517% (0.81 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 99 11.99 +/- 0.94 0.006% * 0.1770% (0.57 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 106 11.30 +/- 0.90 0.009% * 0.1129% (0.36 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 106 10.97 +/- 0.87 0.011% * 0.0859% (0.27 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 99 19.26 +/- 0.52 0.000% * 2.8040% (0.90 10.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 106 12.50 +/- 0.56 0.004% * 0.1425% (0.46 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 99 14.06 +/- 0.62 0.002% * 0.2612% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 106 10.54 +/- 1.02 0.014% * 0.0388% (0.12 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 106 14.56 +/- 1.46 0.002% * 0.2103% (0.67 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 106 15.35 +/- 1.57 0.002% * 0.1729% (0.55 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 99 14.96 +/- 0.71 0.002% * 0.1402% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 99 16.36 +/- 0.42 0.001% * 0.2270% (0.73 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD LYS+ 106 17.68 +/- 1.29 0.001% * 0.2468% (0.79 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 106 15.95 +/- 0.65 0.001% * 0.0777% (0.25 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 99 17.58 +/- 0.40 0.001% * 0.1067% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 99 20.63 +/- 0.66 0.000% * 0.2148% (0.69 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 99 17.55 +/- 0.32 0.001% * 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 = 174.7: * O T HG3 LYS+ 99 - QD LYS+ 99 2.44 +/- 0.14 99.489% * 94.6730% (1.00 10.00 5.27 174.75) = 99.999% kept T HG12 ILE 89 - QD LYS+ 106 8.03 +/- 1.11 0.119% * 0.3134% (0.33 10.00 0.02 0.02) = 0.000% QG2 THR 39 - QD LYS+ 99 6.65 +/- 0.42 0.283% * 0.0612% (0.65 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - QD LYS+ 99 9.79 +/- 0.70 0.029% * 0.3553% (0.38 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD LYS+ 106 12.29 +/- 0.64 0.007% * 0.7623% (0.81 10.00 0.02 0.02) = 0.000% T QG2 ILE 56 - QD LYS+ 106 10.30 +/- 0.73 0.021% * 0.1697% (0.18 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 106 14.38 +/- 1.27 0.003% * 0.7606% (0.80 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 106 11.88 +/- 0.94 0.008% * 0.2600% (0.27 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 99 17.27 +/- 1.34 0.001% * 0.9446% (1.00 10.00 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 99 11.82 +/- 0.96 0.010% * 0.0938% (0.99 1.00 0.02 0.02) = 0.000% QB ALA 91 - QD LYS+ 106 10.75 +/- 1.03 0.018% * 0.0493% (0.52 1.00 0.02 0.02) = 0.000% T QG2 ILE 56 - QD LYS+ 99 15.00 +/- 0.68 0.002% * 0.2108% (0.22 10.00 0.02 0.02) = 0.000% T HG12 ILE 89 - QD LYS+ 99 17.39 +/- 0.33 0.001% * 0.3892% (0.41 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - QD LYS+ 106 18.02 +/- 1.19 0.001% * 0.2861% (0.30 10.00 0.02 0.02) = 0.000% QG2 THR 39 - QD LYS+ 106 13.74 +/- 0.82 0.004% * 0.0493% (0.52 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 99 16.35 +/- 1.02 0.001% * 0.0896% (0.95 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 99 20.09 +/- 0.53 0.000% * 0.3229% (0.34 10.00 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 106 16.73 +/- 1.21 0.001% * 0.0756% (0.80 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 106 18.81 +/- 1.32 0.001% * 0.0721% (0.76 1.00 0.02 0.02) = 0.000% QB ALA 91 - QD LYS+ 99 19.49 +/- 0.86 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 = 4.34, residual support = 174.7: * O T QE LYS+ 99 - QD LYS+ 99 2.10 +/- 0.03 99.634% * 96.3213% (1.00 10.00 4.34 174.75) = 99.999% kept T QE LYS+ 102 - QD LYS+ 99 8.35 +/- 0.84 0.032% * 0.6616% (0.69 10.00 0.02 1.34) = 0.000% T QE LYS+ 102 - QD LYS+ 106 9.02 +/- 0.92 0.020% * 0.5327% (0.55 10.00 0.02 0.02) = 0.000% T QE LYS+ 38 - QD LYS+ 99 9.66 +/- 0.78 0.012% * 0.8638% (0.90 10.00 0.02 0.02) = 0.000% HB2 PHE 97 - QD LYS+ 106 5.83 +/- 0.37 0.234% * 0.0319% (0.33 1.00 0.02 10.68) = 0.000% T QE LYS+ 99 - QD LYS+ 106 11.67 +/- 0.70 0.004% * 0.7755% (0.81 10.00 0.02 0.02) = 0.000% HB2 PHE 97 - QD LYS+ 99 7.29 +/- 0.49 0.062% * 0.0396% (0.41 1.00 0.02 0.02) = 0.000% T QE LYS+ 38 - QD LYS+ 106 17.25 +/- 1.16 0.000% * 0.6955% (0.72 10.00 0.02 0.02) = 0.000% HB3 TRP 27 - QD LYS+ 106 15.15 +/- 1.50 0.001% * 0.0348% (0.36 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - QD LYS+ 99 17.97 +/- 0.58 0.000% * 0.0432% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.76 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 = 0.981, support = 5.24, residual support = 170.8: * T HA LYS+ 99 - QE LYS+ 99 3.91 +/- 0.20 45.019% * 96.0538% (1.00 10.00 5.33 174.75) = 97.531% kept HA LEU 40 - QE LYS+ 99 3.83 +/- 0.39 49.376% * 2.2053% (0.25 1.00 1.84 15.40) = 2.456% kept T HA LYS+ 99 - QE LYS+ 102 8.23 +/- 0.84 0.550% * 0.6551% (0.68 10.00 0.02 1.34) = 0.008% HA ASN 35 - QE LYS+ 38 6.01 +/- 0.62 3.651% * 0.0250% (0.26 1.00 0.02 0.02) = 0.002% T HA LYS+ 99 - QE LYS+ 38 9.54 +/- 0.62 0.205% * 0.2591% (0.27 10.00 0.02 0.02) = 0.001% HA LEU 123 - QE LYS+ 99 9.33 +/- 1.01 0.286% * 0.0833% (0.87 1.00 0.02 0.02) = 0.001% HA ASN 35 - QE LYS+ 102 9.85 +/- 1.37 0.293% * 0.0632% (0.66 1.00 0.02 0.02) = 0.000% HA ASN 35 - QE LYS+ 99 9.57 +/- 0.61 0.193% * 0.0927% (0.97 1.00 0.02 0.02) = 0.000% HA LEU 40 - QE LYS+ 102 9.91 +/- 0.75 0.165% * 0.0163% (0.17 1.00 0.02 0.02) = 0.000% HA LEU 40 - QE LYS+ 38 9.65 +/- 0.33 0.188% * 0.0065% (0.07 1.00 0.02 0.02) = 0.000% HA ILE 56 - QE LYS+ 99 18.11 +/- 0.98 0.004% * 0.0909% (0.95 1.00 0.02 0.02) = 0.000% HA PHE 59 - QE LYS+ 99 14.52 +/- 0.44 0.016% * 0.0240% (0.25 1.00 0.02 0.02) = 0.000% HA ASP- 113 - QE LYS+ 99 18.74 +/- 0.61 0.004% * 0.0802% (0.84 1.00 0.02 0.02) = 0.000% HA GLU- 15 - QE LYS+ 99 14.44 +/- 1.16 0.018% * 0.0130% (0.14 1.00 0.02 0.02) = 0.000% HA LEU 123 - QE LYS+ 102 18.70 +/- 1.16 0.004% * 0.0568% (0.59 1.00 0.02 0.02) = 0.000% HA ILE 56 - QE LYS+ 102 22.31 +/- 0.68 0.001% * 0.0620% (0.65 1.00 0.02 0.02) = 0.000% HA PRO 58 - QE LYS+ 99 17.71 +/- 0.55 0.005% * 0.0148% (0.15 1.00 0.02 0.02) = 0.000% HA ASP- 113 - QE LYS+ 102 22.42 +/- 0.81 0.001% * 0.0547% (0.57 1.00 0.02 0.02) = 0.000% HA LEU 123 - QE LYS+ 38 19.51 +/- 1.13 0.003% * 0.0225% (0.23 1.00 0.02 0.02) = 0.000% HA SER 13 - QE LYS+ 99 18.93 +/- 1.96 0.004% * 0.0130% (0.14 1.00 0.02 0.02) = 0.000% HA PHE 59 - QE LYS+ 102 20.67 +/- 0.55 0.002% * 0.0163% (0.17 1.00 0.02 0.02) = 0.000% HA GLU- 15 - QE LYS+ 38 17.60 +/- 0.93 0.005% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HA GLU- 15 - QE LYS+ 102 21.83 +/- 1.22 0.001% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% HA SER 13 - QE LYS+ 38 19.78 +/- 2.30 0.003% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HA ILE 56 - QE LYS+ 38 27.18 +/- 0.89 0.000% * 0.0245% (0.26 1.00 0.02 0.02) = 0.000% HA PRO 58 - QE LYS+ 102 23.98 +/- 0.52 0.001% * 0.0101% (0.11 1.00 0.02 0.02) = 0.000% HA ASP- 113 - QE LYS+ 38 28.91 +/- 0.69 0.000% * 0.0216% (0.23 1.00 0.02 0.02) = 0.000% HA PHE 59 - QE LYS+ 38 24.03 +/- 0.51 0.001% * 0.0065% (0.07 1.00 0.02 0.02) = 0.000% HA SER 13 - QE LYS+ 102 26.21 +/- 2.38 0.001% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% HA PRO 58 - QE LYS+ 38 26.50 +/- 0.48 0.000% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.02 A, kept. Peak 1189 (1.72, 3.01, 42.52 ppm): 18 chemical-shift based assignments, quality = 0.427, support = 4.37, residual support = 174.7: O T QD LYS+ 99 - QE LYS+ 99 2.10 +/- 0.03 95.808% * 59.3751% (0.41 10.00 4.34 174.75) = 97.358% kept HB3 LYS+ 99 - QE LYS+ 99 3.84 +/- 0.46 4.028% * 38.3099% (1.00 1.00 5.31 174.75) = 2.641% kept T QD LYS+ 99 - QE LYS+ 102 8.35 +/- 0.84 0.031% * 0.4049% (0.28 10.00 0.02 1.34) = 0.000% HB3 LYS+ 99 - QE LYS+ 102 7.43 +/- 1.15 0.087% * 0.0985% (0.68 1.00 0.02 1.34) = 0.000% T QD LYS+ 106 - QE LYS+ 102 9.02 +/- 0.92 0.019% * 0.3697% (0.26 10.00 0.02 0.02) = 0.000% T QD LYS+ 106 - QE LYS+ 99 11.67 +/- 0.70 0.003% * 0.5420% (0.38 10.00 0.02 0.02) = 0.000% T QD LYS+ 99 - QE LYS+ 38 9.66 +/- 0.78 0.012% * 0.1602% (0.11 10.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QE LYS+ 38 10.57 +/- 0.89 0.007% * 0.0390% (0.27 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - QE LYS+ 99 15.21 +/- 0.61 0.001% * 0.1416% (0.98 1.00 0.02 0.02) = 0.000% T QD LYS+ 106 - QE LYS+ 38 17.25 +/- 1.16 0.000% * 0.1462% (0.10 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 99 13.32 +/- 0.61 0.002% * 0.0322% (0.22 1.00 0.02 0.02) = 0.000% HB ILE 89 - QE LYS+ 102 17.10 +/- 1.19 0.000% * 0.0753% (0.52 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - QE LYS+ 102 18.06 +/- 0.52 0.000% * 0.0965% (0.67 1.00 0.02 0.02) = 0.000% HB ILE 89 - QE LYS+ 99 19.36 +/- 0.36 0.000% * 0.1104% (0.76 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 102 15.59 +/- 1.09 0.001% * 0.0219% (0.15 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 38 16.86 +/- 0.50 0.000% * 0.0087% (0.06 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - QE LYS+ 38 23.12 +/- 0.59 0.000% * 0.0382% (0.26 1.00 0.02 0.02) = 0.000% HB ILE 89 - QE LYS+ 38 23.75 +/- 0.58 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 = 0.934, support = 4.63, residual support = 177.2: * O T HG3 LYS+ 99 - QE LYS+ 99 2.37 +/- 0.41 55.785% * 88.1476% (1.00 10.00 4.66 174.75) = 92.705% kept O T HG3 LYS+ 38 - QE LYS+ 38 2.48 +/- 0.35 43.345% * 8.9252% (0.10 10.00 4.28 208.43) = 7.293% kept QG2 THR 39 - QE LYS+ 99 5.06 +/- 0.60 0.726% * 0.0570% (0.65 1.00 0.02 0.02) = 0.001% T HG3 LYS+ 99 - QE LYS+ 102 8.95 +/- 0.94 0.030% * 0.6011% (0.68 10.00 0.02 1.34) = 0.000% T HG3 LYS+ 38 - QE LYS+ 99 9.34 +/- 0.80 0.022% * 0.3308% (0.38 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QE LYS+ 38 9.32 +/- 0.62 0.017% * 0.2378% (0.27 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - QE LYS+ 102 11.09 +/- 1.33 0.008% * 0.2256% (0.26 10.00 0.02 0.02) = 0.000% HG LEU 71 - QE LYS+ 99 10.35 +/- 1.09 0.009% * 0.0874% (0.99 1.00 0.02 0.02) = 0.000% QG2 THR 39 - QE LYS+ 38 7.98 +/- 0.43 0.044% * 0.0154% (0.17 1.00 0.02 15.95) = 0.000% T HG12 ILE 89 - QE LYS+ 102 15.07 +/- 1.10 0.001% * 0.2471% (0.28 10.00 0.02 0.02) = 0.000% QG2 THR 39 - QE LYS+ 102 11.80 +/- 0.76 0.004% * 0.0389% (0.44 1.00 0.02 0.02) = 0.000% T HG12 ILE 89 - QE LYS+ 99 17.97 +/- 0.34 0.000% * 0.3624% (0.41 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - QE LYS+ 99 14.93 +/- 1.08 0.001% * 0.0834% (0.95 1.00 0.02 0.02) = 0.000% HG LEU 71 - QE LYS+ 38 12.19 +/- 0.93 0.003% * 0.0236% (0.27 1.00 0.02 0.02) = 0.000% HG LEU 71 - QE LYS+ 102 15.77 +/- 1.36 0.001% * 0.0596% (0.68 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - QE LYS+ 99 16.60 +/- 1.48 0.001% * 0.0880% (1.00 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - QE LYS+ 99 14.92 +/- 0.73 0.001% * 0.0196% (0.22 1.00 0.02 0.02) = 0.000% QB ALA 91 - QE LYS+ 102 18.05 +/- 0.99 0.000% * 0.0389% (0.44 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - QE LYS+ 102 19.65 +/- 1.06 0.000% * 0.0600% (0.68 1.00 0.02 0.02) = 0.000% QB ALA 91 - QE LYS+ 99 19.96 +/- 0.63 0.000% * 0.0570% (0.65 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QE LYS+ 102 20.13 +/- 1.43 0.000% * 0.0569% (0.65 1.00 0.02 0.02) = 0.000% T HG12 ILE 89 - QE LYS+ 38 22.54 +/- 0.64 0.000% * 0.0978% (0.11 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - QE LYS+ 38 17.64 +/- 1.00 0.000% * 0.0225% (0.26 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - QE LYS+ 102 17.46 +/- 0.64 0.000% * 0.0134% (0.15 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - QE LYS+ 99 20.69 +/- 0.57 0.000% * 0.0301% (0.34 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - QE LYS+ 102 21.64 +/- 1.08 0.000% * 0.0205% (0.23 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - QE LYS+ 38 21.91 +/- 0.98 0.000% * 0.0237% (0.27 1.00 0.02 0.02) = 0.000% QB ALA 91 - QE LYS+ 38 24.75 +/- 0.89 0.000% * 0.0154% (0.17 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - QE LYS+ 38 21.84 +/- 0.74 0.000% * 0.0053% (0.06 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - QE LYS+ 38 29.59 +/- 0.64 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 3.01 +/- 0.05 94.364% * 99.1823% (1.00 10.00 4.26 75.94) = 99.996% kept T HB2 GLU- 100 - HA LYS+ 38 5.01 +/- 0.53 5.371% * 0.0599% (0.06 10.00 0.02 0.02) = 0.003% HB3 PHE 97 - HA GLU- 100 10.70 +/- 0.18 0.047% * 0.0889% (0.90 1.00 0.02 0.02) = 0.000% QG GLN 32 - HA GLU- 100 10.32 +/- 0.44 0.060% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% QG GLN 32 - HA LYS+ 38 9.08 +/- 0.63 0.139% * 0.0017% (0.02 1.00 0.02 0.02) = 0.000% T HB2 PRO 58 - HA GLU- 100 25.85 +/- 0.35 0.000% * 0.4447% (0.45 10.00 0.02 0.02) = 0.000% HB3 PHE 97 - HA LYS+ 38 12.79 +/- 0.34 0.016% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HA GLU- 100 22.34 +/- 0.74 0.001% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HA GLU- 100 24.56 +/- 0.23 0.000% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% T HB2 PRO 58 - HA LYS+ 38 26.87 +/- 0.45 0.000% * 0.0269% (0.03 10.00 0.02 0.02) = 0.000% QG GLU- 79 - HA LYS+ 38 22.53 +/- 0.83 0.001% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HA LYS+ 38 26.43 +/- 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 2.36 +/- 0.05 88.608% * 99.2716% (1.00 10.00 4.26 75.94) = 99.992% kept T HB3 GLU- 100 - HA LYS+ 38 3.61 +/- 0.67 11.371% * 0.0600% (0.06 10.00 0.02 0.02) = 0.008% HB2 GLN 30 - HA GLU- 100 12.28 +/- 0.63 0.005% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA GLU- 100 14.57 +/- 0.54 0.002% * 0.0916% (0.92 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA GLU- 100 16.88 +/- 1.34 0.001% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA LYS+ 38 11.69 +/- 0.47 0.006% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA GLU- 100 15.01 +/- 1.01 0.001% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA GLU- 100 20.32 +/- 0.46 0.000% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HB VAL 108 - HA GLU- 100 20.60 +/- 0.50 0.000% * 0.0861% (0.87 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA LYS+ 38 13.72 +/- 0.37 0.002% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA GLU- 100 20.04 +/- 0.54 0.000% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA GLU- 100 24.10 +/- 0.30 0.000% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA LYS+ 38 14.00 +/- 1.10 0.002% * 0.0013% (0.01 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA LYS+ 38 16.65 +/- 0.96 0.001% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA GLU- 100 25.25 +/- 0.46 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA GLU- 100 31.07 +/- 0.58 0.000% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA LYS+ 38 21.93 +/- 0.60 0.000% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% HB VAL 108 - HA LYS+ 38 22.68 +/- 0.52 0.000% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA LYS+ 38 19.76 +/- 0.61 0.000% * 0.0013% (0.01 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA LYS+ 38 25.59 +/- 0.41 0.000% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA LYS+ 38 32.34 +/- 0.57 0.000% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA LYS+ 38 27.37 +/- 0.53 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 2.93 +/- 0.18 86.489% * 99.4988% (1.00 10.00 4.73 75.94) = 99.991% kept T HG2 GLU- 100 - HA LYS+ 38 4.17 +/- 0.43 13.409% * 0.0601% (0.06 10.00 0.02 0.02) = 0.009% HB VAL 70 - HA GLU- 100 11.08 +/- 0.84 0.035% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HA GLU- 100 12.77 +/- 0.33 0.013% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA GLU- 100 15.17 +/- 0.25 0.005% * 0.0863% (0.87 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA GLU- 100 16.12 +/- 0.48 0.003% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HB VAL 70 - HA LYS+ 38 11.45 +/- 0.59 0.027% * 0.0019% (0.02 1.00 0.02 0.02) = 0.000% QG GLN 17 - HA GLU- 100 17.76 +/- 1.08 0.002% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HA LYS+ 38 14.43 +/- 0.23 0.006% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA GLU- 100 24.26 +/- 0.50 0.000% * 0.0986% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HA GLU- 100 20.66 +/- 0.65 0.001% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA LYS+ 38 15.12 +/- 0.43 0.005% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA LYS+ 38 17.47 +/- 0.35 0.002% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA GLU- 100 28.04 +/- 0.73 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% QG GLN 17 - HA LYS+ 38 17.32 +/- 1.08 0.002% * 0.0015% (0.02 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA LYS+ 38 24.80 +/- 0.54 0.000% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HA LYS+ 38 20.03 +/- 0.48 0.001% * 0.0011% (0.01 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA LYS+ 38 29.81 +/- 0.67 0.000% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.07 A, kept. Peak 1198 (3.81, 2.37, 29.04 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 75.9: * O T HA GLU- 100 - HB2 GLU- 100 3.01 +/- 0.05 94.614% * 98.6741% (1.00 10.00 4.26 75.94) = 99.987% kept T HA LYS+ 38 - HB2 GLU- 100 5.01 +/- 0.53 5.384% * 0.2197% (0.22 10.00 0.02 0.02) = 0.013% T HD2 PRO 58 - HB2 GLU- 100 27.24 +/- 0.31 0.000% * 0.9672% (0.98 10.00 0.02 0.02) = 0.000% HA VAL 83 - HB2 GLU- 100 19.25 +/- 0.79 0.001% * 0.0985% (1.00 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HB2 GLU- 100 27.95 +/- 0.60 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 14.94 +/- 0.53 0.000% * 0.0985% (0.99 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HB2 GLU- 100 17.26 +/- 0.48 0.000% * 0.0917% (0.92 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HB2 GLU- 100 18.46 +/- 1.55 0.000% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% HB ILE 119 - HB2 GLU- 100 20.55 +/- 0.41 0.000% * 0.0985% (0.99 1.00 0.02 0.02) = 0.000% HB VAL 108 - HB2 GLU- 100 20.73 +/- 0.64 0.000% * 0.0862% (0.87 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HB2 GLU- 100 17.18 +/- 1.13 0.000% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HB2 GLU- 100 25.04 +/- 0.40 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HB2 GLU- 100 22.34 +/- 0.48 0.000% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB2 GLU- 100 25.09 +/- 0.60 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HB2 GLU- 100 32.15 +/- 0.59 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 3.03 +/- 0.04 99.956% * 99.5837% (1.00 10.00 3.25 75.94) = 100.000% kept HB2 MET 96 - HB2 GLU- 100 13.73 +/- 0.47 0.012% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HB2 GLU- 100 14.72 +/- 0.51 0.008% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% HB VAL 70 - HB2 GLU- 100 12.73 +/- 0.74 0.021% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 GLU- 100 18.71 +/- 0.46 0.002% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% QG GLN 17 - HB2 GLU- 100 19.85 +/- 0.93 0.001% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB2 GLU- 100 26.15 +/- 0.55 0.000% * 0.0987% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HB2 GLU- 100 22.99 +/- 0.65 0.001% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB2 GLU- 100 28.60 +/- 1.04 0.000% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.41 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 2.36 +/- 0.05 88.627% * 99.5406% (1.00 10.00 4.26 75.94) = 99.971% kept T HA LYS+ 38 - HB3 GLU- 100 3.61 +/- 0.67 11.373% * 0.2216% (0.22 10.00 0.02 0.02) = 0.029% HA VAL 83 - HB3 GLU- 100 19.73 +/- 0.53 0.000% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HB3 GLU- 100 27.82 +/- 0.32 0.000% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HB3 GLU- 100 28.57 +/- 0.53 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 99.998% * 99.6840% (1.00 10.00 2.00 75.94) = 100.000% kept HB3 PHE 97 - HB3 GLU- 100 11.89 +/- 0.17 0.001% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% QG GLN 32 - HB3 GLU- 100 11.57 +/- 0.51 0.001% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HB3 GLU- 100 25.49 +/- 0.25 0.000% * 0.0977% (0.98 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HB3 GLU- 100 24.21 +/- 0.78 0.000% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HB3 GLU- 100 27.47 +/- 0.47 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 2.43 +/- 0.09 99.989% * 99.0882% (1.00 10.00 3.25 75.94) = 100.000% kept T HB VAL 70 - HB3 GLU- 100 12.59 +/- 0.87 0.006% * 0.3058% (0.31 10.00 0.02 0.02) = 0.000% HB2 MET 96 - HB3 GLU- 100 14.52 +/- 0.26 0.002% * 0.0720% (0.73 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HB3 GLU- 100 16.02 +/- 0.27 0.001% * 0.0860% (0.87 1.00 0.02 0.02) = 0.000% T QG GLN 17 - HB3 GLU- 100 19.44 +/- 1.02 0.000% * 0.2471% (0.25 10.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB3 GLU- 100 18.01 +/- 0.60 0.001% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 GLU- 100 26.37 +/- 0.52 0.000% * 0.0982% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HB3 GLU- 100 22.53 +/- 0.69 0.000% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB3 GLU- 100 29.61 +/- 0.78 0.000% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.06 A, kept. Peak 1206 (3.81, 2.23, 38.95 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.73, residual support = 75.9: * O T HA GLU- 100 - HG2 GLU- 100 2.93 +/- 0.18 86.577% * 99.5406% (1.00 10.00 4.73 75.94) = 99.965% kept T HA LYS+ 38 - HG2 GLU- 100 4.17 +/- 0.43 13.422% * 0.2216% (0.22 10.00 0.02 0.02) = 0.035% HA VAL 83 - HG2 GLU- 100 20.43 +/- 0.64 0.001% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HG2 GLU- 100 26.39 +/- 0.71 0.000% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HG2 GLU- 100 27.64 +/- 0.81 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 3.03 +/- 0.04 99.928% * 99.6840% (1.00 10.00 3.25 75.94) = 100.000% kept HB3 PHE 97 - HG2 GLU- 100 10.83 +/- 0.46 0.051% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% QG GLN 32 - HG2 GLU- 100 12.55 +/- 0.54 0.021% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HG2 GLU- 100 23.91 +/- 0.44 0.000% * 0.0977% (0.98 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HG2 GLU- 100 24.35 +/- 1.00 0.000% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HG2 GLU- 100 25.81 +/- 0.81 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.28 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 2.43 +/- 0.09 99.991% * 98.4783% (1.00 10.00 3.25 75.94) = 100.000% kept T HB3 PRO 68 - HG2 GLU- 100 15.97 +/- 1.77 0.002% * 0.5575% (0.57 10.00 0.02 0.02) = 0.000% T QB GLU- 15 - HG2 GLU- 100 15.15 +/- 1.28 0.002% * 0.2192% (0.22 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG2 GLU- 100 14.33 +/- 0.82 0.003% * 0.0976% (0.99 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HG2 GLU- 100 16.66 +/- 0.69 0.001% * 0.0909% (0.92 1.00 0.02 0.02) = 0.000% T HB2 GLN 17 - HG2 GLU- 100 20.62 +/- 0.86 0.000% * 0.2192% (0.22 10.00 0.02 0.02) = 0.000% HB ILE 119 - HG2 GLU- 100 19.60 +/- 0.69 0.000% * 0.0976% (0.99 1.00 0.02 0.02) = 0.000% HB VAL 108 - HG2 GLU- 100 21.51 +/- 0.57 0.000% * 0.0854% (0.87 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HG2 GLU- 100 25.03 +/- 0.62 0.000% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG2 GLU- 100 25.27 +/- 0.64 0.000% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HG2 GLU- 100 31.61 +/- 0.78 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 17.46 +/- 0.98 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 99.992% * 99.5312% (1.00 10.00 2.00 15.44) = 100.000% kept HA ALA 34 - HA2 GLY 101 9.10 +/- 1.19 0.007% * 0.0942% (0.95 1.00 0.02 0.02) = 0.000% HA ASN 28 - HA2 GLY 101 11.60 +/- 1.84 0.002% * 0.0797% (0.80 1.00 0.02 0.02) = 0.000% HA THR 26 - HA2 GLY 101 17.31 +/- 1.77 0.000% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HA LEU 115 - HA2 GLY 101 20.60 +/- 0.40 0.000% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HA2 GLY 101 22.09 +/- 0.66 0.000% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% HA ALA 124 - HA2 GLY 101 20.62 +/- 1.58 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HA2 GLY 101 29.23 +/- 0.84 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 = 160.3: * O T QB LYS+ 102 - HA LYS+ 102 2.38 +/- 0.07 98.242% * 99.0531% (1.00 10.00 6.31 160.26) = 99.999% kept HG12 ILE 103 - HA LYS+ 102 4.79 +/- 0.35 1.716% * 0.0338% (0.34 1.00 0.02 22.61) = 0.001% T HB VAL 41 - HA LYS+ 102 9.48 +/- 1.24 0.036% * 0.4821% (0.49 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - HA LYS+ 102 13.15 +/- 0.46 0.004% * 0.0956% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HA LYS+ 102 17.71 +/- 0.54 0.001% * 0.0680% (0.69 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HA LYS+ 102 20.77 +/- 0.44 0.000% * 0.0971% (0.98 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA LYS+ 102 21.85 +/- 0.25 0.000% * 0.0914% (0.92 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HA LYS+ 102 23.72 +/- 0.51 0.000% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA LYS+ 102 20.55 +/- 0.61 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HA LYS+ 102 26.38 +/- 0.33 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 = 160.3: * O T HG2 LYS+ 102 - HA LYS+ 102 3.13 +/- 0.49 99.823% * 99.3298% (1.00 10.00 5.75 160.26) = 100.000% kept HG LEU 40 - HA LYS+ 102 10.14 +/- 0.58 0.124% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% HG LEU 73 - HA LYS+ 102 13.96 +/- 0.72 0.018% * 0.0974% (0.98 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HA LYS+ 102 16.50 +/- 1.12 0.007% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 67 - HA LYS+ 102 17.18 +/- 1.35 0.006% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HA LYS+ 102 19.11 +/- 0.77 0.003% * 0.0862% (0.87 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HA LYS+ 102 19.72 +/- 0.69 0.002% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 120 - HA LYS+ 102 16.88 +/- 0.36 0.005% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 80 - HA LYS+ 102 18.04 +/- 1.08 0.004% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 61 - HA LYS+ 102 19.52 +/- 0.42 0.002% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 110 - HA LYS+ 102 19.59 +/- 0.27 0.002% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HA LYS+ 102 20.19 +/- 0.93 0.002% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 115 - HA LYS+ 102 21.39 +/- 0.82 0.001% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 1217 (1.38, 4.60, 54.68 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 5.05, residual support = 160.2: * O T HG3 LYS+ 102 - HA LYS+ 102 3.16 +/- 0.68 76.408% * 96.7067% (1.00 10.00 5.05 160.26) = 99.987% kept QB LEU 98 - HA LYS+ 102 4.24 +/- 0.41 21.509% * 0.0330% (0.34 1.00 0.02 1.63) = 0.010% T HG3 LYS+ 106 - HA LYS+ 102 9.34 +/- 0.39 0.170% * 0.9148% (0.95 10.00 0.02 0.02) = 0.002% HG LEU 98 - HA LYS+ 102 6.46 +/- 0.76 1.856% * 0.0269% (0.28 1.00 0.02 1.63) = 0.001% T HG3 LYS+ 33 - HA LYS+ 102 15.46 +/- 0.68 0.008% * 0.9148% (0.95 10.00 0.02 0.02) = 0.000% HB VAL 42 - HA LYS+ 102 12.66 +/- 0.37 0.027% * 0.0948% (0.98 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 102 15.80 +/- 0.52 0.006% * 0.0965% (1.00 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA LYS+ 102 23.74 +/- 0.66 0.001% * 0.9479% (0.98 10.00 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 102 15.74 +/- 0.47 0.007% * 0.0363% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA LYS+ 102 17.34 +/- 0.91 0.004% * 0.0191% (0.20 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA LYS+ 102 20.36 +/- 0.25 0.001% * 0.0398% (0.41 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 102 23.85 +/- 2.44 0.001% * 0.0587% (0.61 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA LYS+ 102 25.57 +/- 0.27 0.000% * 0.0959% (0.99 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 102 19.78 +/- 0.46 0.002% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 1218 (1.68, 4.60, 54.68 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.05, residual support = 160.3: * T QD LYS+ 102 - HA LYS+ 102 2.75 +/- 0.68 99.298% * 98.2489% (1.00 10.00 5.05 160.26) = 100.000% kept QD LYS+ 38 - HA LYS+ 102 10.01 +/- 0.68 0.104% * 0.0787% (0.80 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HA LYS+ 102 7.97 +/- 0.38 0.330% * 0.0219% (0.22 1.00 0.02 1.34) = 0.000% QD LYS+ 106 - HA LYS+ 102 8.77 +/- 1.00 0.238% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 102 16.23 +/- 1.29 0.007% * 0.0636% (0.65 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HA LYS+ 102 14.62 +/- 0.57 0.010% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA LYS+ 102 14.86 +/- 0.40 0.008% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 102 22.27 +/- 0.51 0.001% * 0.5562% (0.57 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HA LYS+ 102 23.46 +/- 0.63 0.000% * 0.6749% (0.69 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA LYS+ 102 19.84 +/- 0.45 0.001% * 0.0907% (0.92 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 102 23.04 +/- 0.25 0.001% * 0.0929% (0.95 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HA LYS+ 102 21.79 +/- 0.60 0.001% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.02 A, kept. Peak 1219 (3.02, 4.60, 54.68 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.05, residual support = 160.3: * T QE LYS+ 102 - HA LYS+ 102 3.09 +/- 0.31 99.778% * 98.4155% (1.00 10.00 5.05 160.26) = 99.998% kept T QE LYS+ 99 - HA LYS+ 102 9.31 +/- 0.43 0.162% * 0.6760% (0.69 10.00 0.02 1.34) = 0.001% T QE LYS+ 38 - HA LYS+ 102 11.31 +/- 0.70 0.060% * 0.9085% (0.92 10.00 0.02 0.02) = 0.001% Distance limit 3.43 A violated in 0 structures by 0.01 A, kept. Peak 1220 (4.60, 1.81, 34.65 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 160.3: * O T HA LYS+ 102 - QB LYS+ 102 2.38 +/- 0.07 99.950% * 99.1785% (1.00 10.00 6.31 160.26) = 100.000% kept T HA LYS+ 102 - HB VAL 41 9.48 +/- 1.24 0.037% * 0.4456% (0.45 10.00 0.02 0.02) = 0.000% HA CYS 21 - HB VAL 41 12.40 +/- 0.72 0.005% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HA ALA 20 - HB VAL 41 12.07 +/- 0.75 0.006% * 0.0088% (0.09 1.00 0.02 0.02) = 0.000% HA CYS 21 - QB LYS+ 102 19.42 +/- 0.57 0.000% * 0.0828% (0.84 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - QB LYS+ 102 19.95 +/- 0.49 0.000% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% HA ALA 20 - QB LYS+ 102 19.27 +/- 0.52 0.000% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HB VAL 41 21.13 +/- 0.91 0.000% * 0.0217% (0.22 1.00 0.02 0.02) = 0.000% HA CYS 50 - QB LYS+ 102 24.47 +/- 0.49 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HA CYS 50 - HB VAL 41 21.76 +/- 0.47 0.000% * 0.0200% (0.20 1.00 0.02 0.02) = 0.000% HA TRP 49 - QB LYS+ 102 28.61 +/- 0.54 0.000% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HA TRP 49 - HB VAL 41 26.16 +/- 0.44 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 = 160.3: * O T HG2 LYS+ 102 - QB LYS+ 102 2.35 +/- 0.14 97.632% * 96.6607% (1.00 10.00 5.31 160.26) = 99.999% kept HG LEU 73 - HB VAL 41 5.29 +/- 1.22 1.708% * 0.0426% (0.44 1.00 0.02 0.35) = 0.001% HG LEU 40 - HB VAL 41 6.01 +/- 0.96 0.537% * 0.0348% (0.36 1.00 0.02 17.45) = 0.000% T HG2 LYS+ 102 - HB VAL 41 10.85 +/- 1.20 0.014% * 0.4343% (0.45 10.00 0.02 0.02) = 0.000% T HG LEU 67 - HB VAL 41 11.05 +/- 1.21 0.011% * 0.2983% (0.31 10.00 0.02 0.02) = 0.000% HG LEU 40 - QB LYS+ 102 8.84 +/- 0.95 0.043% * 0.0774% (0.80 1.00 0.02 0.02) = 0.000% T HG LEU 67 - QB LYS+ 102 15.07 +/- 1.76 0.002% * 0.6640% (0.69 10.00 0.02 0.02) = 0.000% T QG LYS+ 66 - HB VAL 41 14.34 +/- 0.60 0.002% * 0.3767% (0.39 10.00 0.02 0.02) = 0.000% T QG LYS+ 66 - QB LYS+ 102 16.78 +/- 0.98 0.001% * 0.8385% (0.87 10.00 0.02 0.02) = 0.000% HB3 LEU 67 - HB VAL 41 10.11 +/- 1.16 0.019% * 0.0298% (0.31 1.00 0.02 0.02) = 0.000% HG LEU 73 - QB LYS+ 102 13.68 +/- 0.67 0.003% * 0.0947% (0.98 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HB VAL 41 10.92 +/- 1.45 0.013% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QB LYS+ 102 14.52 +/- 1.61 0.002% * 0.0664% (0.69 1.00 0.02 0.02) = 0.000% QB ALA 61 - HB VAL 41 13.71 +/- 0.47 0.003% * 0.0229% (0.24 1.00 0.02 0.02) = 0.000% QB ALA 120 - QB LYS+ 102 14.37 +/- 0.46 0.002% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 80 - HB VAL 41 13.60 +/- 0.90 0.003% * 0.0148% (0.15 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QB LYS+ 102 17.83 +/- 0.56 0.001% * 0.0774% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 61 - QB LYS+ 102 17.87 +/- 0.57 0.001% * 0.0509% (0.53 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HB VAL 41 17.33 +/- 1.14 0.001% * 0.0348% (0.36 1.00 0.02 0.02) = 0.000% HG LEU 80 - QB LYS+ 102 18.04 +/- 0.97 0.001% * 0.0330% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 110 - QB LYS+ 102 18.09 +/- 0.32 0.000% * 0.0298% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 120 - HB VAL 41 16.08 +/- 0.69 0.001% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QB LYS+ 102 19.01 +/- 0.95 0.000% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 115 - QB LYS+ 102 19.17 +/- 0.65 0.000% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 110 - HB VAL 41 17.80 +/- 0.55 0.001% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% HG LEU 115 - HB VAL 41 19.01 +/- 1.35 0.000% * 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 = 0.96, support = 4.66, residual support = 153.9: * O T HG3 LYS+ 102 - QB LYS+ 102 2.35 +/- 0.18 73.792% * 81.1240% (1.00 10.00 4.75 160.26) = 95.311% kept T QB LEU 98 - HB VAL 41 3.95 +/- 1.42 23.670% * 12.4339% (0.15 10.00 2.96 23.96) = 4.686% kept T HB VAL 42 - HB VAL 41 6.19 +/- 0.22 0.218% * 0.3573% (0.44 10.00 0.02 23.70) = 0.001% T HG3 LYS+ 33 - HB VAL 41 8.25 +/- 1.20 0.085% * 0.3448% (0.43 10.00 0.02 0.02) = 0.000% QB LEU 98 - QB LYS+ 102 5.10 +/- 0.47 0.861% * 0.0277% (0.34 1.00 0.02 1.63) = 0.000% T HG3 LYS+ 106 - QB LYS+ 102 8.89 +/- 0.50 0.028% * 0.7674% (0.95 10.00 0.02 0.02) = 0.000% HG LEU 98 - HB VAL 41 5.26 +/- 1.27 1.059% * 0.0101% (0.12 1.00 0.02 23.96) = 0.000% T HB VAL 42 - QB LYS+ 102 11.85 +/- 0.51 0.005% * 0.7952% (0.98 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - HB VAL 41 7.64 +/- 0.80 0.101% * 0.0364% (0.45 1.00 0.02 0.35) = 0.000% HG LEU 98 - QB LYS+ 102 7.06 +/- 0.68 0.152% * 0.0226% (0.28 1.00 0.02 1.63) = 0.000% T HG3 LYS+ 102 - HB VAL 41 11.36 +/- 1.50 0.009% * 0.3645% (0.45 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HB VAL 41 12.10 +/- 1.32 0.004% * 0.3448% (0.43 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QB LYS+ 102 14.70 +/- 0.69 0.001% * 0.7674% (0.95 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HB VAL 41 16.28 +/- 0.76 0.001% * 0.3573% (0.44 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QB LYS+ 102 21.46 +/- 0.86 0.000% * 0.7952% (0.98 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - QB LYS+ 102 15.49 +/- 0.42 0.001% * 0.0809% (1.00 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 112 - QB LYS+ 102 22.93 +/- 0.28 0.000% * 0.8041% (0.99 10.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HB VAL 41 12.07 +/- 0.71 0.005% * 0.0056% (0.07 1.00 0.02 0.02) = 0.000% QB ALA 84 - QB LYS+ 102 15.58 +/- 0.63 0.001% * 0.0304% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 124 - QB LYS+ 102 14.40 +/- 1.08 0.002% * 0.0161% (0.20 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 112 - HB VAL 41 23.89 +/- 0.87 0.000% * 0.3613% (0.45 10.00 0.02 0.02) = 0.000% QB ALA 84 - HB VAL 41 14.11 +/- 0.52 0.002% * 0.0137% (0.17 1.00 0.02 0.02) = 0.000% QB ALA 12 - HB VAL 41 16.69 +/- 2.15 0.001% * 0.0221% (0.27 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QB LYS+ 102 19.09 +/- 0.31 0.000% * 0.0334% (0.41 1.00 0.02 0.02) = 0.000% QB ALA 12 - QB LYS+ 102 21.65 +/- 2.12 0.000% * 0.0492% (0.61 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB VAL 41 15.72 +/- 1.14 0.001% * 0.0072% (0.09 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HB VAL 41 17.58 +/- 0.85 0.000% * 0.0150% (0.18 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QB LYS+ 102 18.95 +/- 0.45 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 = 160.3: * O T QD LYS+ 102 - QB LYS+ 102 2.34 +/- 0.35 98.893% * 94.6216% (1.00 10.00 4.75 160.26) = 99.999% kept T QD LYS+ 38 - QB LYS+ 102 8.39 +/- 1.04 0.077% * 0.7577% (0.80 10.00 0.02 0.02) = 0.001% QD LYS+ 99 - QB LYS+ 102 5.90 +/- 0.77 0.611% * 0.0211% (0.22 1.00 0.02 1.34) = 0.000% T QD LYS+ 102 - HB VAL 41 10.66 +/- 1.22 0.023% * 0.4252% (0.45 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HB VAL 41 10.48 +/- 0.47 0.016% * 0.3404% (0.36 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HB VAL 41 6.97 +/- 0.70 0.209% * 0.0175% (0.18 1.00 0.02 0.35) = 0.000% QD LYS+ 106 - QB LYS+ 102 8.54 +/- 0.77 0.069% * 0.0236% (0.25 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HB VAL 41 8.63 +/- 0.74 0.065% * 0.0095% (0.10 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HB VAL 41 15.37 +/- 1.01 0.002% * 0.2407% (0.25 10.00 0.02 0.02) = 0.000% T HB2 LEU 123 - HB VAL 41 17.80 +/- 1.05 0.001% * 0.3925% (0.41 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QB LYS+ 102 12.59 +/- 0.54 0.006% * 0.0498% (0.53 1.00 0.02 0.02) = 0.000% T HG3 PRO 93 - QB LYS+ 102 21.48 +/- 0.33 0.000% * 0.8951% (0.95 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - QB LYS+ 102 20.08 +/- 0.78 0.000% * 0.5357% (0.57 10.00 0.02 0.02) = 0.000% QD LYS+ 106 - HB VAL 41 11.66 +/- 1.51 0.016% * 0.0106% (0.11 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QB LYS+ 102 21.12 +/- 0.68 0.000% * 0.6500% (0.69 10.00 0.02 0.02) = 0.000% T HG3 PRO 93 - HB VAL 41 20.28 +/- 0.80 0.000% * 0.4022% (0.43 10.00 0.02 0.02) = 0.000% HB VAL 83 - HB VAL 41 13.17 +/- 0.78 0.004% * 0.0275% (0.29 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QB LYS+ 102 16.80 +/- 0.79 0.001% * 0.0873% (0.92 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QB LYS+ 102 14.47 +/- 0.52 0.002% * 0.0389% (0.41 1.00 0.02 0.02) = 0.000% HB VAL 83 - QB LYS+ 102 16.44 +/- 1.33 0.001% * 0.0612% (0.65 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HB VAL 41 14.71 +/- 0.82 0.002% * 0.0224% (0.24 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HB VAL 41 23.81 +/- 1.13 0.000% * 0.2920% (0.31 10.00 0.02 0.02) = 0.000% HB3 MET 92 - QB LYS+ 102 20.53 +/- 0.72 0.000% * 0.0536% (0.57 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HB VAL 41 20.53 +/- 0.92 0.000% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.55 A violated in 0 structures by 0.06 A, kept. Peak 1225 (3.02, 1.81, 34.65 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 160.3: * T QE LYS+ 102 - QB LYS+ 102 2.57 +/- 0.47 99.356% * 97.2926% (1.00 10.00 4.75 160.26) = 99.996% kept T QE LYS+ 99 - QB LYS+ 102 7.34 +/- 0.82 0.344% * 0.6683% (0.69 10.00 0.02 1.34) = 0.002% T QE LYS+ 38 - QB LYS+ 102 9.65 +/- 0.93 0.063% * 0.8981% (0.92 10.00 0.02 0.02) = 0.001% T QE LYS+ 99 - HB VAL 41 8.02 +/- 0.44 0.177% * 0.3003% (0.31 10.00 0.02 0.02) = 0.001% T QE LYS+ 102 - HB VAL 41 11.01 +/- 1.44 0.040% * 0.4372% (0.45 10.00 0.02 0.02) = 0.000% T QE LYS+ 38 - HB VAL 41 11.40 +/- 0.43 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 = 160.3: * O T HA LYS+ 102 - HG2 LYS+ 102 3.13 +/- 0.49 99.997% * 99.7392% (1.00 10.00 5.75 160.26) = 100.000% kept HA CYS 21 - HG2 LYS+ 102 21.86 +/- 0.81 0.001% * 0.0833% (0.84 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HG2 LYS+ 102 23.67 +/- 1.38 0.001% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% HA ALA 20 - HG2 LYS+ 102 22.00 +/- 0.79 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA CYS 50 - HG2 LYS+ 102 28.44 +/- 1.12 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HA TRP 49 - HG2 LYS+ 102 32.99 +/- 1.06 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 = 160.3: * O T QB LYS+ 102 - HG2 LYS+ 102 2.35 +/- 0.14 99.773% * 98.4503% (1.00 10.00 5.31 160.26) = 100.000% kept HG12 ILE 103 - HG2 LYS+ 102 7.38 +/- 0.91 0.210% * 0.0336% (0.34 1.00 0.02 22.61) = 0.000% T HB VAL 41 - HG2 LYS+ 102 10.85 +/- 1.20 0.014% * 0.4792% (0.49 10.00 0.02 0.02) = 0.000% T QB LYS+ 66 - HG2 LYS+ 102 18.51 +/- 1.13 0.000% * 0.6763% (0.69 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG2 LYS+ 102 14.08 +/- 0.90 0.002% * 0.0950% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HG2 LYS+ 102 21.80 +/- 1.09 0.000% * 0.0965% (0.98 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG2 LYS+ 102 24.08 +/- 1.33 0.000% * 0.0909% (0.92 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG2 LYS+ 102 24.90 +/- 0.97 0.000% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG2 LYS+ 102 21.17 +/- 1.45 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG2 LYS+ 102 28.62 +/- 1.24 0.000% * 0.0152% (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 1228 (1.45, 1.45, 25.01 ppm): 1 diagonal assignment: * HG2 LYS+ 102 - HG2 LYS+ 102 (1.00) kept Peak 1229 (1.38, 1.45, 25.01 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 4.42, residual support = 160.3: * O T HG3 LYS+ 102 - HG2 LYS+ 102 1.75 +/- 0.00 99.924% * 96.7067% (1.00 10.00 4.42 160.26) = 100.000% kept T HG3 LYS+ 106 - HG2 LYS+ 102 11.37 +/- 1.46 0.002% * 0.9148% (0.95 10.00 0.02 0.02) = 0.000% QB LEU 98 - HG2 LYS+ 102 6.23 +/- 0.71 0.062% * 0.0330% (0.34 1.00 0.02 1.63) = 0.000% HG LEU 98 - HG2 LYS+ 102 8.59 +/- 0.99 0.010% * 0.0269% (0.28 1.00 0.02 1.63) = 0.000% T HG3 LYS+ 33 - HG2 LYS+ 102 16.07 +/- 1.02 0.000% * 0.9148% (0.95 10.00 0.02 0.02) = 0.000% HB VAL 42 - HG2 LYS+ 102 14.19 +/- 1.00 0.000% * 0.0948% (0.98 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HG2 LYS+ 102 25.03 +/- 1.08 0.000% * 0.9479% (0.98 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - HG2 LYS+ 102 17.62 +/- 0.59 0.000% * 0.0965% (1.00 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG2 LYS+ 102 17.82 +/- 0.83 0.000% * 0.0363% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG2 LYS+ 102 17.20 +/- 1.53 0.000% * 0.0191% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 12 - HG2 LYS+ 102 24.17 +/- 2.26 0.000% * 0.0587% (0.61 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG2 LYS+ 102 22.59 +/- 1.25 0.000% * 0.0398% (0.41 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HG2 LYS+ 102 27.23 +/- 1.52 0.000% * 0.0959% (0.99 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HG2 LYS+ 102 21.77 +/- 0.65 0.000% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1230 (1.68, 1.45, 25.01 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.42, residual support = 160.3: * O T QD LYS+ 102 - HG2 LYS+ 102 2.21 +/- 0.08 99.868% * 98.2489% (1.00 10.00 4.42 160.26) = 100.000% kept QD LYS+ 38 - HG2 LYS+ 102 8.77 +/- 1.50 0.042% * 0.0787% (0.80 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HG2 LYS+ 102 7.71 +/- 1.03 0.076% * 0.0219% (0.22 1.00 0.02 1.34) = 0.000% QD LYS+ 106 - HG2 LYS+ 102 10.68 +/- 1.28 0.012% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 102 15.70 +/- 1.47 0.001% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 102 23.33 +/- 1.00 0.000% * 0.5562% (0.57 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG2 LYS+ 102 25.23 +/- 1.75 0.000% * 0.6749% (0.69 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 LYS+ 102 16.55 +/- 0.69 0.001% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 102 18.59 +/- 1.37 0.000% * 0.0636% (0.65 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 102 20.28 +/- 1.34 0.000% * 0.0907% (0.92 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 102 25.28 +/- 1.27 0.000% * 0.0929% (0.95 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 102 24.14 +/- 1.35 0.000% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.00 A, kept. Peak 1231 (3.02, 1.45, 25.01 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.42, residual support = 160.3: * O T QE LYS+ 102 - HG2 LYS+ 102 3.19 +/- 0.27 99.604% * 98.4155% (1.00 10.00 4.42 160.26) = 99.997% kept T QE LYS+ 99 - HG2 LYS+ 102 9.15 +/- 1.04 0.245% * 0.6760% (0.69 10.00 0.02 1.34) = 0.002% T QE LYS+ 38 - HG2 LYS+ 102 10.03 +/- 1.48 0.151% * 0.9085% (0.92 10.00 0.02 0.02) = 0.001% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 1232 (4.60, 1.38, 25.01 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 5.05, residual support = 160.3: * O T HA LYS+ 102 - HG3 LYS+ 102 3.16 +/- 0.68 99.511% * 97.9004% (1.00 10.00 5.05 160.26) = 99.999% kept T HA LYS+ 102 - HG3 LYS+ 106 9.34 +/- 0.39 0.273% * 0.1784% (0.18 10.00 0.02 0.02) = 0.001% T HA LYS+ 102 - HG3 LYS+ 33 15.46 +/- 0.68 0.013% * 0.4863% (0.50 10.00 0.02 0.02) = 0.000% HA CYS 21 - HG3 LYS+ 33 12.00 +/- 1.07 0.063% * 0.0406% (0.41 1.00 0.02 0.02) = 0.000% T HA LYS+ 102 - HG3 LYS+ 65 23.74 +/- 0.66 0.001% * 0.7967% (0.81 10.00 0.02 0.02) = 0.000% HA ALA 20 - HG3 LYS+ 65 12.90 +/- 0.66 0.035% * 0.0158% (0.16 1.00 0.02 0.02) = 0.000% HA CYS 21 - HG3 LYS+ 65 16.89 +/- 0.64 0.007% * 0.0665% (0.68 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HG3 LYS+ 106 12.54 +/- 0.24 0.042% * 0.0087% (0.09 1.00 0.02 0.02) = 0.000% HA ALA 20 - HG3 LYS+ 33 13.49 +/- 0.68 0.028% * 0.0096% (0.10 1.00 0.02 0.02) = 0.000% HA CYS 50 - HG3 LYS+ 65 17.07 +/- 1.01 0.007% * 0.0357% (0.36 1.00 0.02 0.02) = 0.000% HA CYS 21 - HG3 LYS+ 102 22.30 +/- 1.13 0.001% * 0.0818% (0.84 1.00 0.02 0.02) = 0.000% HA TRP 49 - HG3 LYS+ 65 21.27 +/- 0.96 0.002% * 0.0515% (0.53 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HG3 LYS+ 65 21.11 +/- 0.97 0.002% * 0.0388% (0.40 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HG3 LYS+ 102 23.74 +/- 0.95 0.001% * 0.0477% (0.49 1.00 0.02 0.02) = 0.000% HA CYS 21 - HG3 LYS+ 106 19.76 +/- 0.84 0.003% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HA CYS 50 - HG3 LYS+ 106 19.05 +/- 0.55 0.003% * 0.0080% (0.08 1.00 0.02 0.02) = 0.000% HA ALA 20 - HG3 LYS+ 102 22.46 +/- 1.00 0.001% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HA ALA 20 - HG3 LYS+ 106 18.25 +/- 0.92 0.004% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HA CYS 50 - HG3 LYS+ 102 28.71 +/- 0.86 0.000% * 0.0439% (0.45 1.00 0.02 0.02) = 0.000% HA TRP 49 - HG3 LYS+ 106 23.78 +/- 0.57 0.001% * 0.0115% (0.12 1.00 0.02 0.02) = 0.000% HA CYS 50 - HG3 LYS+ 33 26.62 +/- 0.44 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HG3 LYS+ 33 28.23 +/- 0.44 0.000% * 0.0237% (0.24 1.00 0.02 0.02) = 0.000% HA TRP 49 - HG3 LYS+ 102 33.24 +/- 0.88 0.000% * 0.0633% (0.65 1.00 0.02 0.02) = 0.000% HA TRP 49 - HG3 LYS+ 33 30.30 +/- 0.63 0.000% * 0.0315% (0.32 1.00 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.07 A, kept. Peak 1233 (1.81, 1.38, 25.01 ppm): 40 chemical-shift based assignments, quality = 0.956, support = 4.98, residual support = 160.6: * O T QB LYS+ 102 - HG3 LYS+ 102 2.35 +/- 0.18 45.490% * 78.7416% (1.00 10.00 4.75 160.26) = 78.497% kept O QB LYS+ 65 - HG3 LYS+ 65 2.28 +/- 0.14 53.707% * 18.2695% (0.80 1.00 5.82 161.77) = 21.503% kept HB2 LEU 71 - HG3 LYS+ 33 6.22 +/- 1.05 0.226% * 0.0377% (0.48 1.00 0.02 0.02) = 0.000% T HB VAL 41 - HG3 LYS+ 33 8.25 +/- 1.20 0.036% * 0.1904% (0.24 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 LYS+ 65 6.58 +/- 0.29 0.091% * 0.0440% (0.56 1.00 0.02 27.57) = 0.000% HB3 GLN 17 - HG3 LYS+ 65 6.94 +/- 0.90 0.099% * 0.0312% (0.40 1.00 0.02 0.02) = 0.000% T QB LYS+ 102 - HG3 LYS+ 106 8.89 +/- 0.50 0.016% * 0.1435% (0.18 10.00 0.02 0.02) = 0.000% T HB VAL 41 - HG3 LYS+ 102 11.36 +/- 1.50 0.006% * 0.3833% (0.49 10.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 LYS+ 102 7.57 +/- 0.70 0.051% * 0.0269% (0.34 1.00 0.02 22.61) = 0.000% HG12 ILE 103 - HG3 LYS+ 106 5.67 +/- 0.64 0.265% * 0.0049% (0.06 1.00 0.02 0.02) = 0.000% T QB LYS+ 102 - HG3 LYS+ 33 14.70 +/- 0.69 0.001% * 0.3911% (0.50 10.00 0.02 0.02) = 0.000% T HB VAL 41 - HG3 LYS+ 106 12.10 +/- 1.32 0.003% * 0.0698% (0.09 10.00 0.02 0.02) = 0.000% T HB VAL 41 - HG3 LYS+ 65 16.28 +/- 0.76 0.000% * 0.3119% (0.40 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 LYS+ 102 14.64 +/- 1.07 0.001% * 0.0760% (0.97 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 LYS+ 65 14.39 +/- 0.74 0.001% * 0.0618% (0.79 1.00 0.02 0.02) = 0.000% T QB LYS+ 102 - HG3 LYS+ 65 21.46 +/- 0.86 0.000% * 0.6408% (0.81 10.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG3 LYS+ 106 13.40 +/- 0.35 0.001% * 0.0132% (0.17 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 65 12.93 +/- 0.86 0.002% * 0.0099% (0.13 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG3 LYS+ 65 17.44 +/- 0.74 0.000% * 0.0592% (0.75 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 33 14.96 +/- 1.23 0.001% * 0.0190% (0.24 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HG3 LYS+ 33 17.62 +/- 0.87 0.000% * 0.0383% (0.49 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 LYS+ 102 18.90 +/- 0.87 0.000% * 0.0541% (0.69 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 LYS+ 33 17.15 +/- 1.18 0.000% * 0.0269% (0.34 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 LYS+ 106 15.59 +/- 0.79 0.001% * 0.0138% (0.18 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 LYS+ 106 14.77 +/- 0.69 0.001% * 0.0099% (0.13 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 LYS+ 33 15.56 +/- 0.57 0.001% * 0.0133% (0.17 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HG3 LYS+ 102 22.23 +/- 0.78 0.000% * 0.0772% (0.98 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HG3 LYS+ 106 17.52 +/- 0.45 0.000% * 0.0141% (0.18 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG3 LYS+ 102 24.26 +/- 0.85 0.000% * 0.0727% (0.92 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 LYS+ 65 20.78 +/- 0.93 0.000% * 0.0219% (0.28 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 65 19.99 +/- 1.13 0.000% * 0.0099% (0.13 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 102 25.46 +/- 0.92 0.000% * 0.0383% (0.49 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 102 21.50 +/- 1.15 0.000% * 0.0121% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 106 16.38 +/- 0.53 0.000% * 0.0022% (0.03 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG3 LYS+ 33 26.26 +/- 0.58 0.000% * 0.0361% (0.46 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 106 17.83 +/- 0.31 0.000% * 0.0022% (0.03 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 106 22.34 +/- 0.54 0.000% * 0.0070% (0.09 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 33 23.62 +/- 1.49 0.000% * 0.0060% (0.08 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 102 28.79 +/- 0.78 0.000% * 0.0121% (0.15 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 33 30.27 +/- 0.48 0.000% * 0.0060% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 2.54 A violated in 0 structures by 0.00 A, kept. Peak 1234 (1.45, 1.38, 25.01 ppm): 52 chemical-shift based assignments, quality = 1.0, support = 4.42, residual support = 160.3: * O T HG2 LYS+ 102 - HG3 LYS+ 102 1.75 +/- 0.00 95.648% * 96.9231% (1.00 10.00 4.42 160.26) = 99.998% kept QB ALA 61 - HG3 LYS+ 65 3.33 +/- 0.82 4.234% * 0.0415% (0.43 1.00 0.02 0.02) = 0.002% QG LYS+ 66 - HG3 LYS+ 65 6.20 +/- 1.03 0.075% * 0.0684% (0.71 1.00 0.02 27.57) = 0.000% HG LEU 73 - HG3 LYS+ 33 8.20 +/- 0.38 0.010% * 0.0472% (0.49 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 102 - HG3 LYS+ 106 11.37 +/- 1.46 0.002% * 0.1766% (0.18 10.00 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 65 9.36 +/- 1.39 0.008% * 0.0542% (0.56 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HG3 LYS+ 65 9.52 +/- 0.93 0.005% * 0.0542% (0.56 1.00 0.02 0.02) = 0.000% HG LEU 40 - HG3 LYS+ 102 11.40 +/- 0.92 0.001% * 0.0776% (0.80 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 102 - HG3 LYS+ 33 16.07 +/- 1.02 0.000% * 0.4815% (0.50 10.00 0.02 0.02) = 0.000% HG12 ILE 19 - HG3 LYS+ 33 9.67 +/- 0.92 0.004% * 0.0120% (0.12 1.00 0.02 0.02) = 0.000% HG LEU 40 - HG3 LYS+ 33 12.53 +/- 1.57 0.001% * 0.0386% (0.40 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 65 13.52 +/- 1.06 0.001% * 0.0632% (0.65 1.00 0.02 0.02) = 0.000% HG LEU 73 - HG3 LYS+ 65 14.03 +/- 0.83 0.000% * 0.0773% (0.80 1.00 0.02 0.02) = 0.000% HG LEU 40 - HG3 LYS+ 106 11.09 +/- 0.52 0.002% * 0.0141% (0.15 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HG3 LYS+ 65 12.24 +/- 0.96 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 40 - HG3 LYS+ 65 14.78 +/- 0.98 0.000% * 0.0632% (0.65 1.00 0.02 0.02) = 0.000% HG LEU 73 - HG3 LYS+ 102 16.09 +/- 1.07 0.000% * 0.0950% (0.98 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 106 11.74 +/- 0.83 0.001% * 0.0141% (0.15 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HG3 LYS+ 33 14.12 +/- 1.51 0.000% * 0.0331% (0.34 1.00 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 33 15.14 +/- 2.15 0.000% * 0.0331% (0.34 1.00 0.02 0.02) = 0.000% HG LEU 115 - HG3 LYS+ 65 13.73 +/- 1.52 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 65 13.41 +/- 0.61 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 102 - HG3 LYS+ 65 25.03 +/- 1.08 0.000% * 0.7888% (0.81 10.00 0.02 0.02) = 0.000% QB ALA 110 - HG3 LYS+ 65 14.75 +/- 0.96 0.000% * 0.0243% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HG3 LYS+ 102 17.73 +/- 1.66 0.000% * 0.0666% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 73 - HG3 LYS+ 106 14.55 +/- 1.04 0.000% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 102 18.46 +/- 1.78 0.000% * 0.0666% (0.69 1.00 0.02 0.02) = 0.000% QB ALA 110 - HG3 LYS+ 106 12.35 +/- 0.19 0.001% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% HG LEU 80 - HG3 LYS+ 33 15.41 +/- 1.21 0.000% * 0.0164% (0.17 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HG3 LYS+ 102 20.30 +/- 0.95 0.000% * 0.0841% (0.87 1.00 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 106 12.45 +/- 0.39 0.001% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% QB ALA 61 - HG3 LYS+ 33 16.91 +/- 0.58 0.000% * 0.0253% (0.26 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HG3 LYS+ 33 18.53 +/- 1.04 0.000% * 0.0418% (0.43 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HG3 LYS+ 106 15.70 +/- 0.81 0.000% * 0.0153% (0.16 1.00 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 106 15.94 +/- 1.83 0.000% * 0.0121% (0.13 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HG3 LYS+ 106 15.71 +/- 1.25 0.000% * 0.0121% (0.13 1.00 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 102 17.61 +/- 0.93 0.000% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 102 21.68 +/- 1.03 0.000% * 0.0776% (0.80 1.00 0.02 0.02) = 0.000% HG LEU 115 - HG3 LYS+ 106 13.55 +/- 0.48 0.000% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% QB ALA 61 - HG3 LYS+ 106 15.48 +/- 0.43 0.000% * 0.0093% (0.10 1.00 0.02 0.02) = 0.000% QB ALA 61 - HG3 LYS+ 102 21.26 +/- 0.62 0.000% * 0.0510% (0.53 1.00 0.02 0.02) = 0.000% HG LEU 80 - HG3 LYS+ 102 20.60 +/- 1.45 0.000% * 0.0331% (0.34 1.00 0.02 0.02) = 0.000% HG LEU 80 - HG3 LYS+ 65 21.25 +/- 1.24 0.000% * 0.0269% (0.28 1.00 0.02 0.02) = 0.000% QB ALA 110 - HG3 LYS+ 102 21.52 +/- 0.72 0.000% * 0.0299% (0.31 1.00 0.02 0.02) = 0.000% HG LEU 80 - HG3 LYS+ 106 17.28 +/- 1.15 0.000% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HG3 LYS+ 102 22.06 +/- 1.41 0.000% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 33 24.34 +/- 1.00 0.000% * 0.0386% (0.40 1.00 0.02 0.02) = 0.000% HG LEU 115 - HG3 LYS+ 102 23.22 +/- 1.19 0.000% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 33 21.65 +/- 1.07 0.000% * 0.0120% (0.12 1.00 0.02 0.02) = 0.000% QB ALA 110 - HG3 LYS+ 33 23.35 +/- 0.35 0.000% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HG3 LYS+ 106 20.50 +/- 1.06 0.000% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% HG LEU 115 - HG3 LYS+ 33 25.91 +/- 1.29 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 = 0.777, support = 4.12, residual support = 160.6: * O T QD LYS+ 102 - HG3 LYS+ 102 2.47 +/- 0.10 24.492% * 65.1393% (1.00 10.00 4.00 160.26) = 59.531% kept O T QD LYS+ 65 - HG3 LYS+ 65 2.33 +/- 0.16 35.221% * 30.0118% (0.46 10.00 4.29 161.77) = 39.442% kept O QD LYS+ 106 - HG3 LYS+ 106 2.28 +/- 0.14 40.203% * 0.6849% (0.05 1.00 4.63 135.58) = 1.027% kept T QD LYS+ 102 - HG3 LYS+ 106 9.87 +/- 1.34 0.012% * 0.1187% (0.18 10.00 0.02 0.02) = 0.000% QD LYS+ 38 - HG3 LYS+ 102 9.12 +/- 1.31 0.013% * 0.0522% (0.80 1.00 0.02 0.02) = 0.000% T HB2 LEU 73 - HG3 LYS+ 33 10.30 +/- 0.60 0.005% * 0.1330% (0.20 10.00 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 LYS+ 102 8.06 +/- 0.87 0.025% * 0.0145% (0.22 1.00 0.02 1.34) = 0.000% T HB2 LEU 73 - HG3 LYS+ 65 14.30 +/- 0.69 0.001% * 0.2179% (0.33 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 LYS+ 33 15.45 +/- 0.94 0.000% * 0.3236% (0.50 10.00 0.02 0.02) = 0.000% QD LYS+ 38 - HG3 LYS+ 33 10.69 +/- 0.99 0.004% * 0.0259% (0.40 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HG3 LYS+ 102 10.72 +/- 1.07 0.004% * 0.0162% (0.25 1.00 0.02 0.02) = 0.000% T HB2 LEU 73 - HG3 LYS+ 102 17.00 +/- 1.15 0.000% * 0.2678% (0.41 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 106 14.28 +/- 0.61 0.001% * 0.0815% (0.13 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 106 9.84 +/- 0.34 0.006% * 0.0062% (0.10 1.00 0.02 0.02) = 0.000% T HB2 LEU 73 - HG3 LYS+ 106 14.07 +/- 0.84 0.001% * 0.0488% (0.07 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 33 17.57 +/- 1.17 0.000% * 0.1832% (0.28 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 65 14.51 +/- 1.18 0.001% * 0.0489% (0.75 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 65 21.78 +/- 1.25 0.000% * 0.3641% (0.56 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 LYS+ 65 23.26 +/- 0.85 0.000% * 0.5301% (0.81 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 102 15.92 +/- 1.05 0.000% * 0.0343% (0.53 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 LYS+ 106 10.37 +/- 0.34 0.004% * 0.0026% (0.04 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 102 23.78 +/- 0.81 0.000% * 0.3688% (0.57 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 65 17.11 +/- 0.75 0.000% * 0.0501% (0.77 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 102 25.27 +/- 1.32 0.000% * 0.4474% (0.69 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 65 16.11 +/- 0.52 0.000% * 0.0279% (0.43 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 106 19.37 +/- 0.55 0.000% * 0.0672% (0.10 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 102 18.83 +/- 1.80 0.000% * 0.0421% (0.65 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 33 16.34 +/- 1.03 0.000% * 0.0209% (0.32 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 106 13.62 +/- 1.00 0.001% * 0.0067% (0.10 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 LYS+ 33 13.86 +/- 1.11 0.001% * 0.0072% (0.11 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 106 14.84 +/- 0.37 0.001% * 0.0112% (0.17 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 102 20.58 +/- 1.14 0.000% * 0.0601% (0.92 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 106 14.94 +/- 1.10 0.001% * 0.0077% (0.12 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 106 16.15 +/- 0.57 0.000% * 0.0110% (0.17 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 LYS+ 65 16.99 +/- 1.04 0.000% * 0.0118% (0.18 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HG3 LYS+ 106 17.12 +/- 0.74 0.000% * 0.0095% (0.15 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 65 20.74 +/- 0.76 0.000% * 0.0300% (0.46 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 65 21.71 +/- 0.80 0.000% * 0.0343% (0.53 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HG3 LYS+ 65 22.50 +/- 0.90 0.000% * 0.0424% (0.65 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HG3 LYS+ 65 19.13 +/- 0.81 0.000% * 0.0132% (0.20 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 33 31.39 +/- 0.74 0.000% * 0.2223% (0.34 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 102 25.49 +/- 0.82 0.000% * 0.0616% (0.95 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HG3 LYS+ 33 18.54 +/- 1.32 0.000% * 0.0081% (0.12 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 102 24.26 +/- 1.17 0.000% * 0.0369% (0.57 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 33 23.74 +/- 1.74 0.000% * 0.0299% (0.46 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 33 22.03 +/- 1.19 0.000% * 0.0170% (0.26 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 33 26.52 +/- 0.58 0.000% * 0.0306% (0.47 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 33 27.02 +/- 0.61 0.000% * 0.0183% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1237 (3.02, 1.38, 25.01 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 160.3: * O T QE LYS+ 102 - HG3 LYS+ 102 2.26 +/- 0.22 99.916% * 94.7812% (1.00 10.00 4.00 160.26) = 100.000% kept T QE LYS+ 38 - HG3 LYS+ 102 10.42 +/- 1.39 0.017% * 0.8749% (0.92 10.00 0.02 0.02) = 0.000% T QE LYS+ 99 - HG3 LYS+ 102 9.56 +/- 0.89 0.021% * 0.6511% (0.69 10.00 0.02 1.34) = 0.000% T QE LYS+ 38 - HG3 LYS+ 33 10.65 +/- 1.22 0.013% * 0.4346% (0.46 10.00 0.02 0.02) = 0.000% T QE LYS+ 102 - HG3 LYS+ 106 9.87 +/- 0.81 0.017% * 0.1727% (0.18 10.00 0.02 0.02) = 0.000% T QE LYS+ 99 - HG3 LYS+ 33 12.69 +/- 1.25 0.005% * 0.3234% (0.34 10.00 0.02 0.02) = 0.000% T QE LYS+ 102 - HG3 LYS+ 33 15.77 +/- 1.39 0.002% * 0.4708% (0.50 10.00 0.02 0.02) = 0.000% T QE LYS+ 99 - HG3 LYS+ 106 11.57 +/- 0.60 0.007% * 0.1186% (0.13 10.00 0.02 0.02) = 0.000% T QE LYS+ 99 - HG3 LYS+ 65 15.62 +/- 0.93 0.001% * 0.5298% (0.56 10.00 0.02 0.02) = 0.000% T QE LYS+ 102 - HG3 LYS+ 65 23.57 +/- 0.84 0.000% * 0.7713% (0.81 10.00 0.02 0.02) = 0.000% T QE LYS+ 38 - HG3 LYS+ 106 18.52 +/- 0.86 0.000% * 0.1594% (0.17 10.00 0.02 0.02) = 0.000% T QE LYS+ 38 - HG3 LYS+ 65 23.35 +/- 0.79 0.000% * 0.7120% (0.75 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 = 160.3: * T HA LYS+ 102 - QD LYS+ 102 2.75 +/- 0.68 99.224% * 99.0980% (1.00 10.00 5.05 160.26) = 100.000% kept HA1 GLY 109 - HD2 LYS+ 111 7.15 +/- 0.67 0.721% * 0.0126% (0.13 1.00 0.02 0.02) = 0.000% T HA LYS+ 102 - QD LYS+ 65 22.27 +/- 0.51 0.001% * 0.2505% (0.25 10.00 0.02 0.02) = 0.000% HA ALA 20 - QD LYS+ 65 12.25 +/- 0.79 0.029% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% HA CYS 21 - QD LYS+ 65 15.71 +/- 0.77 0.006% * 0.0209% (0.21 1.00 0.02 0.02) = 0.000% T HA LYS+ 102 - HD2 LYS+ 111 23.46 +/- 0.63 0.000% * 0.2591% (0.26 10.00 0.02 0.02) = 0.000% HA CYS 21 - QD LYS+ 102 20.05 +/- 1.19 0.001% * 0.0828% (0.84 1.00 0.02 0.02) = 0.000% HA CYS 50 - HD2 LYS+ 111 15.79 +/- 0.69 0.006% * 0.0116% (0.12 1.00 0.02 0.02) = 0.000% HA CYS 50 - QD LYS+ 65 16.45 +/- 0.73 0.005% * 0.0112% (0.11 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - QD LYS+ 102 20.81 +/- 1.36 0.001% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HA TRP 49 - HD2 LYS+ 111 19.82 +/- 0.82 0.001% * 0.0168% (0.17 1.00 0.02 0.02) = 0.000% HA TRP 49 - QD LYS+ 65 20.02 +/- 0.75 0.001% * 0.0162% (0.16 1.00 0.02 0.02) = 0.000% HA ALA 20 - QD LYS+ 102 20.24 +/- 1.03 0.001% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - QD LYS+ 65 20.35 +/- 0.71 0.001% * 0.0122% (0.12 1.00 0.02 0.02) = 0.000% HA CYS 50 - QD LYS+ 102 25.47 +/- 1.31 0.000% * 0.0444% (0.45 1.00 0.02 0.02) = 0.000% HA TRP 49 - QD LYS+ 102 29.46 +/- 1.32 0.000% * 0.0641% (0.65 1.00 0.02 0.02) = 0.000% HA CYS 21 - HD2 LYS+ 111 27.43 +/- 0.50 0.000% * 0.0216% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 20 - HD2 LYS+ 111 24.30 +/- 0.57 0.000% * 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 = 0.805, support = 4.89, residual support = 160.6: * O T QB LYS+ 102 - QD LYS+ 102 2.34 +/- 0.35 41.031% * 77.3438% (1.00 10.00 4.75 160.26) = 74.040% kept O T QB LYS+ 65 - QD LYS+ 65 2.17 +/- 0.18 58.067% * 19.1619% (0.25 10.00 5.30 161.77) = 25.960% kept HG12 ILE 103 - QD LYS+ 102 6.46 +/- 1.02 0.301% * 0.0264% (0.34 1.00 0.02 22.61) = 0.000% HB3 GLN 17 - QD LYS+ 65 5.71 +/- 1.40 0.478% * 0.0095% (0.12 1.00 0.02 0.02) = 0.000% T HB VAL 41 - QD LYS+ 102 10.66 +/- 1.22 0.008% * 0.3765% (0.49 10.00 0.02 0.02) = 0.000% T HG2 PRO 93 - HD2 LYS+ 111 8.94 +/- 0.60 0.015% * 0.1867% (0.24 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - QD LYS+ 65 6.58 +/- 0.23 0.084% * 0.0134% (0.17 1.00 0.02 27.57) = 0.000% HB2 LEU 71 - QD LYS+ 102 13.72 +/- 0.80 0.001% * 0.0746% (0.97 1.00 0.02 0.02) = 0.000% T QB LYS+ 65 - QD LYS+ 102 20.31 +/- 0.82 0.000% * 0.7581% (0.98 10.00 0.02 0.02) = 0.000% T HG LEU 123 - QD LYS+ 65 12.19 +/- 0.84 0.002% * 0.0302% (0.04 10.00 0.02 0.02) = 0.000% T HG2 PRO 93 - QD LYS+ 102 21.42 +/- 1.35 0.000% * 0.7140% (0.92 10.00 0.02 0.02) = 0.000% T HG2 PRO 93 - QD LYS+ 65 17.04 +/- 0.99 0.000% * 0.1805% (0.23 10.00 0.02 0.02) = 0.000% T HB VAL 41 - QD LYS+ 65 15.37 +/- 1.01 0.001% * 0.0952% (0.12 10.00 0.02 0.02) = 0.000% T QB LYS+ 65 - HD2 LYS+ 111 18.94 +/- 0.74 0.000% * 0.1982% (0.26 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 65 13.40 +/- 0.81 0.001% * 0.0189% (0.24 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HD2 LYS+ 111 10.17 +/- 0.92 0.008% * 0.0031% (0.04 1.00 0.02 0.02) = 0.000% T QB LYS+ 102 - QD LYS+ 65 20.08 +/- 0.78 0.000% * 0.1955% (0.25 10.00 0.02 0.02) = 0.000% T QB LYS+ 102 - HD2 LYS+ 111 21.12 +/- 0.68 0.000% * 0.2022% (0.26 10.00 0.02 0.02) = 0.000% T HG LEU 123 - QD LYS+ 102 19.70 +/- 1.06 0.000% * 0.1193% (0.15 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - QD LYS+ 102 17.39 +/- 0.85 0.000% * 0.0531% (0.69 1.00 0.02 0.02) = 0.000% T HG LEU 123 - HD2 LYS+ 111 17.48 +/- 1.19 0.000% * 0.0312% (0.04 10.00 0.02 0.02) = 0.000% T HB VAL 41 - HD2 LYS+ 111 23.81 +/- 1.13 0.000% * 0.0984% (0.13 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - HD2 LYS+ 111 17.40 +/- 0.78 0.000% * 0.0139% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QD LYS+ 102 23.25 +/- 0.83 0.000% * 0.0376% (0.49 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 LYS+ 111 19.64 +/- 0.73 0.000% * 0.0069% (0.09 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD LYS+ 65 19.79 +/- 0.89 0.000% * 0.0067% (0.09 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HD2 LYS+ 111 26.01 +/- 0.66 0.000% * 0.0195% (0.25 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QD LYS+ 65 19.19 +/- 0.86 0.000% * 0.0030% (0.04 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QD LYS+ 102 25.43 +/- 1.29 0.000% * 0.0119% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HD2 LYS+ 111 26.96 +/- 0.75 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 = 160.3: * O T HG2 LYS+ 102 - QD LYS+ 102 2.21 +/- 0.08 93.232% * 98.4875% (1.00 10.00 4.42 160.26) = 99.999% kept QB ALA 61 - QD LYS+ 65 4.07 +/- 0.69 6.116% * 0.0131% (0.13 1.00 0.02 0.02) = 0.001% QG LYS+ 66 - QD LYS+ 65 6.06 +/- 0.88 0.278% * 0.0216% (0.22 1.00 0.02 27.57) = 0.000% QB ALA 110 - HD2 LYS+ 111 6.34 +/- 0.44 0.205% * 0.0079% (0.08 1.00 0.02 9.12) = 0.000% HG LEU 40 - QD LYS+ 102 10.89 +/- 0.97 0.008% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% HG LEU 67 - QD LYS+ 65 8.92 +/- 1.20 0.037% * 0.0171% (0.17 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HD2 LYS+ 111 8.65 +/- 0.39 0.028% * 0.0206% (0.21 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QD LYS+ 65 9.07 +/- 0.88 0.025% * 0.0171% (0.17 1.00 0.02 0.02) = 0.000% HG LEU 115 - HD2 LYS+ 111 8.65 +/- 1.32 0.041% * 0.0064% (0.07 1.00 0.02 0.02) = 0.000% HG LEU 73 - QD LYS+ 102 14.74 +/- 1.00 0.001% * 0.0965% (0.98 1.00 0.02 0.02) = 0.000% HG LEU 73 - QD LYS+ 65 13.32 +/- 0.91 0.002% * 0.0244% (0.25 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD LYS+ 65 11.12 +/- 1.23 0.008% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QD LYS+ 102 16.50 +/- 1.12 0.001% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QD LYS+ 65 13.49 +/- 0.76 0.002% * 0.0199% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 67 - QD LYS+ 102 17.15 +/- 1.42 0.000% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 40 - QD LYS+ 65 14.09 +/- 0.79 0.001% * 0.0199% (0.20 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - QD LYS+ 102 18.60 +/- 1.02 0.000% * 0.0854% (0.87 1.00 0.02 0.02) = 0.000% QB ALA 120 - HD2 LYS+ 111 12.13 +/- 0.80 0.004% * 0.0064% (0.07 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QD LYS+ 102 19.40 +/- 1.32 0.000% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 120 - QD LYS+ 102 16.02 +/- 1.01 0.001% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 102 - QD LYS+ 65 23.33 +/- 1.00 0.000% * 0.2489% (0.25 10.00 0.02 0.02) = 0.000% QB ALA 120 - QD LYS+ 65 12.70 +/- 0.75 0.003% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HG LEU 115 - QD LYS+ 65 13.58 +/- 1.36 0.002% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 102 - HD2 LYS+ 111 25.23 +/- 1.75 0.000% * 0.2575% (0.26 10.00 0.02 0.02) = 0.000% HG LEU 80 - QD LYS+ 102 18.19 +/- 1.64 0.000% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 61 - QD LYS+ 102 19.24 +/- 0.79 0.000% * 0.0518% (0.53 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HD2 LYS+ 111 17.14 +/- 1.00 0.000% * 0.0223% (0.23 1.00 0.02 0.02) = 0.000% QB ALA 61 - HD2 LYS+ 111 15.78 +/- 0.53 0.001% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% QB ALA 110 - QD LYS+ 65 14.36 +/- 0.61 0.001% * 0.0077% (0.08 1.00 0.02 0.02) = 0.000% QB ALA 110 - QD LYS+ 102 19.03 +/- 1.09 0.000% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD LYS+ 102 20.15 +/- 0.85 0.000% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 115 - QD LYS+ 102 20.80 +/- 1.42 0.000% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 40 - HD2 LYS+ 111 21.46 +/- 0.66 0.000% * 0.0206% (0.21 1.00 0.02 0.02) = 0.000% HG LEU 67 - HD2 LYS+ 111 22.08 +/- 1.77 0.000% * 0.0177% (0.18 1.00 0.02 0.02) = 0.000% HG LEU 80 - QD LYS+ 65 19.96 +/- 0.94 0.000% * 0.0085% (0.09 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HD2 LYS+ 111 22.49 +/- 0.95 0.000% * 0.0177% (0.18 1.00 0.02 0.02) = 0.000% HG LEU 73 - HD2 LYS+ 111 24.17 +/- 0.68 0.000% * 0.0252% (0.26 1.00 0.02 0.02) = 0.000% HG LEU 80 - HD2 LYS+ 111 25.54 +/- 1.05 0.000% * 0.0088% (0.09 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HD2 LYS+ 111 28.01 +/- 0.84 0.000% * 0.0064% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.01 A, kept. Peak 1241 (1.38, 1.68, 29.29 ppm): 42 chemical-shift based assignments, quality = 0.805, support = 4.07, residual support = 160.6: * O T HG3 LYS+ 102 - QD LYS+ 102 2.47 +/- 0.10 41.164% * 76.0877% (1.00 10.00 4.00 160.26) = 74.037% kept O T HG3 LYS+ 65 - QD LYS+ 65 2.33 +/- 0.16 58.263% * 18.8507% (0.25 10.00 4.29 161.77) = 25.962% kept T HG3 LYS+ 106 - QD LYS+ 102 9.87 +/- 1.34 0.018% * 0.7198% (0.95 10.00 0.02 0.02) = 0.000% QB LEU 98 - QD LYS+ 102 6.07 +/- 0.79 0.243% * 0.0260% (0.34 1.00 0.02 1.63) = 0.000% HB2 LYS+ 112 - HD2 LYS+ 111 6.12 +/- 0.67 0.223% * 0.0197% (0.26 1.00 0.02 26.66) = 0.000% HG LEU 98 - QD LYS+ 102 8.08 +/- 1.23 0.055% * 0.0212% (0.28 1.00 0.02 1.63) = 0.000% T HB3 PRO 93 - HD2 LYS+ 111 10.33 +/- 0.65 0.009% * 0.0818% (0.11 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QD LYS+ 102 15.45 +/- 0.94 0.001% * 0.7198% (0.95 10.00 0.02 0.02) = 0.000% T HB3 LEU 73 - QD LYS+ 102 16.41 +/- 0.91 0.000% * 0.7592% (1.00 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HD2 LYS+ 111 14.28 +/- 0.61 0.001% * 0.1882% (0.25 10.00 0.02 0.02) = 0.000% HB VAL 42 - QD LYS+ 102 13.52 +/- 0.90 0.002% * 0.0746% (0.98 1.00 0.02 0.02) = 0.000% HB VAL 42 - QD LYS+ 65 11.16 +/- 0.66 0.005% * 0.0189% (0.25 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QD LYS+ 65 17.57 +/- 1.17 0.000% * 0.1819% (0.24 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QD LYS+ 102 23.26 +/- 0.85 0.000% * 0.7458% (0.98 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QD LYS+ 65 19.37 +/- 0.55 0.000% * 0.1819% (0.24 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - QD LYS+ 65 13.50 +/- 0.87 0.002% * 0.0192% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 102 15.65 +/- 1.21 0.001% * 0.0286% (0.38 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HD2 LYS+ 111 21.78 +/- 1.25 0.000% * 0.1950% (0.26 10.00 0.02 0.02) = 0.000% QB ALA 12 - QD LYS+ 65 13.97 +/- 1.01 0.001% * 0.0117% (0.15 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD LYS+ 65 11.47 +/- 0.79 0.005% * 0.0030% (0.04 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QD LYS+ 65 23.78 +/- 0.81 0.000% * 0.1923% (0.25 10.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 65 12.91 +/- 1.10 0.002% * 0.0038% (0.05 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 102 16.19 +/- 1.24 0.001% * 0.0151% (0.20 1.00 0.02 0.02) = 0.000% T HB3 LEU 73 - HD2 LYS+ 111 24.37 +/- 0.59 0.000% * 0.1985% (0.26 10.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD LYS+ 65 17.12 +/- 1.18 0.000% * 0.0191% (0.25 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HD2 LYS+ 111 25.27 +/- 1.32 0.000% * 0.1989% (0.26 10.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 65 15.52 +/- 0.87 0.001% * 0.0079% (0.10 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 102 20.18 +/- 1.30 0.000% * 0.0313% (0.41 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD LYS+ 102 22.60 +/- 2.39 0.000% * 0.0461% (0.61 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD LYS+ 102 24.42 +/- 1.32 0.000% * 0.0754% (0.99 1.00 0.02 0.02) = 0.000% HB VAL 42 - HD2 LYS+ 111 19.30 +/- 0.57 0.000% * 0.0195% (0.26 1.00 0.02 0.02) = 0.000% QB LEU 98 - QD LYS+ 65 16.17 +/- 0.46 0.001% * 0.0066% (0.09 1.00 0.02 0.02) = 0.000% QB ALA 84 - HD2 LYS+ 111 17.28 +/- 0.52 0.000% * 0.0075% (0.10 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 65 17.32 +/- 0.97 0.000% * 0.0053% (0.07 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 65 18.17 +/- 0.72 0.000% * 0.0072% (0.09 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HD2 LYS+ 111 31.39 +/- 0.74 0.000% * 0.1882% (0.25 10.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD LYS+ 102 20.00 +/- 0.91 0.000% * 0.0117% (0.15 1.00 0.02 0.02) = 0.000% QB LEU 98 - HD2 LYS+ 111 19.48 +/- 0.61 0.000% * 0.0068% (0.09 1.00 0.02 0.02) = 0.000% HG LEU 98 - HD2 LYS+ 111 20.39 +/- 1.18 0.000% * 0.0055% (0.07 1.00 0.02 0.02) = 0.000% QB ALA 124 - HD2 LYS+ 111 19.71 +/- 1.05 0.000% * 0.0039% (0.05 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HD2 LYS+ 111 22.62 +/- 0.50 0.000% * 0.0031% (0.04 1.00 0.02 0.02) = 0.000% QB ALA 12 - HD2 LYS+ 111 32.49 +/- 1.10 0.000% * 0.0121% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1242 (1.68, 1.68, 29.29 ppm): 3 diagonal assignments: * QD LYS+ 102 - QD LYS+ 102 (1.00) kept HD2 LYS+ 111 - HD2 LYS+ 111 (0.18) kept QD LYS+ 65 - QD LYS+ 65 (0.14) kept Peak 1243 (3.02, 1.68, 29.29 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 160.3: * O T QE LYS+ 102 - QD LYS+ 102 2.12 +/- 0.02 99.964% * 97.1326% (1.00 10.00 4.00 160.26) = 100.000% kept T QE LYS+ 38 - QD LYS+ 102 9.98 +/- 1.52 0.020% * 0.8966% (0.92 10.00 0.02 0.02) = 0.000% T QE LYS+ 99 - QD LYS+ 102 9.34 +/- 0.76 0.015% * 0.6672% (0.69 10.00 0.02 1.34) = 0.000% T QE LYS+ 99 - QD LYS+ 65 14.60 +/- 0.85 0.001% * 0.1686% (0.17 10.00 0.02 0.02) = 0.000% T QE LYS+ 38 - QD LYS+ 65 21.22 +/- 0.78 0.000% * 0.2266% (0.23 10.00 0.02 0.02) = 0.000% T QE LYS+ 102 - QD LYS+ 65 21.97 +/- 0.72 0.000% * 0.2455% (0.25 10.00 0.02 0.02) = 0.000% T QE LYS+ 102 - HD2 LYS+ 111 22.25 +/- 1.08 0.000% * 0.2539% (0.26 10.00 0.02 0.02) = 0.000% T QE LYS+ 99 - HD2 LYS+ 111 20.97 +/- 0.93 0.000% * 0.1744% (0.18 10.00 0.02 0.02) = 0.000% T QE LYS+ 38 - HD2 LYS+ 111 30.22 +/- 0.83 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 = 160.3: * T HA LYS+ 102 - QE LYS+ 102 3.09 +/- 0.31 99.761% * 98.6090% (1.00 10.00 5.05 160.26) = 99.999% kept T HA LYS+ 102 - QE LYS+ 99 9.31 +/- 0.43 0.162% * 0.6725% (0.68 10.00 0.02 1.34) = 0.001% T HA LYS+ 102 - QE LYS+ 38 11.31 +/- 0.70 0.060% * 0.2257% (0.23 10.00 0.02 0.02) = 0.000% HA CYS 21 - QE LYS+ 99 18.46 +/- 0.54 0.003% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HA CYS 21 - QE LYS+ 102 20.22 +/- 1.34 0.001% * 0.0824% (0.84 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - QE LYS+ 102 20.72 +/- 0.84 0.001% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% HA ALA 20 - QE LYS+ 99 17.25 +/- 0.60 0.004% * 0.0133% (0.13 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - QE LYS+ 99 20.93 +/- 0.53 0.001% * 0.0327% (0.33 1.00 0.02 0.02) = 0.000% HA CYS 21 - QE LYS+ 38 20.28 +/- 0.54 0.001% * 0.0189% (0.19 1.00 0.02 0.02) = 0.000% HA ALA 20 - QE LYS+ 102 20.44 +/- 1.08 0.001% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HA CYS 50 - QE LYS+ 99 23.54 +/- 0.51 0.001% * 0.0301% (0.31 1.00 0.02 0.02) = 0.000% HA CYS 50 - QE LYS+ 102 25.50 +/- 0.81 0.000% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HA TRP 49 - QE LYS+ 102 29.44 +/- 0.88 0.000% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HA TRP 49 - QE LYS+ 99 28.03 +/- 0.47 0.000% * 0.0435% (0.44 1.00 0.02 0.02) = 0.000% HA ALA 20 - QE LYS+ 38 21.07 +/- 0.50 0.001% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - QE LYS+ 38 28.82 +/- 0.60 0.000% * 0.0110% (0.11 1.00 0.02 0.02) = 0.000% HA CYS 50 - QE LYS+ 38 30.60 +/- 0.45 0.000% * 0.0101% (0.10 1.00 0.02 0.02) = 0.000% HA TRP 49 - QE LYS+ 38 34.53 +/- 0.41 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 = 160.3: * T QB LYS+ 102 - QE LYS+ 102 2.57 +/- 0.47 98.448% * 97.3354% (1.00 10.00 4.75 160.26) = 99.996% kept T QB LYS+ 102 - QE LYS+ 99 7.34 +/- 0.82 0.339% * 0.6638% (0.68 10.00 0.02 1.34) = 0.002% T HB VAL 41 - QE LYS+ 99 8.02 +/- 0.44 0.174% * 0.3231% (0.33 10.00 0.02 0.02) = 0.001% HG12 ILE 103 - QE LYS+ 102 6.59 +/- 0.54 0.627% * 0.0332% (0.34 1.00 0.02 22.61) = 0.000% T HB VAL 41 - QE LYS+ 102 11.01 +/- 1.44 0.039% * 0.4738% (0.49 10.00 0.02 0.02) = 0.000% T QB LYS+ 102 - QE LYS+ 38 9.65 +/- 0.93 0.062% * 0.2228% (0.23 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - QE LYS+ 99 8.72 +/- 0.78 0.113% * 0.0641% (0.66 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QE LYS+ 99 9.63 +/- 0.64 0.056% * 0.0456% (0.47 1.00 0.02 0.02) = 0.000% T HB VAL 41 - QE LYS+ 38 11.40 +/- 0.43 0.021% * 0.1085% (0.11 10.00 0.02 0.02) = 0.000% HG12 ILE 103 - QE LYS+ 99 9.93 +/- 0.65 0.051% * 0.0226% (0.23 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - QE LYS+ 102 14.10 +/- 1.14 0.008% * 0.0939% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - QE LYS+ 99 13.06 +/- 0.65 0.009% * 0.0651% (0.67 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - QE LYS+ 38 11.61 +/- 0.44 0.018% * 0.0215% (0.22 1.00 0.02 0.02) = 0.000% HG LEU 123 - QE LYS+ 99 11.53 +/- 0.99 0.021% * 0.0102% (0.11 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QE LYS+ 102 17.68 +/- 0.80 0.001% * 0.0669% (0.69 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QE LYS+ 99 16.24 +/- 0.98 0.002% * 0.0323% (0.33 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - QE LYS+ 102 20.59 +/- 0.56 0.001% * 0.0954% (0.98 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 99 20.07 +/- 0.47 0.001% * 0.0613% (0.63 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QE LYS+ 38 14.34 +/- 0.65 0.005% * 0.0076% (0.08 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 102 21.42 +/- 0.69 0.000% * 0.0899% (0.92 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QE LYS+ 38 18.03 +/- 0.74 0.001% * 0.0153% (0.16 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - QE LYS+ 38 20.43 +/- 0.50 0.001% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QE LYS+ 102 23.62 +/- 0.91 0.000% * 0.0474% (0.49 1.00 0.02 0.02) = 0.000% HG LEU 123 - QE LYS+ 102 20.00 +/- 1.06 0.001% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QE LYS+ 38 21.27 +/- 0.84 0.000% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 99 24.05 +/- 0.69 0.000% * 0.0102% (0.11 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 102 25.40 +/- 0.72 0.000% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 38 28.14 +/- 0.54 0.000% * 0.0206% (0.21 1.00 0.02 0.02) = 0.000% HG LEU 123 - QE LYS+ 38 21.98 +/- 1.10 0.000% * 0.0034% (0.04 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 38 32.18 +/- 0.60 0.000% * 0.0034% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.03 A, kept. Peak 1246 (1.45, 3.02, 42.50 ppm): 39 chemical-shift based assignments, quality = 0.986, support = 4.34, residual support = 155.7: * O T HG2 LYS+ 102 - QE LYS+ 102 3.19 +/- 0.27 62.349% * 92.8315% (1.00 10.00 4.42 160.26) = 96.869% kept HG LEU 40 - QE LYS+ 99 3.68 +/- 0.88 36.104% * 5.1768% (0.55 1.00 2.04 15.40) = 3.128% kept T HG2 LYS+ 102 - QE LYS+ 99 9.15 +/- 1.04 0.165% * 0.6331% (0.68 10.00 0.02 1.34) = 0.002% HB3 LEU 67 - QE LYS+ 99 7.60 +/- 1.64 0.612% * 0.0435% (0.47 1.00 0.02 0.02) = 0.000% HG LEU 67 - QE LYS+ 99 8.23 +/- 2.06 0.430% * 0.0435% (0.47 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 102 - QE LYS+ 38 10.03 +/- 1.48 0.083% * 0.2125% (0.23 10.00 0.02 0.02) = 0.000% QG LYS+ 66 - QE LYS+ 99 10.97 +/- 0.96 0.048% * 0.0549% (0.59 1.00 0.02 0.02) = 0.000% HG LEU 40 - QE LYS+ 102 11.29 +/- 0.85 0.033% * 0.0743% (0.80 1.00 0.02 0.02) = 0.000% HG LEU 73 - QE LYS+ 99 11.78 +/- 0.82 0.027% * 0.0621% (0.67 1.00 0.02 0.02) = 0.000% QB ALA 120 - QE LYS+ 99 10.57 +/- 0.67 0.055% * 0.0158% (0.17 1.00 0.02 0.02) = 0.000% HG LEU 73 - QE LYS+ 102 14.99 +/- 1.12 0.006% * 0.0910% (0.98 1.00 0.02 0.02) = 0.000% HG LEU 40 - QE LYS+ 38 12.19 +/- 0.49 0.020% * 0.0170% (0.18 1.00 0.02 0.02) = 0.000% QB ALA 61 - QE LYS+ 99 14.00 +/- 0.62 0.010% * 0.0333% (0.36 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QE LYS+ 99 15.43 +/- 0.77 0.005% * 0.0507% (0.55 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QE LYS+ 102 16.93 +/- 1.34 0.003% * 0.0638% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 67 - QE LYS+ 102 17.51 +/- 1.61 0.002% * 0.0638% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 73 - QE LYS+ 38 15.00 +/- 0.63 0.006% * 0.0208% (0.22 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - QE LYS+ 102 18.90 +/- 0.87 0.002% * 0.0805% (0.87 1.00 0.02 0.02) = 0.000% QB ALA 120 - QE LYS+ 102 16.20 +/- 0.80 0.004% * 0.0231% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QE LYS+ 102 19.53 +/- 0.70 0.001% * 0.0743% (0.80 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QE LYS+ 99 15.37 +/- 1.08 0.006% * 0.0158% (0.17 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QE LYS+ 38 15.74 +/- 0.93 0.005% * 0.0146% (0.16 1.00 0.02 0.02) = 0.000% HG LEU 80 - QE LYS+ 102 18.21 +/- 1.46 0.002% * 0.0317% (0.34 1.00 0.02 0.02) = 0.000% HG LEU 115 - QE LYS+ 99 16.28 +/- 0.88 0.004% * 0.0158% (0.17 1.00 0.02 0.02) = 0.000% QB ALA 61 - QE LYS+ 102 19.45 +/- 0.47 0.001% * 0.0488% (0.53 1.00 0.02 0.02) = 0.000% HG LEU 67 - QE LYS+ 38 16.56 +/- 1.21 0.004% * 0.0146% (0.16 1.00 0.02 0.02) = 0.000% QB ALA 110 - QE LYS+ 99 17.52 +/- 0.48 0.002% * 0.0195% (0.21 1.00 0.02 0.02) = 0.000% QB ALA 110 - QE LYS+ 102 19.04 +/- 0.59 0.001% * 0.0287% (0.31 1.00 0.02 0.02) = 0.000% HG LEU 80 - QE LYS+ 99 19.65 +/- 0.81 0.001% * 0.0216% (0.23 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - QE LYS+ 38 19.43 +/- 0.69 0.001% * 0.0184% (0.20 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QE LYS+ 102 20.48 +/- 1.25 0.001% * 0.0231% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 115 - QE LYS+ 102 20.95 +/- 0.94 0.001% * 0.0231% (0.25 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QE LYS+ 38 18.04 +/- 0.92 0.002% * 0.0053% (0.06 1.00 0.02 0.02) = 0.000% QB ALA 61 - QE LYS+ 38 20.57 +/- 0.47 0.001% * 0.0112% (0.12 1.00 0.02 0.02) = 0.000% QB ALA 120 - QE LYS+ 38 19.41 +/- 0.71 0.001% * 0.0053% (0.06 1.00 0.02 0.02) = 0.000% HG LEU 80 - QE LYS+ 38 21.30 +/- 0.67 0.001% * 0.0072% (0.08 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QE LYS+ 38 25.02 +/- 0.87 0.000% * 0.0170% (0.18 1.00 0.02 0.02) = 0.000% QB ALA 110 - QE LYS+ 38 24.62 +/- 0.47 0.000% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% HG LEU 115 - QE LYS+ 38 26.19 +/- 1.02 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 = 160.3: * O T HG3 LYS+ 102 - QE LYS+ 102 2.26 +/- 0.22 99.147% * 93.0940% (1.00 10.00 4.00 160.26) = 99.999% kept T HG3 LYS+ 106 - QE LYS+ 102 9.87 +/- 0.81 0.017% * 0.8806% (0.95 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QE LYS+ 99 9.56 +/- 0.89 0.021% * 0.6349% (0.68 10.00 0.02 1.34) = 0.000% QB LEU 98 - QE LYS+ 102 6.33 +/- 0.42 0.322% * 0.0318% (0.34 1.00 0.02 1.63) = 0.000% T HG3 LYS+ 106 - QE LYS+ 99 11.57 +/- 0.60 0.007% * 0.6006% (0.65 10.00 0.02 0.02) = 0.000% HB VAL 42 - QE LYS+ 99 8.20 +/- 0.63 0.060% * 0.0622% (0.67 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QE LYS+ 38 10.42 +/- 1.39 0.017% * 0.2131% (0.23 10.00 0.02 0.02) = 0.000% HG LEU 98 - QE LYS+ 102 8.36 +/- 1.08 0.121% * 0.0259% (0.28 1.00 0.02 1.63) = 0.000% T HG3 LYS+ 33 - QE LYS+ 99 12.69 +/- 1.25 0.005% * 0.6006% (0.65 10.00 0.02 0.02) = 0.000% QB LEU 98 - QE LYS+ 99 7.04 +/- 0.24 0.122% * 0.0217% (0.23 1.00 0.02 15.70) = 0.000% T HG3 LYS+ 33 - QE LYS+ 38 10.65 +/- 1.22 0.012% * 0.2016% (0.22 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QE LYS+ 102 15.77 +/- 1.39 0.002% * 0.8806% (0.95 10.00 0.02 0.02) = 0.000% HG LEU 98 - QE LYS+ 99 8.62 +/- 0.72 0.047% * 0.0177% (0.19 1.00 0.02 15.70) = 0.000% QB ALA 124 - QE LYS+ 99 8.44 +/- 1.14 0.061% * 0.0126% (0.13 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QE LYS+ 99 15.62 +/- 0.93 0.001% * 0.6223% (0.67 10.00 0.02 0.02) = 0.000% HB VAL 42 - QE LYS+ 102 13.84 +/- 0.59 0.003% * 0.0913% (0.98 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QE LYS+ 99 13.97 +/- 0.50 0.002% * 0.0633% (0.68 1.00 0.02 0.02) = 0.000% QB LEU 98 - QE LYS+ 38 10.46 +/- 0.45 0.014% * 0.0073% (0.08 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QE LYS+ 38 18.52 +/- 0.86 0.000% * 0.2016% (0.22 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QE LYS+ 102 23.57 +/- 0.84 0.000% * 0.9125% (0.98 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - QE LYS+ 102 16.61 +/- 1.13 0.001% * 0.0929% (1.00 1.00 0.02 0.02) = 0.000% HG LEU 98 - QE LYS+ 38 13.31 +/- 1.38 0.007% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% QB ALA 12 - QE LYS+ 99 17.33 +/- 2.21 0.001% * 0.0385% (0.41 1.00 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 102 15.56 +/- 1.04 0.001% * 0.0349% (0.38 1.00 0.02 0.02) = 0.000% HB VAL 42 - QE LYS+ 38 15.61 +/- 0.52 0.001% * 0.0209% (0.22 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QE LYS+ 38 23.35 +/- 0.79 0.000% * 0.2089% (0.22 10.00 0.02 0.02) = 0.000% QB ALA 124 - QE LYS+ 102 16.46 +/- 1.45 0.001% * 0.0184% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 12 - QE LYS+ 38 16.83 +/- 2.79 0.001% * 0.0129% (0.14 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QE LYS+ 38 17.01 +/- 0.48 0.001% * 0.0213% (0.23 1.00 0.02 0.02) = 0.000% QB ALA 12 - QE LYS+ 102 22.92 +/- 2.83 0.000% * 0.0565% (0.61 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE LYS+ 99 20.81 +/- 0.66 0.000% * 0.0629% (0.68 1.00 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 99 17.79 +/- 0.27 0.000% * 0.0238% (0.26 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QE LYS+ 99 18.52 +/- 0.43 0.000% * 0.0261% (0.28 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QE LYS+ 102 20.22 +/- 0.64 0.000% * 0.0383% (0.41 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QE LYS+ 99 16.82 +/- 0.68 0.001% * 0.0098% (0.11 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE LYS+ 102 24.48 +/- 0.72 0.000% * 0.0923% (0.99 1.00 0.02 0.02) = 0.000% QB ALA 124 - QE LYS+ 38 16.19 +/- 1.27 0.001% * 0.0042% (0.05 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QE LYS+ 102 20.19 +/- 0.87 0.000% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 38 20.74 +/- 0.46 0.000% * 0.0080% (0.09 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QE LYS+ 38 21.42 +/- 0.46 0.000% * 0.0033% (0.04 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QE LYS+ 38 26.41 +/- 0.53 0.000% * 0.0088% (0.09 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE LYS+ 38 30.68 +/- 0.65 0.000% * 0.0211% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.02 A, kept. Peak 1248 (1.68, 3.02, 42.50 ppm): 36 chemical-shift based assignments, quality = 0.862, support = 4.04, residual support = 163.6: * O T QD LYS+ 102 - QE LYS+ 102 2.12 +/- 0.02 32.461% * 80.9241% (1.00 10.00 4.00 160.26) = 83.632% kept O T QD LYS+ 99 - QE LYS+ 99 2.10 +/- 0.03 34.357% * 12.2869% (0.15 10.00 4.34 174.75) = 13.440% kept O QD LYS+ 38 - QE LYS+ 38 2.11 +/- 0.02 33.115% * 2.7766% (0.18 1.00 3.74 208.43) = 2.927% kept T QD LYS+ 102 - QE LYS+ 99 9.34 +/- 0.76 0.005% * 0.5519% (0.68 10.00 0.02 1.34) = 0.000% T QD LYS+ 99 - QE LYS+ 102 8.35 +/- 0.84 0.011% * 0.1802% (0.22 10.00 0.02 1.34) = 0.000% T QD LYS+ 106 - QE LYS+ 102 9.02 +/- 0.92 0.007% * 0.2018% (0.25 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - QE LYS+ 38 9.98 +/- 1.52 0.006% * 0.1852% (0.23 10.00 0.02 0.02) = 0.000% QD LYS+ 38 - QE LYS+ 102 9.29 +/- 1.49 0.011% * 0.0648% (0.80 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - QE LYS+ 99 8.16 +/- 0.60 0.011% * 0.0442% (0.55 1.00 0.02 0.02) = 0.000% T QD LYS+ 106 - QE LYS+ 99 11.67 +/- 0.70 0.001% * 0.1376% (0.17 10.00 0.02 0.02) = 0.000% T QD LYS+ 99 - QE LYS+ 38 9.66 +/- 0.78 0.004% * 0.0412% (0.05 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 99 9.20 +/- 0.79 0.006% * 0.0290% (0.36 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 99 10.79 +/- 0.90 0.002% * 0.0509% (0.63 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 99 14.60 +/- 0.85 0.000% * 0.3125% (0.39 10.00 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 102 16.48 +/- 1.83 0.000% * 0.0524% (0.65 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QE LYS+ 102 22.25 +/- 1.08 0.000% * 0.5559% (0.69 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QE LYS+ 99 20.97 +/- 0.93 0.000% * 0.3791% (0.47 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 102 14.74 +/- 0.93 0.000% * 0.0426% (0.53 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 99 13.32 +/- 0.61 0.001% * 0.0227% (0.28 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 102 21.97 +/- 0.72 0.000% * 0.4582% (0.57 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 102 15.59 +/- 1.09 0.000% * 0.0333% (0.41 1.00 0.02 0.02) = 0.000% T QD LYS+ 106 - QE LYS+ 38 17.25 +/- 1.16 0.000% * 0.0462% (0.06 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 102 19.19 +/- 1.12 0.000% * 0.0747% (0.92 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 38 21.22 +/- 0.78 0.000% * 0.1049% (0.13 10.00 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 99 18.84 +/- 0.78 0.000% * 0.0357% (0.44 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 99 20.94 +/- 0.44 0.000% * 0.0522% (0.65 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 102 22.55 +/- 0.68 0.000% * 0.0766% (0.95 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QE LYS+ 102 21.20 +/- 1.03 0.000% * 0.0458% (0.57 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 38 16.86 +/- 0.50 0.000% * 0.0076% (0.09 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QE LYS+ 99 21.60 +/- 0.58 0.000% * 0.0312% (0.39 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 38 21.23 +/- 0.98 0.000% * 0.0171% (0.21 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 38 19.57 +/- 0.73 0.000% * 0.0097% (0.12 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QE LYS+ 38 30.22 +/- 0.83 0.000% * 0.1272% (0.16 10.00 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 38 21.00 +/- 0.72 0.000% * 0.0120% (0.15 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 38 28.88 +/- 0.52 0.000% * 0.0175% (0.22 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QE LYS+ 38 28.77 +/- 0.66 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 = 0.629, support = 5.9, residual support = 139.2: * O T HB ILE 103 - HA ILE 103 2.94 +/- 0.04 18.468% * 82.5223% (1.00 10.00 5.75 139.17) = 53.703% kept O T HG12 ILE 103 - HA ILE 103 2.27 +/- 0.26 80.448% * 16.3310% (0.20 10.00 6.08 139.17) = 46.296% kept QB LYS+ 106 - HA ILE 103 6.58 +/- 0.40 0.154% * 0.0661% (0.80 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA ILE 103 6.99 +/- 0.19 0.100% * 0.0818% (0.99 1.00 0.02 3.75) = 0.000% HB3 LYS+ 38 - HA THR 39 4.98 +/- 0.09 0.776% * 0.0068% (0.08 1.00 0.02 15.95) = 0.000% QB LYS+ 33 - HA THR 39 8.71 +/- 0.68 0.033% * 0.0258% (0.31 1.00 0.02 0.02) = 0.000% T HB ILE 103 - HA THR 39 14.29 +/- 0.48 0.001% * 0.2726% (0.33 10.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA THR 39 11.49 +/- 1.45 0.007% * 0.0272% (0.33 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA ILE 103 14.33 +/- 0.38 0.001% * 0.0781% (0.95 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA ILE 103 12.16 +/- 0.53 0.004% * 0.0206% (0.25 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA THR 39 14.40 +/- 0.44 0.001% * 0.0270% (0.33 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA ILE 103 18.35 +/- 2.18 0.000% * 0.0823% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA ILE 103 18.47 +/- 0.63 0.000% * 0.0740% (0.90 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA ILE 103 18.72 +/- 0.49 0.000% * 0.0689% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA THR 39 15.85 +/- 0.51 0.001% * 0.0218% (0.26 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA ILE 103 17.18 +/- 0.58 0.000% * 0.0339% (0.41 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA THR 39 12.82 +/- 0.60 0.003% * 0.0054% (0.07 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA ILE 103 18.33 +/- 0.63 0.000% * 0.0310% (0.38 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA THR 39 17.11 +/- 1.19 0.001% * 0.0112% (0.14 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA ILE 103 25.00 +/- 0.65 0.000% * 0.0823% (1.00 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HA ILE 103 22.39 +/- 0.35 0.000% * 0.0339% (0.41 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA THR 39 24.42 +/- 0.40 0.000% * 0.0228% (0.28 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA THR 39 26.79 +/- 0.62 0.000% * 0.0245% (0.30 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA THR 39 24.03 +/- 0.43 0.000% * 0.0102% (0.12 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA THR 39 29.59 +/- 0.62 0.000% * 0.0272% (0.33 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HA THR 39 29.51 +/- 0.61 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 = 0.921, support = 5.42, residual support = 139.2: * O T QG2 ILE 103 - HA ILE 103 2.73 +/- 0.11 70.869% * 68.5552% (1.00 10.00 5.49 139.17) = 85.728% kept T QD1 ILE 103 - HA ILE 103 3.33 +/- 0.45 26.311% * 30.7355% (0.45 10.00 5.00 139.17) = 14.269% kept QD2 LEU 40 - HA ILE 103 5.21 +/- 0.37 1.609% * 0.0662% (0.97 1.00 0.02 0.02) = 0.002% QD2 LEU 40 - HA THR 39 5.74 +/- 0.28 0.824% * 0.0219% (0.32 1.00 0.02 24.17) = 0.000% QD2 LEU 71 - HA THR 39 7.12 +/- 0.46 0.246% * 0.0128% (0.19 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HA THR 39 8.54 +/- 0.77 0.082% * 0.0222% (0.32 1.00 0.02 0.02) = 0.000% T QG2 ILE 103 - HA THR 39 12.42 +/- 0.41 0.008% * 0.2265% (0.33 10.00 0.02 0.02) = 0.000% QD1 LEU 67 - HA ILE 103 10.93 +/- 1.46 0.022% * 0.0672% (0.98 1.00 0.02 0.02) = 0.000% T QD1 ILE 103 - HA THR 39 12.17 +/- 0.74 0.009% * 0.1015% (0.15 10.00 0.02 0.02) = 0.000% QD2 LEU 71 - HA ILE 103 13.06 +/- 0.30 0.006% * 0.0388% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 75 - HA ILE 103 14.00 +/- 0.62 0.004% * 0.0282% (0.41 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HA ILE 103 13.64 +/- 0.46 0.005% * 0.0191% (0.28 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA ILE 103 17.61 +/- 0.89 0.001% * 0.0672% (0.98 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HA THR 39 14.73 +/- 0.76 0.003% * 0.0063% (0.09 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA THR 39 18.86 +/- 1.18 0.001% * 0.0222% (0.32 1.00 0.02 0.02) = 0.000% HB VAL 75 - HA THR 39 18.54 +/- 0.60 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 = 0.639, support = 5.21, residual support = 139.2: * T QD1 ILE 103 - HA ILE 103 3.33 +/- 0.45 26.312% * 78.2519% (0.92 10.00 5.00 139.17) = 57.884% kept O T QG2 ILE 103 - HA ILE 103 2.73 +/- 0.11 70.872% * 21.1374% (0.25 10.00 5.49 139.17) = 42.115% kept QD2 LEU 40 - HA ILE 103 5.21 +/- 0.37 1.609% * 0.0131% (0.15 1.00 0.02 0.02) = 0.001% QD2 LEU 71 - HA THR 39 7.12 +/- 0.46 0.246% * 0.0234% (0.28 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HA THR 39 5.74 +/- 0.28 0.824% * 0.0043% (0.05 1.00 0.02 24.17) = 0.000% T QD1 ILE 103 - HA THR 39 12.17 +/- 0.74 0.009% * 0.2585% (0.30 10.00 0.02 0.02) = 0.000% T QG2 ILE 103 - HA THR 39 12.42 +/- 0.41 0.008% * 0.0698% (0.08 10.00 0.02 0.02) = 0.000% QD2 LEU 71 - HA ILE 103 13.06 +/- 0.30 0.006% * 0.0708% (0.84 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HA THR 39 8.54 +/- 0.77 0.082% * 0.0049% (0.06 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HA ILE 103 13.64 +/- 0.46 0.005% * 0.0846% (1.00 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HA ILE 103 10.93 +/- 1.46 0.022% * 0.0148% (0.18 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HA THR 39 14.73 +/- 0.76 0.003% * 0.0279% (0.33 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA ILE 103 17.61 +/- 0.89 0.001% * 0.0289% (0.34 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA THR 39 18.86 +/- 1.18 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 = 5.75, residual support = 139.2: * O T HA ILE 103 - HB ILE 103 2.94 +/- 0.04 99.945% * 98.6567% (1.00 10.00 5.75 139.17) = 100.000% kept T HA THR 39 - HB ILE 103 14.29 +/- 0.48 0.008% * 0.7164% (0.73 10.00 0.02 0.02) = 0.000% HA ASP- 44 - HB ILE 103 12.94 +/- 0.47 0.014% * 0.0933% (0.95 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB ILE 103 12.01 +/- 0.76 0.024% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HA SER 85 - HB ILE 103 14.94 +/- 0.61 0.006% * 0.0967% (0.98 1.00 0.02 0.02) = 0.000% HB THR 77 - HB ILE 103 19.56 +/- 0.68 0.001% * 0.0967% (0.98 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HB ILE 103 22.53 +/- 0.81 0.001% * 0.0790% (0.80 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB ILE 103 20.57 +/- 0.56 0.001% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB ILE 103 26.26 +/- 0.48 0.000% * 0.0598% (0.61 1.00 0.02 0.02) = 0.000% HA MET 11 - HB ILE 103 31.71 +/- 3.39 0.000% * 0.0911% (0.92 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HB ILE 103 26.89 +/- 0.89 0.000% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB ILE 103 30.88 +/- 2.46 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 = 0.878, support = 4.91, residual support = 139.2: * O T QG2 ILE 103 - HB ILE 103 2.12 +/- 0.01 61.171% * 68.8462% (1.00 10.00 4.97 139.17) = 77.860% kept O T QD1 ILE 103 - HB ILE 103 2.36 +/- 0.38 38.797% * 30.8659% (0.45 10.00 4.72 139.17) = 22.140% kept QD2 LEU 40 - HB ILE 103 7.64 +/- 0.36 0.029% * 0.0664% (0.97 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HB ILE 103 13.25 +/- 1.44 0.001% * 0.0675% (0.98 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HB ILE 103 15.17 +/- 0.37 0.000% * 0.0390% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 75 - HB ILE 103 14.78 +/- 0.72 0.001% * 0.0283% (0.41 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB ILE 103 19.23 +/- 0.83 0.000% * 0.0675% (0.98 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HB ILE 103 15.47 +/- 0.43 0.000% * 0.0191% (0.28 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 = 0.722, support = 4.79, residual support = 139.2: * O T QD1 ILE 103 - HB ILE 103 2.36 +/- 0.38 38.797% * 78.5650% (0.92 10.00 4.72 139.17) = 70.131% kept O T QG2 ILE 103 - HB ILE 103 2.12 +/- 0.01 61.171% * 21.2220% (0.25 10.00 4.97 139.17) = 29.869% kept QD2 LEU 40 - HB ILE 103 7.64 +/- 0.36 0.029% * 0.0131% (0.15 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HB ILE 103 15.47 +/- 0.43 0.000% * 0.0849% (1.00 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HB ILE 103 15.17 +/- 0.37 0.000% * 0.0711% (0.84 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HB ILE 103 13.25 +/- 1.44 0.001% * 0.0149% (0.18 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB ILE 103 19.23 +/- 0.83 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 = 5.49, residual support = 139.2: * O T HA ILE 103 - QG2 ILE 103 2.73 +/- 0.11 99.885% * 98.6567% (1.00 10.00 5.49 139.17) = 100.000% kept T HA THR 39 - QG2 ILE 103 12.42 +/- 0.41 0.012% * 0.7164% (0.73 10.00 0.02 0.02) = 0.000% HA ASP- 44 - QG2 ILE 103 9.82 +/- 0.29 0.048% * 0.0933% (0.95 1.00 0.02 0.02) = 0.000% HA SER 85 - QG2 ILE 103 12.39 +/- 0.45 0.012% * 0.0967% (0.98 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QG2 ILE 103 10.53 +/- 0.62 0.036% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HB THR 77 - QG2 ILE 103 15.73 +/- 0.37 0.003% * 0.0967% (0.98 1.00 0.02 0.02) = 0.000% HA ALA 57 - QG2 ILE 103 15.80 +/- 0.41 0.003% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QG2 ILE 103 18.80 +/- 0.54 0.001% * 0.0790% (0.80 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QG2 ILE 103 20.49 +/- 0.32 0.001% * 0.0598% (0.61 1.00 0.02 0.02) = 0.000% HA MET 11 - QG2 ILE 103 26.89 +/- 2.65 0.000% * 0.0911% (0.92 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QG2 ILE 103 22.45 +/- 0.63 0.000% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 12 - QG2 ILE 103 26.04 +/- 1.88 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 = 0.983, support = 4.97, residual support = 139.2: * O T HB ILE 103 - QG2 ILE 103 2.12 +/- 0.01 86.937% * 82.9317% (1.00 10.00 4.97 139.17) = 97.823% kept O T HG12 ILE 103 - QG2 ILE 103 3.08 +/- 0.17 9.764% * 16.4121% (0.20 10.00 5.35 139.17) = 2.174% kept QB LYS+ 106 - QG2 ILE 103 3.84 +/- 0.34 2.909% * 0.0664% (0.80 1.00 0.02 0.02) = 0.003% HB3 ASP- 105 - QG2 ILE 103 5.26 +/- 0.18 0.383% * 0.0822% (0.99 1.00 0.02 3.75) = 0.000% QB LYS+ 33 - QG2 ILE 103 14.19 +/- 0.28 0.001% * 0.0785% (0.95 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QG2 ILE 103 14.27 +/- 0.50 0.001% * 0.0744% (0.90 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QG2 ILE 103 15.25 +/- 0.44 0.001% * 0.0693% (0.84 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG2 ILE 103 12.75 +/- 0.46 0.002% * 0.0207% (0.25 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QG2 ILE 103 17.14 +/- 1.92 0.000% * 0.0827% (1.00 1.00 0.02 0.02) = 0.000% HB ILE 56 - QG2 ILE 103 14.48 +/- 0.48 0.001% * 0.0311% (0.38 1.00 0.02 0.02) = 0.000% HG LEU 123 - QG2 ILE 103 14.78 +/- 0.48 0.001% * 0.0341% (0.41 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QG2 ILE 103 17.34 +/- 0.35 0.000% * 0.0341% (0.41 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG2 ILE 103 20.18 +/- 0.54 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 = 5.0, residual support = 139.2: * T HA ILE 103 - QD1 ILE 103 3.33 +/- 0.45 98.939% * 98.6567% (0.92 10.00 5.00 139.17) = 99.999% kept T HA THR 39 - QD1 ILE 103 12.17 +/- 0.74 0.047% * 0.7164% (0.67 10.00 0.02 0.02) = 0.000% HA ASP- 44 - QD1 ILE 103 9.28 +/- 0.93 0.247% * 0.0933% (0.87 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QD1 ILE 103 8.41 +/- 0.74 0.603% * 0.0274% (0.26 1.00 0.02 0.02) = 0.000% HA SER 85 - QD1 ILE 103 10.73 +/- 0.48 0.124% * 0.0967% (0.90 1.00 0.02 0.02) = 0.000% HB THR 77 - QD1 ILE 103 14.42 +/- 0.66 0.019% * 0.0967% (0.90 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QD1 ILE 103 16.82 +/- 0.45 0.007% * 0.0790% (0.74 1.00 0.02 0.02) = 0.000% HA ALA 57 - QD1 ILE 103 15.90 +/- 1.14 0.009% * 0.0305% (0.28 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QD1 ILE 103 20.44 +/- 0.94 0.002% * 0.0598% (0.56 1.00 0.02 0.02) = 0.000% HA MET 11 - QD1 ILE 103 25.87 +/- 2.87 0.001% * 0.0911% (0.85 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QD1 ILE 103 21.56 +/- 0.93 0.002% * 0.0220% (0.21 1.00 0.02 0.02) = 0.000% HA ALA 12 - QD1 ILE 103 25.08 +/- 2.09 0.001% * 0.0305% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 1263 (1.86, 0.96, 13.94 ppm): 13 chemical-shift based assignments, quality = 0.76, support = 4.7, residual support = 139.2: * O T HB ILE 103 - QD1 ILE 103 2.36 +/- 0.38 40.324% * 82.9317% (0.92 10.00 4.72 139.17) = 77.994% kept O T HG12 ILE 103 - QD1 ILE 103 2.15 +/- 0.01 57.483% * 16.4121% (0.18 10.00 4.62 139.17) = 22.003% kept QB LYS+ 106 - QD1 ILE 103 4.74 +/- 0.94 2.086% * 0.0664% (0.74 1.00 0.02 0.02) = 0.003% HB3 ASP- 105 - QD1 ILE 103 7.56 +/- 1.20 0.100% * 0.0822% (0.91 1.00 0.02 3.75) = 0.000% QB LYS+ 33 - QD1 ILE 103 12.72 +/- 0.63 0.001% * 0.0785% (0.87 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD1 ILE 103 13.00 +/- 0.63 0.001% * 0.0744% (0.83 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD1 ILE 103 13.47 +/- 0.34 0.001% * 0.0693% (0.77 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QD1 ILE 103 12.32 +/- 0.63 0.002% * 0.0207% (0.23 1.00 0.02 0.02) = 0.000% HB ILE 56 - QD1 ILE 103 15.03 +/- 1.39 0.001% * 0.0311% (0.35 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QD1 ILE 103 17.72 +/- 1.66 0.000% * 0.0827% (0.92 1.00 0.02 0.02) = 0.000% HG LEU 123 - QD1 ILE 103 16.53 +/- 1.28 0.000% * 0.0341% (0.38 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD1 ILE 103 20.34 +/- 1.30 0.000% * 0.0827% (0.92 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QD1 ILE 103 17.68 +/- 0.92 0.000% * 0.0341% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 1264 (0.98, 0.96, 13.94 ppm): 1 diagonal assignment: QD1 ILE 103 - QD1 ILE 103 (0.41) kept Reference assignment not found: QG2 ILE 103 - QD1 ILE 103 Peak 1265 (0.96, 0.96, 13.94 ppm): 1 diagonal assignment: * QD1 ILE 103 - QD1 ILE 103 (0.85) kept Peak 1266 (4.32, 4.32, 55.17 ppm): 1 diagonal assignment: * HA LEU 104 - HA LEU 104 (1.00) kept Peak 1267 (1.04, 4.32, 55.17 ppm): 5 chemical-shift based assignments, quality = 0.866, support = 5.98, residual support = 219.6: * O T HB2 LEU 104 - HA LEU 104 3.02 +/- 0.01 99.917% * 99.7433% (0.87 10.00 5.98 219.55) = 100.000% kept QG2 VAL 108 - HA LEU 104 10.66 +/- 0.20 0.052% * 0.1110% (0.96 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - HA LEU 104 13.16 +/- 0.66 0.016% * 0.0651% (0.56 1.00 0.02 0.02) = 0.000% HG LEU 63 - HA LEU 104 13.29 +/- 0.57 0.014% * 0.0201% (0.17 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HA LEU 104 20.86 +/- 0.63 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 = 219.6: * O T HB3 LEU 104 - HA LEU 104 2.44 +/- 0.06 99.967% * 99.4463% (0.76 10.00 5.31 219.55) = 100.000% kept QG1 VAL 70 - HA LEU 104 10.54 +/- 0.62 0.017% * 0.1256% (0.96 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HA LEU 104 12.11 +/- 0.57 0.007% * 0.1290% (0.99 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HA LEU 104 14.01 +/- 0.67 0.003% * 0.1290% (0.99 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HA LEU 104 14.69 +/- 0.34 0.002% * 0.1167% (0.89 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HA LEU 104 13.19 +/- 0.85 0.004% * 0.0535% (0.41 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 = 5.89, residual support = 219.6: * O T HG LEU 104 - HA LEU 104 3.43 +/- 0.25 98.992% * 99.5259% (1.00 10.00 5.89 219.55) = 99.999% kept HB3 LYS+ 121 - HA LEU 104 8.25 +/- 0.64 0.620% * 0.0995% (1.00 1.00 0.02 0.02) = 0.001% HD2 LYS+ 121 - HA LEU 104 9.01 +/- 0.72 0.355% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LEU 104 15.82 +/- 0.38 0.011% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HA LEU 104 16.63 +/- 1.03 0.009% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HA LEU 104 20.04 +/- 0.74 0.003% * 0.0960% (0.96 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - HA LEU 104 19.13 +/- 1.46 0.004% * 0.0374% (0.37 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LEU 104 18.83 +/- 0.36 0.004% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA LEU 104 20.81 +/- 0.75 0.002% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.21 A, kept. Peak 1270 (0.60, 4.32, 55.17 ppm): 7 chemical-shift based assignments, quality = 0.963, support = 5.31, residual support = 219.5: * T QD1 LEU 104 - HA LEU 104 3.50 +/- 0.46 99.654% * 98.8828% (0.96 10.00 5.31 219.55) = 99.999% kept T QD1 LEU 63 - HA LEU 104 9.99 +/- 0.55 0.225% * 0.4212% (0.41 10.00 0.02 0.02) = 0.001% T QD1 LEU 73 - HA LEU 104 13.47 +/- 0.48 0.039% * 0.4212% (0.41 10.00 0.02 0.02) = 0.000% QD2 LEU 115 - HA LEU 104 13.87 +/- 0.56 0.032% * 0.0783% (0.76 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HA LEU 104 15.35 +/- 0.88 0.018% * 0.0889% (0.87 1.00 0.02 0.02) = 0.000% QG2 ILE 89 - HA LEU 104 14.34 +/- 0.36 0.026% * 0.0255% (0.25 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HA LEU 104 18.18 +/- 0.81 0.006% * 0.0820% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 1 structures by 0.27 A, kept. Peak 1271 (0.73, 4.32, 55.17 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 6.04, residual support = 219.6: * T QD2 LEU 104 - HA LEU 104 2.14 +/- 0.32 99.705% * 98.7440% (1.00 10.00 6.04 219.55) = 99.999% kept T QD1 LEU 98 - HA LEU 104 6.39 +/- 0.37 0.245% * 0.3048% (0.31 10.00 0.02 4.54) = 0.001% T QG1 VAL 41 - HA LEU 104 9.01 +/- 0.57 0.026% * 0.1954% (0.20 10.00 0.02 0.02) = 0.000% QG1 VAL 43 - HA LEU 104 9.42 +/- 0.46 0.021% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% T QG2 VAL 18 - HA LEU 104 15.81 +/- 0.69 0.001% * 0.5590% (0.56 10.00 0.02 0.02) = 0.000% QD1 ILE 19 - HA LEU 104 18.07 +/- 0.91 0.001% * 0.0953% (0.96 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HA LEU 104 18.61 +/- 0.34 0.000% * 0.0678% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.02 A, kept. Peak 1272 (4.32, 1.04, 43.48 ppm): 5 chemical-shift based assignments, quality = 0.866, support = 5.98, residual support = 219.6: * O T HA LEU 104 - HB2 LEU 104 3.02 +/- 0.01 99.986% * 99.7454% (0.87 10.00 5.98 219.55) = 100.000% kept HA TRP 87 - HB2 LEU 104 13.93 +/- 0.51 0.011% * 0.0448% (0.39 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB2 LEU 104 17.50 +/- 0.60 0.003% * 0.0687% (0.60 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HB2 LEU 104 24.02 +/- 0.88 0.000% * 0.0764% (0.66 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB2 LEU 104 28.17 +/- 2.33 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 = 219.6: * O T HB3 LEU 104 - HB2 LEU 104 1.75 +/- 0.00 99.983% * 99.4463% (0.66 10.00 5.43 219.55) = 100.000% kept QG1 VAL 70 - HB2 LEU 104 8.34 +/- 0.56 0.009% * 0.1256% (0.84 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HB2 LEU 104 9.95 +/- 0.61 0.003% * 0.1290% (0.86 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HB2 LEU 104 10.26 +/- 0.87 0.003% * 0.0535% (0.36 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HB2 LEU 104 12.35 +/- 0.70 0.001% * 0.1290% (0.86 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HB2 LEU 104 12.53 +/- 0.36 0.001% * 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 = 219.6: * O T HG LEU 104 - HB2 LEU 104 2.37 +/- 0.15 99.372% * 99.5259% (0.87 10.00 6.00 219.55) = 100.000% kept HB3 LYS+ 121 - HB2 LEU 104 6.48 +/- 0.84 0.332% * 0.0995% (0.87 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB2 LEU 104 7.12 +/- 1.21 0.289% * 0.0307% (0.27 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HB2 LEU 104 14.07 +/- 1.01 0.003% * 0.0684% (0.60 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB2 LEU 104 14.79 +/- 0.38 0.002% * 0.0976% (0.85 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HB2 LEU 104 17.73 +/- 0.75 0.001% * 0.0960% (0.84 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - HB2 LEU 104 17.52 +/- 1.55 0.001% * 0.0374% (0.33 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB2 LEU 104 17.84 +/- 0.76 0.001% * 0.0248% (0.22 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LEU 104 17.48 +/- 0.33 0.001% * 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 = 219.5: * O T QD1 LEU 104 - HB2 LEU 104 2.62 +/- 0.30 99.730% * 98.8828% (0.84 10.00 5.43 219.55) = 99.999% kept T QD1 LEU 63 - HB2 LEU 104 7.69 +/- 0.59 0.232% * 0.4212% (0.36 10.00 0.02 0.02) = 0.001% T QD1 LEU 73 - HB2 LEU 104 12.06 +/- 0.47 0.012% * 0.4212% (0.36 10.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 LEU 104 12.01 +/- 0.58 0.013% * 0.0783% (0.66 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 LEU 104 14.80 +/- 0.84 0.004% * 0.0889% (0.75 1.00 0.02 0.02) = 0.000% QG2 ILE 89 - HB2 LEU 104 13.50 +/- 0.32 0.007% * 0.0255% (0.22 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LEU 104 17.33 +/- 0.74 0.002% * 0.0820% (0.69 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 = 6.26, residual support = 219.5: * O T QD2 LEU 104 - HB2 LEU 104 3.07 +/- 0.21 97.436% * 99.0156% (0.87 10.00 6.26 219.55) = 99.998% kept T QG1 VAL 41 - HB2 LEU 104 7.84 +/- 0.52 0.431% * 0.1960% (0.17 10.00 0.02 0.02) = 0.001% QD1 LEU 98 - HB2 LEU 104 6.10 +/- 0.61 1.808% * 0.0306% (0.27 1.00 0.02 4.54) = 0.001% QG1 VAL 43 - HB2 LEU 104 8.16 +/- 0.43 0.301% * 0.0338% (0.30 1.00 0.02 0.02) = 0.000% T QG2 VAL 18 - HB2 LEU 104 13.49 +/- 0.70 0.015% * 0.5606% (0.49 10.00 0.02 0.02) = 0.000% QD1 ILE 19 - HB2 LEU 104 16.18 +/- 1.04 0.005% * 0.0956% (0.84 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HB2 LEU 104 16.96 +/- 0.40 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 = 219.6: * O T HA LEU 104 - HB3 LEU 104 2.44 +/- 0.06 99.997% * 99.7454% (0.76 10.00 5.31 219.55) = 100.000% kept HA TRP 87 - HB3 LEU 104 15.08 +/- 0.55 0.002% * 0.0448% (0.34 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB3 LEU 104 18.67 +/- 0.65 0.001% * 0.0687% (0.52 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HB3 LEU 104 25.30 +/- 0.93 0.000% * 0.0764% (0.58 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB3 LEU 104 29.28 +/- 2.41 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 = 219.6: * O T HB2 LEU 104 - HB3 LEU 104 1.75 +/- 0.00 99.996% * 99.7433% (0.66 10.00 5.43 219.55) = 100.000% kept QG2 VAL 108 - HB3 LEU 104 11.06 +/- 0.19 0.002% * 0.1110% (0.74 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - HB3 LEU 104 11.69 +/- 0.70 0.001% * 0.0651% (0.43 1.00 0.02 0.02) = 0.000% HG LEU 63 - HB3 LEU 104 11.58 +/- 0.62 0.001% * 0.0201% (0.13 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB3 LEU 104 19.73 +/- 0.65 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 = 5.29, residual support = 219.5: * O T HG LEU 104 - HB3 LEU 104 2.92 +/- 0.14 97.754% * 99.5259% (0.76 10.00 5.29 219.55) = 99.998% kept HB3 LYS+ 121 - HB3 LEU 104 6.17 +/- 0.73 1.569% * 0.0995% (0.76 1.00 0.02 0.02) = 0.002% HD2 LYS+ 121 - HB3 LEU 104 7.10 +/- 0.89 0.660% * 0.0307% (0.24 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HB3 LEU 104 14.66 +/- 1.05 0.007% * 0.0684% (0.52 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB3 LEU 104 15.37 +/- 0.39 0.005% * 0.0976% (0.75 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HB3 LEU 104 19.38 +/- 0.75 0.001% * 0.0960% (0.74 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - HB3 LEU 104 18.80 +/- 1.53 0.002% * 0.0374% (0.29 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB3 LEU 104 19.06 +/- 0.73 0.001% * 0.0248% (0.19 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HB3 LEU 104 18.85 +/- 0.33 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 = 219.6: * O T QD1 LEU 104 - HB3 LEU 104 2.23 +/- 0.24 99.953% * 98.8828% (0.74 10.00 5.00 219.55) = 100.000% kept T QD1 LEU 63 - HB3 LEU 104 8.81 +/- 0.62 0.037% * 0.4212% (0.31 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HB3 LEU 104 13.40 +/- 0.45 0.003% * 0.4212% (0.31 10.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 LEU 104 12.59 +/- 0.55 0.004% * 0.0783% (0.58 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB3 LEU 104 16.08 +/- 0.84 0.001% * 0.0889% (0.66 1.00 0.02 0.02) = 0.000% QG2 ILE 89 - HB3 LEU 104 14.74 +/- 0.33 0.001% * 0.0255% (0.19 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LEU 104 18.68 +/- 0.73 0.000% * 0.0820% (0.61 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 = 5.49, residual support = 219.6: * O T QD2 LEU 104 - HB3 LEU 104 2.67 +/- 0.28 99.458% * 99.0156% (0.76 10.00 5.49 219.55) = 100.000% kept T QG1 VAL 41 - HB3 LEU 104 8.92 +/- 0.52 0.078% * 0.1960% (0.15 10.00 0.02 0.02) = 0.000% QD1 LEU 98 - HB3 LEU 104 7.23 +/- 0.51 0.397% * 0.0306% (0.24 1.00 0.02 4.54) = 0.000% T QG2 VAL 18 - HB3 LEU 104 14.76 +/- 0.70 0.004% * 0.5606% (0.43 10.00 0.02 0.02) = 0.000% QG1 VAL 43 - HB3 LEU 104 9.57 +/- 0.43 0.060% * 0.0338% (0.26 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HB3 LEU 104 17.46 +/- 1.08 0.002% * 0.0956% (0.74 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HB3 LEU 104 18.33 +/- 0.39 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 = 5.89, residual support = 219.6: * O T HA LEU 104 - HG LEU 104 3.43 +/- 0.25 99.973% * 99.7454% (1.00 10.00 5.89 219.55) = 100.000% kept HA TRP 87 - HG LEU 104 14.38 +/- 0.59 0.019% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HG LEU 104 17.50 +/- 0.70 0.006% * 0.0687% (0.69 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HG LEU 104 23.41 +/- 1.07 0.001% * 0.0764% (0.76 1.00 0.02 0.02) = 0.000% HA ALA 12 - HG LEU 104 27.19 +/- 2.63 0.001% * 0.0647% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.02 A, kept. Peak 1285 (1.04, 1.53, 26.82 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 6.0, residual support = 219.6: * O T HB2 LEU 104 - HG LEU 104 2.37 +/- 0.15 99.979% * 99.7433% (0.87 10.00 6.00 219.55) = 100.000% kept QG2 VAL 108 - HG LEU 104 11.63 +/- 0.27 0.008% * 0.1110% (0.97 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - HG LEU 104 12.48 +/- 0.74 0.005% * 0.0651% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 63 - HG LEU 104 11.73 +/- 0.64 0.008% * 0.0201% (0.18 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HG LEU 104 21.15 +/- 0.56 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 = 5.29, residual support = 219.6: * O T HB3 LEU 104 - HG LEU 104 2.92 +/- 0.14 99.567% * 99.4463% (0.76 10.00 5.29 219.55) = 99.999% kept QG1 VAL 70 - HG LEU 104 7.93 +/- 0.72 0.306% * 0.1256% (0.97 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HG LEU 104 10.93 +/- 0.73 0.041% * 0.1290% (0.99 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HG LEU 104 11.37 +/- 0.76 0.033% * 0.1290% (0.99 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HG LEU 104 11.17 +/- 0.95 0.037% * 0.0535% (0.41 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HG LEU 104 12.74 +/- 0.46 0.016% * 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 = 5.29, residual support = 219.6: * O T QD1 LEU 104 - HG LEU 104 2.11 +/- 0.02 99.970% * 98.8828% (0.97 10.00 5.29 219.55) = 100.000% kept T QD1 LEU 63 - HG LEU 104 8.80 +/- 0.65 0.022% * 0.4212% (0.41 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HG LEU 104 11.46 +/- 0.54 0.004% * 0.4212% (0.41 10.00 0.02 0.02) = 0.000% QD2 LEU 115 - HG LEU 104 13.67 +/- 0.63 0.001% * 0.0783% (0.76 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HG LEU 104 14.54 +/- 0.86 0.001% * 0.0889% (0.87 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HG LEU 104 17.10 +/- 0.72 0.000% * 0.0820% (0.80 1.00 0.02 0.02) = 0.000% QG2 ILE 89 - HG LEU 104 14.29 +/- 0.36 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 = 6.03, residual support = 219.6: * O T QD2 LEU 104 - HG LEU 104 2.12 +/- 0.01 99.511% * 99.0156% (1.00 10.00 6.03 219.55) = 100.000% kept T QG1 VAL 41 - HG LEU 104 6.62 +/- 0.65 0.127% * 0.1960% (0.20 10.00 0.02 0.02) = 0.000% QD1 LEU 98 - HG LEU 104 5.65 +/- 0.49 0.325% * 0.0306% (0.31 1.00 0.02 4.54) = 0.000% QG1 VAL 43 - HG LEU 104 8.08 +/- 0.43 0.035% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% T QG2 VAL 18 - HG LEU 104 13.85 +/- 0.79 0.001% * 0.5606% (0.57 10.00 0.02 0.02) = 0.000% QD1 ILE 19 - HG LEU 104 15.68 +/- 0.95 0.001% * 0.0956% (0.97 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HG LEU 104 17.66 +/- 0.50 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 = 219.6: * T HA LEU 104 - QD1 LEU 104 3.50 +/- 0.46 99.353% * 99.2875% (0.96 10.00 5.31 219.55) = 99.999% kept T HA LEU 104 - QD1 LEU 63 9.99 +/- 0.55 0.224% * 0.1829% (0.18 10.00 0.02 0.02) = 0.000% T HA LEU 104 - QD1 LEU 73 13.47 +/- 0.48 0.039% * 0.1829% (0.18 10.00 0.02 0.02) = 0.000% HA TRP 87 - QD1 LEU 104 13.61 +/- 0.69 0.039% * 0.0446% (0.43 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QD1 LEU 73 12.02 +/- 0.50 0.076% * 0.0126% (0.12 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QD1 LEU 104 16.28 +/- 0.82 0.013% * 0.0684% (0.66 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QD1 LEU 73 12.33 +/- 0.65 0.063% * 0.0140% (0.14 1.00 0.02 0.02) = 0.000% HA TRP 87 - QD1 LEU 73 11.67 +/- 0.52 0.090% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% HA TRP 87 - QD1 LEU 63 12.76 +/- 0.32 0.050% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QD1 LEU 104 19.72 +/- 0.98 0.004% * 0.0760% (0.74 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QD1 LEU 63 15.69 +/- 0.32 0.015% * 0.0126% (0.12 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QD1 LEU 63 16.04 +/- 0.58 0.013% * 0.0140% (0.14 1.00 0.02 0.02) = 0.000% HA ALA 12 - QD1 LEU 73 15.94 +/- 1.30 0.015% * 0.0119% (0.11 1.00 0.02 0.02) = 0.000% HA ALA 12 - QD1 LEU 104 22.75 +/- 2.22 0.002% * 0.0644% (0.62 1.00 0.02 0.02) = 0.000% HA ALA 12 - QD1 LEU 63 20.64 +/- 1.16 0.003% * 0.0119% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 3.89 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 = 0.748, support = 5.4, residual support = 220.2: * O T HB2 LEU 104 - QD1 LEU 104 2.62 +/- 0.30 23.533% * 90.5511% (0.84 10.00 5.43 219.55) = 89.017% kept O T HG LEU 63 - QD1 LEU 63 2.12 +/- 0.01 71.751% * 3.3672% (0.03 10.00 5.61 244.87) = 10.092% kept T QD1 ILE 119 - QD1 LEU 63 4.07 +/- 0.71 4.615% * 4.6188% (0.10 10.00 0.85 0.02) = 0.890% T HB2 LEU 104 - QD1 LEU 63 7.69 +/- 0.59 0.036% * 0.1668% (0.15 10.00 0.02 0.02) = 0.000% T QD1 ILE 119 - QD1 LEU 104 10.27 +/- 0.65 0.006% * 0.5910% (0.55 10.00 0.02 0.02) = 0.000% T HG LEU 63 - QD1 LEU 104 9.84 +/- 0.89 0.008% * 0.1828% (0.17 10.00 0.02 0.02) = 0.000% QG2 VAL 108 - QD1 LEU 63 7.72 +/- 0.33 0.032% * 0.0186% (0.17 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - QD1 LEU 104 10.59 +/- 0.38 0.005% * 0.1007% (0.93 1.00 0.02 0.02) = 0.000% T HB2 LEU 104 - QD1 LEU 73 12.06 +/- 0.47 0.002% * 0.1668% (0.15 10.00 0.02 0.02) = 0.000% T QD1 ILE 119 - QD1 LEU 73 12.83 +/- 0.56 0.001% * 0.1089% (0.10 10.00 0.02 0.02) = 0.000% T HG LEU 63 - QD1 LEU 73 11.72 +/- 0.75 0.003% * 0.0337% (0.03 10.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 63 10.56 +/- 0.79 0.005% * 0.0101% (0.09 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - QD1 LEU 73 11.83 +/- 0.84 0.003% * 0.0186% (0.17 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 104 17.74 +/- 0.63 0.000% * 0.0549% (0.51 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 73 20.13 +/- 0.69 0.000% * 0.0101% (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 = 0.704, support = 5.04, residual support = 220.8: * O T HB3 LEU 104 - QD1 LEU 104 2.23 +/- 0.24 62.485% * 89.6045% (0.74 10.00 5.00 219.55) = 95.000% kept O T HB3 LEU 63 - QD1 LEU 63 2.49 +/- 0.19 33.178% * 8.8779% (0.07 10.00 5.88 244.87) = 4.998% kept QD1 LEU 71 - QD1 LEU 73 4.39 +/- 1.15 3.162% * 0.0214% (0.18 1.00 0.02 0.02) = 0.001% QG1 VAL 70 - QD1 LEU 104 6.33 +/- 0.93 0.159% * 0.1132% (0.93 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - QD1 LEU 73 5.34 +/- 0.32 0.334% * 0.0194% (0.16 1.00 0.02 0.02) = 0.000% T HB3 LEU 63 - QD1 LEU 104 9.45 +/- 0.90 0.013% * 0.4820% (0.40 10.00 0.02 0.02) = 0.000% QG1 VAL 18 - QD1 LEU 63 5.63 +/- 0.49 0.276% * 0.0194% (0.16 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD1 LEU 63 6.18 +/- 0.54 0.153% * 0.0214% (0.18 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD1 LEU 104 8.37 +/- 0.82 0.025% * 0.1162% (0.96 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - QD1 LEU 63 6.39 +/- 0.65 0.139% * 0.0208% (0.17 1.00 0.02 0.02) = 0.000% T HB3 LEU 104 - QD1 LEU 63 8.81 +/- 0.62 0.017% * 0.1650% (0.14 10.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD1 LEU 104 9.93 +/- 0.83 0.009% * 0.1162% (0.96 1.00 0.02 0.02) = 0.000% T HB3 LEU 63 - QD1 LEU 73 10.21 +/- 0.77 0.007% * 0.0888% (0.07 10.00 0.02 0.02) = 0.000% QG1 VAL 70 - QD1 LEU 73 8.40 +/- 0.64 0.026% * 0.0208% (0.17 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - QD1 LEU 104 11.23 +/- 0.80 0.004% * 0.1052% (0.87 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD1 LEU 63 9.53 +/- 0.79 0.012% * 0.0214% (0.18 1.00 0.02 0.02) = 0.000% T HB3 LEU 104 - QD1 LEU 73 13.40 +/- 0.45 0.001% * 0.1650% (0.14 10.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD1 LEU 73 13.49 +/- 0.91 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 = 5.29, residual support = 219.6: * O T HG LEU 104 - QD1 LEU 104 2.11 +/- 0.02 97.298% * 98.9901% (0.97 10.00 5.29 219.55) = 99.999% kept HB3 LYS+ 121 - QD1 LEU 104 6.02 +/- 0.81 0.276% * 0.0990% (0.97 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QD1 LEU 73 4.37 +/- 0.35 1.412% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QD1 LEU 104 6.81 +/- 1.16 0.154% * 0.0306% (0.30 1.00 0.02 0.02) = 0.000% T HG LEU 104 - QD1 LEU 63 8.80 +/- 0.65 0.021% * 0.1823% (0.18 10.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - QD1 LEU 73 5.71 +/- 0.59 0.320% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QD1 LEU 63 6.71 +/- 1.55 0.263% * 0.0056% (0.05 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QD1 LEU 63 7.42 +/- 0.64 0.061% * 0.0182% (0.18 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - QD1 LEU 63 7.35 +/- 0.86 0.079% * 0.0125% (0.12 1.00 0.02 6.23) = 0.000% T HG LEU 104 - QD1 LEU 73 11.46 +/- 0.54 0.004% * 0.1823% (0.18 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD1 LEU 63 8.28 +/- 0.95 0.037% * 0.0176% (0.17 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD1 LEU 73 9.30 +/- 0.18 0.014% * 0.0176% (0.17 1.00 0.02 41.21) = 0.000% QD LYS+ 66 - QD1 LEU 104 11.89 +/- 0.94 0.003% * 0.0680% (0.66 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD1 LEU 63 9.58 +/- 0.41 0.012% * 0.0179% (0.17 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD1 LEU 63 8.18 +/- 0.53 0.032% * 0.0045% (0.04 1.00 0.02 1.16) = 0.000% HB3 LYS+ 111 - QD1 LEU 104 14.56 +/- 0.43 0.001% * 0.0970% (0.95 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - QD1 LEU 104 14.17 +/- 1.48 0.001% * 0.0372% (0.36 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD1 LEU 104 16.33 +/- 0.95 0.000% * 0.0955% (0.93 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD1 LEU 104 15.43 +/- 0.83 0.001% * 0.0247% (0.24 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QD1 LEU 104 15.15 +/- 0.69 0.001% * 0.0196% (0.19 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - QD1 LEU 73 14.21 +/- 0.66 0.001% * 0.0125% (0.12 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QD1 LEU 73 15.69 +/- 0.86 0.001% * 0.0182% (0.18 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD1 LEU 73 12.75 +/- 0.80 0.002% * 0.0045% (0.04 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QD1 LEU 63 12.29 +/- 0.43 0.003% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - QD1 LEU 63 14.21 +/- 1.20 0.001% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QD1 LEU 73 15.52 +/- 1.85 0.001% * 0.0056% (0.05 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD1 LEU 73 18.17 +/- 0.51 0.000% * 0.0179% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 2.71 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 = 5.53, residual support = 219.5: * O T QD2 LEU 104 - QD1 LEU 104 2.09 +/- 0.04 90.916% * 98.3006% (0.97 10.00 5.53 219.55) = 99.998% kept QG1 VAL 43 - QD1 LEU 73 3.76 +/- 0.69 6.538% * 0.0062% (0.06 1.00 0.02 7.90) = 0.000% T QG1 VAL 41 - QD1 LEU 73 4.59 +/- 0.34 0.912% * 0.0358% (0.04 10.00 0.02 0.35) = 0.000% T QG1 VAL 41 - QD1 LEU 104 6.38 +/- 0.86 0.157% * 0.1945% (0.19 10.00 0.02 0.02) = 0.000% T QG2 VAL 18 - QD1 LEU 63 5.76 +/- 0.59 0.260% * 0.1025% (0.10 10.00 0.02 0.02) = 0.000% QD1 ILE 19 - QD1 LEU 73 4.94 +/- 0.35 0.561% * 0.0175% (0.17 1.00 0.02 4.46) = 0.000% QD1 LEU 98 - QD1 LEU 104 6.14 +/- 0.71 0.207% * 0.0303% (0.30 1.00 0.02 4.54) = 0.000% T QG2 VAL 18 - QD1 LEU 73 7.32 +/- 0.31 0.051% * 0.1025% (0.10 10.00 0.02 0.02) = 0.000% T QD2 LEU 104 - QD1 LEU 63 8.68 +/- 0.75 0.021% * 0.1810% (0.18 10.00 0.02 0.02) = 0.000% T QG2 VAL 18 - QD1 LEU 104 11.95 +/- 0.76 0.003% * 0.5565% (0.55 10.00 0.02 0.02) = 0.000% QG1 VAL 43 - QD1 LEU 104 7.92 +/- 0.69 0.038% * 0.0335% (0.33 1.00 0.02 0.02) = 0.000% T QD2 LEU 104 - QD1 LEU 73 10.55 +/- 0.49 0.006% * 0.1810% (0.18 10.00 0.02 0.02) = 0.000% T QG1 VAL 41 - QD1 LEU 63 8.18 +/- 0.28 0.025% * 0.0358% (0.04 10.00 0.02 0.02) = 0.000% QG1 VAL 43 - QD1 LEU 63 6.34 +/- 0.30 0.118% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% QD1 LEU 98 - QD1 LEU 73 6.61 +/- 0.49 0.101% * 0.0056% (0.05 1.00 0.02 0.02) = 0.000% QD1 LEU 98 - QD1 LEU 63 7.75 +/- 1.06 0.051% * 0.0056% (0.05 1.00 0.02 0.02) = 0.000% QG2 THR 46 - QD1 LEU 63 9.13 +/- 0.60 0.014% * 0.0124% (0.12 1.00 0.02 0.02) = 0.000% QG2 THR 46 - QD1 LEU 73 9.33 +/- 0.21 0.011% * 0.0124% (0.12 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - QD1 LEU 63 10.39 +/- 1.10 0.008% * 0.0175% (0.17 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - QD1 LEU 104 13.71 +/- 1.03 0.001% * 0.0949% (0.93 1.00 0.02 0.02) = 0.000% QG2 THR 46 - QD1 LEU 104 15.63 +/- 0.73 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 = 6.04, residual support = 219.6: * T HA LEU 104 - QD2 LEU 104 2.14 +/- 0.32 99.939% * 99.4871% (1.00 10.00 6.04 219.55) = 100.000% kept T HA LEU 104 - QG1 VAL 41 9.01 +/- 0.57 0.026% * 0.0534% (0.05 10.00 0.02 0.02) = 0.000% HA GLU- 14 - QG2 VAL 18 10.08 +/- 0.55 0.016% * 0.0117% (0.12 1.00 0.02 0.02) = 0.000% HA TRP 87 - QD2 LEU 104 12.30 +/- 0.71 0.004% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% T HA LEU 104 - QG2 VAL 18 15.81 +/- 0.69 0.001% * 0.1529% (0.15 10.00 0.02 0.02) = 0.000% HA ASP- 86 - QD2 LEU 104 14.83 +/- 0.76 0.001% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QD2 LEU 104 20.93 +/- 0.94 0.000% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HA TRP 87 - QG1 VAL 41 11.92 +/- 0.45 0.005% * 0.0024% (0.02 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QG1 VAL 41 13.11 +/- 0.58 0.003% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% HA ALA 12 - QG2 VAL 18 15.31 +/- 0.61 0.001% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QG1 VAL 41 14.61 +/- 1.01 0.002% * 0.0041% (0.04 1.00 0.02 0.02) = 0.000% HA TRP 87 - QG2 VAL 18 16.02 +/- 0.45 0.001% * 0.0069% (0.07 1.00 0.02 0.02) = 0.000% HA ALA 12 - QD2 LEU 104 23.86 +/- 2.18 0.000% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QG2 VAL 18 17.75 +/- 0.46 0.000% * 0.0105% (0.11 1.00 0.02 0.02) = 0.000% HA ALA 12 - QG1 VAL 41 17.50 +/- 2.18 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 = 6.26, residual support = 219.6: * O T HB2 LEU 104 - QD2 LEU 104 3.07 +/- 0.21 97.639% * 99.4846% (0.87 10.00 6.26 219.55) = 100.000% kept T HB2 LEU 104 - QG1 VAL 41 7.84 +/- 0.52 0.431% * 0.0534% (0.05 10.00 0.02 0.02) = 0.000% QG2 VAL 108 - QD2 LEU 104 10.28 +/- 0.30 0.072% * 0.1107% (0.97 1.00 0.02 0.02) = 0.000% HG LEU 63 - QG2 VAL 18 7.02 +/- 0.89 1.236% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - QG2 VAL 18 8.02 +/- 0.49 0.360% * 0.0100% (0.09 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - QD2 LEU 104 11.58 +/- 0.54 0.037% * 0.0649% (0.57 1.00 0.02 0.02) = 0.000% T HB2 LEU 104 - QG2 VAL 18 13.49 +/- 0.70 0.015% * 0.1529% (0.13 10.00 0.02 0.02) = 0.000% HG LEU 63 - QD2 LEU 104 11.37 +/- 0.81 0.041% * 0.0201% (0.18 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - QG2 VAL 18 12.01 +/- 0.73 0.032% * 0.0170% (0.15 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - QG1 VAL 41 11.61 +/- 0.67 0.040% * 0.0059% (0.05 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD2 LEU 104 18.77 +/- 0.55 0.002% * 0.0603% (0.53 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - QG1 VAL 41 12.23 +/- 0.60 0.028% * 0.0035% (0.03 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QG2 VAL 18 14.66 +/- 0.93 0.009% * 0.0093% (0.08 1.00 0.02 0.02) = 0.000% HG LEU 63 - QG1 VAL 41 10.91 +/- 0.63 0.055% * 0.0011% (0.01 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QG1 VAL 41 20.24 +/- 0.60 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 = 0.466, support = 4.75, residual support = 152.1: * O T HB3 LEU 104 - QD2 LEU 104 2.67 +/- 0.28 16.299% * 83.3286% (0.76 10.00 5.49 219.55) = 52.455% kept O T QG1 VAL 18 - QG2 VAL 18 1.99 +/- 0.08 81.925% * 15.0261% (0.14 10.00 3.94 77.65) = 47.544% kept QD1 LEU 71 - QG1 VAL 41 4.54 +/- 0.68 1.237% * 0.0058% (0.05 1.00 0.02 2.75) = 0.000% QG1 VAL 70 - QD2 LEU 104 7.76 +/- 0.65 0.027% * 0.1052% (0.97 1.00 0.02 0.02) = 0.000% T QG1 VAL 18 - QD2 LEU 104 11.97 +/- 0.46 0.002% * 0.9779% (0.90 10.00 0.02 0.02) = 0.000% HB3 LEU 63 - QG2 VAL 18 5.84 +/- 0.86 0.190% * 0.0069% (0.06 1.00 0.02 0.02) = 0.000% T QG1 VAL 18 - QG1 VAL 41 7.80 +/- 0.31 0.024% * 0.0525% (0.05 10.00 0.02 0.02) = 0.000% QG1 VAL 70 - QG2 VAL 18 7.56 +/- 1.22 0.069% * 0.0162% (0.15 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - QG1 VAL 41 5.85 +/- 0.42 0.148% * 0.0057% (0.05 1.00 0.02 2.72) = 0.000% QD1 LEU 71 - QG2 VAL 18 7.81 +/- 1.01 0.036% * 0.0166% (0.15 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD2 LEU 104 10.14 +/- 0.71 0.005% * 0.1081% (0.99 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD2 LEU 104 10.45 +/- 0.84 0.005% * 0.1081% (0.99 1.00 0.02 0.02) = 0.000% T HB3 LEU 104 - QG1 VAL 41 8.92 +/- 0.52 0.011% * 0.0448% (0.04 10.00 0.02 0.02) = 0.000% HB3 LEU 63 - QD2 LEU 104 11.00 +/- 0.88 0.003% * 0.0448% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QG2 VAL 18 9.61 +/- 0.66 0.007% * 0.0166% (0.15 1.00 0.02 0.02) = 0.000% T HB3 LEU 104 - QG2 VAL 18 14.76 +/- 0.70 0.001% * 0.1280% (0.12 10.00 0.02 0.02) = 0.000% HB3 LEU 63 - QG1 VAL 41 9.51 +/- 0.60 0.008% * 0.0024% (0.02 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QG1 VAL 41 11.48 +/- 1.00 0.003% * 0.0058% (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 1299 (1.53, 0.73, 22.45 ppm): 27 chemical-shift based assignments, quality = 1.0, support = 6.03, residual support = 219.6: * O T HG LEU 104 - QD2 LEU 104 2.12 +/- 0.01 96.165% * 99.2236% (1.00 10.00 6.03 219.55) = 100.000% kept HG2 LYS+ 65 - QG2 VAL 18 4.41 +/- 1.17 2.885% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QG2 VAL 18 5.27 +/- 0.54 0.509% * 0.0147% (0.15 1.00 0.02 0.99) = 0.000% T HG LEU 104 - QG1 VAL 41 6.62 +/- 0.65 0.123% * 0.0533% (0.05 10.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QD2 LEU 104 7.66 +/- 0.67 0.051% * 0.0992% (1.00 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QD2 LEU 104 8.39 +/- 0.97 0.034% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - QG2 VAL 18 8.32 +/- 0.85 0.034% * 0.0105% (0.11 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - QG1 VAL 41 6.81 +/- 1.08 0.139% * 0.0020% (0.02 1.00 0.02 0.02) = 0.000% T HG LEU 104 - QG2 VAL 18 13.85 +/- 0.79 0.001% * 0.1525% (0.15 10.00 0.02 0.02) = 0.000% QD LYS+ 66 - QD2 LEU 104 13.74 +/- 0.92 0.001% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD2 LEU 104 14.96 +/- 0.36 0.001% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QG2 VAL 18 9.05 +/- 0.38 0.017% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - QD2 LEU 104 14.40 +/- 1.15 0.001% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD2 LEU 104 16.96 +/- 0.90 0.000% * 0.0958% (0.97 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - QG2 VAL 18 11.72 +/- 0.82 0.004% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QG2 VAL 18 14.01 +/- 0.83 0.001% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QG1 VAL 41 9.10 +/- 0.41 0.016% * 0.0011% (0.01 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QG1 VAL 41 12.18 +/- 0.92 0.003% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QD2 LEU 104 15.11 +/- 0.55 0.001% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QG2 VAL 18 15.39 +/- 0.42 0.001% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QG1 VAL 41 12.93 +/- 0.55 0.002% * 0.0051% (0.05 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QG2 VAL 18 13.46 +/- 1.77 0.002% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD2 LEU 104 17.07 +/- 0.78 0.000% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - QG1 VAL 41 13.27 +/- 0.58 0.002% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QG1 VAL 41 12.38 +/- 1.75 0.004% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QG1 VAL 41 13.90 +/- 0.85 0.001% * 0.0013% (0.01 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QG1 VAL 41 17.57 +/- 0.43 0.000% * 0.0052% (0.05 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 = 5.53, residual support = 219.6: * O T QD1 LEU 104 - QD2 LEU 104 2.09 +/- 0.04 98.374% * 98.4528% (0.97 10.00 5.53 219.55) = 99.999% kept T QD1 LEU 73 - QG1 VAL 41 4.59 +/- 0.34 0.991% * 0.0225% (0.02 10.00 0.02 0.35) = 0.000% T QD1 LEU 63 - QG2 VAL 18 5.76 +/- 0.59 0.280% * 0.0644% (0.06 10.00 0.02 0.02) = 0.000% T QD1 LEU 63 - QD2 LEU 104 8.68 +/- 0.75 0.023% * 0.4194% (0.41 10.00 0.02 0.02) = 0.000% T QD1 LEU 104 - QG1 VAL 41 6.38 +/- 0.86 0.174% * 0.0529% (0.05 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - QG2 VAL 18 7.32 +/- 0.31 0.055% * 0.0644% (0.06 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - QD2 LEU 104 10.55 +/- 0.49 0.006% * 0.4194% (0.41 10.00 0.02 0.02) = 0.000% T QD1 LEU 63 - QG1 VAL 41 8.18 +/- 0.28 0.028% * 0.0225% (0.02 10.00 0.02 0.02) = 0.000% T QD1 LEU 104 - QG2 VAL 18 11.95 +/- 0.76 0.003% * 0.1513% (0.15 10.00 0.02 0.02) = 0.000% QG1 VAL 83 - QD2 LEU 104 12.74 +/- 0.81 0.002% * 0.0885% (0.87 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - QD2 LEU 104 12.46 +/- 0.54 0.002% * 0.0780% (0.76 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - QG2 VAL 18 9.58 +/- 0.55 0.011% * 0.0120% (0.12 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - QG1 VAL 41 8.79 +/- 0.67 0.020% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - QD2 LEU 104 15.04 +/- 0.86 0.001% * 0.0817% (0.80 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - QG2 VAL 18 11.22 +/- 0.75 0.005% * 0.0126% (0.12 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - QG2 VAL 18 11.41 +/- 0.60 0.004% * 0.0136% (0.13 1.00 0.02 0.02) = 0.000% QG2 ILE 89 - QD2 LEU 104 12.74 +/- 0.53 0.002% * 0.0254% (0.25 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - QG1 VAL 41 10.39 +/- 0.68 0.007% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% QG2 ILE 89 - QG2 VAL 18 10.29 +/- 0.46 0.007% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% QG2 ILE 89 - QG1 VAL 41 11.17 +/- 0.27 0.004% * 0.0014% (0.01 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - QG1 VAL 41 13.65 +/- 0.44 0.001% * 0.0042% (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 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 = 3.11, residual support = 41.4: * O T HB2 ASP- 105 - HA ASP- 105 2.74 +/- 0.04 99.888% * 99.5527% (0.95 10.00 3.11 41.40) = 100.000% kept HB2 MET 96 - HA ASP- 105 9.09 +/- 0.35 0.077% * 0.0638% (0.61 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA ASP- 105 14.26 +/- 0.31 0.005% * 0.1032% (0.98 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA ASP- 105 11.20 +/- 0.43 0.023% * 0.0184% (0.18 1.00 0.02 0.02) = 0.000% HB VAL 70 - HA ASP- 105 14.47 +/- 0.46 0.005% * 0.0234% (0.22 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA ASP- 105 17.92 +/- 0.95 0.001% * 0.0638% (0.61 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA ASP- 105 22.24 +/- 0.43 0.000% * 0.1050% (1.00 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA ASP- 105 23.99 +/- 0.44 0.000% * 0.0512% (0.49 1.00 0.02 0.02) = 0.000% QG GLN 17 - HA ASP- 105 20.51 +/- 0.58 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 = 3.11, residual support = 41.4: * O T HA ASP- 105 - HB2 ASP- 105 2.74 +/- 0.04 99.999% * 99.7814% (0.95 10.00 3.11 41.40) = 100.000% kept HA LEU 80 - HB2 ASP- 105 22.51 +/- 0.64 0.000% * 0.0763% (0.72 1.00 0.02 0.02) = 0.000% HB THR 23 - HB2 ASP- 105 25.62 +/- 0.45 0.000% * 0.0895% (0.85 1.00 0.02 0.02) = 0.000% HA THR 23 - HB2 ASP- 105 24.43 +/- 0.40 0.000% * 0.0374% (0.36 1.00 0.02 0.02) = 0.000% HA ASP- 78 - HB2 ASP- 105 23.80 +/- 0.27 0.000% * 0.0154% (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 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 = 135.6: * O T QB LYS+ 106 - HA LYS+ 106 2.25 +/- 0.14 98.948% * 99.1664% (1.00 10.00 6.31 135.58) = 99.999% kept HB3 ASP- 105 - HA LYS+ 106 4.88 +/- 0.09 0.982% * 0.0860% (0.87 1.00 0.02 19.29) = 0.001% HB ILE 103 - HA LYS+ 106 7.97 +/- 0.39 0.056% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA LYS+ 106 11.62 +/- 0.65 0.006% * 0.0758% (0.76 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA LYS+ 106 15.12 +/- 0.43 0.001% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA LYS+ 106 12.78 +/- 0.56 0.003% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA LYS+ 106 17.35 +/- 0.36 0.000% * 0.0989% (1.00 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA LYS+ 106 17.86 +/- 0.26 0.000% * 0.0938% (0.95 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA LYS+ 106 18.59 +/- 0.79 0.000% * 0.0828% (0.84 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA LYS+ 106 18.83 +/- 1.83 0.000% * 0.0758% (0.76 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA LYS+ 106 16.79 +/- 0.39 0.001% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA LYS+ 106 18.34 +/- 0.44 0.000% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA LYS+ 106 15.21 +/- 0.39 0.001% * 0.0153% (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 1309 (1.56, 5.63, 56.31 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.01, residual support = 135.6: * O T HG2 LYS+ 106 - HA LYS+ 106 3.44 +/- 0.65 99.559% * 98.2431% (1.00 10.00 5.01 135.58) = 100.000% kept T QG LYS+ 81 - HA LYS+ 106 17.54 +/- 0.45 0.009% * 0.9737% (0.99 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 106 9.25 +/- 0.36 0.392% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - HA LYS+ 106 19.62 +/- 1.44 0.005% * 0.7508% (0.76 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HA LYS+ 106 13.90 +/- 0.74 0.036% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.06 A, kept. Peak 1310 (1.70, 5.63, 56.31 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.8, residual support = 135.6: * T QD LYS+ 106 - HA LYS+ 106 3.98 +/- 0.30 97.485% * 98.5750% (1.00 10.00 4.80 135.58) = 99.996% kept T QD LYS+ 99 - HA LYS+ 106 10.81 +/- 0.33 0.270% * 0.9836% (1.00 10.00 0.02 0.02) = 0.003% QG1 ILE 56 - HA LYS+ 106 8.41 +/- 0.62 1.289% * 0.0480% (0.49 1.00 0.02 0.02) = 0.001% HB3 MET 92 - HA LYS+ 106 11.84 +/- 0.77 0.154% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HA LYS+ 106 10.97 +/- 0.54 0.247% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HA LYS+ 106 12.91 +/- 0.49 0.095% * 0.0932% (0.95 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HA LYS+ 106 12.58 +/- 0.55 0.110% * 0.0716% (0.73 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 106 12.37 +/- 0.22 0.116% * 0.0405% (0.41 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HA LYS+ 106 11.97 +/- 1.25 0.191% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA LYS+ 106 14.65 +/- 0.44 0.043% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.02 A, kept. Peak 1311 (2.98, 5.63, 56.31 ppm): 5 chemical-shift based assignments, quality = 0.951, support = 4.78, residual support = 113.3: * T QE LYS+ 106 - HA LYS+ 106 4.37 +/- 0.31 37.408% * 88.3612% (1.00 10.00 5.04 135.58) = 82.199% kept HB2 PHE 97 - HA LYS+ 106 3.98 +/- 0.33 62.339% * 11.4826% (0.73 1.00 3.58 10.68) = 17.801% kept HB3 PHE 60 - HA LYS+ 106 10.26 +/- 0.53 0.234% * 0.0836% (0.95 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HA LYS+ 106 16.63 +/- 0.38 0.012% * 0.0607% (0.69 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HA LYS+ 106 18.38 +/- 0.78 0.007% * 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 = 135.6: * O T HA LYS+ 106 - QB LYS+ 106 2.25 +/- 0.14 100.000% *100.0000% (1.00 10.00 6.31 135.58) = 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 = 135.6: * O T HG2 LYS+ 106 - QB LYS+ 106 2.31 +/- 0.09 99.951% * 98.2431% (1.00 10.00 5.30 135.58) = 100.000% kept T QG LYS+ 81 - QB LYS+ 106 14.97 +/- 0.62 0.001% * 0.9737% (0.99 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QB LYS+ 106 8.46 +/- 0.37 0.044% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QB LYS+ 106 18.37 +/- 1.33 0.000% * 0.7508% (0.76 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QB LYS+ 106 13.29 +/- 0.74 0.003% * 0.0172% (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 1316 (1.70, 1.87, 37.27 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.07, residual support = 135.6: * O T QD LYS+ 106 - QB LYS+ 106 2.35 +/- 0.14 99.852% * 97.1433% (1.00 10.00 5.07 135.58) = 100.000% kept T QG1 ILE 56 - QB LYS+ 106 8.40 +/- 0.60 0.057% * 0.4728% (0.49 10.00 0.02 0.02) = 0.000% T QD LYS+ 99 - QB LYS+ 106 10.78 +/- 0.34 0.011% * 0.9693% (1.00 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QB LYS+ 106 11.28 +/- 0.50 0.009% * 0.7054% (0.73 10.00 0.02 0.02) = 0.000% HB3 MET 92 - QB LYS+ 106 9.92 +/- 0.84 0.020% * 0.0811% (0.84 1.00 0.02 0.02) = 0.000% T HB2 LEU 123 - QB LYS+ 106 15.06 +/- 0.40 0.002% * 0.4355% (0.45 10.00 0.02 0.02) = 0.000% QD LYS+ 102 - QB LYS+ 106 10.42 +/- 1.24 0.023% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QB LYS+ 106 12.20 +/- 0.68 0.006% * 0.0919% (0.95 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QB LYS+ 106 10.75 +/- 0.48 0.012% * 0.0365% (0.38 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QB LYS+ 106 11.22 +/- 0.31 0.009% * 0.0399% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.66 A violated in 0 structures by 0.00 A, kept. Peak 1317 (2.98, 1.87, 37.27 ppm): 5 chemical-shift based assignments, quality = 0.997, support = 5.27, residual support = 134.0: * T QE LYS+ 106 - QB LYS+ 106 2.37 +/- 0.52 97.448% * 67.2223% (1.00 10.00 5.32 135.58) = 98.759% kept T HB2 PHE 97 - QB LYS+ 106 5.09 +/- 0.39 2.520% * 32.6589% (0.73 10.00 1.34 10.68) = 1.241% kept HB3 PHE 60 - QB LYS+ 106 10.54 +/- 0.54 0.027% * 0.0636% (0.95 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - QB LYS+ 106 14.80 +/- 0.57 0.004% * 0.0462% (0.69 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - QB LYS+ 106 16.69 +/- 0.72 0.002% * 0.0091% (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 = 5.01, residual support = 135.6: * O T HA LYS+ 106 - HG2 LYS+ 106 3.44 +/- 0.65 99.987% * 99.1803% (1.00 10.00 5.01 135.58) = 100.000% kept T HA LYS+ 106 - HG2 LYS+ 33 19.62 +/- 1.44 0.005% * 0.6015% (0.61 10.00 0.02 0.02) = 0.000% T HA LYS+ 106 - QG LYS+ 81 17.54 +/- 0.45 0.009% * 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 = 0.713, support = 5.28, residual support = 136.9: * O T QB LYS+ 106 - HG2 LYS+ 106 2.31 +/- 0.09 25.093% * 54.3218% (1.00 10.00 5.30 135.58) = 47.905% kept O T QB LYS+ 33 - HG2 LYS+ 33 2.23 +/- 0.02 30.803% * 31.1646% (0.57 10.00 5.66 158.74) = 33.737% kept O T QB LYS+ 81 - QG LYS+ 81 2.10 +/- 0.02 43.800% * 11.9258% (0.22 10.00 4.54 100.29) = 18.358% kept HB ILE 103 - HG2 LYS+ 106 6.27 +/- 0.81 0.084% * 0.0435% (0.80 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 106 6.44 +/- 0.36 0.057% * 0.0471% (0.87 1.00 0.02 19.29) = 0.000% HB3 GLN 30 - HG2 LYS+ 33 6.01 +/- 0.34 0.086% * 0.0135% (0.25 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QG LYS+ 81 6.67 +/- 1.35 0.069% * 0.0117% (0.22 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 LYS+ 106 16.98 +/- 0.87 0.000% * 0.5420% (1.00 10.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HG2 LYS+ 106 18.57 +/- 1.27 0.000% * 0.5139% (0.95 10.00 0.02 0.02) = 0.000% T QB LYS+ 106 - QG LYS+ 81 14.97 +/- 0.62 0.000% * 0.1195% (0.22 10.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 LYS+ 33 11.72 +/- 1.22 0.002% * 0.0200% (0.37 1.00 0.02 0.02) = 0.000% T QB LYS+ 106 - HG2 LYS+ 33 18.37 +/- 1.33 0.000% * 0.3294% (0.61 10.00 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 106 14.02 +/- 0.97 0.001% * 0.0415% (0.76 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 106 14.69 +/- 0.75 0.000% * 0.0532% (0.98 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 LYS+ 33 20.24 +/- 0.56 0.000% * 0.3287% (0.61 10.00 0.02 0.02) = 0.000% T QB LYS+ 33 - QG LYS+ 81 17.86 +/- 0.64 0.000% * 0.1131% (0.21 10.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 106 13.46 +/- 0.87 0.001% * 0.0151% (0.28 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 33 16.09 +/- 1.29 0.000% * 0.0252% (0.46 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 LYS+ 106 17.52 +/- 1.61 0.000% * 0.0223% (0.41 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG2 LYS+ 33 17.98 +/- 1.34 0.000% * 0.0264% (0.49 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 LYS+ 106 18.57 +/- 1.15 0.000% * 0.0329% (0.61 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QG LYS+ 81 13.27 +/- 0.87 0.001% * 0.0033% (0.06 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 106 20.78 +/- 0.89 0.000% * 0.0454% (0.84 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 106 21.23 +/- 1.93 0.000% * 0.0415% (0.76 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QG LYS+ 81 14.57 +/- 0.53 0.000% * 0.0049% (0.09 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 33 19.98 +/- 1.61 0.000% * 0.0286% (0.53 1.00 0.02 0.02) = 0.000% HB ILE 56 - QG LYS+ 81 17.39 +/- 0.75 0.000% * 0.0091% (0.17 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG LYS+ 81 18.33 +/- 0.98 0.000% * 0.0100% (0.18 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 106 18.24 +/- 0.75 0.000% * 0.0084% (0.15 1.00 0.02 0.02) = 0.000% HB ILE 103 - QG LYS+ 81 18.96 +/- 0.71 0.000% * 0.0096% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 33 24.39 +/- 1.34 0.000% * 0.0323% (0.59 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 33 24.98 +/- 1.10 0.000% * 0.0252% (0.46 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QG LYS+ 81 21.57 +/- 0.45 0.000% * 0.0104% (0.19 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 33 28.95 +/- 1.19 0.000% * 0.0275% (0.51 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 33 24.22 +/- 1.15 0.000% * 0.0051% (0.09 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG LYS+ 81 25.73 +/- 0.32 0.000% * 0.0072% (0.13 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 33 27.21 +/- 1.16 0.000% * 0.0092% (0.17 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QG LYS+ 81 27.33 +/- 0.62 0.000% * 0.0091% (0.17 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG LYS+ 81 22.33 +/- 0.40 0.000% * 0.0018% (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 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 = 4.09, residual support = 135.6: * O T QD LYS+ 106 - HG2 LYS+ 106 2.36 +/- 0.11 99.886% * 96.6493% (1.00 10.00 4.09 135.58) = 100.000% kept T QD LYS+ 99 - HG2 LYS+ 106 11.52 +/- 0.58 0.008% * 0.9643% (1.00 10.00 0.02 0.02) = 0.000% T QD LYS+ 99 - HG2 LYS+ 33 14.11 +/- 1.32 0.003% * 0.5849% (0.61 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 LYS+ 33 9.62 +/- 0.74 0.027% * 0.0554% (0.57 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - HG2 LYS+ 106 10.69 +/- 0.92 0.014% * 0.0470% (0.49 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HG2 LYS+ 106 10.63 +/- 1.54 0.024% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 106 12.70 +/- 1.12 0.005% * 0.0807% (0.84 1.00 0.02 0.02) = 0.000% T QD LYS+ 106 - HG2 LYS+ 33 18.53 +/- 1.78 0.001% * 0.5862% (0.61 10.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG2 LYS+ 106 11.38 +/- 0.75 0.008% * 0.0363% (0.38 1.00 0.02 0.02) = 0.000% T QD LYS+ 106 - QG LYS+ 81 15.59 +/- 1.13 0.001% * 0.2127% (0.22 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 LYS+ 106 14.19 +/- 1.52 0.003% * 0.0914% (0.95 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HG2 LYS+ 106 13.82 +/- 1.03 0.003% * 0.0702% (0.73 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 106 14.16 +/- 0.57 0.002% * 0.0397% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QG LYS+ 81 12.98 +/- 0.31 0.004% * 0.0201% (0.21 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QG LYS+ 81 13.50 +/- 1.01 0.004% * 0.0178% (0.18 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG2 LYS+ 33 14.91 +/- 1.45 0.002% * 0.0220% (0.23 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 106 17.05 +/- 0.74 0.001% * 0.0433% (0.45 1.00 0.02 0.02) = 0.000% T QD LYS+ 99 - QG LYS+ 81 22.21 +/- 0.41 0.000% * 0.2122% (0.22 10.00 0.02 0.02) = 0.000% QD LYS+ 102 - HG2 LYS+ 33 15.95 +/- 1.28 0.001% * 0.0146% (0.15 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QG LYS+ 81 15.12 +/- 0.54 0.002% * 0.0087% (0.09 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - QG LYS+ 81 15.73 +/- 0.37 0.001% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - HG2 LYS+ 33 21.04 +/- 1.18 0.000% * 0.0285% (0.30 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 33 23.47 +/- 1.92 0.000% * 0.0263% (0.27 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 33 26.53 +/- 1.11 0.000% * 0.0490% (0.51 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - QG LYS+ 81 22.63 +/- 0.74 0.000% * 0.0154% (0.16 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QG LYS+ 81 20.27 +/- 1.31 0.000% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 33 25.90 +/- 1.27 0.000% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QG LYS+ 81 23.13 +/- 0.56 0.000% * 0.0080% (0.08 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HG2 LYS+ 33 31.00 +/- 1.60 0.000% * 0.0426% (0.44 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QG LYS+ 81 28.45 +/- 0.70 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 = 4.33, residual support = 135.6: * O T QE LYS+ 106 - HG2 LYS+ 106 2.58 +/- 0.36 97.522% * 98.7341% (1.00 10.00 4.33 135.58) = 99.998% kept HB2 PHE 97 - HG2 LYS+ 106 5.71 +/- 0.74 2.263% * 0.0717% (0.73 1.00 0.02 10.68) = 0.002% HB3 PHE 60 - HG2 LYS+ 106 12.97 +/- 1.21 0.013% * 0.0934% (0.95 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG2 LYS+ 33 8.14 +/- 0.60 0.127% * 0.0081% (0.08 1.00 0.02 0.65) = 0.000% HB3 TRP 27 - QG LYS+ 81 9.69 +/- 0.32 0.046% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HG2 LYS+ 33 11.48 +/- 0.33 0.016% * 0.0411% (0.42 1.00 0.02 0.02) = 0.000% T QE LYS+ 106 - QG LYS+ 81 15.41 +/- 1.51 0.003% * 0.2172% (0.22 10.00 0.02 0.02) = 0.000% T QE LYS+ 106 - HG2 LYS+ 33 19.62 +/- 1.36 0.001% * 0.5988% (0.61 10.00 0.02 0.02) = 0.000% HB3 TRP 27 - HG2 LYS+ 106 16.96 +/- 1.35 0.002% * 0.0678% (0.69 1.00 0.02 0.02) = 0.000% HB2 PHE 97 - HG2 LYS+ 33 17.11 +/- 1.55 0.002% * 0.0435% (0.44 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HG2 LYS+ 33 17.90 +/- 1.03 0.001% * 0.0566% (0.57 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - QG LYS+ 81 15.69 +/- 0.40 0.002% * 0.0206% (0.21 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG2 LYS+ 106 18.19 +/- 1.44 0.001% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% HB2 PHE 97 - QG LYS+ 81 19.28 +/- 0.45 0.001% * 0.0158% (0.16 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - QG LYS+ 81 20.59 +/- 0.66 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 = 135.6: * T HA LYS+ 106 - QD LYS+ 106 3.98 +/- 0.30 99.723% * 99.1942% (0.99 10.00 4.80 135.58) = 99.998% kept T HA LYS+ 106 - QD LYS+ 99 10.81 +/- 0.33 0.277% * 0.8058% (0.81 10.00 0.02 0.02) = 0.002% Distance limit 4.78 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 = 135.6: * O T QB LYS+ 106 - QD LYS+ 106 2.35 +/- 0.14 97.301% * 96.5416% (0.99 10.00 5.07 135.58) = 99.998% kept HB ILE 103 - QD LYS+ 106 5.12 +/- 1.02 2.076% * 0.0773% (0.79 1.00 0.02 0.02) = 0.002% HB3 ASP- 105 - QD LYS+ 106 6.43 +/- 0.62 0.357% * 0.0837% (0.86 1.00 0.02 19.29) = 0.000% T QB LYS+ 106 - QD LYS+ 99 10.78 +/- 0.34 0.011% * 0.7842% (0.81 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QD LYS+ 99 7.70 +/- 0.35 0.085% * 0.0680% (0.70 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QD LYS+ 99 7.54 +/- 0.54 0.104% * 0.0476% (0.49 1.00 0.02 0.02) = 0.000% T HB ILE 56 - QD LYS+ 106 13.24 +/- 0.87 0.004% * 0.7378% (0.76 10.00 0.02 0.02) = 0.000% HB ILE 103 - QD LYS+ 99 9.27 +/- 0.30 0.028% * 0.0628% (0.64 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QD LYS+ 99 11.79 +/- 2.08 0.013% * 0.0599% (0.62 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD LYS+ 106 13.07 +/- 1.06 0.004% * 0.0946% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QD LYS+ 99 12.70 +/- 0.59 0.004% * 0.0742% (0.76 1.00 0.02 0.02) = 0.000% T HB ILE 56 - QD LYS+ 99 19.14 +/- 0.66 0.000% * 0.5993% (0.62 10.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD LYS+ 106 15.02 +/- 1.11 0.002% * 0.0963% (0.99 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 106 12.31 +/- 0.97 0.006% * 0.0268% (0.28 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QD LYS+ 106 16.72 +/- 1.14 0.001% * 0.0913% (0.94 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QD LYS+ 106 15.79 +/- 1.49 0.001% * 0.0397% (0.41 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QD LYS+ 106 16.60 +/- 1.06 0.001% * 0.0586% (0.60 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QD LYS+ 99 15.04 +/- 0.58 0.001% * 0.0322% (0.33 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD LYS+ 106 19.21 +/- 0.97 0.000% * 0.0806% (0.83 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QD LYS+ 106 19.63 +/- 1.72 0.000% * 0.0738% (0.76 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD LYS+ 99 22.10 +/- 0.36 0.000% * 0.0782% (0.80 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QD LYS+ 106 17.17 +/- 0.67 0.001% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD LYS+ 99 22.75 +/- 0.51 0.000% * 0.0769% (0.79 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QD LYS+ 99 18.45 +/- 0.71 0.000% * 0.0121% (0.12 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD LYS+ 99 25.00 +/- 0.77 0.000% * 0.0655% (0.67 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 99 22.01 +/- 0.53 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.64 A violated in 0 structures by 0.00 A, kept. Peak 1333 (1.56, 1.70, 30.09 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 4.09, residual support = 135.6: * O T HG2 LYS+ 106 - QD LYS+ 106 2.36 +/- 0.11 99.964% * 96.1045% (0.99 10.00 4.09 135.58) = 100.000% kept T HG2 LYS+ 106 - QD LYS+ 99 11.52 +/- 0.58 0.008% * 0.7807% (0.81 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QD LYS+ 99 14.11 +/- 1.32 0.003% * 0.5966% (0.62 10.00 0.02 0.02) = 0.000% T QG LYS+ 81 - QD LYS+ 106 15.59 +/- 1.13 0.001% * 0.9525% (0.98 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QD LYS+ 106 18.53 +/- 1.78 0.001% * 0.7345% (0.76 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 106 10.19 +/- 1.01 0.020% * 0.0148% (0.15 1.00 0.02 0.02) = 0.000% T QG LYS+ 81 - QD LYS+ 99 22.21 +/- 0.41 0.000% * 0.7738% (0.80 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD LYS+ 106 14.92 +/- 1.10 0.002% * 0.0168% (0.17 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD LYS+ 99 18.21 +/- 0.85 0.001% * 0.0137% (0.14 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 99 17.72 +/- 0.47 0.001% * 0.0120% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.03 A, kept. Peak 1334 (1.70, 1.70, 30.09 ppm): 2 diagonal assignments: * QD LYS+ 106 - QD LYS+ 106 (1.00) kept QD LYS+ 99 - QD LYS+ 99 (0.80) kept Peak 1335 (2.98, 1.70, 30.09 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 3.22, residual support = 135.6: * O T QE LYS+ 106 - QD LYS+ 106 2.10 +/- 0.03 99.685% * 98.7514% (0.99 10.00 3.22 135.58) = 100.000% kept HB2 PHE 97 - QD LYS+ 106 5.83 +/- 0.37 0.239% * 0.0717% (0.72 1.00 0.02 10.68) = 0.000% HB2 PHE 97 - QD LYS+ 99 7.29 +/- 0.49 0.064% * 0.0583% (0.58 1.00 0.02 0.02) = 0.000% T QE LYS+ 106 - QD LYS+ 99 11.58 +/- 1.00 0.004% * 0.8022% (0.81 10.00 0.02 0.02) = 0.000% HB3 PHE 60 - QD LYS+ 106 12.38 +/- 0.73 0.003% * 0.0934% (0.94 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - QD LYS+ 106 15.15 +/- 1.50 0.001% * 0.0678% (0.68 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - QD LYS+ 99 15.24 +/- 0.88 0.001% * 0.0759% (0.76 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - QD LYS+ 99 12.06 +/- 0.61 0.003% * 0.0109% (0.11 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - QD LYS+ 99 17.97 +/- 0.58 0.000% * 0.0551% (0.55 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - QD LYS+ 106 16.09 +/- 1.40 0.001% * 0.0134% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 2.76 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 = 5.04, residual support = 135.6: * T HA LYS+ 106 - QE LYS+ 106 4.37 +/- 0.31 100.000% *100.0000% (1.00 10.00 5.04 135.58) = 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 = 0.996, support = 5.26, residual support = 132.2: * T QB LYS+ 106 - QE LYS+ 106 2.37 +/- 0.52 95.375% * 53.3343% (1.00 10.00 5.32 135.58) = 97.120% kept T HB3 ASP- 105 - QE LYS+ 106 7.01 +/- 1.17 3.260% * 46.2637% (0.87 10.00 3.46 19.29) = 2.879% kept HB ILE 103 - QE LYS+ 106 6.37 +/- 0.96 1.337% * 0.0427% (0.80 1.00 0.02 0.02) = 0.001% HB3 GLN 90 - QE LYS+ 106 12.46 +/- 1.59 0.005% * 0.0523% (0.98 1.00 0.02 0.02) = 0.000% HB ILE 56 - QE LYS+ 106 12.75 +/- 0.94 0.005% * 0.0408% (0.76 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QE LYS+ 106 11.34 +/- 1.41 0.009% * 0.0148% (0.28 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QE LYS+ 106 14.82 +/- 1.45 0.002% * 0.0532% (1.00 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QE LYS+ 106 17.67 +/- 0.84 0.001% * 0.0505% (0.95 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QE LYS+ 106 17.89 +/- 1.23 0.001% * 0.0323% (0.61 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QE LYS+ 106 20.47 +/- 1.94 0.001% * 0.0408% (0.76 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QE LYS+ 106 18.71 +/- 1.18 0.001% * 0.0445% (0.84 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QE LYS+ 106 16.67 +/- 1.14 0.001% * 0.0219% (0.41 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QE LYS+ 106 17.13 +/- 0.53 0.001% * 0.0082% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.03 A, kept. Peak 1339 (1.56, 2.98, 42.19 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.33, residual support = 135.6: * O T HG2 LYS+ 106 - QE LYS+ 106 2.58 +/- 0.36 99.940% * 98.2431% (1.00 10.00 4.33 135.58) = 100.000% kept T QG LYS+ 81 - QE LYS+ 106 15.41 +/- 1.51 0.003% * 0.9737% (0.99 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QE LYS+ 106 9.42 +/- 0.77 0.053% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QE LYS+ 106 19.62 +/- 1.36 0.001% * 0.7508% (0.76 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QE LYS+ 106 15.10 +/- 1.07 0.003% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.03 A, kept. Peak 1340 (1.70, 2.98, 42.19 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 3.22, residual support = 135.6: * O T QD LYS+ 106 - QE LYS+ 106 2.10 +/- 0.03 99.951% * 98.5861% (0.99 10.00 3.22 135.58) = 100.000% kept T QD LYS+ 99 - QE LYS+ 106 11.58 +/- 1.00 0.004% * 0.9925% (1.00 10.00 0.02 0.02) = 0.000% QG1 ILE 56 - QE LYS+ 106 9.92 +/- 0.79 0.010% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QE LYS+ 106 10.75 +/- 1.48 0.007% * 0.0760% (0.76 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QE LYS+ 106 10.19 +/- 1.56 0.015% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - QE LYS+ 106 11.93 +/- 0.89 0.003% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QE LYS+ 106 11.56 +/- 1.11 0.005% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 106 13.72 +/- 1.15 0.002% * 0.0892% (0.90 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 106 12.53 +/- 0.89 0.002% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 106 16.46 +/- 1.23 0.000% * 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 +/- 0.01 99.820% * 99.6302% (0.73 10.00 3.31 55.05) = 100.000% kept QE LYS+ 112 - HA VAL 107 10.16 +/- 0.42 0.069% * 0.0423% (0.31 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HA VAL 107 9.79 +/- 0.41 0.085% * 0.0186% (0.14 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HA VAL 107 12.12 +/- 0.28 0.023% * 0.0423% (0.31 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HA VAL 107 20.43 +/- 0.37 0.001% * 0.1049% (0.76 1.00 0.02 0.02) = 0.000% QG GLN 32 - HA VAL 107 22.85 +/- 0.73 0.001% * 0.1345% (0.98 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HA VAL 107 19.36 +/- 0.51 0.001% * 0.0272% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.46 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 +/- 0.01 99.004% * 99.7511% (0.73 10.00 3.31 55.05) = 100.000% kept HA ALA 110 - HB VAL 107 6.53 +/- 0.23 0.961% * 0.0308% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 91 - HB VAL 107 14.18 +/- 0.46 0.009% * 0.0963% (0.70 1.00 0.02 0.02) = 0.000% HA PRO 52 - HB VAL 107 12.87 +/- 0.40 0.016% * 0.0197% (0.14 1.00 0.02 0.02) = 0.000% HA GLN 90 - HB VAL 107 14.65 +/- 0.29 0.007% * 0.0222% (0.16 1.00 0.02 0.02) = 0.000% HA TRP 27 - HB VAL 107 18.32 +/- 0.28 0.002% * 0.0799% (0.58 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 2.60 +/- 0.36 99.307% * 99.4465% (1.00 10.00 3.30 60.31) = 99.999% kept HB2 PRO 93 - HA VAL 108 6.21 +/- 0.38 0.677% * 0.0796% (0.80 1.00 0.02 0.02) = 0.001% HB ILE 119 - HA VAL 108 12.67 +/- 0.50 0.010% * 0.0918% (0.92 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA VAL 108 13.99 +/- 0.57 0.005% * 0.0986% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA VAL 108 19.99 +/- 0.56 0.001% * 0.0918% (0.92 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA VAL 108 22.74 +/- 0.21 0.000% * 0.0863% (0.87 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA VAL 108 21.87 +/- 0.65 0.000% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA VAL 108 23.04 +/- 0.51 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HA VAL 108 35.38 +/- 2.54 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.03 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 +/- 0.03 99.977% * 99.8607% (1.00 10.00 3.97 60.31) = 100.000% kept HB3 LEU 63 - HA VAL 108 12.79 +/- 0.44 0.007% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% QD1 LEU 40 - HA VAL 108 13.22 +/- 0.33 0.006% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HA VAL 108 12.37 +/- 0.28 0.008% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% QD2 LEU 67 - HA VAL 108 15.91 +/- 0.96 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 2.73 +/- 0.47 99.879% * 99.7938% (1.00 10.00 3.30 60.31) = 100.000% kept QD1 ILE 119 - HA VAL 108 9.83 +/- 0.34 0.071% * 0.0725% (0.73 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HA VAL 108 11.10 +/- 0.89 0.040% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HA VAL 108 13.42 +/- 0.14 0.010% * 0.0963% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.18 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 2.60 +/- 0.36 98.740% * 99.8175% (1.00 10.00 3.30 60.31) = 100.000% kept HA1 GLY 109 - HB VAL 108 5.67 +/- 0.08 1.245% * 0.0308% (0.31 1.00 0.02 7.68) = 0.000% HA ALA 47 - HB VAL 108 12.72 +/- 1.41 0.008% * 0.0978% (0.98 1.00 0.02 0.02) = 0.000% HA CYS 50 - HB VAL 108 13.37 +/- 0.95 0.006% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HA TRP 49 - HB VAL 108 17.69 +/- 0.96 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 HB3 LEU 63 - HB VAL 108 13.95 +/- 0.82 0.001% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% QD1 LEU 40 - HB VAL 108 13.41 +/- 0.47 0.002% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HB VAL 108 13.29 +/- 0.77 0.002% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% QD2 LEU 67 - HB VAL 108 16.72 +/- 1.21 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 99.991% * 99.1471% (1.00 10.00 3.00 60.31) = 100.000% kept T QD1 ILE 119 - HB VAL 108 11.36 +/- 0.44 0.005% * 0.7200% (0.73 10.00 0.02 0.02) = 0.000% HB2 LEU 104 - HB VAL 108 12.86 +/- 0.15 0.002% * 0.0957% (0.97 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB VAL 108 13.25 +/- 0.77 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 = 0.992, support = 3.96, residual support = 59.7: * O T HA VAL 108 - QG1 VAL 108 2.59 +/- 0.03 80.656% * 95.2160% (1.00 10.00 3.97 60.31) = 98.848% kept HA1 GLY 109 - QG1 VAL 108 3.28 +/- 0.05 19.288% * 4.6394% (0.31 1.00 3.16 7.68) = 1.152% kept HA ALA 47 - QG1 VAL 108 9.81 +/- 0.79 0.032% * 0.0933% (0.98 1.00 0.02 0.02) = 0.000% HA CYS 50 - QG1 VAL 108 10.38 +/- 0.49 0.020% * 0.0325% (0.34 1.00 0.02 0.02) = 0.000% HA TRP 49 - QG1 VAL 108 13.67 +/- 0.49 0.004% * 0.0188% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 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 99.866% * 99.4465% (1.00 10.00 3.44 60.31) = 100.000% kept HB2 PRO 93 - QG1 VAL 108 6.54 +/- 0.41 0.130% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - QG1 VAL 108 13.09 +/- 0.63 0.002% * 0.0986% (0.99 1.00 0.02 0.02) = 0.000% HB ILE 119 - QG1 VAL 108 13.04 +/- 0.40 0.002% * 0.0918% (0.92 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QG1 VAL 108 17.87 +/- 0.53 0.000% * 0.0918% (0.92 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QG1 VAL 108 20.01 +/- 0.28 0.000% * 0.0863% (0.87 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - QG1 VAL 108 19.36 +/- 0.56 0.000% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QG1 VAL 108 21.61 +/- 0.43 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HG2 MET 11 - QG1 VAL 108 31.45 +/- 2.20 0.000% * 0.0135% (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 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 2.09 +/- 0.04 99.986% * 99.7938% (1.00 10.00 3.44 60.31) = 100.000% kept QD1 ILE 119 - QG1 VAL 108 10.38 +/- 0.28 0.007% * 0.0725% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - QG1 VAL 108 12.58 +/- 0.12 0.002% * 0.0963% (0.97 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QG1 VAL 108 11.09 +/- 0.74 0.005% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 1358 (4.56, 1.03, 20.80 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.3, residual support = 60.3: * O T HA VAL 108 - QG2 VAL 108 2.73 +/- 0.47 96.526% * 99.8175% (1.00 10.00 3.30 60.31) = 99.999% kept HA1 GLY 109 - QG2 VAL 108 5.22 +/- 0.26 3.424% * 0.0308% (0.31 1.00 0.02 7.68) = 0.001% HA ALA 47 - QG2 VAL 108 10.98 +/- 0.97 0.028% * 0.0978% (0.98 1.00 0.02 0.02) = 0.000% HA CYS 50 - QG2 VAL 108 11.63 +/- 0.86 0.018% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HA TRP 49 - QG2 VAL 108 15.24 +/- 0.79 0.004% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.08 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 99.923% * 98.6316% (1.00 10.00 3.00 60.31) = 100.000% kept HB2 PRO 93 - QG2 VAL 108 7.42 +/- 0.78 0.070% * 0.0790% (0.80 1.00 0.02 0.02) = 0.000% T HB ILE 119 - QG2 VAL 108 11.74 +/- 0.37 0.004% * 0.9105% (0.92 10.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - QG2 VAL 108 14.15 +/- 0.61 0.001% * 0.0978% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QG2 VAL 108 16.54 +/- 0.90 0.000% * 0.0910% (0.92 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QG2 VAL 108 17.83 +/- 0.35 0.000% * 0.0856% (0.87 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - QG2 VAL 108 18.20 +/- 1.08 0.000% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QG2 VAL 108 20.08 +/- 0.78 0.000% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HG2 MET 11 - QG2 VAL 108 30.02 +/- 2.60 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 2.09 +/- 0.04 99.985% * 99.8607% (1.00 10.00 3.44 60.31) = 100.000% kept HB3 LEU 63 - QG2 VAL 108 11.58 +/- 0.53 0.004% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% QD1 LEU 40 - QG2 VAL 108 10.95 +/- 0.40 0.005% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - QG2 VAL 108 11.13 +/- 0.81 0.005% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% QD2 LEU 67 - QG2 VAL 108 13.70 +/- 0.63 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 = 9.37: * O T HA2 GLY 109 - HA1 GLY 109 1.75 +/- 0.00 99.998% * 98.9563% (1.00 10.00 2.00 9.37) = 100.000% kept T HB2 TRP 49 - HA1 GLY 109 13.72 +/- 0.67 0.000% * 0.7924% (0.80 10.00 0.02 0.02) = 0.000% HA ALA 84 - HA1 GLY 109 13.48 +/- 0.55 0.001% * 0.0936% (0.95 1.00 0.02 0.02) = 0.000% HA THR 118 - HA1 GLY 109 14.17 +/- 0.32 0.000% * 0.0858% (0.87 1.00 0.02 0.02) = 0.000% HA ILE 119 - HA1 GLY 109 15.65 +/- 0.42 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 = 9.37: * O T HA1 GLY 109 - HA2 GLY 109 1.75 +/- 0.00 99.623% * 97.8789% (1.00 10.00 2.00 9.37) = 100.000% kept HA VAL 108 - HA2 GLY 109 4.44 +/- 0.02 0.375% * 0.0302% (0.31 1.00 0.02 7.68) = 0.000% T HA CYS 50 - HA2 GLY 109 12.12 +/- 0.89 0.001% * 0.9766% (1.00 10.00 0.02 0.02) = 0.000% T HA TRP 49 - HA2 GLY 109 16.04 +/- 0.93 0.000% * 0.9446% (0.97 10.00 0.02 0.02) = 0.000% HA ALA 47 - HA2 GLY 109 12.98 +/- 1.19 0.001% * 0.0402% (0.41 1.00 0.02 0.02) = 0.000% HA LYS+ 102 - HA2 GLY 109 21.03 +/- 0.37 0.000% * 0.0476% (0.49 1.00 0.02 0.02) = 0.000% HA CYS 21 - HA2 GLY 109 23.19 +/- 0.56 0.000% * 0.0818% (0.84 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 2.12 +/- 0.01 99.990% * 97.7122% (1.00 10.00 1.31 9.58) = 100.000% kept T QB ALA 61 - HA ALA 110 10.85 +/- 0.29 0.006% * 1.3807% (0.92 10.00 0.02 0.02) = 0.000% QG LYS+ 66 - HA ALA 110 14.24 +/- 0.80 0.001% * 0.0907% (0.61 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA ALA 110 14.09 +/- 0.76 0.001% * 0.0787% (0.53 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA ALA 110 15.93 +/- 0.34 0.001% * 0.0728% (0.49 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HA ALA 110 18.54 +/- 0.92 0.000% * 0.1198% (0.80 1.00 0.02 0.02) = 0.000% HG LEU 80 - HA ALA 110 19.68 +/- 1.15 0.000% * 0.1492% (1.00 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA ALA 110 19.12 +/- 1.30 0.000% * 0.1027% (0.69 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA ALA 110 16.53 +/- 0.34 0.000% * 0.0373% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 73 - HA ALA 110 18.61 +/- 0.40 0.000% * 0.0615% (0.41 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HA ALA 110 21.82 +/- 0.75 0.000% * 0.1482% (0.99 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA ALA 110 23.49 +/- 1.35 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 2.12 +/- 0.01 99.417% * 98.1992% (1.00 10.00 1.31 9.58) = 99.999% kept HA PHE 55 - QB ALA 110 5.66 +/- 0.91 0.462% * 0.1304% (0.87 1.00 0.02 0.49) = 0.001% T HA ALA 110 - QB ALA 61 10.85 +/- 0.29 0.006% * 1.1123% (0.74 10.00 0.02 0.02) = 0.000% HA VAL 107 - QB ALA 110 7.59 +/- 0.14 0.048% * 0.0464% (0.31 1.00 0.02 0.02) = 0.000% HA PHE 55 - QB ALA 61 8.74 +/- 0.72 0.023% * 0.0965% (0.64 1.00 0.02 0.02) = 0.000% HA GLN 90 - QB ALA 110 10.73 +/- 0.49 0.006% * 0.1473% (0.98 1.00 0.02 0.02) = 0.000% HA ALA 91 - QB ALA 110 8.50 +/- 0.65 0.029% * 0.0297% (0.20 1.00 0.02 0.02) = 0.000% HA VAL 42 - QB ALA 61 10.99 +/- 0.37 0.005% * 0.0309% (0.21 1.00 0.02 0.02) = 0.000% HA GLN 90 - QB ALA 61 15.63 +/- 0.73 0.001% * 0.1090% (0.73 1.00 0.02 0.02) = 0.000% HA VAL 107 - QB ALA 61 13.13 +/- 0.30 0.002% * 0.0343% (0.23 1.00 0.02 0.02) = 0.000% HA VAL 42 - QB ALA 110 13.70 +/- 0.24 0.001% * 0.0418% (0.28 1.00 0.02 0.02) = 0.000% HA ALA 91 - QB ALA 61 16.05 +/- 0.58 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 = 315.1: * O T HB2 LYS+ 111 - HA LYS+ 111 2.64 +/- 0.03 96.796% * 98.9314% (1.00 10.00 7.98 315.08) = 99.998% kept QB GLU- 114 - HA LYS+ 111 4.89 +/- 0.61 3.186% * 0.0560% (0.57 1.00 0.02 5.35) = 0.002% HB ILE 119 - HA LYS+ 111 11.19 +/- 0.43 0.017% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HA LYS+ 111 27.96 +/- 0.66 0.000% * 0.4816% (0.49 10.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA LYS+ 111 23.33 +/- 0.49 0.000% * 0.0981% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA LYS+ 111 24.80 +/- 0.71 0.000% * 0.0858% (0.87 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA LYS+ 111 25.52 +/- 0.72 0.000% * 0.0981% (0.99 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA LYS+ 111 24.06 +/- 0.31 0.000% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA LYS+ 111 24.30 +/- 1.08 0.000% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA LYS+ 111 32.26 +/- 0.35 0.000% * 0.0887% (0.90 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA LYS+ 111 26.05 +/- 0.46 0.000% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA LYS+ 111 27.83 +/- 0.28 0.000% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.40 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 = 315.1: * O T HG2 LYS+ 111 - HA LYS+ 111 3.55 +/- 0.03 99.016% * 99.2615% (1.00 10.00 7.31 315.08) = 100.000% kept HB3 PRO 93 - HA LYS+ 111 7.95 +/- 0.42 0.845% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA LYS+ 111 13.66 +/- 0.46 0.031% * 0.0721% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA LYS+ 111 14.36 +/- 0.62 0.024% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 88 - HA LYS+ 111 14.11 +/- 0.52 0.026% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HA LYS+ 111 13.37 +/- 0.53 0.036% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 111 16.12 +/- 0.34 0.011% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA LYS+ 111 19.13 +/- 0.61 0.004% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 111 19.42 +/- 1.15 0.004% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA LYS+ 111 23.17 +/- 1.07 0.001% * 0.0916% (0.92 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA LYS+ 111 23.82 +/- 0.41 0.001% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HA LYS+ 111 27.10 +/- 0.45 0.001% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA LYS+ 111 31.09 +/- 0.52 0.000% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.11 A, kept. Peak 1373 (1.22, 4.53, 54.74 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 7.31, residual support = 315.1: * O T HG3 LYS+ 111 - HA LYS+ 111 2.31 +/- 0.15 98.448% * 99.3524% (1.00 10.00 7.31 315.08) = 99.999% kept HD2 LYS+ 112 - HA LYS+ 111 6.59 +/- 1.58 1.551% * 0.0373% (0.38 1.00 0.02 26.66) = 0.001% T HG2 LYS+ 74 - HA LYS+ 111 18.16 +/- 0.67 0.000% * 0.3729% (0.38 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - HA LYS+ 111 16.07 +/- 0.62 0.001% * 0.0985% (0.99 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA LYS+ 111 23.36 +/- 0.44 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HA LYS+ 111 24.97 +/- 0.45 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA LYS+ 111 25.95 +/- 0.85 0.000% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA LYS+ 111 25.60 +/- 0.30 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.22 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 = 315.1: * T HD2 LYS+ 111 - HA LYS+ 111 3.03 +/- 0.38 99.344% * 98.3525% (1.00 10.00 6.21 315.08) = 99.999% kept HG3 PRO 93 - HA LYS+ 111 7.80 +/- 0.31 0.425% * 0.0853% (0.87 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HA LYS+ 111 9.21 +/- 0.90 0.192% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HA LYS+ 111 12.73 +/- 0.94 0.028% * 0.0714% (0.73 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HA LYS+ 111 22.25 +/- 1.44 0.001% * 0.6756% (0.69 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 111 18.64 +/- 0.80 0.002% * 0.1518% (0.15 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA LYS+ 111 17.30 +/- 0.46 0.003% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HA LYS+ 111 19.82 +/- 0.41 0.002% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HA LYS+ 111 21.08 +/- 0.44 0.001% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 111 28.16 +/- 0.53 0.000% * 0.3036% (0.31 10.00 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 111 22.02 +/- 0.70 0.001% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.01 A, kept. Peak 1375 (1.64, 4.53, 54.74 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 315.1: * T HD3 LYS+ 111 - HA LYS+ 111 4.03 +/- 0.42 99.506% * 98.5544% (1.00 10.00 6.21 315.08) = 100.000% kept QB ALA 57 - HA LYS+ 111 10.47 +/- 0.45 0.371% * 0.0983% (1.00 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 111 18.64 +/- 0.80 0.012% * 0.2457% (0.25 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA LYS+ 111 13.73 +/- 0.49 0.071% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LYS+ 111 16.68 +/- 0.45 0.022% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HA LYS+ 111 18.29 +/- 0.77 0.013% * 0.0884% (0.90 1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HA LYS+ 111 27.66 +/- 1.27 0.001% * 0.8839% (0.90 10.00 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 111 22.02 +/- 0.70 0.004% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.17 A, kept. Peak 1376 (3.06, 4.53, 54.74 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 315.1: * T QE LYS+ 111 - HA LYS+ 111 2.72 +/- 0.45 99.990% * 99.8490% (1.00 10.00 5.62 315.08) = 100.000% kept HB2 PHE 45 - HA LYS+ 111 13.58 +/- 0.38 0.009% * 0.0945% (0.95 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - HA LYS+ 111 23.16 +/- 0.36 0.000% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.02 A, kept. Peak 1377 (4.53, 2.02, 33.52 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 7.98, residual support = 315.1: * O T HA LYS+ 111 - HB2 LYS+ 111 2.64 +/- 0.03 99.982% * 99.7221% (1.00 10.00 7.98 315.08) = 100.000% kept HA PRO 52 - HB2 LYS+ 111 11.14 +/- 0.43 0.018% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% T HA LYS+ 111 - HG3 GLN 30 27.96 +/- 0.66 0.000% * 0.2004% (0.20 10.00 0.02 0.02) = 0.000% HA PRO 52 - HG3 GLN 30 26.85 +/- 0.76 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 = 315.1: * O T HG2 LYS+ 111 - HB2 LYS+ 111 2.74 +/- 0.07 99.514% * 98.9173% (1.00 10.00 7.31 315.08) = 100.000% kept HB2 LEU 31 - HG3 GLN 30 7.14 +/- 0.29 0.333% * 0.0197% (0.20 1.00 0.02 52.07) = 0.000% HB3 PRO 93 - HB2 LYS+ 111 9.14 +/- 0.41 0.075% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HB2 LYS+ 111 14.28 +/- 0.62 0.005% * 0.0826% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HB2 LYS+ 111 14.15 +/- 0.50 0.005% * 0.0718% (0.73 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 GLN 30 11.60 +/- 0.63 0.018% * 0.0184% (0.19 1.00 0.02 0.02) = 0.000% QB ALA 88 - HB2 LYS+ 111 13.82 +/- 0.54 0.006% * 0.0443% (0.45 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HB2 LYS+ 111 14.20 +/- 0.50 0.005% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG3 GLN 30 13.32 +/- 0.89 0.008% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB2 LYS+ 111 18.01 +/- 0.70 0.001% * 0.0560% (0.57 1.00 0.02 0.02) = 0.000% QB ALA 84 - HB2 LYS+ 111 16.50 +/- 0.35 0.002% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 GLN 30 14.69 +/- 0.77 0.005% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HG3 GLN 30 14.98 +/- 0.41 0.004% * 0.0159% (0.16 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB2 LYS+ 111 18.35 +/- 1.21 0.001% * 0.0443% (0.45 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 GLN 30 16.47 +/- 1.03 0.002% * 0.0166% (0.17 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG3 GLN 30 14.17 +/- 0.43 0.005% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB2 LYS+ 111 22.27 +/- 0.51 0.000% * 0.0887% (0.90 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HG3 GLN 30 17.19 +/- 0.65 0.002% * 0.0178% (0.18 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HB2 LYS+ 111 23.65 +/- 1.09 0.000% * 0.0913% (0.92 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HG3 GLN 30 28.03 +/- 0.69 0.000% * 0.1988% (0.20 10.00 0.02 0.02) = 0.000% QG2 THR 77 - HG3 GLN 30 14.74 +/- 0.61 0.004% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HB2 LYS+ 111 26.53 +/- 0.61 0.000% * 0.0980% (0.99 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG3 GLN 30 18.33 +/- 0.43 0.001% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB2 LYS+ 111 29.81 +/- 0.58 0.000% * 0.0792% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG3 GLN 30 21.87 +/- 1.17 0.000% * 0.0113% (0.11 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG3 GLN 30 21.17 +/- 0.84 0.000% * 0.0061% (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 1380 (1.22, 2.02, 33.52 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 7.29, residual support = 315.1: * O T HG3 LYS+ 111 - HB2 LYS+ 111 2.99 +/- 0.02 96.898% * 98.4912% (1.00 10.00 7.29 315.08) = 100.000% kept HD2 LYS+ 112 - HB2 LYS+ 111 7.96 +/- 1.32 0.669% * 0.0370% (0.38 1.00 0.02 26.66) = 0.000% HG LEU 71 - HG3 GLN 30 7.30 +/- 1.42 0.784% * 0.0081% (0.08 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HG3 GLN 30 6.65 +/- 0.94 1.226% * 0.0039% (0.04 1.00 0.02 9.81) = 0.000% HB3 LEU 71 - HG3 GLN 30 8.09 +/- 1.04 0.381% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HG3 GLN 30 11.69 +/- 0.64 0.029% * 0.0743% (0.08 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HB2 LYS+ 111 18.87 +/- 0.76 0.002% * 0.3696% (0.38 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - HB2 LYS+ 111 15.97 +/- 0.69 0.004% * 0.0976% (0.99 1.00 0.02 0.02) = 0.000% T HG LEU 71 - HB2 LYS+ 111 25.54 +/- 0.84 0.000% * 0.4049% (0.41 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - HG3 GLN 30 17.48 +/- 0.67 0.003% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% T HG13 ILE 19 - HB2 LYS+ 111 25.83 +/- 0.41 0.000% * 0.1949% (0.20 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HG3 GLN 30 28.14 +/- 0.70 0.000% * 0.1980% (0.20 10.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HG3 GLN 30 16.78 +/- 1.04 0.003% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HB2 LYS+ 111 21.87 +/- 0.46 0.001% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HB2 LYS+ 111 24.48 +/- 0.57 0.000% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HG3 GLN 30 29.10 +/- 0.96 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 = 315.1: * O T HD2 LYS+ 111 - HB2 LYS+ 111 2.45 +/- 0.62 99.317% * 97.6852% (1.00 10.00 6.62 315.08) = 100.000% kept HB2 LEU 73 - HG3 GLN 30 6.96 +/- 0.75 0.495% * 0.0176% (0.18 1.00 0.02 4.87) = 0.000% HG3 PRO 93 - HB2 LYS+ 111 9.63 +/- 0.32 0.066% * 0.0847% (0.87 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HB2 LYS+ 111 10.36 +/- 0.98 0.048% * 0.0958% (0.98 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HB2 LYS+ 111 11.36 +/- 1.13 0.036% * 0.0709% (0.73 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HB2 LYS+ 111 20.67 +/- 1.54 0.001% * 0.6710% (0.69 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HB2 LYS+ 111 16.07 +/- 0.61 0.003% * 0.0876% (0.90 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG3 GLN 30 15.43 +/- 0.38 0.004% * 0.0606% (0.06 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 GLN 30 17.61 +/- 1.07 0.002% * 0.1349% (0.14 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HB2 LYS+ 111 19.18 +/- 0.89 0.001% * 0.1507% (0.15 10.00 0.02 0.02) = 0.000% QD LYS+ 99 - HB2 LYS+ 111 18.35 +/- 0.48 0.001% * 0.0671% (0.69 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 GLN 30 16.59 +/- 1.22 0.003% * 0.0303% (0.03 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 GLN 30 12.23 +/- 0.56 0.015% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% T HG3 PRO 93 - HG3 GLN 30 23.33 +/- 0.81 0.000% * 0.1703% (0.17 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HB2 LYS+ 111 21.09 +/- 0.57 0.001% * 0.0876% (0.90 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HB2 LYS+ 111 26.87 +/- 0.67 0.000% * 0.3015% (0.31 10.00 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 GLN 30 16.76 +/- 0.59 0.003% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HG3 GLN 30 18.17 +/- 1.56 0.001% * 0.0143% (0.15 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 GLN 30 29.89 +/- 0.75 0.000% * 0.1963% (0.20 10.00 0.02 0.02) = 0.000% HB VAL 83 - HB2 LYS+ 111 22.16 +/- 0.79 0.000% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 GLN 30 23.82 +/- 0.84 0.000% * 0.0192% (0.20 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 GLN 30 25.29 +/- 1.00 0.000% * 0.0176% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.10 A, kept. Peak 1382 (1.64, 2.02, 33.52 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 6.62, residual support = 315.1: * O T HD3 LYS+ 111 - HB2 LYS+ 111 2.98 +/- 0.15 97.190% * 98.0752% (1.00 10.00 6.62 315.08) = 99.995% kept T QD LYS+ 33 - HG3 GLN 30 5.67 +/- 0.65 2.709% * 0.1768% (0.18 10.00 0.02 0.02) = 0.005% QB ALA 57 - HB2 LYS+ 111 11.95 +/- 0.39 0.025% * 0.0979% (1.00 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HB2 LYS+ 111 11.99 +/- 0.54 0.024% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HB2 LYS+ 111 19.18 +/- 0.89 0.001% * 0.2446% (0.25 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 GLN 30 13.00 +/- 0.65 0.015% * 0.0165% (0.17 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HB2 LYS+ 111 17.14 +/- 0.68 0.003% * 0.0880% (0.90 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HB2 LYS+ 111 17.48 +/- 0.56 0.003% * 0.0819% (0.84 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 GLN 30 16.59 +/- 1.22 0.004% * 0.0492% (0.05 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HB2 LYS+ 111 27.30 +/- 1.27 0.000% * 0.8796% (0.90 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 GLN 30 12.23 +/- 0.56 0.022% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% QB ALA 57 - HG3 GLN 30 17.96 +/- 0.64 0.002% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 GLN 30 30.07 +/- 0.67 0.000% * 0.1971% (0.20 10.00 0.02 0.02) = 0.000% HB VAL 83 - HB2 LYS+ 111 22.16 +/- 0.79 0.001% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 GLN 30 25.61 +/- 1.21 0.000% * 0.0177% (0.18 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 GLN 30 23.10 +/- 0.64 0.000% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.11 A, kept. Peak 1383 (3.06, 2.02, 33.52 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.06, residual support = 315.1: * T QE LYS+ 111 - HB2 LYS+ 111 3.30 +/- 0.73 95.467% * 99.6189% (1.00 10.00 6.06 315.08) = 99.999% kept HB2 CYS 21 - HG3 GLN 30 6.15 +/- 0.56 4.497% * 0.0113% (0.11 1.00 0.02 0.02) = 0.001% HB2 PHE 45 - HB2 LYS+ 111 14.18 +/- 0.44 0.024% * 0.0942% (0.95 1.00 0.02 0.02) = 0.000% HB2 PHE 45 - HG3 GLN 30 16.35 +/- 0.59 0.010% * 0.0189% (0.19 1.00 0.02 0.02) = 0.000% T QE LYS+ 111 - HG3 GLN 30 27.04 +/- 0.59 0.000% * 0.2002% (0.20 10.00 0.02 0.02) = 0.000% HB2 CYS 21 - HB2 LYS+ 111 23.44 +/- 0.47 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 = 315.1: * O T HA LYS+ 111 - HG2 LYS+ 111 3.55 +/- 0.03 99.870% * 99.9354% (1.00 10.00 7.31 315.08) = 100.000% kept HA PRO 52 - HG2 LYS+ 111 10.79 +/- 0.43 0.130% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.17 A, kept. Peak 1385 (2.02, 1.33, 24.92 ppm): 12 chemical-shift based assignments, quality = 0.998, support = 7.3, residual support = 314.3: * O T HB2 LYS+ 111 - HG2 LYS+ 111 2.74 +/- 0.07 89.458% * 96.9494% (1.00 10.00 7.31 315.08) = 99.751% kept QB GLU- 114 - HG2 LYS+ 111 4.15 +/- 0.61 10.532% * 2.0583% (0.57 1.00 0.75 5.35) = 0.249% HB ILE 119 - HG2 LYS+ 111 12.76 +/- 0.42 0.009% * 0.0216% (0.22 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HG2 LYS+ 111 28.03 +/- 0.69 0.000% * 0.4719% (0.49 10.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG2 LYS+ 111 24.96 +/- 0.48 0.000% * 0.0961% (0.99 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG2 LYS+ 111 26.55 +/- 0.70 0.000% * 0.0961% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG2 LYS+ 111 26.16 +/- 0.75 0.000% * 0.0841% (0.87 1.00 0.02 0.02) = 0.000% HB ILE 19 - HG2 LYS+ 111 24.70 +/- 0.39 0.000% * 0.0472% (0.49 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG2 LYS+ 111 25.57 +/- 1.23 0.000% * 0.0399% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG2 LYS+ 111 31.83 +/- 0.46 0.000% * 0.0869% (0.90 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG2 LYS+ 111 26.84 +/- 0.50 0.000% * 0.0270% (0.28 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG2 LYS+ 111 26.02 +/- 0.58 0.000% * 0.0216% (0.22 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 = 315.1: * O T HG3 LYS+ 111 - HG2 LYS+ 111 1.75 +/- 0.00 99.992% * 98.1828% (1.00 10.00 6.98 315.08) = 100.000% kept T HG12 ILE 89 - HG2 LYS+ 111 14.56 +/- 0.75 0.000% * 0.9731% (0.99 10.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HG2 LYS+ 111 9.94 +/- 1.58 0.007% * 0.0368% (0.38 1.00 0.02 26.66) = 0.000% T HG2 LYS+ 74 - HG2 LYS+ 111 18.96 +/- 0.67 0.000% * 0.3685% (0.38 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HG2 LYS+ 111 22.74 +/- 0.41 0.000% * 0.3349% (0.34 10.00 0.02 0.02) = 0.000% HB3 LEU 71 - HG2 LYS+ 111 25.21 +/- 0.56 0.000% * 0.0440% (0.45 1.00 0.02 0.02) = 0.000% HG LEU 71 - HG2 LYS+ 111 26.24 +/- 0.85 0.000% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HG2 LYS+ 111 26.45 +/- 0.34 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 = 315.1: * O T HD2 LYS+ 111 - HG2 LYS+ 111 2.87 +/- 0.11 99.683% * 97.1375% (1.00 10.00 6.21 315.08) = 99.999% kept T QD LYS+ 106 - HG2 LYS+ 111 10.80 +/- 1.02 0.043% * 0.7054% (0.73 10.00 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 111 8.66 +/- 1.13 0.159% * 0.0952% (0.98 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 111 9.04 +/- 0.42 0.110% * 0.0843% (0.87 1.00 0.02 0.02) = 0.000% T QD LYS+ 99 - HG2 LYS+ 111 19.26 +/- 0.52 0.001% * 0.6672% (0.69 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG2 LYS+ 111 20.58 +/- 1.56 0.001% * 0.6672% (0.69 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 111 18.38 +/- 0.65 0.002% * 0.0871% (0.90 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 111 20.64 +/- 0.81 0.001% * 0.1499% (0.15 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 LYS+ 111 21.16 +/- 0.56 0.001% * 0.0871% (0.90 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG2 LYS+ 111 27.39 +/- 0.72 0.000% * 0.2998% (0.31 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 111 21.15 +/- 0.71 0.001% * 0.0192% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.08 A, kept. Peak 1389 (1.64, 1.33, 24.92 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 315.1: * O T HD3 LYS+ 111 - HG2 LYS+ 111 2.30 +/- 0.09 99.993% * 97.8296% (1.00 10.00 6.21 315.08) = 100.000% kept T HD2 LYS+ 74 - HG2 LYS+ 111 17.60 +/- 0.49 0.001% * 0.8171% (0.84 10.00 0.02 0.02) = 0.000% QB ALA 57 - HG2 LYS+ 111 12.61 +/- 0.43 0.004% * 0.0976% (1.00 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 111 13.74 +/- 0.50 0.002% * 0.0272% (0.28 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 111 20.64 +/- 0.81 0.000% * 0.2439% (0.25 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG2 LYS+ 111 27.69 +/- 1.19 0.000% * 0.8774% (0.90 10.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG2 LYS+ 111 19.48 +/- 0.68 0.000% * 0.0877% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 111 21.15 +/- 0.71 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 = 315.1: * O T QE LYS+ 111 - HG2 LYS+ 111 3.00 +/- 0.23 99.986% * 99.8490% (1.00 10.00 5.62 315.08) = 100.000% kept HB2 PHE 45 - HG2 LYS+ 111 13.42 +/- 0.49 0.014% * 0.0945% (0.95 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - HG2 LYS+ 111 23.25 +/- 0.49 0.001% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.45 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 = 315.1: * O T HA LYS+ 111 - HG3 LYS+ 111 2.31 +/- 0.15 99.971% * 99.8218% (1.00 10.00 7.31 315.08) = 100.000% kept HA PRO 52 - HG3 LYS+ 111 9.25 +/- 0.47 0.027% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% T HA LYS+ 111 - HG2 LYS+ 74 18.16 +/- 0.67 0.000% * 0.1067% (0.11 10.00 0.02 0.02) = 0.000% HA PRO 52 - HG2 LYS+ 74 15.59 +/- 0.44 0.001% * 0.0069% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 3.39 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 = 315.1: * O T HB2 LYS+ 111 - HG3 LYS+ 111 2.99 +/- 0.02 93.660% * 98.2440% (1.00 10.00 7.29 315.08) = 99.996% kept QB GLU- 114 - HG3 LYS+ 111 4.99 +/- 0.63 5.777% * 0.0556% (0.57 1.00 0.02 5.35) = 0.003% T HB ILE 19 - HG2 LYS+ 74 7.87 +/- 0.79 0.354% * 0.0511% (0.05 10.00 0.02 8.32) = 0.000% T HG3 GLN 30 - HG2 LYS+ 74 11.69 +/- 0.64 0.028% * 0.0511% (0.05 10.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG2 LYS+ 74 9.88 +/- 1.02 0.090% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% HB ILE 119 - HG3 LYS+ 111 12.78 +/- 0.42 0.016% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - HG2 LYS+ 74 18.87 +/- 0.76 0.002% * 0.1050% (0.11 10.00 0.02 0.02) = 0.000% T HB ILE 19 - HG3 LYS+ 111 24.62 +/- 0.42 0.000% * 0.4782% (0.49 10.00 0.02 0.02) = 0.000% QB GLU- 15 - HG2 LYS+ 74 14.01 +/- 0.90 0.010% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG2 LYS+ 74 10.90 +/- 0.60 0.043% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HG3 LYS+ 111 28.14 +/- 0.70 0.000% * 0.4782% (0.49 10.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG2 LYS+ 74 16.14 +/- 0.80 0.004% * 0.0094% (0.10 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG2 LYS+ 74 17.27 +/- 2.48 0.004% * 0.0091% (0.09 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG3 LYS+ 111 24.51 +/- 0.49 0.000% * 0.0974% (0.99 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG2 LYS+ 74 16.10 +/- 0.99 0.004% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG3 LYS+ 111 26.48 +/- 0.78 0.000% * 0.0974% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG3 LYS+ 111 26.15 +/- 0.67 0.000% * 0.0852% (0.87 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG2 LYS+ 74 17.77 +/- 1.80 0.003% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG3 LYS+ 111 25.63 +/- 1.14 0.000% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% HB ILE 119 - HG2 LYS+ 74 16.63 +/- 1.54 0.004% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG3 LYS+ 111 31.95 +/- 0.47 0.000% * 0.0881% (0.90 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG3 LYS+ 111 26.23 +/- 0.59 0.000% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG3 LYS+ 111 27.80 +/- 0.47 0.000% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG2 LYS+ 74 21.26 +/- 1.24 0.001% * 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 = 315.1: * O T HG2 LYS+ 111 - HG3 LYS+ 111 1.75 +/- 0.00 99.388% * 98.9181% (1.00 10.00 6.98 315.08) = 100.000% kept HB3 ASP- 44 - HG2 LYS+ 74 5.10 +/- 1.18 0.554% * 0.0077% (0.08 1.00 0.02 6.00) = 0.000% HB3 PRO 93 - HG3 LYS+ 111 8.09 +/- 0.54 0.011% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG2 LYS+ 74 9.41 +/- 1.30 0.006% * 0.0098% (0.10 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG2 LYS+ 74 9.68 +/- 1.73 0.007% * 0.0088% (0.09 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HG2 LYS+ 74 7.49 +/- 0.96 0.023% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG3 LYS+ 111 12.72 +/- 0.62 0.001% * 0.0443% (0.45 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 111 14.18 +/- 0.48 0.000% * 0.0718% (0.73 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG2 LYS+ 74 9.72 +/- 1.26 0.005% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 LYS+ 111 15.51 +/- 0.60 0.000% * 0.0826% (0.84 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HG3 LYS+ 111 12.89 +/- 0.50 0.001% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG3 LYS+ 111 15.29 +/- 0.42 0.000% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HG2 LYS+ 74 18.96 +/- 0.67 0.000% * 0.1057% (0.11 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 99 - HG2 LYS+ 74 19.17 +/- 1.36 0.000% * 0.0948% (0.10 10.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG2 LYS+ 74 10.86 +/- 0.61 0.002% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG2 LYS+ 74 12.98 +/- 1.52 0.001% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG2 LYS+ 74 14.32 +/- 0.36 0.000% * 0.0105% (0.11 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 111 19.19 +/- 1.27 0.000% * 0.0443% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 111 20.22 +/- 0.65 0.000% * 0.0560% (0.57 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - HG2 LYS+ 74 21.97 +/- 1.18 0.000% * 0.0847% (0.09 10.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 LYS+ 111 22.70 +/- 1.04 0.000% * 0.0913% (0.92 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG2 LYS+ 74 14.08 +/- 0.69 0.000% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HG3 LYS+ 111 24.03 +/- 0.53 0.000% * 0.0887% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG3 LYS+ 111 26.83 +/- 0.52 0.000% * 0.0980% (0.99 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG2 LYS+ 74 20.01 +/- 1.39 0.000% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HG3 LYS+ 111 31.15 +/- 0.54 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 = 315.1: * O T HD2 LYS+ 111 - HG3 LYS+ 111 2.72 +/- 0.22 98.656% * 96.7411% (1.00 10.00 5.40 315.08) = 99.999% kept HB3 MET 92 - HG3 LYS+ 111 8.14 +/- 1.04 0.177% * 0.0948% (0.98 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 111 7.94 +/- 0.45 0.188% * 0.0839% (0.87 1.00 0.02 0.02) = 0.000% T QD LYS+ 106 - HG3 LYS+ 111 11.88 +/- 0.94 0.017% * 0.7025% (0.73 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 LYS+ 74 6.29 +/- 0.54 0.864% * 0.0093% (0.10 1.00 0.02 41.21) = 0.000% T QD LYS+ 99 - HG3 LYS+ 111 20.09 +/- 0.53 0.001% * 0.6645% (0.69 10.00 0.02 0.02) = 0.000% T QD LYS+ 106 - HG2 LYS+ 74 14.38 +/- 1.27 0.006% * 0.0751% (0.08 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 74 11.80 +/- 1.61 0.026% * 0.0160% (0.02 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 LYS+ 111 21.70 +/- 1.61 0.000% * 0.6645% (0.69 10.00 0.02 0.02) = 0.000% T QD LYS+ 99 - HG2 LYS+ 74 17.27 +/- 1.34 0.002% * 0.0710% (0.07 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 74 12.55 +/- 0.59 0.012% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 111 20.11 +/- 0.76 0.001% * 0.1493% (0.15 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 111 18.72 +/- 0.54 0.001% * 0.0868% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 74 10.41 +/- 1.12 0.041% * 0.0020% (0.02 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG2 LYS+ 74 20.52 +/- 0.78 0.001% * 0.1034% (0.11 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG2 LYS+ 74 19.47 +/- 1.03 0.001% * 0.0710% (0.07 10.00 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 74 14.13 +/- 0.63 0.006% * 0.0101% (0.10 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG3 LYS+ 111 21.25 +/- 0.49 0.000% * 0.0868% (0.90 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG3 LYS+ 111 28.20 +/- 0.68 0.000% * 0.2986% (0.31 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG2 LYS+ 74 21.14 +/- 1.00 0.001% * 0.0319% (0.03 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 111 21.34 +/- 0.64 0.000% * 0.0191% (0.20 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 74 20.71 +/- 1.63 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 = 0.833, support = 5.24, residual support = 289.2: * O T HD3 LYS+ 111 - HG3 LYS+ 111 2.94 +/- 0.04 28.469% * 89.7666% (1.00 10.00 5.40 315.08) = 81.697% kept O T HD2 LYS+ 74 - HG2 LYS+ 74 2.51 +/- 0.23 71.449% * 8.0133% (0.09 10.00 4.54 173.63) = 18.303% kept QB ALA 57 - HG3 LYS+ 111 11.63 +/- 0.47 0.007% * 0.0896% (1.00 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG3 LYS+ 111 17.16 +/- 0.47 0.001% * 0.7498% (0.84 10.00 0.02 0.02) = 0.000% QB ALA 57 - HG2 LYS+ 74 8.83 +/- 0.47 0.040% * 0.0096% (0.11 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 74 11.80 +/- 1.61 0.009% * 0.0239% (0.03 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG2 LYS+ 74 14.55 +/- 1.37 0.002% * 0.0860% (0.10 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 111 20.11 +/- 0.76 0.000% * 0.2238% (0.25 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 111 14.50 +/- 0.49 0.002% * 0.0250% (0.28 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 74 10.41 +/- 1.12 0.018% * 0.0019% (0.02 1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 LYS+ 111 27.95 +/- 1.25 0.000% * 0.8051% (0.90 10.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 111 19.77 +/- 0.73 0.000% * 0.0805% (0.90 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG2 LYS+ 74 20.98 +/- 0.67 0.000% * 0.0959% (0.11 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 111 21.34 +/- 0.64 0.000% * 0.0178% (0.20 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG2 LYS+ 74 21.23 +/- 1.77 0.000% * 0.0086% (0.10 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 74 18.18 +/- 1.55 0.001% * 0.0027% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.97 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 = 315.1: * O T QE LYS+ 111 - HG3 LYS+ 111 2.18 +/- 0.34 99.604% * 99.7265% (1.00 10.00 5.44 315.08) = 100.000% kept HB2 PHE 45 - HG2 LYS+ 74 7.40 +/- 0.58 0.158% * 0.0101% (0.10 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - HG2 LYS+ 74 6.64 +/- 0.44 0.235% * 0.0060% (0.06 1.00 0.02 10.20) = 0.000% HB2 PHE 45 - HG3 LYS+ 111 13.24 +/- 0.46 0.003% * 0.0943% (0.95 1.00 0.02 0.02) = 0.000% T QE LYS+ 111 - HG2 LYS+ 74 18.43 +/- 0.54 0.000% * 0.1066% (0.11 10.00 0.02 0.02) = 0.000% HB2 CYS 21 - HG3 LYS+ 111 23.22 +/- 0.46 0.000% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.51 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 = 315.1: * T HA LYS+ 111 - HD2 LYS+ 111 3.03 +/- 0.38 99.937% * 99.4172% (1.00 10.00 6.21 315.08) = 100.000% kept HA PRO 52 - HD2 LYS+ 111 11.08 +/- 0.71 0.056% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% T HA LYS+ 111 - QD LYS+ 65 18.64 +/- 0.80 0.002% * 0.1523% (0.15 10.00 0.02 0.02) = 0.000% T HA LYS+ 111 - QD LYS+ 102 22.25 +/- 1.44 0.001% * 0.2599% (0.26 10.00 0.02 0.02) = 0.000% HA PRO 52 - QD LYS+ 65 17.89 +/- 0.83 0.003% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% T HA LYS+ 111 - QD LYS+ 38 28.16 +/- 0.53 0.000% * 0.0748% (0.08 10.00 0.02 0.02) = 0.000% HA PRO 52 - QD LYS+ 102 26.27 +/- 1.22 0.000% * 0.0168% (0.17 1.00 0.02 0.02) = 0.000% HA PRO 52 - QD LYS+ 38 31.25 +/- 0.51 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 = 315.1: * O T HB2 LYS+ 111 - HD2 LYS+ 111 2.45 +/- 0.62 80.844% * 97.9440% (1.00 10.00 6.62 315.08) = 99.998% kept QB GLU- 114 - HD2 LYS+ 111 4.69 +/- 0.73 2.142% * 0.0555% (0.57 1.00 0.02 5.35) = 0.001% HB3 GLU- 100 - QD LYS+ 38 3.59 +/- 0.59 14.376% * 0.0020% (0.02 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QD LYS+ 65 5.73 +/- 0.94 1.547% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QD LYS+ 65 8.13 +/- 2.24 0.449% * 0.0130% (0.13 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QD LYS+ 102 7.18 +/- 1.44 0.341% * 0.0071% (0.07 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QD LYS+ 65 9.09 +/- 1.14 0.090% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QD LYS+ 65 8.93 +/- 2.33 0.146% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - QD LYS+ 102 20.67 +/- 1.54 0.001% * 0.2561% (0.26 10.00 0.02 0.02) = 0.000% T HG3 GLN 30 - QD LYS+ 65 16.59 +/- 1.22 0.002% * 0.0730% (0.07 10.00 0.02 0.02) = 0.000% T HG3 GLN 30 - QD LYS+ 102 17.61 +/- 1.07 0.001% * 0.1246% (0.13 10.00 0.02 0.02) = 0.000% HB ILE 119 - HD2 LYS+ 111 12.51 +/- 0.86 0.005% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% HB ILE 19 - QD LYS+ 65 11.56 +/- 0.95 0.016% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - QD LYS+ 65 19.18 +/- 0.89 0.001% * 0.1500% (0.15 10.00 0.02 0.02) = 0.000% T HG3 GLN 30 - QD LYS+ 38 15.43 +/- 0.38 0.002% * 0.0359% (0.04 10.00 0.02 0.02) = 0.000% QB GLU- 114 - QD LYS+ 102 15.82 +/- 1.22 0.003% * 0.0145% (0.15 1.00 0.02 0.02) = 0.000% HB ILE 119 - QD LYS+ 65 12.20 +/- 0.87 0.009% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QD LYS+ 38 14.80 +/- 1.04 0.003% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HD2 LYS+ 111 29.89 +/- 0.75 0.000% * 0.4767% (0.49 10.00 0.02 0.02) = 0.000% QB GLU- 15 - QD LYS+ 102 19.21 +/- 1.04 0.001% * 0.0254% (0.26 1.00 0.02 0.02) = 0.000% QB GLU- 114 - QD LYS+ 65 16.50 +/- 0.88 0.001% * 0.0085% (0.09 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QD LYS+ 102 15.55 +/- 1.06 0.002% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QD LYS+ 102 20.67 +/- 1.57 0.000% * 0.0222% (0.23 1.00 0.02 0.02) = 0.000% HB ILE 19 - QD LYS+ 102 18.37 +/- 0.80 0.001% * 0.0125% (0.13 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QD LYS+ 102 19.85 +/- 2.67 0.001% * 0.0105% (0.11 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QD LYS+ 38 17.06 +/- 1.13 0.001% * 0.0064% (0.07 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HD2 LYS+ 111 25.83 +/- 0.66 0.000% * 0.0971% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QD LYS+ 38 13.80 +/- 0.44 0.005% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QD LYS+ 65 15.68 +/- 0.88 0.002% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QD LYS+ 38 16.44 +/- 2.25 0.003% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QD LYS+ 102 20.92 +/- 1.48 0.000% * 0.0230% (0.23 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HD2 LYS+ 111 27.40 +/- 0.85 0.000% * 0.0971% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HD2 LYS+ 111 26.62 +/- 1.17 0.000% * 0.0850% (0.87 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QD LYS+ 102 22.79 +/- 0.74 0.000% * 0.0254% (0.26 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - QD LYS+ 38 26.87 +/- 0.67 0.000% * 0.0737% (0.08 10.00 0.02 0.02) = 0.000% HB ILE 19 - QD LYS+ 38 16.76 +/- 0.44 0.001% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HB ILE 119 - QD LYS+ 102 19.15 +/- 1.04 0.001% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% HB ILE 19 - HD2 LYS+ 111 26.24 +/- 0.54 0.000% * 0.0477% (0.49 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HD2 LYS+ 111 26.01 +/- 1.52 0.000% * 0.0403% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QD LYS+ 38 20.88 +/- 0.57 0.000% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QD LYS+ 38 20.39 +/- 0.74 0.000% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QD LYS+ 65 23.34 +/- 0.96 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HD2 LYS+ 111 34.04 +/- 0.52 0.000% * 0.0878% (0.90 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QD LYS+ 65 21.39 +/- 0.60 0.000% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HD2 LYS+ 111 28.45 +/- 0.66 0.000% * 0.0272% (0.28 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HD2 LYS+ 111 27.87 +/- 0.69 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% QB GLU- 114 - QD LYS+ 38 21.37 +/- 0.64 0.000% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% HB ILE 119 - QD LYS+ 38 21.96 +/- 0.56 0.000% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.13 A, kept. Peak 1400 (1.33, 1.69, 29.56 ppm): 52 chemical-shift based assignments, quality = 0.853, support = 6.14, residual support = 298.4: * O T HG2 LYS+ 111 - HD2 LYS+ 111 2.87 +/- 0.11 24.472% * 90.8110% (1.00 10.00 6.21 315.08) = 84.384% kept O T HG2 LYS+ 38 - QD LYS+ 38 2.37 +/- 0.15 75.143% * 5.4729% (0.06 10.00 5.75 208.43) = 15.615% kept T HG2 LYS+ 99 - QD LYS+ 102 8.12 +/- 0.97 0.059% * 0.2129% (0.23 10.00 0.02 1.34) = 0.000% T HG2 LYS+ 99 - QD LYS+ 38 7.41 +/- 0.48 0.095% * 0.0613% (0.07 10.00 0.02 0.02) = 0.000% T HB3 PRO 93 - HD2 LYS+ 111 10.33 +/- 0.65 0.013% * 0.2803% (0.31 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - QD LYS+ 102 10.45 +/- 1.43 0.017% * 0.1901% (0.21 10.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 102 8.08 +/- 1.23 0.107% * 0.0106% (0.12 1.00 0.02 1.63) = 0.000% HB2 LEU 63 - QD LYS+ 65 8.31 +/- 0.48 0.045% * 0.0116% (0.13 1.00 0.02 1.16) = 0.000% HB2 LEU 31 - QD LYS+ 102 12.24 +/- 1.42 0.006% * 0.0235% (0.26 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 65 11.37 +/- 0.72 0.007% * 0.0101% (0.11 1.00 0.02 0.02) = 0.000% QB ALA 88 - HD2 LYS+ 111 14.38 +/- 0.76 0.002% * 0.0407% (0.45 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HD2 LYS+ 111 15.97 +/- 0.58 0.001% * 0.0659% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HD2 LYS+ 111 16.45 +/- 0.81 0.001% * 0.0759% (0.84 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 99 - HD2 LYS+ 111 24.48 +/- 0.76 0.000% * 0.8144% (0.90 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 102 20.58 +/- 1.56 0.000% * 0.2374% (0.26 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 99 - QD LYS+ 65 18.33 +/- 0.71 0.000% * 0.1248% (0.14 10.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 102 13.32 +/- 1.27 0.003% * 0.0106% (0.12 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 38 12.00 +/- 0.35 0.005% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 65 12.91 +/- 1.10 0.004% * 0.0079% (0.09 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 65 20.64 +/- 0.81 0.000% * 0.1391% (0.15 10.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 38 12.09 +/- 1.27 0.007% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HD2 LYS+ 111 14.94 +/- 0.53 0.001% * 0.0140% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 84 - HD2 LYS+ 111 17.28 +/- 0.52 0.001% * 0.0310% (0.34 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - QD LYS+ 65 21.94 +/- 0.87 0.000% * 0.1114% (0.12 10.00 0.02 0.02) = 0.000% QB ALA 124 - HD2 LYS+ 111 19.71 +/- 1.05 0.000% * 0.0514% (0.57 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 102 16.19 +/- 1.24 0.001% * 0.0134% (0.15 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 102 17.40 +/- 1.00 0.001% * 0.0198% (0.22 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 102 15.65 +/- 1.21 0.001% * 0.0081% (0.09 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - HD2 LYS+ 111 31.98 +/- 0.68 0.000% * 0.7272% (0.80 10.00 0.02 0.02) = 0.000% HG LEU 98 - HD2 LYS+ 111 20.39 +/- 1.18 0.000% * 0.0407% (0.45 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 102 17.72 +/- 1.06 0.001% * 0.0172% (0.19 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 102 19.19 +/- 1.64 0.000% * 0.0219% (0.24 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 38 15.20 +/- 1.28 0.001% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HD2 LYS+ 111 24.98 +/- 1.09 0.000% * 0.0838% (0.92 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 65 15.52 +/- 0.87 0.001% * 0.0043% (0.05 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 65 17.32 +/- 0.97 0.001% * 0.0062% (0.07 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 65 20.08 +/- 0.73 0.000% * 0.0138% (0.15 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 65 19.82 +/- 0.65 0.000% * 0.0128% (0.14 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HD2 LYS+ 111 28.45 +/- 0.61 0.000% * 0.0900% (0.99 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 102 17.18 +/- 1.15 0.001% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 38 27.39 +/- 0.72 0.000% * 0.0683% (0.08 10.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 65 15.57 +/- 0.56 0.001% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 65 18.17 +/- 0.72 0.000% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 38 18.87 +/- 0.68 0.000% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 102 20.18 +/- 1.30 0.000% * 0.0073% (0.08 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 65 20.59 +/- 0.63 0.000% * 0.0062% (0.07 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 38 20.60 +/- 0.37 0.000% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 38 22.04 +/- 0.50 0.000% * 0.0063% (0.07 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 38 19.83 +/- 0.55 0.000% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 38 20.06 +/- 0.41 0.000% * 0.0023% (0.03 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 38 21.14 +/- 0.39 0.000% * 0.0011% (0.01 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 38 25.21 +/- 0.42 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 = 315.1: * O T HG3 LYS+ 111 - HD2 LYS+ 111 2.72 +/- 0.22 98.881% * 98.1177% (1.00 10.00 5.40 315.08) = 100.000% kept HD2 LYS+ 112 - HD2 LYS+ 111 8.47 +/- 1.83 0.638% * 0.0368% (0.38 1.00 0.02 26.66) = 0.000% T HG3 LYS+ 99 - QD LYS+ 102 8.52 +/- 0.96 0.132% * 0.0875% (0.09 10.00 0.02 1.34) = 0.000% T HG3 LYS+ 99 - QD LYS+ 38 7.80 +/- 0.48 0.210% * 0.0252% (0.03 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 65 11.80 +/- 1.61 0.026% * 0.0564% (0.06 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HD2 LYS+ 111 20.52 +/- 0.78 0.001% * 0.3682% (0.38 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - HD2 LYS+ 111 17.13 +/- 0.71 0.002% * 0.0972% (0.99 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 102 15.18 +/- 1.45 0.005% * 0.0254% (0.26 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 102 21.70 +/- 1.61 0.000% * 0.2565% (0.26 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 65 20.11 +/- 0.76 0.001% * 0.1503% (0.15 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 102 19.47 +/- 1.03 0.001% * 0.0963% (0.10 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD LYS+ 65 17.70 +/- 1.29 0.002% * 0.0513% (0.05 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HD2 LYS+ 111 24.08 +/- 0.77 0.000% * 0.3347% (0.34 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 65 11.06 +/- 0.78 0.026% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - QD LYS+ 38 11.32 +/- 0.83 0.023% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - QD LYS+ 65 13.13 +/- 0.88 0.009% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - QD LYS+ 102 14.60 +/- 0.78 0.005% * 0.0115% (0.12 1.00 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 65 13.34 +/- 1.00 0.009% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 38 11.84 +/- 0.94 0.018% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 102 15.38 +/- 0.98 0.004% * 0.0105% (0.11 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD LYS+ 65 15.88 +/- 1.69 0.003% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 38 21.14 +/- 1.00 0.001% * 0.0277% (0.03 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 65 20.66 +/- 0.69 0.001% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 38 28.20 +/- 0.68 0.000% * 0.0738% (0.08 10.00 0.02 0.02) = 0.000% HB3 LEU 71 - HD2 LYS+ 111 26.68 +/- 0.75 0.000% * 0.0440% (0.45 1.00 0.02 0.02) = 0.000% HG LEU 71 - HD2 LYS+ 111 27.72 +/- 0.99 0.000% * 0.0403% (0.41 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 102 19.82 +/- 1.30 0.001% * 0.0051% (0.05 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 38 21.51 +/- 0.49 0.000% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 38 17.30 +/- 1.12 0.002% * 0.0015% (0.01 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HD2 LYS+ 111 27.85 +/- 0.52 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD LYS+ 102 25.28 +/- 1.26 0.000% * 0.0096% (0.10 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD LYS+ 38 29.52 +/- 0.84 0.000% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.18 A, kept. Peak 1402 (1.69, 1.69, 29.56 ppm): 4 diagonal assignments: * HD2 LYS+ 111 - HD2 LYS+ 111 (1.00) kept QD LYS+ 102 - QD LYS+ 102 (0.18) kept QD LYS+ 65 - QD LYS+ 65 (0.02) kept QD LYS+ 38 - QD LYS+ 38 (0.02) kept Peak 1403 (1.64, 1.69, 29.56 ppm): 1 diagonal assignment: QD LYS+ 65 - QD LYS+ 65 (0.04) kept Reference assignment not found: HD3 LYS+ 111 - HD2 LYS+ 111 Peak 1404 (3.06, 1.69, 29.56 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 315.1: * O T QE LYS+ 111 - HD2 LYS+ 111 2.29 +/- 0.14 99.994% * 99.2899% (1.00 10.00 4.97 315.08) = 100.000% kept HB2 PHE 45 - HD2 LYS+ 111 15.52 +/- 0.50 0.001% * 0.0939% (0.95 1.00 0.02 0.02) = 0.000% T QE LYS+ 111 - QD LYS+ 102 20.75 +/- 1.61 0.000% * 0.2596% (0.26 10.00 0.02 0.02) = 0.000% T QE LYS+ 111 - QD LYS+ 65 18.85 +/- 0.95 0.000% * 0.1521% (0.15 10.00 0.02 0.02) = 0.000% HB2 PHE 45 - QD LYS+ 102 17.88 +/- 1.30 0.001% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HB2 PHE 45 - QD LYS+ 65 16.23 +/- 0.68 0.001% * 0.0144% (0.14 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - QD LYS+ 65 15.39 +/- 0.88 0.001% * 0.0086% (0.09 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - QD LYS+ 102 17.66 +/- 1.18 0.001% * 0.0147% (0.15 1.00 0.02 0.02) = 0.000% T QE LYS+ 111 - QD LYS+ 38 26.56 +/- 0.74 0.000% * 0.0747% (0.08 10.00 0.02 0.02) = 0.000% HB2 CYS 21 - HD2 LYS+ 111 25.19 +/- 0.53 0.000% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - QD LYS+ 38 18.32 +/- 0.37 0.000% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% HB2 PHE 45 - QD LYS+ 38 22.54 +/- 0.35 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 = 315.1: * T HA LYS+ 111 - HD3 LYS+ 111 4.03 +/- 0.42 99.806% * 98.7339% (1.00 10.00 6.21 315.08) = 100.000% kept HA PRO 52 - HD3 LYS+ 111 11.90 +/- 0.61 0.164% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% T HA LYS+ 111 - QD LYS+ 65 18.64 +/- 0.80 0.012% * 0.2444% (0.25 10.00 0.02 0.02) = 0.000% T HA LYS+ 111 - QD LYS+ 33 27.66 +/- 1.27 0.001% * 0.8848% (0.90 10.00 0.02 0.02) = 0.000% HA PRO 52 - QD LYS+ 65 17.89 +/- 0.83 0.015% * 0.0158% (0.16 1.00 0.02 0.02) = 0.000% HA PRO 52 - QD LYS+ 33 27.73 +/- 1.31 0.001% * 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 = 315.0: * O T HB2 LYS+ 111 - HD3 LYS+ 111 2.98 +/- 0.15 82.521% * 96.6565% (1.00 10.00 6.62 315.08) = 99.980% kept T HG3 GLN 30 - QD LYS+ 33 5.67 +/- 0.65 2.296% * 0.4216% (0.44 10.00 0.02 0.02) = 0.012% QB GLU- 114 - HD3 LYS+ 111 4.68 +/- 0.74 8.287% * 0.0547% (0.57 1.00 0.02 5.35) = 0.006% HB2 GLN 17 - QD LYS+ 65 5.73 +/- 0.94 2.597% * 0.0237% (0.25 1.00 0.02 0.02) = 0.001% HB2 GLN 30 - QD LYS+ 33 5.65 +/- 0.57 2.229% * 0.0193% (0.20 1.00 0.02 0.02) = 0.001% QB GLU- 15 - QD LYS+ 33 8.58 +/- 1.75 0.297% * 0.0858% (0.89 1.00 0.02 0.02) = 0.000% HB ILE 19 - QD LYS+ 33 8.12 +/- 1.45 0.390% * 0.0422% (0.44 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QD LYS+ 65 8.13 +/- 2.24 0.728% * 0.0208% (0.21 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QD LYS+ 65 8.93 +/- 2.33 0.363% * 0.0098% (0.10 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QD LYS+ 65 9.09 +/- 1.14 0.137% * 0.0237% (0.25 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QD LYS+ 33 11.67 +/- 1.27 0.031% * 0.0777% (0.80 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QD LYS+ 33 13.16 +/- 1.94 0.018% * 0.0858% (0.89 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QD LYS+ 33 14.67 +/- 1.74 0.008% * 0.0751% (0.78 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QD LYS+ 33 12.33 +/- 0.71 0.018% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - QD LYS+ 65 16.59 +/- 1.22 0.003% * 0.1165% (0.12 10.00 0.02 0.02) = 0.000% HB ILE 19 - QD LYS+ 65 11.56 +/- 0.95 0.028% * 0.0116% (0.12 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - QD LYS+ 65 19.18 +/- 0.89 0.001% * 0.2393% (0.25 10.00 0.02 0.02) = 0.000% HG2 PRO 68 - QD LYS+ 33 15.11 +/- 2.11 0.007% * 0.0356% (0.37 1.00 0.02 0.02) = 0.000% HB ILE 119 - HD3 LYS+ 111 13.27 +/- 0.40 0.011% * 0.0215% (0.22 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - QD LYS+ 33 27.30 +/- 1.27 0.000% * 0.8662% (0.90 10.00 0.02 0.02) = 0.000% HB ILE 119 - QD LYS+ 65 12.20 +/- 0.87 0.020% * 0.0053% (0.06 1.00 0.02 0.02) = 0.000% QB GLU- 114 - QD LYS+ 65 16.50 +/- 0.88 0.003% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HD3 LYS+ 111 30.07 +/- 0.67 0.000% * 0.4705% (0.49 10.00 0.02 0.02) = 0.000% QB GLU- 114 - QD LYS+ 33 22.46 +/- 1.35 0.001% * 0.0490% (0.51 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QD LYS+ 65 15.68 +/- 0.88 0.004% * 0.0053% (0.06 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HD3 LYS+ 111 26.57 +/- 0.66 0.000% * 0.0958% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HD3 LYS+ 111 27.28 +/- 1.00 0.000% * 0.0838% (0.87 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HD3 LYS+ 111 27.92 +/- 0.77 0.000% * 0.0958% (0.99 1.00 0.02 0.02) = 0.000% HB ILE 119 - QD LYS+ 33 22.29 +/- 1.53 0.001% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QD LYS+ 65 23.34 +/- 0.96 0.000% * 0.0215% (0.22 1.00 0.02 0.02) = 0.000% HB ILE 19 - HD3 LYS+ 111 26.63 +/- 0.44 0.000% * 0.0470% (0.49 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HD3 LYS+ 111 26.64 +/- 1.37 0.000% * 0.0397% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QD LYS+ 65 21.39 +/- 0.60 0.001% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HD3 LYS+ 111 34.02 +/- 0.48 0.000% * 0.0867% (0.90 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HD3 LYS+ 111 28.24 +/- 0.58 0.000% * 0.0269% (0.28 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HD3 LYS+ 111 28.02 +/- 0.57 0.000% * 0.0215% (0.22 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 = 315.1: * O T HG2 LYS+ 111 - HD3 LYS+ 111 2.30 +/- 0.09 99.806% * 96.9774% (1.00 10.00 6.21 315.08) = 100.000% kept HB2 LEU 31 - QD LYS+ 33 7.93 +/- 0.86 0.082% * 0.0861% (0.89 1.00 0.02 0.57) = 0.000% HG2 LYS+ 38 - QD LYS+ 33 9.80 +/- 0.39 0.018% * 0.0696% (0.72 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 65 8.31 +/- 0.48 0.049% * 0.0201% (0.21 1.00 0.02 1.16) = 0.000% HB3 PRO 93 - HD3 LYS+ 111 10.76 +/- 0.54 0.011% * 0.0299% (0.31 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD LYS+ 33 13.60 +/- 0.72 0.003% * 0.0779% (0.80 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 65 11.37 +/- 0.72 0.008% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 33 12.98 +/- 0.81 0.003% * 0.0390% (0.40 1.00 0.02 0.02) = 0.000% QB ALA 88 - HD3 LYS+ 111 13.76 +/- 0.61 0.002% * 0.0435% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 33 15.40 +/- 0.57 0.001% * 0.0802% (0.83 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 99 - QD LYS+ 65 18.33 +/- 0.71 0.000% * 0.2153% (0.22 10.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 33 16.30 +/- 1.62 0.001% * 0.0726% (0.75 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HD3 LYS+ 111 17.06 +/- 0.73 0.001% * 0.0810% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 33 16.40 +/- 1.20 0.001% * 0.0631% (0.65 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HD3 LYS+ 111 16.41 +/- 0.47 0.001% * 0.0704% (0.73 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 65 12.91 +/- 1.10 0.004% * 0.0136% (0.14 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 65 20.64 +/- 0.81 0.000% * 0.2401% (0.25 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 33 27.69 +/- 1.19 0.000% * 0.8690% (0.90 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - QD LYS+ 65 21.94 +/- 0.87 0.000% * 0.1922% (0.20 10.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 33 18.24 +/- 1.70 0.001% * 0.0492% (0.51 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 33 16.50 +/- 0.42 0.001% * 0.0296% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 84 - HD3 LYS+ 111 17.07 +/- 0.43 0.001% * 0.0331% (0.34 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HD3 LYS+ 111 15.00 +/- 0.48 0.001% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 124 - HD3 LYS+ 111 20.10 +/- 0.79 0.000% * 0.0549% (0.57 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 33 19.26 +/- 0.40 0.000% * 0.0390% (0.40 1.00 0.02 0.02) = 0.000% HG LEU 98 - HD3 LYS+ 111 20.20 +/- 1.32 0.000% * 0.0435% (0.45 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 65 15.52 +/- 0.87 0.001% * 0.0074% (0.08 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 33 17.06 +/- 0.59 0.001% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 65 17.32 +/- 0.97 0.001% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HD3 LYS+ 111 24.38 +/- 0.59 0.000% * 0.0870% (0.90 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HD3 LYS+ 111 24.97 +/- 1.02 0.000% * 0.0895% (0.92 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 65 20.08 +/- 0.73 0.000% * 0.0238% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 65 19.82 +/- 0.65 0.000% * 0.0222% (0.23 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 65 15.57 +/- 0.56 0.001% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 65 18.17 +/- 0.72 0.000% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 33 22.40 +/- 1.37 0.000% * 0.0268% (0.28 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HD3 LYS+ 111 28.31 +/- 0.58 0.000% * 0.0961% (0.99 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 65 20.59 +/- 0.63 0.000% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HD3 LYS+ 111 31.85 +/- 0.66 0.000% * 0.0777% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.51 A violated in 0 structures by 0.01 A, kept. Peak 1408 (1.22, 1.64, 29.56 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 5.4, residual support = 315.1: * O T HG3 LYS+ 111 - HD3 LYS+ 111 2.94 +/- 0.04 81.647% * 97.4498% (1.00 10.00 5.40 315.08) = 99.992% kept HG LEU 71 - QD LYS+ 33 5.30 +/- 1.97 15.858% * 0.0359% (0.37 1.00 0.02 0.02) = 0.007% HB3 LEU 71 - QD LYS+ 33 6.24 +/- 1.55 1.911% * 0.0392% (0.40 1.00 0.02 0.02) = 0.001% HG13 ILE 19 - QD LYS+ 33 8.02 +/- 1.76 0.348% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HD3 LYS+ 111 9.78 +/- 1.65 0.124% * 0.0366% (0.38 1.00 0.02 26.66) = 0.000% T HG2 LYS+ 74 - QD LYS+ 65 11.80 +/- 1.61 0.028% * 0.0905% (0.09 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 33 14.55 +/- 1.37 0.006% * 0.3277% (0.34 10.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - QD LYS+ 33 13.34 +/- 1.04 0.010% * 0.0298% (0.31 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HD3 LYS+ 111 16.74 +/- 0.76 0.003% * 0.0966% (0.99 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HD3 LYS+ 111 20.98 +/- 0.67 0.001% * 0.3657% (0.38 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 65 20.11 +/- 0.76 0.001% * 0.2412% (0.25 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 65 11.06 +/- 0.78 0.033% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD LYS+ 65 17.70 +/- 1.29 0.002% * 0.0823% (0.08 10.00 0.02 0.02) = 0.000% HB3 LEU 71 - QD LYS+ 65 13.13 +/- 0.88 0.011% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 65 13.34 +/- 1.00 0.011% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 33 27.95 +/- 1.25 0.000% * 0.8733% (0.90 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 33 19.36 +/- 0.61 0.001% * 0.0866% (0.89 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD LYS+ 65 15.88 +/- 1.69 0.005% * 0.0091% (0.09 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 65 20.66 +/- 0.69 0.001% * 0.0239% (0.25 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HD3 LYS+ 111 24.01 +/- 0.45 0.000% * 0.0332% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HD3 LYS+ 111 26.94 +/- 0.59 0.000% * 0.0437% (0.45 1.00 0.02 0.02) = 0.000% HG LEU 71 - HD3 LYS+ 111 28.00 +/- 0.80 0.000% * 0.0401% (0.41 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD LYS+ 33 28.34 +/- 1.32 0.000% * 0.0328% (0.34 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HD3 LYS+ 111 28.31 +/- 0.39 0.000% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.11 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 = 315.1: * O T QE LYS+ 111 - HD3 LYS+ 111 2.48 +/- 0.14 99.975% * 98.5534% (1.00 10.00 4.97 315.08) = 100.000% kept HB2 CYS 21 - QD LYS+ 33 10.56 +/- 0.56 0.019% * 0.0500% (0.51 1.00 0.02 0.02) = 0.000% HB2 PHE 45 - HD3 LYS+ 111 15.62 +/- 0.44 0.002% * 0.0932% (0.95 1.00 0.02 0.02) = 0.000% T QE LYS+ 111 - QD LYS+ 65 18.85 +/- 0.95 0.001% * 0.2440% (0.25 10.00 0.02 0.02) = 0.000% T QE LYS+ 111 - QD LYS+ 33 26.58 +/- 1.08 0.000% * 0.8831% (0.90 10.00 0.02 0.02) = 0.000% HB2 PHE 45 - QD LYS+ 33 18.66 +/- 0.85 0.001% * 0.0835% (0.85 1.00 0.02 0.02) = 0.000% HB2 PHE 45 - QD LYS+ 65 16.23 +/- 0.68 0.001% * 0.0231% (0.23 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - QD LYS+ 65 15.39 +/- 0.88 0.002% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - HD3 LYS+ 111 25.38 +/- 0.46 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 = 315.1: * T HA LYS+ 111 - QE LYS+ 111 2.72 +/- 0.45 99.885% * 99.9354% (1.00 10.00 5.62 315.08) = 100.000% kept HA PRO 52 - QE LYS+ 111 8.99 +/- 0.74 0.115% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.03 A, kept. Peak 1413 (2.02, 3.06, 42.92 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.05, residual support = 315.1: * T HB2 LYS+ 111 - QE LYS+ 111 3.30 +/- 0.73 93.164% * 98.9314% (1.00 10.00 6.06 315.08) = 99.996% kept QB GLU- 114 - QE LYS+ 111 5.30 +/- 1.02 6.779% * 0.0560% (0.57 1.00 0.02 5.35) = 0.004% HB ILE 119 - QE LYS+ 111 12.00 +/- 0.87 0.051% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - QE LYS+ 111 27.04 +/- 0.59 0.000% * 0.4816% (0.49 10.00 0.02 0.02) = 0.000% HB2 GLN 17 - QE LYS+ 111 23.31 +/- 0.64 0.001% * 0.0981% (0.99 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QE LYS+ 111 24.92 +/- 0.74 0.001% * 0.0981% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QE LYS+ 111 24.43 +/- 0.86 0.001% * 0.0858% (0.87 1.00 0.02 0.02) = 0.000% HB ILE 19 - QE LYS+ 111 23.76 +/- 0.40 0.001% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QE LYS+ 111 23.93 +/- 1.09 0.001% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QE LYS+ 111 30.55 +/- 0.39 0.000% * 0.0887% (0.90 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QE LYS+ 111 25.32 +/- 0.45 0.001% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QE LYS+ 111 26.37 +/- 0.67 0.001% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.17 A, kept. Peak 1414 (1.33, 3.06, 42.92 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 315.1: * O T HG2 LYS+ 111 - QE LYS+ 111 3.00 +/- 0.23 99.786% * 99.2615% (1.00 10.00 5.62 315.08) = 100.000% kept HB3 PRO 93 - QE LYS+ 111 9.04 +/- 0.49 0.153% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 88 - QE LYS+ 111 12.87 +/- 0.58 0.017% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QE LYS+ 111 14.48 +/- 0.48 0.009% * 0.0721% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QE LYS+ 111 15.25 +/- 0.69 0.007% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QE LYS+ 111 13.07 +/- 0.61 0.016% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 111 15.29 +/- 0.47 0.006% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 124 - QE LYS+ 111 18.44 +/- 0.94 0.002% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 98 - QE LYS+ 111 18.97 +/- 1.30 0.002% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QE LYS+ 111 22.27 +/- 0.91 0.001% * 0.0916% (0.92 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QE LYS+ 111 22.88 +/- 0.76 0.001% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QE LYS+ 111 25.92 +/- 0.46 0.000% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QE LYS+ 111 29.45 +/- 0.78 0.000% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.05 A, kept. Peak 1415 (1.22, 3.06, 42.92 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 315.1: * O T HG3 LYS+ 111 - QE LYS+ 111 2.18 +/- 0.34 99.716% * 99.3524% (1.00 10.00 5.44 315.08) = 100.000% kept HD2 LYS+ 112 - QE LYS+ 111 7.38 +/- 1.67 0.282% * 0.0373% (0.38 1.00 0.02 26.66) = 0.000% T HG2 LYS+ 74 - QE LYS+ 111 18.43 +/- 0.54 0.000% * 0.3729% (0.38 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - QE LYS+ 111 15.40 +/- 0.63 0.001% * 0.0985% (0.99 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - QE LYS+ 111 22.51 +/- 0.60 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - QE LYS+ 111 24.46 +/- 0.56 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HG LEU 71 - QE LYS+ 111 25.37 +/- 0.76 0.000% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QE LYS+ 111 25.19 +/- 0.41 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 1416 (1.69, 3.06, 42.92 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 315.1: * O T HD2 LYS+ 111 - QE LYS+ 111 2.29 +/- 0.14 99.921% * 98.3525% (1.00 10.00 4.97 315.08) = 100.000% kept HG3 PRO 93 - QE LYS+ 111 8.59 +/- 0.54 0.038% * 0.0853% (0.87 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QE LYS+ 111 8.96 +/- 1.00 0.032% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - QE LYS+ 111 12.13 +/- 1.02 0.007% * 0.0714% (0.73 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - QE LYS+ 111 20.75 +/- 1.61 0.000% * 0.6756% (0.69 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 111 17.13 +/- 0.95 0.001% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 111 18.85 +/- 0.95 0.000% * 0.1518% (0.15 10.00 0.02 0.02) = 0.000% QD LYS+ 99 - QE LYS+ 111 19.10 +/- 0.72 0.000% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 111 20.90 +/- 0.47 0.000% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - QE LYS+ 111 26.56 +/- 0.74 0.000% * 0.3036% (0.31 10.00 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 111 21.11 +/- 0.65 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 = 315.1: * O T HD3 LYS+ 111 - QE LYS+ 111 2.48 +/- 0.14 99.981% * 98.5544% (1.00 10.00 4.97 315.08) = 100.000% kept QB ALA 57 - QE LYS+ 111 11.26 +/- 0.50 0.013% * 0.0983% (1.00 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 111 18.85 +/- 0.95 0.001% * 0.2457% (0.25 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 111 13.79 +/- 1.00 0.004% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QE LYS+ 111 17.12 +/- 0.41 0.001% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - QE LYS+ 111 18.04 +/- 1.15 0.001% * 0.0884% (0.90 1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - QE LYS+ 111 26.58 +/- 1.08 0.000% * 0.8839% (0.90 10.00 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 111 21.11 +/- 0.65 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 = 237.9: * O T HB2 LYS+ 112 - HA LYS+ 112 2.85 +/- 0.18 99.817% * 98.3538% (1.00 10.00 6.00 237.91) = 100.000% kept HB3 PRO 93 - HA LYS+ 112 8.66 +/- 0.34 0.144% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% T HB VAL 42 - HA LYS+ 112 15.67 +/- 0.45 0.004% * 0.9304% (0.95 10.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA LYS+ 112 14.57 +/- 0.31 0.006% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA LYS+ 112 15.83 +/- 0.96 0.004% * 0.0930% (0.95 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA LYS+ 112 12.49 +/- 0.59 0.016% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 112 17.40 +/- 0.31 0.002% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA LYS+ 112 16.33 +/- 0.61 0.003% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 112 21.17 +/- 0.58 0.001% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 112 18.16 +/- 0.42 0.002% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 112 18.86 +/- 0.95 0.001% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA LYS+ 112 24.91 +/- 0.96 0.000% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HA LYS+ 112 28.15 +/- 0.77 0.000% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 112 28.29 +/- 1.08 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 = 237.9: * O T HG2 LYS+ 112 - HA LYS+ 112 2.63 +/- 0.64 99.949% * 99.8441% (1.00 10.00 6.08 237.91) = 100.000% kept QG1 VAL 42 - HA LYS+ 112 11.29 +/- 0.35 0.031% * 0.0834% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 47 - HA LYS+ 112 12.58 +/- 0.64 0.021% * 0.0725% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.02 A, kept. Peak 1422 (1.05, 3.46, 61.33 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 237.9: * O T HG3 LYS+ 112 - HA LYS+ 112 3.01 +/- 0.58 99.768% * 99.8009% (1.00 10.00 5.75 237.91) = 100.000% kept HG LEU 63 - HA LYS+ 112 10.54 +/- 0.89 0.093% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HA LYS+ 112 9.81 +/- 0.22 0.132% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HA LYS+ 112 16.36 +/- 0.33 0.007% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HA LYS+ 112 23.97 +/- 0.55 0.001% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 1 structures by 0.07 A, kept. Peak 1423 (1.20, 3.46, 61.33 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 6.3, residual support = 237.9: O T HB3 LYS+ 112 - HA LYS+ 112 2.74 +/- 0.21 87.214% * 43.2573% (0.76 10.00 6.44 237.91) = 84.437% kept * T HD2 LYS+ 112 - HA LYS+ 112 4.11 +/- 0.56 12.285% * 56.6026% (1.00 10.00 5.51 237.91) = 15.563% kept HG3 LYS+ 111 - HA LYS+ 112 6.58 +/- 0.10 0.480% * 0.0212% (0.38 1.00 0.02 26.66) = 0.000% QG2 THR 94 - HA LYS+ 112 11.16 +/- 0.26 0.020% * 0.0453% (0.80 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HA LYS+ 112 17.64 +/- 0.57 0.001% * 0.0175% (0.31 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HA LYS+ 112 22.95 +/- 0.45 0.000% * 0.0561% (0.99 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 = 237.9: * O T HA LYS+ 112 - HB2 LYS+ 112 2.85 +/- 0.18 99.565% * 98.8850% (1.00 10.00 6.00 237.91) = 100.000% kept HB2 HIS 122 - HB VAL 42 7.64 +/- 1.04 0.413% * 0.0748% (0.76 1.00 0.02 0.02) = 0.000% T HA LYS+ 112 - HB VAL 42 15.67 +/- 0.45 0.004% * 0.8336% (0.84 10.00 0.02 0.02) = 0.000% HB THR 46 - HB VAL 42 12.93 +/- 0.74 0.013% * 0.0539% (0.55 1.00 0.02 0.02) = 0.000% HB THR 46 - HB2 LYS+ 112 16.25 +/- 0.58 0.003% * 0.0640% (0.65 1.00 0.02 0.02) = 0.000% HB2 HIS 122 - HB2 LYS+ 112 17.50 +/- 0.64 0.002% * 0.0887% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.51 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 = 0.787, support = 4.86, residual support = 128.3: O T QG1 VAL 42 - HB VAL 42 2.12 +/- 0.02 78.628% * 40.6012% (0.70 10.00 4.13 86.06) = 72.153% kept * O T HG2 LYS+ 112 - HB2 LYS+ 112 2.69 +/- 0.26 21.368% * 57.6594% (1.00 10.00 6.74 237.91) = 27.847% kept T QG1 VAL 42 - HB2 LYS+ 112 13.59 +/- 0.35 0.001% * 0.4816% (0.84 10.00 0.02 0.02) = 0.000% T QB ALA 47 - HB2 LYS+ 112 13.34 +/- 0.61 0.001% * 0.4187% (0.73 10.00 0.02 0.02) = 0.000% T QB ALA 47 - HB VAL 42 14.91 +/- 0.36 0.001% * 0.3530% (0.61 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 112 - HB VAL 42 17.19 +/- 1.21 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 = 237.9: * O T HG3 LYS+ 112 - HB2 LYS+ 112 2.46 +/- 0.24 99.351% * 98.8037% (1.00 10.00 5.75 237.91) = 100.000% kept HG LEU 63 - HB VAL 42 6.17 +/- 0.80 0.549% * 0.0637% (0.64 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HB VAL 42 8.73 +/- 0.63 0.066% * 0.0208% (0.21 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 112 - HB VAL 42 17.74 +/- 0.71 0.001% * 0.8329% (0.84 10.00 0.02 0.02) = 0.000% QG2 VAL 108 - HB2 LYS+ 112 11.30 +/- 0.24 0.012% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% HG LEU 63 - HB2 LYS+ 112 13.21 +/- 0.96 0.006% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HB VAL 42 11.30 +/- 0.64 0.012% * 0.0313% (0.32 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HB VAL 42 15.05 +/- 0.49 0.002% * 0.0505% (0.51 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HB2 LYS+ 112 18.93 +/- 0.33 0.001% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HB2 LYS+ 112 25.86 +/- 0.55 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 = 0.77, support = 7.13, residual support = 237.9: O T HB3 LYS+ 112 - HB2 LYS+ 112 1.75 +/- 0.00 98.081% * 42.8460% (0.76 10.00 7.16 237.91) = 97.576% kept * O T HD2 LYS+ 112 - HB2 LYS+ 112 3.56 +/- 0.35 1.862% * 56.0644% (1.00 10.00 6.21 237.91) = 2.424% kept HB3 LEU 71 - HB VAL 42 7.48 +/- 0.37 0.017% * 0.0468% (0.84 1.00 0.02 2.29) = 0.000% HG3 LYS+ 111 - HB2 LYS+ 112 6.68 +/- 0.56 0.035% * 0.0210% (0.38 1.00 0.02 26.66) = 0.000% QG2 THR 94 - HB VAL 42 9.82 +/- 0.28 0.003% * 0.0378% (0.68 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 112 - HB VAL 42 18.39 +/- 1.00 0.000% * 0.4726% (0.84 10.00 0.02 0.02) = 0.000% T HB3 LYS+ 112 - HB VAL 42 18.11 +/- 0.72 0.000% * 0.3612% (0.64 10.00 0.02 0.02) = 0.000% QG2 THR 94 - HB2 LYS+ 112 12.87 +/- 0.29 0.001% * 0.0449% (0.80 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HB VAL 42 13.92 +/- 0.27 0.000% * 0.0146% (0.26 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB VAL 42 18.19 +/- 0.33 0.000% * 0.0177% (0.32 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HB2 LYS+ 112 19.57 +/- 0.55 0.000% * 0.0173% (0.31 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HB2 LYS+ 112 25.68 +/- 0.50 0.000% * 0.0556% (0.99 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 = 237.9: * O T HA LYS+ 112 - HG2 LYS+ 112 2.63 +/- 0.64 99.993% * 99.8459% (1.00 10.00 6.08 237.91) = 100.000% kept HB THR 46 - HG2 LYS+ 112 14.82 +/- 1.07 0.005% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HB2 HIS 122 - HG2 LYS+ 112 16.59 +/- 1.11 0.003% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.51 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 = 237.9: * O T HB2 LYS+ 112 - HG2 LYS+ 112 2.69 +/- 0.26 99.901% * 98.3538% (1.00 10.00 6.74 237.91) = 100.000% kept HB3 PRO 93 - HG2 LYS+ 112 9.48 +/- 1.07 0.076% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% T HB VAL 42 - HG2 LYS+ 112 17.19 +/- 1.21 0.002% * 0.9304% (0.95 10.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HG2 LYS+ 112 16.02 +/- 1.60 0.004% * 0.0930% (0.95 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HG2 LYS+ 112 16.75 +/- 0.87 0.002% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG2 LYS+ 112 13.51 +/- 1.18 0.010% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG2 LYS+ 112 18.26 +/- 0.78 0.001% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG2 LYS+ 112 17.47 +/- 1.05 0.002% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HG2 LYS+ 112 22.29 +/- 1.25 0.000% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% QB LEU 98 - HG2 LYS+ 112 19.91 +/- 0.98 0.001% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG2 LYS+ 112 20.77 +/- 1.16 0.001% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HG2 LYS+ 112 27.07 +/- 1.31 0.000% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HG2 LYS+ 112 29.55 +/- 1.31 0.000% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 12 - HG2 LYS+ 112 28.82 +/- 1.55 0.000% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.52 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 = 237.9: * O T HG3 LYS+ 112 - HG2 LYS+ 112 1.75 +/- 0.00 99.997% * 99.8009% (1.00 10.00 6.93 237.91) = 100.000% kept HG LEU 63 - HG2 LYS+ 112 11.93 +/- 1.34 0.001% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HG2 LYS+ 112 11.33 +/- 0.57 0.001% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HG2 LYS+ 112 18.53 +/- 1.02 0.000% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HG2 LYS+ 112 25.03 +/- 0.91 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 = 0.89, support = 6.71, residual support = 237.9: * O T HD2 LYS+ 112 - HG2 LYS+ 112 2.89 +/- 0.26 46.685% * 56.6026% (1.00 10.00 6.56 237.91) = 53.468% kept O T HB3 LYS+ 112 - HG2 LYS+ 112 2.81 +/- 0.19 53.164% * 43.2573% (0.76 10.00 6.89 237.91) = 46.532% kept HG3 LYS+ 111 - HG2 LYS+ 112 7.75 +/- 0.45 0.142% * 0.0212% (0.38 1.00 0.02 26.66) = 0.000% QG2 THR 94 - HG2 LYS+ 112 12.51 +/- 0.66 0.008% * 0.0453% (0.80 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HG2 LYS+ 112 19.08 +/- 0.91 0.001% * 0.0175% (0.31 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HG2 LYS+ 112 24.31 +/- 1.11 0.000% * 0.0561% (0.99 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 = 237.9: * O T HA LYS+ 112 - HG3 LYS+ 112 3.01 +/- 0.58 99.987% * 99.8459% (1.00 10.00 5.75 237.91) = 100.000% kept HB THR 46 - HG3 LYS+ 112 14.92 +/- 1.08 0.009% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HB2 HIS 122 - HG3 LYS+ 112 17.26 +/- 0.60 0.004% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.02 A, kept. Peak 1435 (1.37, 1.05, 25.56 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 237.9: * O T HB2 LYS+ 112 - HG3 LYS+ 112 2.46 +/- 0.24 99.918% * 98.3538% (1.00 10.00 5.75 237.91) = 100.000% kept HB3 PRO 93 - HG3 LYS+ 112 9.49 +/- 1.23 0.071% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% T HB VAL 42 - HG3 LYS+ 112 17.74 +/- 0.71 0.001% * 0.9304% (0.95 10.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HG3 LYS+ 112 16.53 +/- 1.39 0.001% * 0.0930% (0.95 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HG3 LYS+ 112 17.09 +/- 0.68 0.001% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 112 13.84 +/- 0.99 0.005% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG3 LYS+ 112 18.29 +/- 1.08 0.001% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HG3 LYS+ 112 22.68 +/- 0.92 0.000% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 112 18.02 +/- 0.61 0.001% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 112 21.21 +/- 1.27 0.000% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% QB LEU 98 - HG3 LYS+ 112 20.32 +/- 0.62 0.000% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HG3 LYS+ 112 27.54 +/- 1.08 0.000% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HG3 LYS+ 112 30.06 +/- 0.76 0.000% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 12 - HG3 LYS+ 112 29.26 +/- 1.17 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 = 237.9: * O T HG2 LYS+ 112 - HG3 LYS+ 112 1.75 +/- 0.00 99.998% * 99.8441% (1.00 10.00 6.93 237.91) = 100.000% kept QB ALA 47 - HG3 LYS+ 112 12.45 +/- 1.25 0.001% * 0.0725% (0.73 1.00 0.02 0.02) = 0.000% QG1 VAL 42 - HG3 LYS+ 112 13.05 +/- 0.58 0.001% * 0.0834% (0.84 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 = 0.977, support = 5.69, residual support = 237.9: * O T HD2 LYS+ 112 - HG3 LYS+ 112 2.48 +/- 0.15 71.301% * 78.8533% (1.00 10.00 5.55 237.91) = 90.378% kept O HB3 LYS+ 112 - HG3 LYS+ 112 2.89 +/- 0.10 28.568% * 20.9515% (0.76 1.00 6.95 237.91) = 9.622% kept HG3 LYS+ 111 - HG3 LYS+ 112 7.46 +/- 0.57 0.125% * 0.0296% (0.38 1.00 0.02 26.66) = 0.000% QG2 THR 94 - HG3 LYS+ 112 12.63 +/- 0.86 0.005% * 0.0631% (0.80 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HG3 LYS+ 112 19.18 +/- 1.22 0.000% * 0.0243% (0.31 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HG3 LYS+ 112 24.86 +/- 0.74 0.000% * 0.0782% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 2.49 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 = 5.51, residual support = 237.9: * T HA LYS+ 112 - HD2 LYS+ 112 4.11 +/- 0.56 99.943% * 99.8459% (1.00 10.00 5.51 237.91) = 100.000% kept HB THR 46 - HD2 LYS+ 112 16.15 +/- 0.95 0.036% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HB2 HIS 122 - HD2 LYS+ 112 17.34 +/- 1.25 0.022% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.01 A, kept. Peak 1440 (1.37, 1.20, 29.98 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 237.9: * O T HB2 LYS+ 112 - HD2 LYS+ 112 3.56 +/- 0.35 99.769% * 98.3538% (1.00 10.00 6.21 237.91) = 100.000% kept HB3 PRO 93 - HD2 LYS+ 112 11.05 +/- 1.20 0.157% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% T HB VAL 42 - HD2 LYS+ 112 18.39 +/- 1.00 0.007% * 0.9304% (0.95 10.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HD2 LYS+ 112 16.55 +/- 2.09 0.017% * 0.0930% (0.95 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HD2 LYS+ 112 18.11 +/- 0.99 0.007% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HD2 LYS+ 112 14.94 +/- 0.88 0.023% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 124 - HD2 LYS+ 112 17.59 +/- 1.31 0.009% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 84 - HD2 LYS+ 112 19.52 +/- 1.18 0.004% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HD2 LYS+ 112 23.60 +/- 0.88 0.001% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% QB LEU 98 - HD2 LYS+ 112 21.05 +/- 0.65 0.003% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HG LEU 98 - HD2 LYS+ 112 22.15 +/- 1.34 0.002% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HD2 LYS+ 112 28.32 +/- 1.10 0.000% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HD2 LYS+ 112 30.71 +/- 0.91 0.000% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 12 - HD2 LYS+ 112 29.40 +/- 1.72 0.000% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 4.60 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 = 6.56, residual support = 237.9: * O T HG2 LYS+ 112 - HD2 LYS+ 112 2.89 +/- 0.26 99.978% * 99.8441% (1.00 10.00 6.56 237.91) = 100.000% kept QB ALA 47 - HD2 LYS+ 112 13.71 +/- 1.30 0.012% * 0.0725% (0.73 1.00 0.02 0.02) = 0.000% QG1 VAL 42 - HD2 LYS+ 112 13.69 +/- 0.71 0.010% * 0.0834% (0.84 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 = 5.55, residual support = 237.9: * O T HG3 LYS+ 112 - HD2 LYS+ 112 2.48 +/- 0.15 99.983% * 99.8009% (1.00 10.00 5.55 237.91) = 100.000% kept HG LEU 63 - HD2 LYS+ 112 12.92 +/- 1.36 0.007% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HD2 LYS+ 112 12.52 +/- 1.21 0.009% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HD2 LYS+ 112 19.65 +/- 0.82 0.000% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HD2 LYS+ 112 26.25 +/- 1.03 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.43 A violated in 0 structures by 0.08 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 2.52 +/- 0.09 100.000% *100.0000% (1.00 10.00 2.00 13.57) = 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 2.52 +/- 0.09 99.953% * 99.1713% (1.00 10.00 2.00 13.57) = 100.000% kept T HA PHE 59 - QB ASP- 113 11.17 +/- 0.46 0.014% * 0.5615% (0.57 10.00 0.02 0.02) = 0.000% HA ILE 56 - QB ASP- 113 9.81 +/- 0.42 0.031% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HA LEU 123 - QB ASP- 113 15.37 +/- 0.31 0.002% * 0.0522% (0.53 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - QB ASP- 113 20.02 +/- 0.28 0.000% * 0.0828% (0.84 1.00 0.02 0.02) = 0.000% HA ASN 35 - QB ASP- 113 26.14 +/- 0.47 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 = 0.934, support = 3.12, residual support = 43.4: * O T QB GLU- 114 - HA GLU- 114 2.25 +/- 0.10 73.026% * 63.8790% (0.97 10.00 3.00 37.99) = 95.989% kept O T HB2 LEU 115 - HA LEU 115 2.73 +/- 0.11 23.529% * 6.0284% (0.09 10.00 6.25 232.47) = 2.919% kept T QB GLU- 114 - HA LEU 115 4.33 +/- 0.37 1.802% * 29.3979% (0.44 10.00 4.87 16.18) = 1.090% kept HB2 LYS+ 111 - HA GLU- 114 4.58 +/- 0.34 1.166% * 0.0481% (0.73 1.00 0.02 5.35) = 0.001% T HB2 LEU 115 - HA GLU- 114 5.58 +/- 0.05 0.310% * 0.1310% (0.20 10.00 0.02 16.18) = 0.001% HB2 LYS+ 111 - HA LEU 115 6.36 +/- 0.31 0.152% * 0.0221% (0.33 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HA LEU 115 9.96 +/- 0.70 0.011% * 0.0068% (0.10 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HA GLU- 114 13.62 +/- 0.81 0.002% * 0.0147% (0.22 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA LEU 115 17.59 +/- 1.31 0.000% * 0.0264% (0.40 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA GLU- 114 20.99 +/- 1.61 0.000% * 0.0574% (0.87 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA LEU 115 18.41 +/- 0.57 0.000% * 0.0244% (0.37 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA LEU 115 19.05 +/- 0.45 0.000% * 0.0281% (0.42 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA LEU 115 20.01 +/- 0.88 0.000% * 0.0244% (0.37 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA GLU- 114 23.32 +/- 0.50 0.000% * 0.0611% (0.92 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA LEU 115 18.22 +/- 0.94 0.000% * 0.0125% (0.19 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA GLU- 114 23.08 +/- 0.60 0.000% * 0.0530% (0.80 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA GLU- 114 23.70 +/- 0.96 0.000% * 0.0530% (0.80 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA GLU- 114 21.81 +/- 1.34 0.000% * 0.0272% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA GLU- 114 32.30 +/- 0.37 0.000% * 0.0626% (0.95 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA LEU 115 28.82 +/- 0.46 0.000% * 0.0288% (0.44 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA LEU 115 23.12 +/- 0.69 0.000% * 0.0041% (0.06 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA GLU- 114 26.98 +/- 0.75 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 = 0.866, support = 3.7, residual support = 32.7: * O T QG GLU- 114 - HA GLU- 114 3.13 +/- 0.24 58.660% * 68.1764% (1.00 10.00 3.50 37.99) = 75.523% kept T QG GLU- 114 - HA LEU 115 3.88 +/- 1.23 41.311% * 31.3756% (0.46 10.00 4.32 16.18) = 24.477% kept HG2 MET 92 - HA GLU- 114 15.17 +/- 1.22 0.005% * 0.0682% (1.00 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HA LEU 115 13.92 +/- 1.23 0.008% * 0.0314% (0.46 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HA LEU 115 13.08 +/- 0.63 0.011% * 0.0216% (0.32 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HA GLU- 114 15.27 +/- 0.67 0.004% * 0.0469% (0.69 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HA LEU 115 22.18 +/- 0.44 0.000% * 0.0308% (0.45 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HA GLU- 114 25.79 +/- 0.41 0.000% * 0.0670% (0.98 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA GLU- 114 31.01 +/- 0.84 0.000% * 0.0682% (1.00 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA LEU 115 28.12 +/- 0.99 0.000% * 0.0314% (0.46 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HA GLU- 114 33.98 +/- 0.40 0.000% * 0.0333% (0.49 1.00 0.02 0.02) = 0.000% QB MET 11 - HA GLU- 114 32.87 +/- 2.31 0.000% * 0.0233% (0.34 1.00 0.02 0.02) = 0.000% QB MET 11 - HA LEU 115 29.32 +/- 2.06 0.000% * 0.0107% (0.16 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HA LEU 115 30.60 +/- 0.49 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 = 0.96, support = 3.03, residual support = 37.6: * O T HA GLU- 114 - QB GLU- 114 2.25 +/- 0.10 97.381% * 59.0968% (0.97 10.00 3.00 37.99) = 98.194% kept T HA LEU 115 - QB GLU- 114 4.33 +/- 0.37 2.607% * 40.5940% (0.66 10.00 4.87 16.18) = 1.806% kept T HA ARG+ 54 - QB GLU- 114 14.06 +/- 0.62 0.002% * 0.1035% (0.17 10.00 0.02 0.02) = 0.000% HA CYS 53 - QB GLU- 114 10.83 +/- 0.64 0.010% * 0.0117% (0.19 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QB GLU- 114 18.38 +/- 0.49 0.000% * 0.0570% (0.93 1.00 0.02 0.02) = 0.000% HA ALA 34 - QB GLU- 114 21.29 +/- 0.63 0.000% * 0.0494% (0.81 1.00 0.02 0.02) = 0.000% HA ASN 28 - QB GLU- 114 22.32 +/- 0.63 0.000% * 0.0382% (0.62 1.00 0.02 0.02) = 0.000% HA THR 26 - QB GLU- 114 25.27 +/- 0.59 0.000% * 0.0494% (0.81 1.00 0.02 0.02) = 0.000% Distance limit 2.80 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 = 3.55, residual support = 38.0: * O T QG GLU- 114 - QB GLU- 114 2.11 +/- 0.04 99.992% * 99.1187% (0.96 10.00 3.55 37.99) = 100.000% kept HG2 MET 92 - QB GLU- 114 11.64 +/- 1.06 0.004% * 0.0991% (0.96 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - QB GLU- 114 11.98 +/- 0.77 0.003% * 0.0682% (0.66 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - QB GLU- 114 21.45 +/- 0.67 0.000% * 0.0974% (0.95 1.00 0.02 0.02) = 0.000% T HG3 GLU- 25 - QB GLU- 114 29.01 +/- 0.55 0.000% * 0.4835% (0.47 10.00 0.02 0.02) = 0.000% HG3 GLU- 36 - QB GLU- 114 27.27 +/- 0.81 0.000% * 0.0991% (0.96 1.00 0.02 0.02) = 0.000% QB MET 11 - QB GLU- 114 29.39 +/- 2.23 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 = 0.896, support = 3.77, residual support = 30.9: * O T HA GLU- 114 - QG GLU- 114 3.13 +/- 0.24 58.635% * 59.1519% (1.00 10.00 3.50 37.99) = 67.402% kept T HA LEU 115 - QG GLU- 114 3.88 +/- 1.23 41.283% * 40.6319% (0.69 10.00 4.32 16.18) = 32.598% kept HA CYS 53 - QG GLU- 114 9.81 +/- 0.98 0.068% * 0.0117% (0.20 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - QG GLU- 114 13.03 +/- 1.08 0.012% * 0.0104% (0.17 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QG GLU- 114 18.60 +/- 0.95 0.001% * 0.0571% (0.96 1.00 0.02 0.02) = 0.000% HA ALA 34 - QG GLU- 114 21.29 +/- 0.87 0.001% * 0.0494% (0.83 1.00 0.02 0.02) = 0.000% HA ASN 28 - QG GLU- 114 22.11 +/- 0.86 0.000% * 0.0383% (0.65 1.00 0.02 0.02) = 0.000% HA THR 26 - QG GLU- 114 24.85 +/- 0.94 0.000% * 0.0494% (0.83 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.03 A, kept. Peak 1455 (2.00, 2.31, 37.32 ppm): 11 chemical-shift based assignments, quality = 0.952, support = 3.48, residual support = 36.9: * O T QB GLU- 114 - QG GLU- 114 2.11 +/- 0.04 61.018% * 89.2781% (0.96 10.00 3.55 37.99) = 96.604% kept HB2 LYS+ 111 - QG GLU- 114 2.46 +/- 0.50 34.131% * 4.9738% (0.72 1.00 1.48 5.35) = 3.010% kept HB2 LEU 115 - QG GLU- 114 3.90 +/- 1.16 4.846% * 4.4881% (0.20 1.00 4.90 16.18) = 0.386% HG3 PRO 58 - QG GLU- 114 11.26 +/- 1.28 0.004% * 0.0206% (0.22 1.00 0.02 0.02) = 0.000% T HB3 GLU- 25 - QG GLU- 114 27.11 +/- 0.87 0.000% * 0.8751% (0.94 10.00 0.02 0.02) = 0.000% HG2 PRO 68 - QG GLU- 114 19.24 +/- 1.28 0.000% * 0.0802% (0.87 1.00 0.02 0.02) = 0.000% HB ILE 19 - QG GLU- 114 19.68 +/- 1.14 0.000% * 0.0854% (0.92 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QG GLU- 114 19.76 +/- 1.24 0.000% * 0.0741% (0.80 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QG GLU- 114 20.92 +/- 1.08 0.000% * 0.0741% (0.80 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QG GLU- 114 19.85 +/- 1.01 0.000% * 0.0380% (0.41 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - QG GLU- 114 22.85 +/- 1.03 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 = 0.656, support = 5.54, residual support = 188.4: * O T HB2 LEU 115 - HA LEU 115 2.73 +/- 0.11 19.672% * 69.1361% (0.84 10.00 6.25 232.47) = 75.902% kept O T QB GLU- 114 - HA GLU- 114 2.25 +/- 0.10 60.831% * 5.8384% (0.07 10.00 3.00 37.99) = 19.821% kept O HB3 ARG+ 54 - HA ARG+ 54 2.84 +/- 0.28 17.641% * 2.5667% (0.13 1.00 4.76 162.06) = 2.527% kept T QB GLU- 114 - HA LEU 115 4.33 +/- 0.37 1.467% * 21.3387% (0.26 10.00 4.87 16.18) = 1.746% kept T HB2 LEU 115 - HA GLU- 114 5.58 +/- 0.05 0.256% * 0.1892% (0.23 10.00 0.02 16.18) = 0.003% HG3 PRO 58 - HA ARG+ 54 6.56 +/- 0.58 0.112% * 0.0387% (0.47 1.00 0.02 0.02) = 0.000% T HB2 LEU 115 - HA ARG+ 54 11.28 +/- 0.36 0.004% * 0.3876% (0.47 10.00 0.02 0.02) = 0.000% HG3 PRO 58 - HA LEU 115 9.96 +/- 0.70 0.009% * 0.0690% (0.83 1.00 0.02 0.02) = 0.000% T QB GLU- 114 - HA ARG+ 54 14.06 +/- 0.62 0.001% * 0.1196% (0.14 10.00 0.02 0.02) = 0.000% HB2 LEU 67 - HA LEU 115 13.25 +/- 0.94 0.002% * 0.0554% (0.67 1.00 0.02 0.02) = 0.000% HB VAL 18 - HA LEU 115 14.62 +/- 0.79 0.001% * 0.0364% (0.44 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HA GLU- 114 13.62 +/- 0.81 0.001% * 0.0189% (0.23 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA LEU 115 13.87 +/- 0.71 0.001% * 0.0192% (0.23 1.00 0.02 0.02) = 0.000% HB VAL 18 - HA ARG+ 54 14.92 +/- 1.01 0.001% * 0.0204% (0.25 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA LEU 115 17.59 +/- 1.31 0.000% * 0.0310% (0.37 1.00 0.02 0.02) = 0.000% HB2 LEU 67 - HA GLU- 114 17.00 +/- 0.98 0.000% * 0.0151% (0.18 1.00 0.02 0.02) = 0.000% HB2 LEU 67 - HA ARG+ 54 19.27 +/- 1.07 0.000% * 0.0310% (0.37 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA LEU 115 19.05 +/- 0.45 0.000% * 0.0259% (0.31 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA GLU- 114 16.68 +/- 0.66 0.000% * 0.0053% (0.06 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA ARG+ 54 19.79 +/- 0.64 0.000% * 0.0145% (0.18 1.00 0.02 0.02) = 0.000% HB VAL 18 - HA GLU- 114 19.23 +/- 0.83 0.000% * 0.0100% (0.12 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA ARG+ 54 23.05 +/- 1.59 0.000% * 0.0174% (0.21 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA GLU- 114 20.99 +/- 1.61 0.000% * 0.0085% (0.10 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA GLU- 114 23.32 +/- 0.50 0.000% * 0.0071% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 2.71 A violated in 0 structures by 0.00 A, kept. Peak 1459 (1.48, 4.12, 59.41 ppm): 30 chemical-shift based assignments, quality = 0.373, support = 6.38, residual support = 232.5: O T HB3 LEU 115 - HA LEU 115 2.27 +/- 0.17 88.920% * 25.2077% (0.26 10.00 6.39 232.47) = 75.358% kept * O T HG LEU 115 - HA LEU 115 3.55 +/- 0.45 10.345% * 70.8443% (0.72 10.00 6.38 232.47) = 24.640% kept T HG LEU 115 - HA GLU- 114 6.45 +/- 0.57 0.186% * 0.1938% (0.20 10.00 0.02 16.18) = 0.001% T HB3 LEU 115 - HA GLU- 114 6.39 +/- 0.20 0.170% * 0.0690% (0.07 10.00 0.02 16.18) = 0.000% QB ALA 120 - HA LEU 115 7.16 +/- 0.26 0.087% * 0.0708% (0.72 1.00 0.02 0.02) = 0.000% T HG LEU 115 - HA ARG+ 54 11.53 +/- 0.51 0.005% * 0.3972% (0.41 10.00 0.02 0.02) = 0.000% QB ALA 120 - HA GLU- 114 7.26 +/- 0.27 0.080% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA LEU 115 7.37 +/- 0.72 0.084% * 0.0182% (0.19 1.00 0.02 0.02) = 0.000% T HB3 LEU 115 - HA ARG+ 54 11.17 +/- 0.50 0.006% * 0.1413% (0.14 10.00 0.02 0.02) = 0.000% T HG LEU 67 - HA LEU 115 13.57 +/- 1.76 0.002% * 0.3358% (0.34 10.00 0.02 0.02) = 0.000% T HB3 LEU 40 - HA LEU 115 15.23 +/- 0.52 0.001% * 0.8095% (0.83 10.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA GLU- 114 7.75 +/- 1.49 0.103% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% T HG LEU 40 - HA LEU 115 13.62 +/- 0.46 0.002% * 0.2521% (0.26 10.00 0.02 0.02) = 0.000% T HB3 LEU 40 - HA GLU- 114 17.78 +/- 0.38 0.000% * 0.2215% (0.23 10.00 0.02 0.02) = 0.000% T QG2 THR 26 - HA LEU 115 19.55 +/- 0.39 0.000% * 0.2786% (0.28 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA ARG+ 54 13.69 +/- 0.46 0.002% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% T HG LEU 40 - HA GLU- 114 16.22 +/- 0.51 0.001% * 0.0690% (0.07 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LEU 115 15.68 +/- 0.68 0.001% * 0.0495% (0.51 1.00 0.02 0.02) = 0.000% T HG LEU 67 - HA ARG+ 54 20.10 +/- 1.15 0.000% * 0.1883% (0.19 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA LEU 115 14.37 +/- 0.79 0.001% * 0.0227% (0.23 1.00 0.02 0.02) = 0.000% T HB3 LEU 40 - HA ARG+ 54 23.91 +/- 0.86 0.000% * 0.4539% (0.46 10.00 0.02 0.02) = 0.000% QB ALA 120 - HA ARG+ 54 16.64 +/- 0.37 0.001% * 0.0397% (0.41 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA ARG+ 54 14.51 +/- 1.07 0.001% * 0.0127% (0.13 1.00 0.02 0.02) = 0.000% T HG LEU 40 - HA ARG+ 54 22.43 +/- 0.89 0.000% * 0.1413% (0.14 10.00 0.02 0.02) = 0.000% T QG2 THR 26 - HA GLU- 114 22.84 +/- 0.33 0.000% * 0.0762% (0.08 10.00 0.02 0.02) = 0.000% HG LEU 67 - HA GLU- 114 17.10 +/- 2.08 0.001% * 0.0092% (0.09 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA ARG+ 54 18.99 +/- 0.46 0.000% * 0.0156% (0.16 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA GLU- 114 20.08 +/- 0.60 0.000% * 0.0136% (0.14 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA ARG+ 54 19.87 +/- 0.88 0.000% * 0.0102% (0.10 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA GLU- 114 18.89 +/- 0.74 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 = 0.828, support = 6.22, residual support = 229.9: * T QD1 LEU 115 - HA LEU 115 3.93 +/- 0.32 93.921% * 78.0672% (0.84 10.00 6.25 232.47) = 98.793% kept T QD1 LEU 115 - HA GLU- 114 6.72 +/- 0.26 4.157% * 21.3596% (0.23 10.00 4.35 16.18) = 1.196% kept T QD1 LEU 115 - HA ARG+ 54 7.87 +/- 0.70 1.792% * 0.4377% (0.47 10.00 0.02 0.02) = 0.011% QG1 VAL 75 - HA LEU 115 14.07 +/- 0.86 0.051% * 0.0738% (0.79 1.00 0.02 0.02) = 0.000% QG1 VAL 75 - HA ARG+ 54 13.62 +/- 0.56 0.062% * 0.0414% (0.44 1.00 0.02 0.02) = 0.000% QG1 VAL 75 - HA GLU- 114 16.85 +/- 0.75 0.017% * 0.0202% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.25 A, kept. Peak 1461 (0.59, 4.12, 59.41 ppm): 21 chemical-shift based assignments, quality = 0.806, support = 7.5, residual support = 232.4: * T QD2 LEU 115 - HA LEU 115 3.18 +/- 0.31 88.745% * 98.3778% (0.81 10.00 7.50 232.47) = 99.983% kept T QD2 LEU 115 - HA GLU- 114 5.97 +/- 0.42 2.868% * 0.2692% (0.22 10.00 0.02 16.18) = 0.009% QD1 LEU 63 - HA LEU 115 5.35 +/- 0.28 4.833% * 0.0964% (0.79 1.00 0.02 0.02) = 0.005% QD2 LEU 63 - HA LEU 115 5.92 +/- 0.74 2.823% * 0.0383% (0.31 1.00 0.02 0.02) = 0.001% T QD2 LEU 115 - HA ARG+ 54 9.57 +/- 0.40 0.149% * 0.5516% (0.45 10.00 0.02 0.02) = 0.001% QD1 LEU 63 - HA GLU- 114 8.92 +/- 0.41 0.219% * 0.0264% (0.22 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HA LEU 115 11.38 +/- 0.54 0.048% * 0.0779% (0.64 1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HA ARG+ 54 11.67 +/- 0.67 0.043% * 0.0541% (0.44 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HA GLU- 114 9.14 +/- 0.74 0.191% * 0.0105% (0.09 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HA LEU 115 15.50 +/- 0.46 0.007% * 0.0964% (0.79 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HA GLU- 114 12.14 +/- 0.39 0.032% * 0.0213% (0.17 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HA ARG+ 54 13.08 +/- 0.97 0.021% * 0.0215% (0.18 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HA LEU 115 18.91 +/- 0.72 0.002% * 0.0964% (0.79 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HA ARG+ 54 17.87 +/- 0.50 0.003% * 0.0541% (0.44 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HA ARG+ 54 18.40 +/- 0.69 0.003% * 0.0541% (0.44 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HA LEU 115 17.36 +/- 0.86 0.004% * 0.0315% (0.26 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HA GLU- 114 18.53 +/- 0.50 0.002% * 0.0264% (0.22 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HA ARG+ 54 20.78 +/- 0.67 0.001% * 0.0437% (0.36 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HA ARG+ 54 18.70 +/- 0.49 0.002% * 0.0176% (0.14 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HA GLU- 114 21.64 +/- 0.74 0.001% * 0.0264% (0.22 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HA GLU- 114 19.70 +/- 0.73 0.002% * 0.0086% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 3 structures by 0.25 A, kept. Peak 1462 (4.12, 1.98, 42.01 ppm): 9 chemical-shift based assignments, quality = 0.835, support = 6.25, residual support = 232.5: * O T HA LEU 115 - HB2 LEU 115 2.73 +/- 0.11 98.572% * 98.0930% (0.84 10.00 6.25 232.47) = 99.994% kept T HA GLU- 114 - HB2 LEU 115 5.58 +/- 0.05 1.404% * 0.4006% (0.34 10.00 0.02 16.18) = 0.006% T HA ARG+ 54 - HB2 LEU 115 11.28 +/- 0.36 0.021% * 1.0841% (0.92 10.00 0.02 0.02) = 0.000% HA ALA 124 - HB2 LEU 115 17.80 +/- 0.50 0.001% * 0.0981% (0.84 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HB2 LEU 115 21.88 +/- 0.99 0.000% * 0.0572% (0.49 1.00 0.02 0.02) = 0.000% HA ALA 34 - HB2 LEU 115 23.33 +/- 0.58 0.000% * 0.0807% (0.69 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB2 LEU 115 21.53 +/- 0.50 0.000% * 0.0483% (0.41 1.00 0.02 0.02) = 0.000% HA ASN 28 - HB2 LEU 115 24.77 +/- 0.67 0.000% * 0.1019% (0.87 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HB2 LEU 115 29.26 +/- 0.69 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 = 0.427, support = 6.17, residual support = 232.5: O T HB3 LEU 115 - HB2 LEU 115 1.75 +/- 0.00 91.226% * 25.8976% (0.31 10.00 6.15 232.47) = 78.741% kept * O T HG LEU 115 - HB2 LEU 115 2.64 +/- 0.22 8.764% * 72.7830% (0.87 10.00 6.25 232.47) = 21.259% kept QB ALA 120 - HB2 LEU 115 8.56 +/- 0.26 0.007% * 0.0728% (0.87 1.00 0.02 0.02) = 0.000% T HB3 LEU 40 - HB2 LEU 115 17.68 +/- 0.64 0.000% * 0.8316% (0.99 10.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB2 LEU 115 9.88 +/- 0.75 0.003% * 0.0187% (0.22 1.00 0.02 0.02) = 0.000% T HG LEU 40 - HB2 LEU 115 16.05 +/- 0.54 0.000% * 0.2590% (0.31 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HB2 LEU 115 16.05 +/- 0.84 0.000% * 0.0509% (0.61 1.00 0.02 0.02) = 0.000% HG LEU 67 - HB2 LEU 115 15.46 +/- 1.58 0.000% * 0.0345% (0.41 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB2 LEU 115 14.93 +/- 0.77 0.000% * 0.0233% (0.28 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LEU 115 20.31 +/- 0.55 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 = 232.5: * O T QD1 LEU 115 - HB2 LEU 115 2.39 +/- 0.26 99.996% * 99.9055% (1.00 10.00 6.00 232.47) = 100.000% kept QG1 VAL 75 - HB2 LEU 115 14.38 +/- 1.00 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 = 232.5: * O T QD2 LEU 115 - HB2 LEU 115 2.91 +/- 0.45 98.627% * 99.5578% (0.97 10.00 7.24 232.47) = 99.999% kept QD1 LEU 63 - HB2 LEU 115 6.85 +/- 0.30 0.732% * 0.0976% (0.95 1.00 0.02 0.02) = 0.001% QD2 LEU 63 - HB2 LEU 115 7.62 +/- 0.85 0.621% * 0.0387% (0.38 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HB2 LEU 115 13.61 +/- 0.59 0.013% * 0.0788% (0.76 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HB2 LEU 115 16.71 +/- 0.62 0.004% * 0.0976% (0.95 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LEU 115 19.45 +/- 0.83 0.002% * 0.0976% (0.95 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 LEU 115 18.14 +/- 0.91 0.002% * 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 = 0.724, support = 6.38, residual support = 232.4: * O T HA LEU 115 - HG LEU 115 3.55 +/- 0.45 94.681% * 97.1402% (0.72 10.00 6.38 232.47) = 99.981% kept T HA GLU- 114 - HG LEU 115 6.45 +/- 0.57 3.961% * 0.3967% (0.30 10.00 0.02 16.18) = 0.017% T HA ARG+ 54 - HG LEU 115 11.53 +/- 0.51 0.098% * 1.0736% (0.80 10.00 0.02 0.02) = 0.001% HA ALA 34 - HG LEU 40 8.72 +/- 0.78 0.594% * 0.0271% (0.20 1.00 0.02 0.02) = 0.000% T HA LEU 115 - HG LEU 40 13.62 +/- 0.46 0.036% * 0.3299% (0.25 10.00 0.02 0.02) = 0.000% HA1 GLY 101 - HG LEU 40 9.23 +/- 1.08 0.462% * 0.0192% (0.14 1.00 0.02 0.02) = 0.000% HA ALA 124 - HG LEU 40 12.53 +/- 1.78 0.085% * 0.0330% (0.25 1.00 0.02 0.02) = 0.000% T HA GLU- 114 - HG LEU 40 16.22 +/- 0.51 0.012% * 0.1347% (0.10 10.00 0.02 0.02) = 0.000% HA ALA 124 - HG LEU 115 16.59 +/- 0.55 0.010% * 0.0971% (0.72 1.00 0.02 0.02) = 0.000% HA ASN 28 - HG LEU 40 15.02 +/- 0.96 0.021% * 0.0343% (0.26 1.00 0.02 0.02) = 0.000% T HA ARG+ 54 - HG LEU 40 22.43 +/- 0.89 0.002% * 0.3646% (0.27 10.00 0.02 0.02) = 0.000% HA GLU- 36 - HG LEU 40 14.09 +/- 0.47 0.030% * 0.0122% (0.09 1.00 0.02 0.02) = 0.000% HA ALA 34 - HG LEU 115 23.43 +/- 1.26 0.001% * 0.0799% (0.60 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HG LEU 115 22.55 +/- 1.11 0.002% * 0.0566% (0.42 1.00 0.02 0.02) = 0.000% HA ASN 28 - HG LEU 115 25.60 +/- 1.43 0.001% * 0.1009% (0.75 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HG LEU 115 23.07 +/- 1.01 0.001% * 0.0478% (0.36 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HG LEU 40 22.04 +/- 1.28 0.002% * 0.0162% (0.12 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HG LEU 115 29.47 +/- 1.19 0.000% * 0.0359% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.03 A, kept. Peak 1468 (1.98, 1.48, 26.92 ppm): 16 chemical-shift based assignments, quality = 0.867, support = 6.25, residual support = 232.5: * O T HB2 LEU 115 - HG LEU 115 2.64 +/- 0.22 98.168% * 98.2266% (0.87 10.00 6.25 232.47) = 99.998% kept T HB2 LEU 67 - HG LEU 40 7.01 +/- 1.26 0.529% * 0.2671% (0.24 10.00 0.02 0.02) = 0.001% HG3 PRO 58 - HG LEU 115 7.50 +/- 1.04 0.452% * 0.0980% (0.87 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG LEU 115 6.14 +/- 0.64 0.737% * 0.0303% (0.27 1.00 0.02 16.18) = 0.000% T HB2 LEU 67 - HG LEU 115 14.31 +/- 1.58 0.007% * 0.7865% (0.69 10.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG LEU 40 10.92 +/- 2.21 0.051% * 0.0150% (0.13 1.00 0.02 0.02) = 0.000% T HB2 LEU 115 - HG LEU 40 16.05 +/- 0.54 0.002% * 0.3336% (0.29 10.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HG LEU 115 11.95 +/- 0.54 0.012% * 0.0273% (0.24 1.00 0.02 0.02) = 0.000% HB VAL 18 - HG LEU 40 11.84 +/- 1.51 0.017% * 0.0176% (0.16 1.00 0.02 0.02) = 0.000% HB VAL 18 - HG LEU 115 15.22 +/- 1.41 0.004% * 0.0517% (0.46 1.00 0.02 0.02) = 0.000% HB ILE 19 - HG LEU 40 12.46 +/- 1.47 0.013% * 0.0125% (0.11 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG LEU 115 18.19 +/- 1.36 0.001% * 0.0440% (0.39 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG LEU 40 14.47 +/- 0.66 0.004% * 0.0103% (0.09 1.00 0.02 0.02) = 0.000% HB ILE 19 - HG LEU 115 20.25 +/- 1.42 0.001% * 0.0369% (0.33 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HG LEU 40 19.35 +/- 0.63 0.001% * 0.0333% (0.29 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HG LEU 40 24.25 +/- 0.89 0.000% * 0.0093% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.05 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 = 6.14, residual support = 232.5: * O T QD1 LEU 115 - HG LEU 115 2.12 +/- 0.01 99.996% * 99.5358% (0.87 10.00 6.14 232.47) = 100.000% kept T QD1 LEU 115 - HG LEU 40 13.91 +/- 0.90 0.001% * 0.3381% (0.29 10.00 0.02 0.02) = 0.000% QG1 VAL 75 - HG LEU 115 15.40 +/- 1.20 0.001% * 0.0942% (0.82 1.00 0.02 0.02) = 0.000% QG1 VAL 75 - HG LEU 40 13.77 +/- 1.13 0.002% * 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 = 7.34, residual support = 232.5: * O T QD2 LEU 115 - HG LEU 115 2.09 +/- 0.01 96.848% * 99.0740% (0.84 10.00 7.34 232.47) = 99.999% kept QD1 LEU 104 - HG LEU 40 4.73 +/- 0.99 2.569% * 0.0266% (0.23 1.00 0.02 0.02) = 0.001% QD1 LEU 63 - HG LEU 115 6.83 +/- 1.31 0.235% * 0.0971% (0.82 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HG LEU 115 7.21 +/- 1.21 0.098% * 0.0385% (0.33 1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HG LEU 40 7.09 +/- 0.59 0.074% * 0.0330% (0.28 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HG LEU 40 6.62 +/- 1.05 0.151% * 0.0131% (0.11 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HG LEU 40 9.07 +/- 1.11 0.019% * 0.0330% (0.28 1.00 0.02 0.02) = 0.000% T QD2 LEU 115 - HG LEU 40 12.95 +/- 0.56 0.002% * 0.3365% (0.28 10.00 0.02 0.02) = 0.000% QD1 LEU 104 - HG LEU 115 13.78 +/- 0.69 0.001% * 0.0785% (0.66 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HG LEU 115 17.14 +/- 1.09 0.000% * 0.0971% (0.82 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HG LEU 40 16.02 +/- 1.37 0.001% * 0.0330% (0.28 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HG LEU 40 14.18 +/- 1.45 0.001% * 0.0108% (0.09 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HG LEU 115 20.39 +/- 1.05 0.000% * 0.0971% (0.82 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HG LEU 115 19.19 +/- 1.02 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 = 0.826, support = 6.21, residual support = 228.6: * T HA LEU 115 - QD1 LEU 115 3.93 +/- 0.32 93.986% * 70.2377% (0.84 10.00 6.25 232.47) = 98.204% kept T HA GLU- 114 - QD1 LEU 115 6.72 +/- 0.26 4.161% * 28.6837% (0.34 10.00 4.35 16.18) = 1.775% kept T HA ARG+ 54 - QD1 LEU 115 7.87 +/- 0.70 1.793% * 0.7762% (0.92 10.00 0.02 0.02) = 0.021% HA ALA 124 - QD1 LEU 115 15.08 +/- 0.65 0.031% * 0.0702% (0.84 1.00 0.02 0.02) = 0.000% HA ALA 34 - QD1 LEU 115 19.70 +/- 0.89 0.006% * 0.0578% (0.69 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QD1 LEU 115 18.28 +/- 0.71 0.010% * 0.0346% (0.41 1.00 0.02 0.02) = 0.000% HA ASN 28 - QD1 LEU 115 21.05 +/- 0.99 0.004% * 0.0729% (0.87 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QD1 LEU 115 19.26 +/- 1.10 0.007% * 0.0409% (0.49 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QD1 LEU 115 24.85 +/- 0.88 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 = 232.5: * O T HB2 LEU 115 - QD1 LEU 115 2.39 +/- 0.26 96.265% * 99.6279% (1.00 10.00 6.00 232.47) = 99.997% kept HG3 PRO 58 - QD1 LEU 115 4.78 +/- 0.71 3.131% * 0.0994% (1.00 1.00 0.02 0.02) = 0.003% QB GLU- 114 - QD1 LEU 115 5.90 +/- 0.51 0.512% * 0.0307% (0.31 1.00 0.02 16.18) = 0.000% HB3 ARG+ 54 - QD1 LEU 115 8.27 +/- 0.95 0.060% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HB2 LEU 67 - QD1 LEU 115 12.18 +/- 1.09 0.015% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HB VAL 18 - QD1 LEU 115 11.98 +/- 0.85 0.013% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QD1 LEU 115 15.47 +/- 1.01 0.002% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HB ILE 19 - QD1 LEU 115 16.32 +/- 0.78 0.001% * 0.0374% (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 1474 (1.48, 0.43, 25.13 ppm): 10 chemical-shift based assignments, quality = 0.783, support = 6.14, residual support = 232.5: * O T HG LEU 115 - QD1 LEU 115 2.12 +/- 0.01 66.674% * 72.7830% (0.87 10.00 6.14 232.47) = 84.922% kept O T HB3 LEU 115 - QD1 LEU 115 2.40 +/- 0.17 33.270% * 25.8976% (0.31 10.00 6.15 232.47) = 15.078% kept QB ALA 120 - QD1 LEU 115 7.64 +/- 0.59 0.039% * 0.0728% (0.87 1.00 0.02 0.02) = 0.000% T HB3 LEU 40 - QD1 LEU 115 15.20 +/- 0.97 0.001% * 0.8316% (0.99 10.00 0.02 0.02) = 0.000% T HG LEU 40 - QD1 LEU 115 13.91 +/- 0.90 0.001% * 0.2590% (0.31 10.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QD1 LEU 115 9.54 +/- 0.39 0.008% * 0.0187% (0.22 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD1 LEU 115 10.99 +/- 0.84 0.004% * 0.0233% (0.28 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD1 LEU 115 12.70 +/- 0.90 0.002% * 0.0509% (0.61 1.00 0.02 0.02) = 0.000% HG LEU 67 - QD1 LEU 115 12.56 +/- 1.33 0.002% * 0.0345% (0.41 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QD1 LEU 115 16.70 +/- 0.63 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 = 232.5: * O T QD2 LEU 115 - QD1 LEU 115 2.06 +/- 0.04 99.440% * 99.5578% (0.97 10.00 7.24 232.47) = 100.000% kept QD1 LEU 63 - QD1 LEU 115 5.78 +/- 0.84 0.398% * 0.0976% (0.95 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - QD1 LEU 115 6.41 +/- 0.91 0.158% * 0.0387% (0.38 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - QD1 LEU 115 12.33 +/- 0.71 0.002% * 0.0788% (0.76 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - QD1 LEU 115 13.99 +/- 0.68 0.001% * 0.0976% (0.95 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - QD1 LEU 115 16.34 +/- 0.76 0.000% * 0.0976% (0.95 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - QD1 LEU 115 15.52 +/- 0.80 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 = 0.806, support = 7.5, residual support = 232.4: * T HA LEU 115 - QD2 LEU 115 3.18 +/- 0.31 96.584% * 98.0930% (0.81 10.00 7.50 232.47) = 99.984% kept T HA GLU- 114 - QD2 LEU 115 5.97 +/- 0.42 3.218% * 0.4006% (0.33 10.00 0.02 16.18) = 0.014% T HA ARG+ 54 - QD2 LEU 115 9.57 +/- 0.40 0.169% * 1.0841% (0.89 10.00 0.02 0.02) = 0.002% HA ALA 124 - QD2 LEU 115 13.06 +/- 0.77 0.021% * 0.0981% (0.81 1.00 0.02 0.02) = 0.000% HA ALA 34 - QD2 LEU 115 19.16 +/- 0.61 0.002% * 0.0807% (0.66 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QD2 LEU 115 18.77 +/- 0.89 0.002% * 0.0572% (0.47 1.00 0.02 0.02) = 0.000% HA ASN 28 - QD2 LEU 115 21.34 +/- 0.59 0.001% * 0.1019% (0.84 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QD2 LEU 115 19.67 +/- 0.54 0.002% * 0.0483% (0.40 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QD2 LEU 115 24.27 +/- 0.65 0.001% * 0.0362% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 3 structures by 0.26 A, kept. Peak 1478 (1.98, 0.59, 23.43 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 7.24, residual support = 232.5: * O T HB2 LEU 115 - QD2 LEU 115 2.91 +/- 0.45 95.391% * 99.6279% (0.97 10.00 7.24 232.47) = 99.997% kept HG3 PRO 58 - QD2 LEU 115 5.55 +/- 0.62 2.612% * 0.0994% (0.96 1.00 0.02 0.02) = 0.003% QB GLU- 114 - QD2 LEU 115 5.83 +/- 0.39 1.838% * 0.0307% (0.30 1.00 0.02 16.18) = 0.001% HB2 LEU 67 - QD2 LEU 115 11.18 +/- 0.77 0.047% * 0.0798% (0.77 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - QD2 LEU 115 10.14 +/- 0.35 0.069% * 0.0277% (0.27 1.00 0.02 0.02) = 0.000% HB VAL 18 - QD2 LEU 115 12.15 +/- 0.87 0.028% * 0.0524% (0.51 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QD2 LEU 115 14.26 +/- 1.04 0.012% * 0.0447% (0.43 1.00 0.02 0.02) = 0.000% HB ILE 19 - QD2 LEU 115 16.49 +/- 0.62 0.004% * 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 = 0.776, support = 7.34, residual support = 232.5: * O T HG LEU 115 - QD2 LEU 115 2.09 +/- 0.01 73.387% * 72.7830% (0.84 10.00 7.34 232.47) = 88.654% kept O T HB3 LEU 115 - QD2 LEU 115 2.58 +/- 0.39 26.396% * 25.8976% (0.30 10.00 7.35 232.47) = 11.346% kept QB ALA 120 - QD2 LEU 115 5.78 +/- 0.44 0.176% * 0.0728% (0.84 1.00 0.02 0.02) = 0.000% T HB3 LEU 40 - QD2 LEU 115 14.17 +/- 0.73 0.001% * 0.8316% (0.96 10.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QD2 LEU 115 7.87 +/- 0.76 0.029% * 0.0187% (0.21 1.00 0.02 0.02) = 0.000% T HG LEU 40 - QD2 LEU 115 12.95 +/- 0.56 0.001% * 0.2590% (0.30 10.00 0.02 0.02) = 0.000% HG LEU 67 - QD2 LEU 115 11.37 +/- 1.56 0.004% * 0.0345% (0.40 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD2 LEU 115 10.66 +/- 0.87 0.005% * 0.0233% (0.27 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD2 LEU 115 13.53 +/- 0.84 0.001% * 0.0509% (0.59 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QD2 LEU 115 17.19 +/- 0.57 0.000% * 0.0286% (0.33 1.00 0.02 0.02) = 0.000% Distance limit 2.68 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 = 232.5: * O T QD1 LEU 115 - QD2 LEU 115 2.06 +/- 0.04 99.998% * 99.9055% (0.97 10.00 7.24 232.47) = 100.000% kept QG1 VAL 75 - QD2 LEU 115 13.04 +/- 0.85 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 = 114.8: * O T HB2 GLN 116 - HA GLN 116 2.99 +/- 0.03 99.892% * 98.6426% (1.00 10.00 5.31 114.79) = 100.000% kept HB2 PRO 58 - HA GLN 116 9.79 +/- 0.67 0.090% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% HB3 PHE 97 - HA GLN 116 12.74 +/- 0.33 0.017% * 0.0952% (0.97 1.00 0.02 0.02) = 0.000% T HB2 GLU- 100 - HA GLN 116 22.71 +/- 0.35 0.001% * 0.9669% (0.98 10.00 0.02 0.02) = 0.000% T QG GLN 32 - HA GLN 116 26.68 +/- 0.61 0.000% * 0.1952% (0.20 10.00 0.02 0.02) = 0.000% QG GLU- 79 - HA GLN 116 24.99 +/- 0.62 0.000% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.18 A, kept. Peak 1484 (2.54, 4.01, 60.31 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.92, residual support = 114.8: * O T HG2 GLN 116 - HA GLN 116 2.33 +/- 0.19 99.983% * 99.8732% (1.00 10.00 4.92 114.79) = 100.000% kept HB3 PHE 95 - HA GLN 116 10.21 +/- 0.47 0.017% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% HG2 GLU- 25 - HA GLN 116 33.10 +/- 0.73 0.000% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 1485 (4.01, 2.37, 29.51 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 114.8: * O T HA GLN 116 - HB2 GLN 116 2.99 +/- 0.03 99.997% * 98.1197% (1.00 10.00 5.31 114.79) = 100.000% kept HA VAL 70 - HB2 GLN 116 20.65 +/- 0.43 0.001% * 0.0981% (1.00 1.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HB2 GLN 116 30.14 +/- 0.45 0.000% * 0.8511% (0.87 10.00 0.02 0.02) = 0.000% HA VAL 18 - HB2 GLN 116 20.31 +/- 0.57 0.001% * 0.0674% (0.69 1.00 0.02 0.02) = 0.000% T HA GLU- 29 - HB2 GLN 116 31.94 +/- 0.44 0.000% * 0.7125% (0.73 10.00 0.02 0.02) = 0.000% HA1 GLY 16 - HB2 GLN 116 22.07 +/- 1.11 0.001% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HA SER 48 - HB2 GLN 116 23.72 +/- 0.52 0.000% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HB2 SER 37 - HB2 GLN 116 27.67 +/- 0.61 0.000% * 0.0478% (0.49 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB2 GLN 116 30.12 +/- 0.73 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 = 5.49, residual support = 114.8: * O T HG2 GLN 116 - HB2 GLN 116 2.68 +/- 0.09 99.985% * 99.8732% (1.00 10.00 5.49 114.79) = 100.000% kept HB3 PHE 95 - HB2 GLN 116 11.67 +/- 0.35 0.015% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% HG2 GLU- 25 - HB2 GLN 116 35.04 +/- 0.62 0.000% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.19 A, kept. Peak 1488 (4.01, 2.54, 34.75 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.92, residual support = 114.8: * O T HA GLN 116 - HG2 GLN 116 2.33 +/- 0.19 99.999% * 99.5202% (1.00 10.00 4.92 114.79) = 100.000% kept HA VAL 70 - HG2 GLN 116 19.93 +/- 0.57 0.000% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% HA VAL 18 - HG2 GLN 116 18.84 +/- 0.71 0.000% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HG2 GLN 116 20.39 +/- 1.17 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA SER 48 - HG2 GLN 116 22.48 +/- 0.70 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HG2 GLN 116 29.56 +/- 0.62 0.000% * 0.0863% (0.87 1.00 0.02 0.02) = 0.000% HB2 SER 37 - HG2 GLN 116 27.15 +/- 0.70 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG2 GLN 116 29.94 +/- 0.91 0.000% * 0.0604% (0.61 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HG2 GLN 116 31.30 +/- 0.61 0.000% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 1489 (2.37, 2.54, 34.75 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.49, residual support = 114.8: * O T HB2 GLN 116 - HG2 GLN 116 2.68 +/- 0.09 99.906% * 99.6852% (1.00 10.00 5.49 114.79) = 100.000% kept HB2 PRO 58 - HG2 GLN 116 9.13 +/- 0.86 0.090% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HB3 PHE 97 - HG2 GLN 116 14.76 +/- 0.35 0.004% * 0.0962% (0.97 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HG2 GLN 116 24.90 +/- 0.35 0.000% * 0.0977% (0.98 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HG2 GLN 116 25.46 +/- 0.67 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QG GLN 32 - HG2 GLN 116 28.26 +/- 0.65 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.48 A violated in 0 structures by 0.20 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 = 1.66, residual support = 16.6: * O T QB SER 117 - HA SER 117 2.41 +/- 0.13 98.712% * 97.6748% (1.00 10.00 1.66 16.60) = 99.999% kept HA LYS+ 121 - HA SER 117 5.91 +/- 0.49 0.554% * 0.0983% (0.84 1.00 0.02 0.02) = 0.001% HA ALA 120 - HA SER 117 5.52 +/- 0.12 0.728% * 0.0484% (0.41 1.00 0.02 5.82) = 0.000% HA PHE 60 - HA SER 117 13.11 +/- 0.47 0.004% * 0.0714% (0.61 1.00 0.02 0.02) = 0.000% T HA2 GLY 51 - HA SER 117 22.50 +/- 0.40 0.000% * 1.0558% (0.90 10.00 0.02 0.02) = 0.000% T QB SER 48 - HA SER 117 24.73 +/- 0.57 0.000% * 0.7616% (0.65 10.00 0.02 0.02) = 0.000% HB THR 94 - HA SER 117 17.52 +/- 0.27 0.001% * 0.0900% (0.76 1.00 0.02 0.02) = 0.000% T QB SER 85 - HA SER 117 24.84 +/- 0.41 0.000% * 0.1816% (0.15 10.00 0.02 0.02) = 0.000% HA2 GLY 16 - HA SER 117 22.27 +/- 0.83 0.000% * 0.0182% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.87 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 = 1.66, residual support = 16.6: * O T HA SER 117 - QB SER 117 2.41 +/- 0.13 99.923% * 98.9517% (1.00 10.00 1.66 16.60) = 100.000% kept T HA1 GLY 51 - QB SER 48 8.42 +/- 0.39 0.061% * 0.0479% (0.04 10.00 0.02 0.02) = 0.000% HA ASP- 62 - QB SER 117 13.44 +/- 0.52 0.004% * 0.0675% (0.57 1.00 0.02 0.02) = 0.000% HA ALA 57 - QB SER 117 14.29 +/- 0.46 0.002% * 0.0448% (0.38 1.00 0.02 0.02) = 0.000% T HA1 GLY 51 - QB SER 117 19.27 +/- 0.58 0.000% * 0.1840% (0.15 10.00 0.02 0.02) = 0.000% HA ALA 57 - QB SER 48 12.35 +/- 0.29 0.006% * 0.0116% (0.10 1.00 0.02 0.02) = 0.000% HB THR 26 - QB SER 85 14.84 +/- 0.47 0.002% * 0.0147% (0.12 1.00 0.02 0.02) = 0.000% T HA SER 117 - QB SER 48 24.73 +/- 0.57 0.000% * 0.3102% (0.26 10.00 0.02 0.02) = 0.000% HB THR 26 - QB SER 48 17.30 +/- 0.60 0.001% * 0.0248% (0.21 1.00 0.02 0.02) = 0.000% T HA SER 117 - QB SER 85 24.84 +/- 0.41 0.000% * 0.1840% (0.15 10.00 0.02 0.02) = 0.000% T HA1 GLY 51 - QB SER 85 18.86 +/- 0.70 0.000% * 0.0284% (0.02 10.00 0.02 0.02) = 0.000% HA ASP- 62 - QB SER 48 19.84 +/- 0.27 0.000% * 0.0176% (0.15 1.00 0.02 0.02) = 0.000% HB THR 26 - QB SER 117 26.99 +/- 0.48 0.000% * 0.0955% (0.80 1.00 0.02 0.02) = 0.000% HA ALA 57 - QB SER 85 18.93 +/- 0.53 0.000% * 0.0069% (0.06 1.00 0.02 0.02) = 0.000% HA ASP- 62 - QB SER 85 24.15 +/- 0.43 0.000% * 0.0104% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.26 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 = 251.7: * O T HB ILE 119 - HA ILE 119 2.98 +/- 0.03 99.922% * 99.2403% (0.87 10.00 6.52 251.73) = 100.000% kept HB3 PRO 68 - HA ILE 119 13.21 +/- 1.16 0.016% * 0.0916% (0.80 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA ILE 119 11.85 +/- 0.34 0.026% * 0.0557% (0.49 1.00 0.02 0.02) = 0.000% HB VAL 108 - HA ILE 119 13.69 +/- 0.39 0.011% * 0.0740% (0.65 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA ILE 119 13.97 +/- 0.54 0.010% * 0.0318% (0.28 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA ILE 119 15.90 +/- 0.58 0.004% * 0.0470% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA ILE 119 18.52 +/- 0.51 0.002% * 0.1056% (0.92 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA ILE 119 16.33 +/- 0.91 0.004% * 0.0470% (0.41 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA ILE 119 17.58 +/- 0.82 0.002% * 0.0648% (0.57 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA ILE 119 19.12 +/- 0.60 0.001% * 0.0992% (0.87 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA ILE 119 21.40 +/- 0.81 0.001% * 0.1144% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA ILE 119 28.40 +/- 0.77 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 = 251.7: * O T QG2 ILE 119 - HA ILE 119 2.63 +/- 0.13 98.426% * 99.7168% (1.00 10.00 6.84 251.73) = 100.000% kept QD1 LEU 67 - HA ILE 119 6.57 +/- 2.03 1.444% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HA ILE 119 8.44 +/- 0.43 0.095% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HA ILE 119 12.80 +/- 1.26 0.011% * 0.0943% (0.95 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HA ILE 119 11.26 +/- 0.42 0.017% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HA ILE 119 13.84 +/- 0.41 0.005% * 0.0865% (0.87 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA ILE 119 15.84 +/- 1.35 0.002% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 1500 (2.26, 3.69, 66.88 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 6.67, residual support = 251.7: * O T HG12 ILE 119 - HA ILE 119 2.78 +/- 0.43 99.646% * 99.4466% (1.00 10.00 6.67 251.73) = 100.000% kept HB2 ASP- 105 - HA ILE 119 7.88 +/- 0.38 0.289% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA ILE 119 11.75 +/- 0.77 0.029% * 0.0760% (0.76 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA ILE 119 11.53 +/- 0.52 0.028% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HA ILE 119 16.14 +/- 1.17 0.004% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA ILE 119 19.32 +/- 0.69 0.001% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA ILE 119 19.98 +/- 0.60 0.001% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HA ILE 119 20.07 +/- 0.75 0.001% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA ILE 119 24.91 +/- 0.69 0.000% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA ILE 119 21.51 +/- 1.17 0.001% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QB MET 11 - HA ILE 119 25.57 +/- 2.17 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.01 A, kept. Peak 1501 (1.12, 3.69, 66.88 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.92, residual support = 251.7: * O T HG13 ILE 119 - HA ILE 119 2.51 +/- 0.27 98.441% * 99.6771% (1.00 10.00 5.92 251.73) = 100.000% kept QG1 VAL 107 - HA ILE 119 5.67 +/- 0.30 0.872% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - HA ILE 119 6.91 +/- 0.74 0.422% * 0.0308% (0.31 1.00 0.02 0.93) = 0.000% QG2 VAL 107 - HA ILE 119 6.95 +/- 0.36 0.246% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HA ILE 119 11.51 +/- 1.92 0.016% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 20 - HA ILE 119 16.13 +/- 0.71 0.002% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HA ILE 119 19.85 +/- 0.94 0.000% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 24 - HA ILE 119 22.39 +/- 1.02 0.000% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.01 A, kept. Peak 1502 (1.02, 3.69, 66.88 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 5.92, residual support = 251.7: * T QD1 ILE 119 - HA ILE 119 3.57 +/- 0.44 99.561% * 99.2846% (0.97 10.00 5.92 251.73) = 100.000% kept HB2 LEU 104 - HA ILE 119 9.64 +/- 0.42 0.311% * 0.0747% (0.73 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HA ILE 119 11.28 +/- 0.37 0.117% * 0.0582% (0.57 1.00 0.02 0.02) = 0.000% T HB VAL 75 - HA ILE 119 17.00 +/- 0.59 0.010% * 0.5824% (0.57 10.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 1 structures by 0.46 A, kept. Peak 1503 (3.69, 2.03, 38.31 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 6.49, residual support = 247.4: * O T HA ILE 119 - HB ILE 119 2.98 +/- 0.03 97.900% * 50.8167% (0.87 10.00 6.52 251.73) = 97.981% kept T HA THR 118 - HB ILE 119 5.66 +/- 0.08 2.090% * 49.0416% (0.84 10.00 5.15 38.86) = 2.019% kept HA2 GLY 109 - HB ILE 119 14.45 +/- 0.59 0.008% * 0.0369% (0.63 1.00 0.02 0.02) = 0.000% HA ALA 84 - HB ILE 119 21.28 +/- 0.62 0.001% * 0.0456% (0.78 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - HB ILE 119 23.71 +/- 0.57 0.000% * 0.0504% (0.86 1.00 0.02 0.02) = 0.000% HA VAL 75 - HB ILE 119 20.26 +/- 0.75 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 = 251.7: * O T QG2 ILE 119 - HB ILE 119 2.13 +/- 0.01 99.948% * 99.7168% (0.87 10.00 6.31 251.73) = 100.000% kept QD1 LEU 67 - HB ILE 119 8.69 +/- 1.82 0.042% * 0.0197% (0.17 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HB ILE 119 14.57 +/- 1.26 0.001% * 0.0943% (0.82 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HB ILE 119 10.85 +/- 0.40 0.006% * 0.0175% (0.15 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HB ILE 119 12.92 +/- 0.33 0.002% * 0.0277% (0.24 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HB ILE 119 15.97 +/- 0.53 0.001% * 0.0865% (0.75 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB ILE 119 17.10 +/- 1.42 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 = 5.87, residual support = 251.7: * O T HG12 ILE 119 - HB ILE 119 2.47 +/- 0.15 99.951% * 99.4466% (0.87 10.00 5.87 251.73) = 100.000% kept HB2 ASP- 105 - HB ILE 119 9.33 +/- 0.33 0.038% * 0.0307% (0.27 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB ILE 119 13.00 +/- 0.70 0.005% * 0.0643% (0.56 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB ILE 119 13.92 +/- 0.93 0.004% * 0.0760% (0.66 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HB ILE 119 18.12 +/- 1.10 0.001% * 0.0523% (0.46 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB ILE 119 18.93 +/- 0.64 0.001% * 0.0683% (0.60 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB ILE 119 20.67 +/- 0.82 0.000% * 0.0831% (0.72 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HB ILE 119 21.82 +/- 0.84 0.000% * 0.0683% (0.60 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB ILE 119 27.36 +/- 0.79 0.000% * 0.0796% (0.69 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB ILE 119 22.51 +/- 1.26 0.000% * 0.0153% (0.13 1.00 0.02 0.02) = 0.000% QB MET 11 - HB ILE 119 27.47 +/- 1.98 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 = 251.7: * O T HG13 ILE 119 - HB ILE 119 2.99 +/- 0.07 96.653% * 99.4020% (0.87 10.00 5.44 251.73) = 99.995% kept T QG1 VAL 107 - HB ILE 119 5.85 +/- 0.38 1.926% * 0.1534% (0.13 10.00 0.02 0.02) = 0.003% T QG2 VAL 107 - HB ILE 119 6.69 +/- 0.44 0.871% * 0.1534% (0.13 10.00 0.02 0.02) = 0.001% HD3 LYS+ 112 - HB ILE 119 8.95 +/- 2.04 0.322% * 0.0523% (0.46 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - HB ILE 119 8.39 +/- 0.45 0.225% * 0.0307% (0.27 1.00 0.02 0.93) = 0.000% QB ALA 20 - HB ILE 119 17.34 +/- 0.85 0.003% * 0.0683% (0.60 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HB ILE 119 22.53 +/- 0.95 0.001% * 0.0992% (0.87 1.00 0.02 0.02) = 0.000% QG1 VAL 24 - HB ILE 119 24.01 +/- 1.18 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 = 251.7: * O T QD1 ILE 119 - HB ILE 119 2.36 +/- 0.27 99.985% * 99.2846% (0.84 10.00 5.44 251.73) = 100.000% kept T QG2 VAL 108 - HB ILE 119 11.74 +/- 0.37 0.008% * 0.5824% (0.49 10.00 0.02 0.02) = 0.000% HB2 LEU 104 - HB ILE 119 12.06 +/- 0.29 0.007% * 0.0747% (0.63 1.00 0.02 0.02) = 0.000% HB VAL 75 - HB ILE 119 18.56 +/- 0.59 0.000% * 0.0582% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.01 A, kept. Peak 1509 (3.69, 0.96, 17.56 ppm): 6 chemical-shift based assignments, quality = 0.993, support = 6.79, residual support = 250.0: * O T HA ILE 119 - QG2 ILE 119 2.63 +/- 0.13 99.274% * 50.8167% (1.00 10.00 6.84 251.73) = 99.306% kept T HA THR 118 - QG2 ILE 119 6.03 +/- 0.08 0.719% * 49.0416% (0.97 10.00 4.98 38.86) = 0.694% HA2 GLY 109 - QG2 ILE 119 13.77 +/- 0.37 0.005% * 0.0369% (0.73 1.00 0.02 0.02) = 0.000% HA ALA 84 - QG2 ILE 119 18.57 +/- 0.58 0.001% * 0.0456% (0.90 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - QG2 ILE 119 20.58 +/- 0.37 0.000% * 0.0504% (0.99 1.00 0.02 0.02) = 0.000% HA VAL 75 - QG2 ILE 119 17.04 +/- 0.83 0.001% * 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 = 251.7: * O T HB ILE 119 - QG2 ILE 119 2.13 +/- 0.01 99.976% * 99.2403% (0.87 10.00 6.31 251.73) = 100.000% kept HB3 PRO 68 - QG2 ILE 119 10.84 +/- 1.20 0.008% * 0.0916% (0.80 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - QG2 ILE 119 10.59 +/- 0.24 0.007% * 0.0557% (0.49 1.00 0.02 0.02) = 0.000% HB VAL 108 - QG2 ILE 119 13.33 +/- 0.32 0.002% * 0.0740% (0.65 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QG2 ILE 119 13.29 +/- 0.81 0.002% * 0.0470% (0.41 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - QG2 ILE 119 12.47 +/- 0.53 0.003% * 0.0318% (0.28 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - QG2 ILE 119 14.08 +/- 0.74 0.001% * 0.0648% (0.57 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QG2 ILE 119 13.89 +/- 0.82 0.001% * 0.0470% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QG2 ILE 119 17.54 +/- 0.63 0.000% * 0.1056% (0.92 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QG2 ILE 119 17.55 +/- 0.81 0.000% * 0.0992% (0.87 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - QG2 ILE 119 19.33 +/- 0.91 0.000% * 0.1144% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QG2 ILE 119 25.38 +/- 0.91 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 = 6.18, residual support = 251.7: * O T HG12 ILE 119 - QG2 ILE 119 3.19 +/- 0.07 99.616% * 99.4466% (1.00 10.00 6.18 251.73) = 100.000% kept HB3 PHE 72 - QG2 ILE 119 10.81 +/- 1.00 0.082% * 0.0760% (0.76 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - QG2 ILE 119 9.04 +/- 0.30 0.199% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - QG2 ILE 119 10.89 +/- 0.69 0.070% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% QG GLU- 15 - QG2 ILE 119 13.84 +/- 0.97 0.017% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% QG GLU- 14 - QG2 ILE 119 17.02 +/- 0.78 0.005% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HG3 MET 92 - QG2 ILE 119 17.18 +/- 0.56 0.004% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% QG GLN 90 - QG2 ILE 119 18.12 +/- 0.53 0.003% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - QG2 ILE 119 22.39 +/- 0.83 0.001% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - QG2 ILE 119 19.00 +/- 1.30 0.003% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QB MET 11 - QG2 ILE 119 21.52 +/- 1.64 0.001% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1513 (1.12, 0.96, 17.56 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 251.7: * O T HG13 ILE 119 - QG2 ILE 119 2.46 +/- 0.18 99.097% * 99.6771% (1.00 10.00 5.75 251.73) = 100.000% kept HD3 LYS+ 112 - QG2 ILE 119 8.56 +/- 1.82 0.122% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - QG2 ILE 119 6.33 +/- 0.23 0.391% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - QG2 ILE 119 7.42 +/- 0.46 0.162% * 0.0308% (0.31 1.00 0.02 0.93) = 0.000% QG2 VAL 107 - QG2 ILE 119 6.97 +/- 0.27 0.223% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 20 - QG2 ILE 119 14.08 +/- 0.84 0.004% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - QG2 ILE 119 18.69 +/- 1.03 0.001% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 24 - QG2 ILE 119 20.21 +/- 0.98 0.000% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 1514 (1.02, 0.96, 17.56 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 5.75, residual support = 251.7: * T QD1 ILE 119 - QG2 ILE 119 2.08 +/- 0.26 99.987% * 99.8078% (0.97 10.00 5.75 251.73) = 100.000% kept HB2 LEU 104 - QG2 ILE 119 10.55 +/- 0.40 0.007% * 0.0751% (0.73 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - QG2 ILE 119 11.05 +/- 0.31 0.005% * 0.0586% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 75 - QG2 ILE 119 15.83 +/- 0.67 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 = 6.65, residual support = 247.9: * O T HA ILE 119 - HG12 ILE 119 2.78 +/- 0.43 98.143% * 50.8167% (1.00 10.00 6.67 251.73) = 98.221% kept T HA THR 118 - HG12 ILE 119 5.68 +/- 0.18 1.842% * 49.0416% (0.97 10.00 5.36 38.86) = 1.779% kept HA2 GLY 109 - HG12 ILE 119 13.18 +/- 0.71 0.013% * 0.0369% (0.73 1.00 0.02 0.02) = 0.000% HA ALA 84 - HG12 ILE 119 19.13 +/- 0.83 0.001% * 0.0456% (0.90 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - HG12 ILE 119 21.93 +/- 0.50 0.001% * 0.0504% (0.99 1.00 0.02 0.02) = 0.000% HA VAL 75 - HG12 ILE 119 18.04 +/- 0.91 0.002% * 0.0089% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.01 A, kept. Peak 1516 (2.03, 2.26, 30.83 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 5.87, residual support = 251.7: * O T HB ILE 119 - HG12 ILE 119 2.47 +/- 0.15 99.953% * 98.6651% (0.87 10.00 5.87 251.73) = 100.000% kept T HB2 ARG+ 54 - HG12 ILE 119 15.05 +/- 0.79 0.002% * 0.6440% (0.57 10.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG12 ILE 119 10.00 +/- 0.76 0.023% * 0.0554% (0.49 1.00 0.02 0.02) = 0.000% HB VAL 108 - HG12 ILE 119 12.48 +/- 0.62 0.006% * 0.0736% (0.65 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HG12 ILE 119 11.87 +/- 0.67 0.009% * 0.0316% (0.28 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG12 ILE 119 14.76 +/- 0.96 0.003% * 0.0911% (0.80 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG12 ILE 119 15.93 +/- 0.97 0.002% * 0.0468% (0.41 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG12 ILE 119 17.36 +/- 1.30 0.001% * 0.0468% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG12 ILE 119 19.82 +/- 1.09 0.000% * 0.0987% (0.87 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG12 ILE 119 20.57 +/- 0.80 0.000% * 0.1050% (0.92 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HG12 ILE 119 21.97 +/- 1.29 0.000% * 0.1137% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG12 ILE 119 28.56 +/- 1.16 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 = 6.18, residual support = 251.7: * O T QG2 ILE 119 - HG12 ILE 119 3.19 +/- 0.07 98.827% * 99.7168% (1.00 10.00 6.18 251.73) = 100.000% kept QD1 LEU 67 - HG12 ILE 119 8.01 +/- 2.01 0.973% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HG12 ILE 119 13.33 +/- 1.37 0.027% * 0.0943% (0.95 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HG12 ILE 119 10.03 +/- 0.59 0.112% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HG12 ILE 119 11.93 +/- 0.54 0.039% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HG12 ILE 119 14.84 +/- 0.78 0.010% * 0.0865% (0.87 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG12 ILE 119 15.01 +/- 1.50 0.011% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.29 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 = 5.42, residual support = 251.7: * O T HG13 ILE 119 - HG12 ILE 119 1.75 +/- 0.00 99.559% * 99.6771% (1.00 10.00 5.42 251.73) = 100.000% kept QG1 VAL 107 - HG12 ILE 119 4.87 +/- 0.52 0.284% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - HG12 ILE 119 5.42 +/- 0.61 0.140% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HG12 ILE 119 9.18 +/- 1.92 0.010% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - HG12 ILE 119 9.00 +/- 0.59 0.006% * 0.0308% (0.31 1.00 0.02 0.93) = 0.000% QB ALA 20 - HG12 ILE 119 15.65 +/- 0.90 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HG12 ILE 119 20.81 +/- 1.17 0.000% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 24 - HG12 ILE 119 22.21 +/- 1.37 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 = 5.42, residual support = 251.7: * O T QD1 ILE 119 - HG12 ILE 119 2.15 +/- 0.01 99.986% * 99.8078% (0.97 10.00 5.42 251.73) = 100.000% kept QG2 VAL 108 - HG12 ILE 119 10.42 +/- 0.59 0.008% * 0.0586% (0.57 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HG12 ILE 119 11.30 +/- 0.59 0.005% * 0.0751% (0.73 1.00 0.02 0.02) = 0.000% HB VAL 75 - HG12 ILE 119 16.34 +/- 0.80 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 = 0.996, support = 5.89, residual support = 250.8: * O T HA ILE 119 - HG13 ILE 119 2.51 +/- 0.27 99.602% * 50.8167% (1.00 10.00 5.92 251.73) = 99.620% kept T HA THR 118 - HG13 ILE 119 6.53 +/- 0.55 0.394% * 49.0416% (0.97 10.00 4.57 38.86) = 0.380% HA2 GLY 109 - HG13 ILE 119 14.46 +/- 0.79 0.003% * 0.0369% (0.73 1.00 0.02 0.02) = 0.000% HA ALA 84 - HG13 ILE 119 19.52 +/- 0.94 0.000% * 0.0456% (0.90 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - HG13 ILE 119 22.42 +/- 0.45 0.000% * 0.0504% (0.99 1.00 0.02 0.02) = 0.000% HA VAL 75 - HG13 ILE 119 17.85 +/- 1.00 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 = 251.7: * O T HB ILE 119 - HG13 ILE 119 2.99 +/- 0.07 99.896% * 99.2403% (0.87 10.00 5.44 251.73) = 100.000% kept HB2 LYS+ 111 - HG13 ILE 119 11.46 +/- 0.80 0.035% * 0.0557% (0.49 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG13 ILE 119 13.37 +/- 0.85 0.014% * 0.0916% (0.80 1.00 0.02 0.02) = 0.000% HB VAL 108 - HG13 ILE 119 13.55 +/- 0.80 0.013% * 0.0740% (0.65 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HG13 ILE 119 12.51 +/- 0.78 0.021% * 0.0318% (0.28 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HG13 ILE 119 15.43 +/- 0.88 0.006% * 0.0648% (0.57 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG13 ILE 119 14.76 +/- 0.87 0.008% * 0.0470% (0.41 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG13 ILE 119 16.17 +/- 1.23 0.005% * 0.0470% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG13 ILE 119 19.13 +/- 1.03 0.002% * 0.0992% (0.87 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG13 ILE 119 20.18 +/- 0.86 0.001% * 0.1056% (0.92 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HG13 ILE 119 21.24 +/- 1.18 0.001% * 0.1144% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG13 ILE 119 28.12 +/- 1.17 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 = 251.7: * O T QG2 ILE 119 - HG13 ILE 119 2.46 +/- 0.18 99.545% * 99.7168% (1.00 10.00 5.75 251.73) = 100.000% kept QD1 LEU 67 - HG13 ILE 119 7.11 +/- 1.81 0.401% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HG13 ILE 119 9.70 +/- 0.69 0.034% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HG13 ILE 119 13.66 +/- 1.40 0.005% * 0.0943% (0.95 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HG13 ILE 119 13.95 +/- 0.74 0.003% * 0.0865% (0.87 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HG13 ILE 119 12.37 +/- 0.79 0.008% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG13 ILE 119 14.53 +/- 1.47 0.003% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.02 A, kept. Peak 1524 (2.26, 1.12, 30.83 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.42, residual support = 251.7: * O T HG12 ILE 119 - HG13 ILE 119 1.75 +/- 0.00 99.990% * 99.4466% (1.00 10.00 5.42 251.73) = 100.000% kept HB2 ASP- 44 - HG13 ILE 119 10.52 +/- 0.86 0.002% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HG13 ILE 119 9.34 +/- 0.74 0.005% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HG13 ILE 119 11.26 +/- 1.07 0.002% * 0.0760% (0.76 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HG13 ILE 119 16.04 +/- 1.27 0.000% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HG13 ILE 119 18.23 +/- 0.94 0.000% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% QG GLN 90 - HG13 ILE 119 19.30 +/- 0.74 0.000% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HG13 ILE 119 19.51 +/- 0.96 0.000% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HG13 ILE 119 24.83 +/- 1.11 0.000% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HG13 ILE 119 20.23 +/- 1.45 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QB MET 11 - HG13 ILE 119 25.55 +/- 2.02 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.57 A violated in 0 structures by 0.00 A, kept. Peak 1525 (1.12, 1.12, 30.83 ppm): 1 diagonal assignment: * HG13 ILE 119 - HG13 ILE 119 (1.00) kept Peak 1526 (1.02, 1.12, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 5.0, residual support = 251.7: * O T QD1 ILE 119 - HG13 ILE 119 2.15 +/- 0.01 99.989% * 99.8078% (0.97 10.00 5.00 251.73) = 100.000% kept HB2 LEU 104 - HG13 ILE 119 11.49 +/- 0.78 0.005% * 0.0751% (0.73 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HG13 ILE 119 11.28 +/- 0.86 0.005% * 0.0586% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 75 - HG13 ILE 119 16.31 +/- 0.91 0.001% * 0.0586% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.47 A violated in 0 structures by 0.00 A, kept. Peak 1527 (3.69, 1.02, 16.06 ppm): 6 chemical-shift based assignments, quality = 0.958, support = 5.87, residual support = 249.9: * T HA ILE 119 - QD1 ILE 119 3.57 +/- 0.44 96.629% * 81.6567% (0.97 10.00 5.92 251.73) = 99.269% kept HA THR 118 - QD1 ILE 119 6.34 +/- 0.53 3.230% * 17.9868% (0.93 1.00 4.56 38.86) = 0.731% HA2 GLY 109 - QD1 ILE 119 11.48 +/- 0.33 0.103% * 0.0593% (0.70 1.00 0.02 0.02) = 0.000% T HA VAL 75 - QD1 ILE 119 15.20 +/- 0.67 0.020% * 0.1430% (0.17 10.00 0.02 0.02) = 0.000% HA ALA 84 - QD1 ILE 119 16.61 +/- 0.52 0.011% * 0.0732% (0.87 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - QD1 ILE 119 17.79 +/- 0.40 0.007% * 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 = 251.7: * O T HB ILE 119 - QD1 ILE 119 2.36 +/- 0.27 99.894% * 98.5836% (0.84 10.00 5.44 251.73) = 100.000% kept T HB VAL 108 - QD1 ILE 119 11.36 +/- 0.44 0.011% * 0.7352% (0.62 10.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - QD1 ILE 119 8.79 +/- 0.23 0.044% * 0.0553% (0.47 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - QD1 ILE 119 9.72 +/- 0.38 0.024% * 0.0316% (0.27 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QD1 ILE 119 12.10 +/- 0.70 0.008% * 0.0910% (0.77 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - QD1 ILE 119 11.49 +/- 0.78 0.009% * 0.0643% (0.55 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QD1 ILE 119 12.65 +/- 0.65 0.005% * 0.0467% (0.40 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QD1 ILE 119 14.31 +/- 0.63 0.002% * 0.0467% (0.40 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QD1 ILE 119 17.00 +/- 0.65 0.001% * 0.0986% (0.84 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QD1 ILE 119 18.44 +/- 0.67 0.001% * 0.1049% (0.89 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - QD1 ILE 119 18.68 +/- 0.72 0.001% * 0.1137% (0.97 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QD1 ILE 119 24.24 +/- 0.71 0.000% * 0.0283% (0.24 1.00 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.01 A, kept. Peak 1529 (0.96, 1.02, 16.06 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 5.75, residual support = 251.7: * T QG2 ILE 119 - QD1 ILE 119 2.08 +/- 0.26 99.787% * 99.7168% (0.97 10.00 5.75 251.73) = 100.000% kept QD1 LEU 67 - QD1 ILE 119 6.98 +/- 1.14 0.178% * 0.0197% (0.19 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - QD1 ILE 119 12.31 +/- 0.96 0.004% * 0.0943% (0.91 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - QD1 ILE 119 9.43 +/- 0.55 0.018% * 0.0175% (0.17 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - QD1 ILE 119 12.60 +/- 0.53 0.003% * 0.0865% (0.84 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - QD1 ILE 119 11.26 +/- 0.61 0.007% * 0.0277% (0.27 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - QD1 ILE 119 12.22 +/- 1.20 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 = 5.42, residual support = 251.7: * O T HG12 ILE 119 - QD1 ILE 119 2.15 +/- 0.01 99.937% * 99.4466% (0.97 10.00 5.42 251.73) = 100.000% kept HB2 ASP- 44 - QD1 ILE 119 9.11 +/- 0.58 0.019% * 0.0643% (0.62 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - QD1 ILE 119 8.76 +/- 0.71 0.029% * 0.0307% (0.30 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - QD1 ILE 119 10.26 +/- 0.87 0.011% * 0.0760% (0.74 1.00 0.02 0.02) = 0.000% HG3 MET 92 - QD1 ILE 119 14.55 +/- 0.44 0.001% * 0.0683% (0.66 1.00 0.02 0.02) = 0.000% QG GLU- 15 - QD1 ILE 119 14.22 +/- 0.76 0.001% * 0.0523% (0.51 1.00 0.02 0.02) = 0.000% QG GLN 90 - QD1 ILE 119 16.06 +/- 0.39 0.001% * 0.0831% (0.81 1.00 0.02 0.02) = 0.000% QG GLU- 14 - QD1 ILE 119 16.89 +/- 0.63 0.000% * 0.0683% (0.66 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - QD1 ILE 119 21.68 +/- 0.63 0.000% * 0.0796% (0.77 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - QD1 ILE 119 16.78 +/- 1.11 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QB MET 11 - QD1 ILE 119 22.07 +/- 1.46 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 = 251.7: * O T HG13 ILE 119 - QD1 ILE 119 2.15 +/- 0.01 98.434% * 99.6771% (0.97 10.00 5.00 251.73) = 100.000% kept HD3 LYS+ 112 - QD1 ILE 119 6.81 +/- 1.84 0.309% * 0.0524% (0.51 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - QD1 ILE 119 5.14 +/- 0.41 0.666% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - QD1 ILE 119 5.13 +/- 0.27 0.564% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - QD1 ILE 119 8.92 +/- 0.67 0.024% * 0.0308% (0.30 1.00 0.02 0.93) = 0.000% QB ALA 20 - QD1 ILE 119 12.78 +/- 0.75 0.002% * 0.0685% (0.66 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - QD1 ILE 119 18.30 +/- 0.91 0.000% * 0.0995% (0.96 1.00 0.02 0.02) = 0.000% QG1 VAL 24 - QD1 ILE 119 18.94 +/- 0.95 0.000% * 0.0410% (0.40 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1532 (1.02, 1.02, 16.06 ppm): 1 diagonal assignment: * QD1 ILE 119 - QD1 ILE 119 (0.93) kept Peak 1533 (3.95, 3.95, 55.35 ppm): 1 diagonal assignment: * HA ALA 120 - HA ALA 120 (1.00) kept Peak 1534 (1.48, 3.95, 55.35 ppm): 10 chemical-shift based assignments, quality = 0.946, support = 2.08, residual support = 11.7: * O T QB ALA 120 - HA ALA 120 2.11 +/- 0.01 99.815% * 99.2082% (0.95 10.00 2.08 11.73) = 100.000% kept T HD2 LYS+ 121 - HA ALA 120 6.33 +/- 0.34 0.145% * 0.1618% (0.15 10.00 0.02 1.53) = 0.000% HG LEU 115 - HA ALA 120 9.56 +/- 0.40 0.012% * 0.0992% (0.95 1.00 0.02 0.02) = 0.000% HG LEU 67 - HA ALA 120 10.41 +/- 2.17 0.014% * 0.0552% (0.53 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HA ALA 120 10.20 +/- 0.58 0.008% * 0.0431% (0.41 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HA ALA 120 14.12 +/- 0.67 0.001% * 0.2075% (0.20 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - HA ALA 120 13.30 +/- 0.88 0.002% * 0.1046% (1.00 1.00 0.02 0.02) = 0.000% HG LEU 40 - HA ALA 120 12.51 +/- 1.18 0.003% * 0.0431% (0.41 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA ALA 120 20.14 +/- 1.22 0.000% * 0.0510% (0.49 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA ALA 120 22.40 +/- 0.61 0.000% * 0.0262% (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 = 2.07, residual support = 11.7: * O T HA ALA 120 - QB ALA 120 2.11 +/- 0.01 96.196% * 85.7994% (0.95 10.00 2.08 11.73) = 99.558% kept HA LYS+ 121 - QB ALA 120 3.84 +/- 0.03 2.668% * 13.7297% (0.72 1.00 4.19 1.53) = 0.442% QB SER 117 - QB ALA 120 4.45 +/- 0.15 1.132% * 0.0353% (0.39 1.00 0.02 5.82) = 0.000% HA LYS+ 65 - QB ALA 120 12.93 +/- 0.55 0.002% * 0.0656% (0.72 1.00 0.02 0.02) = 0.000% HB THR 94 - QB ALA 120 16.29 +/- 0.21 0.000% * 0.0717% (0.79 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QB ALA 120 16.95 +/- 0.77 0.000% * 0.0717% (0.79 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QB ALA 120 20.23 +/- 0.51 0.000% * 0.0589% (0.65 1.00 0.02 0.02) = 0.000% QB SER 48 - QB ALA 120 21.86 +/- 0.46 0.000% * 0.0792% (0.87 1.00 0.02 0.02) = 0.000% QB SER 85 - QB ALA 120 22.20 +/- 0.22 0.000% * 0.0717% (0.79 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QB ALA 120 18.93 +/- 0.44 0.000% * 0.0170% (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 = 0.942, support = 8.09, residual support = 309.6: * O T HB2 LYS+ 121 - HA LYS+ 121 2.91 +/- 0.05 47.634% * 91.1605% (1.00 10.00 8.31 319.44) = 93.782% kept T QD LYS+ 65 - HA LYS+ 65 2.93 +/- 0.53 50.333% * 5.7090% (0.06 10.00 4.75 161.77) = 6.206% kept T HB2 LEU 123 - HA LYS+ 121 5.14 +/- 0.77 1.990% * 0.2814% (0.31 10.00 0.02 2.40) = 0.012% T QD LYS+ 65 - HA LYS+ 121 16.35 +/- 0.52 0.002% * 0.9096% (1.00 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HA LYS+ 121 15.30 +/- 1.27 0.003% * 0.4796% (0.53 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 121 18.10 +/- 0.59 0.001% * 0.8176% (0.90 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA LYS+ 121 16.43 +/- 0.59 0.002% * 0.2535% (0.28 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 121 - HA LYS+ 65 15.29 +/- 0.55 0.002% * 0.0572% (0.06 10.00 0.02 0.02) = 0.000% T HB2 LEU 123 - HA LYS+ 65 13.24 +/- 1.09 0.007% * 0.0177% (0.02 10.00 0.02 0.02) = 0.000% QB ALA 57 - HA LYS+ 121 16.64 +/- 0.18 0.001% * 0.0281% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 57 - HA LYS+ 65 11.07 +/- 0.31 0.016% * 0.0018% (0.02 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LYS+ 121 19.86 +/- 0.61 0.000% * 0.0553% (0.61 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LYS+ 65 12.86 +/- 0.56 0.007% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 65 20.34 +/- 0.69 0.000% * 0.0513% (0.06 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 121 19.76 +/- 0.42 0.000% * 0.0311% (0.34 1.00 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 121 24.72 +/- 1.02 0.000% * 0.0894% (0.98 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HA LYS+ 65 21.97 +/- 0.88 0.000% * 0.0301% (0.03 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA LYS+ 65 23.89 +/- 0.51 0.000% * 0.0159% (0.02 10.00 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 65 22.16 +/- 0.60 0.000% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 65 19.13 +/- 0.61 0.001% * 0.0020% (0.02 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 = 319.4: * O T HG2 LYS+ 121 - HA LYS+ 121 2.41 +/- 0.52 99.821% * 99.6412% (1.00 10.00 7.36 319.44) = 100.000% kept QG2 VAL 107 - HA LYS+ 121 10.14 +/- 0.21 0.033% * 0.0920% (0.92 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HA LYS+ 121 8.72 +/- 0.25 0.083% * 0.0308% (0.31 1.00 0.02 0.93) = 0.000% T HG2 LYS+ 121 - HA LYS+ 65 16.61 +/- 1.28 0.003% * 0.0625% (0.06 10.00 0.02 0.02) = 0.000% HG13 ILE 103 - HA LYS+ 121 14.62 +/- 0.73 0.004% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% QB ALA 20 - HA LYS+ 65 11.69 +/- 0.42 0.014% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HA LYS+ 65 10.34 +/- 0.83 0.034% * 0.0019% (0.02 1.00 0.02 0.02) = 0.000% QB ALA 20 - HA LYS+ 121 20.55 +/- 0.68 0.000% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - HA LYS+ 65 13.85 +/- 0.32 0.005% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HA LYS+ 121 21.51 +/- 0.85 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HA LYS+ 65 20.13 +/- 0.71 0.001% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HA LYS+ 65 19.96 +/- 0.58 0.001% * 0.0017% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.01 A, kept. Peak 1540 (0.80, 3.94, 58.66 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.77, residual support = 319.4: * O T HG3 LYS+ 121 - HA LYS+ 121 3.45 +/- 0.25 97.897% * 99.4380% (1.00 10.00 6.77 319.44) = 99.999% kept QD2 LEU 123 - HA LYS+ 121 7.01 +/- 0.16 1.558% * 0.0484% (0.49 1.00 0.02 2.40) = 0.001% T QD2 LEU 73 - HA LYS+ 121 15.45 +/- 1.06 0.015% * 0.3392% (0.34 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - HA LYS+ 121 12.19 +/- 0.31 0.054% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% T QD2 LEU 73 - HA LYS+ 65 10.60 +/- 0.32 0.123% * 0.0213% (0.02 10.00 0.02 0.02) = 0.000% QD2 LEU 123 - HA LYS+ 65 9.38 +/- 0.98 0.305% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - HA LYS+ 65 17.03 +/- 0.96 0.008% * 0.0624% (0.06 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - HA LYS+ 65 13.18 +/- 0.31 0.034% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% HG LEU 31 - HA LYS+ 121 22.22 +/- 0.93 0.002% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HG LEU 31 - HA LYS+ 65 19.42 +/- 0.95 0.003% * 0.0014% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 3.75 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 = 0.426, support = 7.8, residual support = 302.7: O T HB3 LYS+ 121 - HA LYS+ 121 2.56 +/- 0.28 54.155% * 21.3664% (0.31 10.00 8.22 319.44) = 68.875% kept * T HD2 LYS+ 121 - HA LYS+ 121 3.92 +/- 0.38 5.028% * 69.2258% (1.00 10.00 7.74 319.44) = 20.718% kept O T HG2 LYS+ 65 - HA LYS+ 65 2.76 +/- 0.46 39.892% * 4.3065% (0.06 10.00 5.27 161.77) = 10.226% kept T QD LYS+ 66 - HA LYS+ 65 5.51 +/- 0.65 0.869% * 3.4792% (0.05 10.00 5.58 27.57) = 0.180% T QD LYS+ 66 - HA LYS+ 121 10.55 +/- 0.93 0.013% * 0.5543% (0.80 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HA LYS+ 121 16.99 +/- 0.46 0.001% * 0.6861% (0.99 10.00 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 121 9.93 +/- 0.62 0.017% * 0.0214% (0.31 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HA LYS+ 121 11.59 +/- 0.80 0.007% * 0.0121% (0.18 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HA LYS+ 65 15.54 +/- 1.80 0.001% * 0.0434% (0.06 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 65 12.72 +/- 0.98 0.004% * 0.0086% (0.01 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 121 20.49 +/- 0.97 0.000% * 0.1370% (0.20 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 121 14.22 +/- 0.39 0.002% * 0.0154% (0.22 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - HA LYS+ 65 15.97 +/- 0.86 0.001% * 0.0134% (0.02 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 65 12.60 +/- 0.86 0.004% * 0.0033% (0.05 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 121 21.02 +/- 0.92 0.000% * 0.0529% (0.76 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 121 22.24 +/- 0.52 0.000% * 0.0668% (0.97 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 65 15.57 +/- 0.46 0.001% * 0.0042% (0.06 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HA LYS+ 65 13.22 +/- 1.21 0.003% * 0.0008% (0.01 1.00 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 65 17.63 +/- 0.93 0.001% * 0.0013% (0.02 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 65 20.47 +/- 0.42 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 = 0.976, support = 6.63, residual support = 281.1: * QE LYS+ 121 - HA LYS+ 121 4.31 +/- 0.79 81.263% * 56.9496% (1.00 6.73 319.44) = 85.624% kept HB3 HIS 122 - HA LYS+ 121 5.77 +/- 0.15 18.155% * 42.7990% (0.84 6.06 52.95) = 14.376% kept HB3 HIS 122 - HA LYS+ 65 11.11 +/- 0.89 0.432% * 0.0089% (0.05 0.02 0.02) = 0.000% QE LYS+ 121 - HA LYS+ 65 15.05 +/- 1.89 0.108% * 0.0106% (0.06 0.02 0.02) = 0.000% HG2 GLN 30 - HA LYS+ 121 24.40 +/- 0.69 0.003% * 0.1162% (0.69 0.02 0.02) = 0.000% HG2 GLN 30 - HA LYS+ 65 17.11 +/- 0.66 0.029% * 0.0073% (0.04 0.02 0.02) = 0.000% HB3 ASN 28 - HA LYS+ 121 26.80 +/- 0.64 0.002% * 0.0759% (0.45 0.02 0.02) = 0.000% HB3 ASP- 78 - HA LYS+ 121 29.82 +/- 0.76 0.001% * 0.0261% (0.15 0.02 0.02) = 0.000% HB3 ASN 28 - HA LYS+ 65 23.89 +/- 0.61 0.004% * 0.0048% (0.03 0.02 0.02) = 0.000% HB3 ASP- 78 - HA LYS+ 65 23.54 +/- 0.57 0.004% * 0.0016% (0.01 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.03 A, kept. Peak 1543 (3.94, 1.66, 32.89 ppm): 10 chemical-shift based assignments, quality = 0.995, support = 8.27, residual support = 318.0: * O T HA LYS+ 121 - HB2 LYS+ 121 2.91 +/- 0.05 94.596% * 82.0392% (1.00 10.00 8.31 319.44) = 99.549% kept HA ALA 120 - HB2 LYS+ 121 5.54 +/- 0.19 2.020% * 17.2819% (0.76 1.00 5.51 1.53) = 0.448% QB SER 117 - HB2 LYS+ 121 5.23 +/- 0.56 3.345% * 0.0685% (0.84 1.00 0.02 0.02) = 0.003% T HA LYS+ 65 - HB2 LYS+ 121 15.29 +/- 0.55 0.005% * 0.2798% (0.34 10.00 0.02 0.02) = 0.000% HA PHE 60 - HB2 LYS+ 121 11.34 +/- 0.59 0.029% * 0.0228% (0.28 1.00 0.02 0.02) = 0.000% HB THR 94 - HB2 LYS+ 121 15.86 +/- 0.38 0.004% * 0.0813% (0.99 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 LYS+ 121 19.48 +/- 0.74 0.001% * 0.0337% (0.41 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 LYS+ 121 23.71 +/- 0.72 0.000% * 0.0813% (0.99 1.00 0.02 0.02) = 0.000% QB SER 48 - HB2 LYS+ 121 24.25 +/- 0.59 0.000% * 0.0776% (0.95 1.00 0.02 0.02) = 0.000% QB SER 85 - HB2 LYS+ 121 22.56 +/- 0.31 0.000% * 0.0337% (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 = 7.69, residual support = 319.4: * O T HG2 LYS+ 121 - HB2 LYS+ 121 2.95 +/- 0.08 99.062% * 99.7211% (1.00 10.00 7.69 319.44) = 100.000% kept QG2 VAL 107 - HB2 LYS+ 121 7.88 +/- 0.33 0.286% * 0.0921% (0.92 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HB2 LYS+ 121 6.98 +/- 0.46 0.631% * 0.0308% (0.31 1.00 0.02 0.93) = 0.000% HG13 ILE 103 - HB2 LYS+ 121 12.55 +/- 0.65 0.018% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% QB ALA 20 - HB2 LYS+ 121 18.80 +/- 0.62 0.002% * 0.0799% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HB2 LYS+ 121 19.91 +/- 0.75 0.001% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 1546 (0.80, 1.66, 32.89 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 7.13, residual support = 319.4: * O T HG3 LYS+ 121 - HB2 LYS+ 121 2.76 +/- 0.14 99.748% * 99.0974% (1.00 10.00 7.13 319.44) = 99.999% kept T QD2 LEU 123 - HB2 LYS+ 121 7.82 +/- 0.16 0.201% * 0.4824% (0.49 10.00 0.02 2.40) = 0.001% QD1 ILE 56 - HB2 LYS+ 121 10.20 +/- 0.47 0.043% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% T QD2 LEU 73 - HB2 LYS+ 121 13.94 +/- 1.14 0.007% * 0.3380% (0.34 10.00 0.02 0.02) = 0.000% HG LEU 31 - HB2 LYS+ 121 20.37 +/- 0.84 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 = 0.646, support = 8.51, residual support = 319.4: O T HB3 LYS+ 121 - HB2 LYS+ 121 1.75 +/- 0.00 77.227% * 23.0703% (0.31 10.00 8.78 319.44) = 51.150% kept * O T HD2 LYS+ 121 - HB2 LYS+ 121 2.28 +/- 0.50 22.764% * 74.7463% (1.00 10.00 8.23 319.44) = 48.850% kept T QD LYS+ 66 - HB2 LYS+ 121 10.40 +/- 0.99 0.002% * 0.5985% (0.80 10.00 0.02 0.02) = 0.000% HG LEU 104 - HB2 LYS+ 121 8.93 +/- 0.52 0.005% * 0.0231% (0.31 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HB2 LYS+ 121 15.83 +/- 0.66 0.000% * 0.7408% (0.99 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - HB2 LYS+ 121 18.75 +/- 0.78 0.000% * 0.5712% (0.76 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - HB2 LYS+ 121 11.07 +/- 0.58 0.001% * 0.0131% (0.18 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB2 LYS+ 121 11.82 +/- 0.46 0.001% * 0.0166% (0.22 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HB2 LYS+ 121 18.10 +/- 0.96 0.000% * 0.1479% (0.20 10.00 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LYS+ 121 20.58 +/- 0.42 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 = 0.985, support = 7.1, residual support = 294.5: * QE LYS+ 121 - HB2 LYS+ 121 3.59 +/- 0.28 87.730% * 57.4258% (1.00 7.17 319.44) = 90.648% kept HB3 HIS 122 - HB2 LYS+ 121 5.09 +/- 0.30 12.267% * 42.3677% (0.84 6.34 52.95) = 9.352% kept HG2 GLN 30 - HB2 LYS+ 121 22.62 +/- 0.62 0.001% * 0.1100% (0.69 0.02 0.02) = 0.000% HB3 ASN 28 - HB2 LYS+ 121 25.00 +/- 0.57 0.001% * 0.0718% (0.45 0.02 0.02) = 0.000% HB3 ASP- 78 - HB2 LYS+ 121 27.12 +/- 0.75 0.001% * 0.0247% (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 = 319.4: * O T HA LYS+ 121 - HG2 LYS+ 121 2.41 +/- 0.52 99.134% * 99.1042% (1.00 10.00 7.36 319.44) = 99.999% kept HA ALA 120 - HG2 LYS+ 121 6.59 +/- 0.29 0.540% * 0.0757% (0.76 1.00 0.02 1.53) = 0.000% QB SER 117 - HG2 LYS+ 121 6.56 +/- 1.19 0.308% * 0.0828% (0.84 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HG2 LYS+ 121 16.61 +/- 1.28 0.003% * 0.3381% (0.34 10.00 0.02 0.02) = 0.000% HA PHE 60 - HG2 LYS+ 121 13.46 +/- 1.07 0.013% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HB THR 94 - HG2 LYS+ 121 17.72 +/- 0.69 0.002% * 0.0982% (0.99 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG2 LYS+ 121 20.36 +/- 1.52 0.001% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% QB SER 48 - HG2 LYS+ 121 26.20 +/- 0.93 0.000% * 0.0937% (0.95 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HG2 LYS+ 121 26.12 +/- 0.75 0.000% * 0.0982% (0.99 1.00 0.02 0.02) = 0.000% QB SER 85 - HG2 LYS+ 121 23.67 +/- 0.72 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 = 7.69, residual support = 319.4: * O T HB2 LYS+ 121 - HG2 LYS+ 121 2.95 +/- 0.08 99.326% * 99.4783% (1.00 10.00 7.69 319.44) = 100.000% kept HB2 LEU 123 - HG2 LYS+ 121 6.99 +/- 0.78 0.645% * 0.0307% (0.31 1.00 0.02 2.40) = 0.000% QD LYS+ 102 - HG2 LYS+ 121 13.81 +/- 1.38 0.013% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - HG2 LYS+ 121 16.86 +/- 1.02 0.003% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HG2 LYS+ 121 17.16 +/- 1.34 0.003% * 0.0892% (0.90 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HG2 LYS+ 121 16.13 +/- 1.09 0.004% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% QB ALA 57 - HG2 LYS+ 121 16.78 +/- 0.57 0.003% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG2 LYS+ 121 19.36 +/- 1.27 0.001% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 121 19.41 +/- 0.61 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 121 23.47 +/- 1.38 0.000% * 0.0975% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 1551 (1.15, 1.15, 24.39 ppm): 1 diagonal assignment: * HG2 LYS+ 121 - HG2 LYS+ 121 (1.00) kept Peak 1552 (0.80, 1.15, 24.39 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 319.4: * O T HG3 LYS+ 121 - HG2 LYS+ 121 1.75 +/- 0.00 99.990% * 99.3314% (1.00 10.00 6.31 319.44) = 100.000% kept QD2 LEU 123 - HG2 LYS+ 121 8.39 +/- 0.38 0.009% * 0.0483% (0.49 1.00 0.02 2.40) = 0.000% T QD2 LEU 73 - HG2 LYS+ 121 14.79 +/- 2.01 0.000% * 0.3388% (0.34 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - HG2 LYS+ 121 12.25 +/- 0.47 0.001% * 0.0602% (0.61 1.00 0.02 0.02) = 0.000% T HG LEU 31 - HG2 LYS+ 121 20.98 +/- 1.58 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 = 0.843, support = 7.33, residual support = 319.4: * O T HD2 LYS+ 121 - HG2 LYS+ 121 2.76 +/- 0.20 51.218% * 75.5250% (1.00 10.00 7.22 319.44) = 77.329% kept O T HB3 LYS+ 121 - HG2 LYS+ 121 2.79 +/- 0.09 48.650% * 23.3106% (0.31 10.00 7.70 319.44) = 22.671% kept T QD LYS+ 66 - HG2 LYS+ 121 11.53 +/- 1.08 0.011% * 0.6048% (0.80 10.00 0.02 0.02) = 0.000% HG LEU 104 - HG2 LYS+ 121 8.44 +/- 1.22 0.093% * 0.0233% (0.31 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 111 - HG2 LYS+ 121 13.88 +/- 0.66 0.003% * 0.1681% (0.22 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - HG2 LYS+ 121 10.81 +/- 1.73 0.023% * 0.0132% (0.18 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG2 LYS+ 121 17.44 +/- 1.29 0.001% * 0.0749% (0.99 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HG2 LYS+ 121 20.09 +/- 1.51 0.000% * 0.1495% (0.20 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HG2 LYS+ 121 20.51 +/- 1.25 0.000% * 0.0577% (0.76 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HG2 LYS+ 121 21.51 +/- 1.20 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 = 0.996, support = 6.28, residual support = 313.3: * O QE LYS+ 121 - HG2 LYS+ 121 2.63 +/- 0.53 96.583% * 60.0680% (1.00 6.31 319.44) = 97.716% kept HB3 HIS 122 - HG2 LYS+ 121 5.90 +/- 1.27 3.416% * 39.6867% (0.84 4.99 52.95) = 2.284% kept HG2 GLN 30 - HG2 LYS+ 121 23.51 +/- 1.70 0.000% * 0.1307% (0.69 0.02 0.02) = 0.000% HB3 ASN 28 - HG2 LYS+ 121 25.47 +/- 1.32 0.000% * 0.0853% (0.45 0.02 0.02) = 0.000% HB3 ASP- 78 - HG2 LYS+ 121 29.06 +/- 1.13 0.000% * 0.0294% (0.15 0.02 0.02) = 0.000% Distance limit 3.79 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 = 6.77, residual support = 319.4: * O T HA LYS+ 121 - HG3 LYS+ 121 3.45 +/- 0.25 95.364% * 98.4706% (1.00 10.00 6.77 319.44) = 99.997% kept QB SER 117 - HG3 LYS+ 121 6.41 +/- 0.80 2.662% * 0.0822% (0.84 1.00 0.02 0.02) = 0.002% HA ALA 120 - HG3 LYS+ 121 7.63 +/- 0.15 0.874% * 0.0753% (0.76 1.00 0.02 1.53) = 0.001% T HA LYS+ 65 - QD2 LEU 73 10.60 +/- 0.32 0.120% * 0.1145% (0.12 10.00 0.02 0.02) = 0.000% HA PHE 60 - QD2 LEU 73 8.62 +/- 0.74 0.546% * 0.0093% (0.09 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - QD2 LEU 73 15.45 +/- 1.06 0.015% * 0.3358% (0.34 10.00 0.02 0.02) = 0.000% HB THR 94 - QD2 LEU 73 11.10 +/- 1.35 0.144% * 0.0333% (0.34 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HG3 LYS+ 121 17.03 +/- 0.96 0.008% * 0.3359% (0.34 10.00 0.02 0.02) = 0.000% HA2 GLY 16 - QD2 LEU 73 10.53 +/- 0.82 0.131% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% HA PHE 60 - HG3 LYS+ 121 13.14 +/- 0.82 0.040% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HB THR 94 - HG3 LYS+ 121 16.57 +/- 0.62 0.009% * 0.0976% (0.99 1.00 0.02 0.02) = 0.000% QB SER 85 - QD2 LEU 73 13.39 +/- 0.91 0.036% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% QB SER 48 - QD2 LEU 73 15.17 +/- 0.52 0.015% * 0.0318% (0.32 1.00 0.02 0.02) = 0.000% QB SER 117 - QD2 LEU 73 15.52 +/- 1.06 0.015% * 0.0280% (0.28 1.00 0.02 0.02) = 0.000% HA ALA 120 - QD2 LEU 73 15.75 +/- 0.89 0.013% * 0.0257% (0.26 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD2 LEU 73 19.06 +/- 0.83 0.004% * 0.0333% (0.34 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG3 LYS+ 121 20.74 +/- 1.12 0.003% * 0.0405% (0.41 1.00 0.02 0.02) = 0.000% QB SER 48 - HG3 LYS+ 121 25.46 +/- 0.77 0.001% * 0.0931% (0.95 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HG3 LYS+ 121 25.60 +/- 0.61 0.001% * 0.0976% (0.99 1.00 0.02 0.02) = 0.000% QB SER 85 - HG3 LYS+ 121 22.46 +/- 0.66 0.001% * 0.0405% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 4.58 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 = 7.13, residual support = 319.4: * O T HB2 LYS+ 121 - HG3 LYS+ 121 2.76 +/- 0.14 99.280% * 98.6953% (1.00 10.00 7.13 319.44) = 99.999% kept T HB2 LEU 123 - HG3 LYS+ 121 8.21 +/- 0.70 0.167% * 0.3046% (0.31 10.00 0.02 2.40) = 0.001% HD2 LYS+ 74 - QD2 LEU 73 7.26 +/- 0.51 0.347% * 0.0204% (0.21 1.00 0.02 41.21) = 0.000% HB VAL 83 - QD2 LEU 73 9.33 +/- 0.90 0.083% * 0.0330% (0.33 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 121 - QD2 LEU 73 13.94 +/- 1.14 0.007% * 0.3366% (0.34 10.00 0.02 0.02) = 0.000% QD LYS+ 65 - QD2 LEU 73 10.77 +/- 0.54 0.032% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HG3 LYS+ 121 12.79 +/- 1.30 0.014% * 0.0519% (0.53 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - QD2 LEU 73 12.06 +/- 0.32 0.015% * 0.0302% (0.31 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QD2 LEU 73 12.33 +/- 1.31 0.016% * 0.0177% (0.18 1.00 0.02 0.02) = 0.000% QB ALA 57 - QD2 LEU 73 11.58 +/- 0.45 0.019% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HG3 LYS+ 121 16.83 +/- 0.84 0.002% * 0.0885% (0.90 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - HG3 LYS+ 121 17.24 +/- 0.76 0.002% * 0.0985% (1.00 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HG3 LYS+ 121 15.43 +/- 0.86 0.004% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 LYS+ 121 18.75 +/- 0.98 0.001% * 0.0599% (0.61 1.00 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 121 16.60 +/- 0.38 0.002% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QD2 LEU 73 15.12 +/- 1.03 0.004% * 0.0115% (0.12 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 121 22.33 +/- 1.24 0.000% * 0.0967% (0.98 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 121 18.68 +/- 0.50 0.001% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QD2 LEU 73 15.99 +/- 1.01 0.003% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - QD2 LEU 73 19.98 +/- 1.36 0.001% * 0.0094% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.67 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 = 319.4: * O T HG2 LYS+ 121 - HG3 LYS+ 121 1.75 +/- 0.00 99.891% * 98.9593% (1.00 10.00 6.31 319.44) = 100.000% kept T HB3 LEU 31 - QD2 LEU 73 6.58 +/- 0.52 0.041% * 0.0938% (0.09 10.00 0.02 3.29) = 0.000% QB ALA 20 - QD2 LEU 73 6.42 +/- 0.62 0.050% * 0.0270% (0.27 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - HG3 LYS+ 121 9.16 +/- 0.31 0.005% * 0.0914% (0.92 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 121 - QD2 LEU 73 14.79 +/- 2.01 0.000% * 0.3375% (0.34 10.00 0.02 0.02) = 0.000% HG13 ILE 119 - HG3 LYS+ 121 9.42 +/- 0.60 0.005% * 0.0305% (0.31 1.00 0.02 0.93) = 0.000% HG13 ILE 103 - QD2 LEU 73 10.05 +/- 1.48 0.004% * 0.0164% (0.17 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HG3 LYS+ 121 11.60 +/- 0.99 0.001% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - QD2 LEU 73 11.22 +/- 1.11 0.002% * 0.0312% (0.31 1.00 0.02 0.02) = 0.000% T HB3 LEU 31 - HG3 LYS+ 121 19.32 +/- 1.23 0.000% * 0.2751% (0.28 10.00 0.02 0.02) = 0.000% HG13 ILE 119 - QD2 LEU 73 12.40 +/- 1.10 0.001% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% QB ALA 20 - HG3 LYS+ 121 19.77 +/- 0.85 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 = 0.622, support = 6.84, residual support = 319.4: O T HB3 LYS+ 121 - HG3 LYS+ 121 2.32 +/- 0.13 78.841% * 23.1874% (0.31 10.00 7.03 319.44) = 54.606% kept * O T HD2 LYS+ 121 - HG3 LYS+ 121 2.92 +/- 0.07 20.228% * 75.1260% (1.00 10.00 6.62 319.44) = 45.393% kept QG2 THR 26 - QD2 LEU 73 5.79 +/- 0.77 0.475% * 0.0247% (0.33 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD2 LEU 73 6.26 +/- 0.41 0.227% * 0.0196% (0.26 1.00 0.02 41.21) = 0.000% T QD LYS+ 66 - HG3 LYS+ 121 12.24 +/- 1.02 0.004% * 0.6016% (0.80 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - QD2 LEU 73 8.19 +/- 0.49 0.044% * 0.0507% (0.07 10.00 0.02 41.21) = 0.000% HG LEU 104 - HG3 LYS+ 121 7.46 +/- 0.85 0.091% * 0.0232% (0.31 1.00 0.02 0.02) = 0.000% T QD LYS+ 66 - QD2 LEU 73 12.20 +/- 0.67 0.004% * 0.2051% (0.27 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QD2 LEU 73 13.96 +/- 2.43 0.003% * 0.2562% (0.34 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD2 LEU 73 10.56 +/- 0.72 0.010% * 0.0254% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - QD2 LEU 73 8.31 +/- 0.70 0.045% * 0.0045% (0.06 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HG3 LYS+ 121 10.61 +/- 1.33 0.012% * 0.0132% (0.18 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - QD2 LEU 73 14.15 +/- 1.16 0.002% * 0.0791% (0.11 10.00 0.02 0.02) = 0.000% HG LEU 104 - QD2 LEU 73 10.73 +/- 1.16 0.010% * 0.0079% (0.11 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HG3 LYS+ 121 13.12 +/- 0.54 0.002% * 0.0167% (0.22 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HG3 LYS+ 121 19.55 +/- 1.23 0.000% * 0.1487% (0.20 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG3 LYS+ 121 17.73 +/- 1.03 0.000% * 0.0745% (0.99 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HG3 LYS+ 121 19.95 +/- 0.95 0.000% * 0.0574% (0.76 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HG3 LYS+ 121 20.93 +/- 0.89 0.000% * 0.0725% (0.97 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD2 LEU 73 16.95 +/- 1.34 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 = 6.0, residual support = 319.4: * O QE LYS+ 121 - HG3 LYS+ 121 2.54 +/- 0.47 93.513% * 98.9477% (1.00 6.00 319.44) = 99.993% kept HG2 GLN 30 - QD2 LEU 73 5.03 +/- 1.13 5.475% * 0.0773% (0.23 0.02 4.87) = 0.005% HB3 HIS 122 - HG3 LYS+ 121 6.29 +/- 0.88 0.908% * 0.2755% (0.84 0.02 52.95) = 0.003% HB3 ASN 28 - QD2 LEU 73 9.48 +/- 0.46 0.054% * 0.0504% (0.15 0.02 0.02) = 0.000% QE LYS+ 121 - QD2 LEU 73 12.69 +/- 2.79 0.020% * 0.1125% (0.34 0.02 0.02) = 0.000% HB3 HIS 122 - QD2 LEU 73 11.33 +/- 1.09 0.024% * 0.0939% (0.28 0.02 0.02) = 0.000% HB3 ASP- 78 - QD2 LEU 73 14.39 +/- 0.39 0.004% * 0.0174% (0.05 0.02 0.02) = 0.000% HG2 GLN 30 - HG3 LYS+ 121 22.86 +/- 1.29 0.000% * 0.2266% (0.69 0.02 0.02) = 0.000% HB3 ASN 28 - HG3 LYS+ 121 24.50 +/- 0.93 0.000% * 0.1479% (0.45 0.02 0.02) = 0.000% HB3 ASP- 78 - HG3 LYS+ 121 28.16 +/- 0.95 0.000% * 0.0509% (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 = 7.56, residual support = 303.3: * T HA LYS+ 121 - HD2 LYS+ 121 3.92 +/- 0.38 50.020% * 56.2480% (1.00 10.00 7.74 319.44) = 94.931% kept T HA ALA 120 - HD2 LYS+ 121 6.33 +/- 0.34 3.455% * 42.9863% (0.76 10.00 4.19 1.53) = 5.011% kept QB SER 117 - HD2 LYS+ 121 5.14 +/- 1.89 30.413% * 0.0470% (0.84 1.00 0.02 0.02) = 0.048% T HA LYS+ 65 - QD LYS+ 66 5.51 +/- 0.65 9.460% * 0.0239% (0.04 10.00 0.02 27.57) = 0.008% T HA LYS+ 121 - QD LYS+ 66 10.55 +/- 0.93 0.171% * 0.0699% (0.12 10.00 0.02 0.02) = 0.000% HA ALA 120 - QD LYS+ 66 7.20 +/- 0.96 2.130% * 0.0053% (0.10 1.00 0.02 0.02) = 0.000% HA PHE 60 - HD3 LYS+ 74 7.20 +/- 1.05 2.775% * 0.0024% (0.04 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HD2 LYS+ 121 15.54 +/- 1.80 0.028% * 0.1919% (0.34 10.00 0.02 0.02) = 0.000% HA PHE 60 - HD2 LYS+ 121 11.44 +/- 1.52 0.197% * 0.0156% (0.28 1.00 0.02 0.02) = 0.000% HB THR 94 - HD3 LYS+ 74 9.90 +/- 0.61 0.242% * 0.0087% (0.15 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HD3 LYS+ 74 12.72 +/- 0.98 0.060% * 0.0299% (0.05 10.00 0.02 0.02) = 0.000% QB SER 48 - HD3 LYS+ 74 10.94 +/- 0.79 0.136% * 0.0083% (0.15 1.00 0.02 0.02) = 0.000% HB THR 94 - HD2 LYS+ 121 15.68 +/- 0.90 0.018% * 0.0558% (0.99 1.00 0.02 0.02) = 0.000% HA PHE 60 - QD LYS+ 66 9.00 +/- 1.09 0.457% * 0.0019% (0.03 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QD LYS+ 66 9.96 +/- 0.87 0.241% * 0.0029% (0.05 1.00 0.02 0.02) = 0.000% QB SER 117 - QD LYS+ 66 11.55 +/- 0.86 0.090% * 0.0058% (0.10 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HD3 LYS+ 74 13.60 +/- 0.47 0.034% * 0.0087% (0.15 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - HD3 LYS+ 74 20.49 +/- 0.97 0.003% * 0.0877% (0.16 10.00 0.02 0.02) = 0.000% HA2 GLY 16 - HD2 LYS+ 121 19.70 +/- 2.19 0.006% * 0.0231% (0.41 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HD2 LYS+ 121 23.63 +/- 0.89 0.001% * 0.0558% (0.99 1.00 0.02 0.02) = 0.000% QB SER 48 - HD2 LYS+ 121 24.14 +/- 1.08 0.001% * 0.0532% (0.95 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HD3 LYS+ 74 15.24 +/- 0.78 0.019% * 0.0036% (0.06 1.00 0.02 0.02) = 0.000% QB SER 117 - HD3 LYS+ 74 17.71 +/- 0.89 0.008% * 0.0073% (0.13 1.00 0.02 0.02) = 0.000% QB SER 85 - HD3 LYS+ 74 15.66 +/- 0.87 0.015% * 0.0036% (0.06 1.00 0.02 0.02) = 0.000% QB SER 85 - HD2 LYS+ 121 22.34 +/- 0.87 0.002% * 0.0231% (0.41 1.00 0.02 0.02) = 0.000% HB THR 94 - QD LYS+ 66 17.92 +/- 1.17 0.006% * 0.0069% (0.12 1.00 0.02 0.02) = 0.000% HA ALA 120 - HD3 LYS+ 74 19.30 +/- 1.00 0.005% * 0.0067% (0.12 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD LYS+ 66 20.29 +/- 1.19 0.003% * 0.0069% (0.12 1.00 0.02 0.02) = 0.000% QB SER 48 - QD LYS+ 66 21.34 +/- 1.09 0.002% * 0.0066% (0.12 1.00 0.02 0.02) = 0.000% QB SER 85 - QD LYS+ 66 24.05 +/- 1.02 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 = 0.954, support = 7.98, residual support = 312.0: * O T HB2 LYS+ 121 - HD2 LYS+ 121 2.28 +/- 0.50 22.490% * 94.1836% (1.00 10.00 8.23 319.44) = 94.908% kept O HD2 LYS+ 74 - HD3 LYS+ 74 1.75 +/- 0.00 76.476% * 1.4860% (0.09 1.00 3.34 173.63) = 5.092% kept T QD LYS+ 65 - QD LYS+ 66 6.03 +/- 0.74 0.071% * 0.1169% (0.12 10.00 0.02 27.57) = 0.000% HB2 LEU 123 - QD LYS+ 66 7.09 +/- 1.42 0.912% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HD2 LYS+ 121 7.36 +/- 0.83 0.018% * 0.0291% (0.31 1.00 0.02 2.40) = 0.000% T HB2 LYS+ 121 - QD LYS+ 66 10.40 +/- 0.99 0.002% * 0.1171% (0.12 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HD3 LYS+ 74 11.05 +/- 1.12 0.001% * 0.1466% (0.16 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HD2 LYS+ 121 15.69 +/- 1.35 0.000% * 0.9397% (1.00 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HD2 LYS+ 121 14.46 +/- 1.28 0.000% * 0.4955% (0.53 10.00 0.02 0.02) = 0.000% QB ALA 57 - HD3 LYS+ 74 6.82 +/- 0.38 0.023% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HD2 LYS+ 121 14.14 +/- 1.56 0.000% * 0.2619% (0.28 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HD2 LYS+ 121 18.18 +/- 1.59 0.000% * 0.8447% (0.90 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HD2 LYS+ 121 17.41 +/- 1.59 0.000% * 0.5713% (0.61 10.00 0.02 0.02) = 0.000% HB VAL 83 - HD3 LYS+ 74 12.09 +/- 0.86 0.001% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 121 - HD3 LYS+ 74 18.10 +/- 0.96 0.000% * 0.1469% (0.16 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HD3 LYS+ 74 10.92 +/- 0.60 0.001% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% QB ALA 57 - QD LYS+ 66 10.61 +/- 0.96 0.002% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% QB ALA 57 - HD2 LYS+ 121 14.85 +/- 0.65 0.000% * 0.0291% (0.31 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - QD LYS+ 66 18.97 +/- 0.73 0.000% * 0.1050% (0.11 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HD2 LYS+ 121 16.96 +/- 0.73 0.000% * 0.0321% (0.34 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - QD LYS+ 66 19.46 +/- 1.00 0.000% * 0.0616% (0.07 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HD3 LYS+ 74 20.81 +/- 0.98 0.000% * 0.0773% (0.08 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HD3 LYS+ 74 22.74 +/- 0.56 0.000% * 0.1317% (0.14 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QD LYS+ 66 14.33 +/- 1.04 0.000% * 0.0071% (0.08 1.00 0.02 0.02) = 0.000% HB VAL 83 - HD2 LYS+ 121 22.02 +/- 1.56 0.000% * 0.0923% (0.98 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QD LYS+ 66 18.74 +/- 1.10 0.000% * 0.0326% (0.03 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HD3 LYS+ 74 19.90 +/- 0.53 0.000% * 0.0408% (0.04 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - QD LYS+ 66 16.95 +/- 1.28 0.000% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% HB VAL 83 - QD LYS+ 66 22.33 +/- 1.22 0.000% * 0.0115% (0.12 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HD3 LYS+ 74 20.36 +/- 1.15 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 = 7.22, residual support = 319.4: * O T HG2 LYS+ 121 - HD2 LYS+ 121 2.76 +/- 0.20 93.254% * 99.3656% (1.00 10.00 7.22 319.44) = 99.999% kept QB ALA 20 - HD3 LYS+ 74 5.20 +/- 0.71 3.449% * 0.0124% (0.12 1.00 0.02 8.30) = 0.000% QG2 VAL 107 - HD2 LYS+ 121 7.83 +/- 0.58 0.218% * 0.0917% (0.92 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HD2 LYS+ 121 7.37 +/- 1.05 0.362% * 0.0307% (0.31 1.00 0.02 0.93) = 0.000% HG13 ILE 119 - QD LYS+ 66 6.45 +/- 1.43 2.600% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 121 - QD LYS+ 66 11.53 +/- 1.08 0.021% * 0.1236% (0.12 10.00 0.02 0.02) = 0.000% HG13 ILE 103 - HD2 LYS+ 121 12.41 +/- 1.18 0.014% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - HD3 LYS+ 74 10.69 +/- 0.63 0.032% * 0.0143% (0.14 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - QD LYS+ 66 11.01 +/- 0.99 0.028% * 0.0114% (0.11 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 121 - HD3 LYS+ 74 20.09 +/- 1.51 0.001% * 0.1550% (0.16 10.00 0.02 0.02) = 0.000% QB ALA 20 - HD2 LYS+ 121 18.78 +/- 1.33 0.001% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 20 - QD LYS+ 66 14.11 +/- 0.93 0.006% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HD3 LYS+ 74 13.35 +/- 1.10 0.009% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HD2 LYS+ 121 19.85 +/- 1.90 0.001% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HD3 LYS+ 74 16.26 +/- 0.54 0.002% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HD3 LYS+ 74 16.52 +/- 0.34 0.002% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - QD LYS+ 66 18.03 +/- 1.10 0.001% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - QD LYS+ 66 20.31 +/- 0.84 0.001% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.04 A, kept. Peak 1564 (0.80, 1.50, 29.95 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 6.62, residual support = 319.4: * O T HG3 LYS+ 121 - HD2 LYS+ 121 2.92 +/- 0.07 78.975% * 99.1222% (1.00 10.00 6.62 319.44) = 99.998% kept QD2 LEU 123 - QD LYS+ 66 4.06 +/- 0.92 20.461% * 0.0060% (0.06 1.00 0.02 0.02) = 0.002% T QD2 LEU 73 - HD3 LYS+ 74 8.19 +/- 0.49 0.184% * 0.0527% (0.05 10.00 0.02 41.21) = 0.000% QD2 LEU 123 - HD2 LYS+ 121 8.30 +/- 0.64 0.187% * 0.0482% (0.49 1.00 0.02 2.40) = 0.000% T QD2 LEU 73 - HD2 LYS+ 121 13.96 +/- 2.43 0.013% * 0.3381% (0.34 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - HD2 LYS+ 121 10.22 +/- 0.60 0.045% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - QD LYS+ 66 12.24 +/- 1.02 0.016% * 0.1233% (0.12 10.00 0.02 0.02) = 0.000% T QD2 LEU 73 - QD LYS+ 66 12.20 +/- 0.67 0.016% * 0.0420% (0.04 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - HD3 LYS+ 74 10.29 +/- 0.53 0.043% * 0.0094% (0.09 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - QD LYS+ 66 10.45 +/- 1.02 0.049% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - HD3 LYS+ 74 19.55 +/- 1.23 0.001% * 0.1546% (0.16 10.00 0.02 0.02) = 0.000% HG LEU 31 - HD2 LYS+ 121 20.29 +/- 1.95 0.001% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% QD2 LEU 123 - HD3 LYS+ 74 16.60 +/- 0.94 0.002% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% HG LEU 31 - HD3 LYS+ 74 14.57 +/- 0.47 0.005% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HG LEU 31 - QD LYS+ 66 20.18 +/- 1.16 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 = 6.47, residual support = 302.4: * O QE LYS+ 121 - HD2 LYS+ 121 2.27 +/- 0.11 90.669% * 58.4893% (1.00 1.00 6.55 319.44) = 93.601% kept HB3 HIS 122 - HD2 LYS+ 121 5.44 +/- 2.08 9.130% * 39.7097% (0.84 1.00 5.32 52.95) = 6.399% kept HB3 HIS 122 - QD LYS+ 66 7.46 +/- 1.36 0.176% * 0.0186% (0.10 1.00 0.02 0.02) = 0.000% T HG2 GLN 30 - HD3 LYS+ 74 12.76 +/- 0.49 0.003% * 0.1914% (0.11 10.00 0.02 0.02) = 0.000% QE LYS+ 121 - QD LYS+ 66 10.88 +/- 1.05 0.010% * 0.0222% (0.12 1.00 0.02 0.02) = 0.000% T HG2 GLN 30 - HD2 LYS+ 121 22.59 +/- 2.20 0.000% * 1.2272% (0.69 10.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HD3 LYS+ 74 11.03 +/- 1.33 0.009% * 0.0043% (0.02 1.00 0.02 0.02) = 0.000% T HG2 GLN 30 - QD LYS+ 66 19.33 +/- 0.90 0.000% * 0.1526% (0.09 10.00 0.02 0.02) = 0.000% QE LYS+ 121 - HD3 LYS+ 74 16.98 +/- 1.97 0.001% * 0.0279% (0.16 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HD3 LYS+ 74 16.05 +/- 1.05 0.001% * 0.0233% (0.13 1.00 0.02 0.02) = 0.000% HB3 ASN 28 - HD2 LYS+ 121 24.89 +/- 1.68 0.000% * 0.0801% (0.45 1.00 0.02 0.02) = 0.000% HB3 ASN 28 - HD3 LYS+ 74 18.38 +/- 0.48 0.000% * 0.0125% (0.07 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HD2 LYS+ 121 26.97 +/- 1.28 0.000% * 0.0276% (0.15 1.00 0.02 0.02) = 0.000% HB3 ASN 28 - QD LYS+ 66 24.41 +/- 0.89 0.000% * 0.0100% (0.06 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - QD LYS+ 66 23.96 +/- 1.40 0.000% * 0.0034% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 1567 (4.88, 4.88, 56.57 ppm): 1 diagonal assignment: * HA HIS 122 - HA HIS 122 (1.00) kept Peak 1568 (3.45, 4.88, 56.57 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 2.76, residual support = 68.8: * O T HB2 HIS 122 - HA HIS 122 2.46 +/- 0.04 99.998% * 99.8210% (1.00 10.00 2.76 68.84) = 100.000% kept HA LYS+ 112 - HA HIS 122 15.34 +/- 0.34 0.002% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% HB THR 46 - HA HIS 122 20.23 +/- 0.55 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 = 0.996, support = 3.64, residual support = 68.4: * O T HB3 HIS 122 - HA HIS 122 2.70 +/- 0.30 83.542% * 87.7370% (1.00 10.00 3.65 68.84) = 97.338% kept QE LYS+ 121 - HA HIS 122 5.52 +/- 2.08 16.457% * 12.1817% (0.84 1.00 3.32 52.95) = 2.662% kept HG2 GLN 30 - HA HIS 122 20.84 +/- 0.88 0.000% * 0.0299% (0.34 1.00 0.02 0.02) = 0.000% HB3 ASN 28 - HA HIS 122 23.82 +/- 0.89 0.000% * 0.0154% (0.18 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HA HIS 122 28.27 +/- 0.94 0.000% * 0.0361% (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 = 2.76, residual support = 68.8: * O T HA HIS 122 - HB2 HIS 122 2.46 +/- 0.04 99.967% * 99.8702% (1.00 10.00 2.76 68.84) = 100.000% kept HA VAL 41 - HB2 HIS 122 9.76 +/- 1.08 0.032% * 0.0800% (0.80 1.00 0.02 0.02) = 0.000% HA PHE 45 - HB2 HIS 122 17.25 +/- 0.71 0.001% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HA MET 92 - HB2 HIS 122 22.19 +/- 0.65 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 = 1.0, support = 3.54, residual support = 68.8: * O T HB3 HIS 122 - HB2 HIS 122 1.75 +/- 0.00 99.454% * 99.8240% (1.00 10.00 3.54 68.84) = 100.000% kept QE LYS+ 121 - HB2 HIS 122 6.73 +/- 2.27 0.546% * 0.0834% (0.84 1.00 0.02 52.95) = 0.000% HG2 GLN 30 - HB2 HIS 122 19.09 +/- 0.96 0.000% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% HB3 ASN 28 - HB2 HIS 122 22.73 +/- 1.08 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HB2 HIS 122 26.60 +/- 1.05 0.000% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.58 A violated in 0 structures by 0.00 A, kept. Peak 1573 (4.88, 2.76, 31.73 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.65, residual support = 68.8: * O T HA HIS 122 - HB3 HIS 122 2.70 +/- 0.30 99.957% * 99.8702% (1.00 10.00 3.65 68.84) = 100.000% kept HA VAL 41 - HB3 HIS 122 10.19 +/- 1.20 0.040% * 0.0800% (0.80 1.00 0.02 0.02) = 0.000% HA PHE 45 - HB3 HIS 122 16.63 +/- 0.66 0.002% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HA MET 92 - HB3 HIS 122 21.04 +/- 0.60 0.001% * 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 = 3.54, residual support = 68.8: * O T HB2 HIS 122 - HB3 HIS 122 1.75 +/- 0.00 99.999% * 99.8210% (1.00 10.00 3.54 68.84) = 100.000% kept HA LYS+ 112 - HB3 HIS 122 13.60 +/- 0.54 0.000% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% HB THR 46 - HB3 HIS 122 17.83 +/- 0.49 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 = 199.7: * O T HB2 LEU 123 - HA LEU 123 2.94 +/- 0.18 99.583% * 98.5720% (1.00 10.00 6.00 199.69) = 100.000% kept T QD LYS+ 99 - HA LEU 123 10.21 +/- 0.85 0.070% * 0.4052% (0.41 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA LEU 123 7.73 +/- 0.15 0.317% * 0.0304% (0.31 1.00 0.02 2.40) = 0.000% T QD LYS+ 106 - HA LEU 123 16.44 +/- 0.61 0.003% * 0.4419% (0.45 10.00 0.02 0.02) = 0.000% QD LYS+ 65 - HA LEU 123 12.39 +/- 0.89 0.019% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HA LEU 123 18.38 +/- 1.03 0.002% * 0.0910% (0.92 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HA LEU 123 18.26 +/- 1.10 0.002% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HA LEU 123 20.02 +/- 0.91 0.001% * 0.0884% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HA LEU 123 19.25 +/- 1.17 0.001% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LEU 123 21.42 +/- 0.76 0.001% * 0.0984% (1.00 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HA LEU 123 23.77 +/- 0.82 0.000% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% HB VAL 83 - HA LEU 123 26.08 +/- 1.20 0.000% * 0.0405% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.06 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 = 5.89, residual support = 199.7: * O T HB3 LEU 123 - HA LEU 123 2.63 +/- 0.12 99.996% * 99.6484% (1.00 10.00 5.89 199.69) = 100.000% kept QB ALA 57 - HA LEU 123 15.86 +/- 0.49 0.002% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - HA LEU 123 20.23 +/- 1.88 0.001% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LEU 123 19.31 +/- 1.03 0.001% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HA LEU 123 20.59 +/- 0.41 0.000% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HA LEU 123 24.13 +/- 1.46 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 1579 (1.85, 4.38, 55.67 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 5.42, residual support = 199.7: * O T HG LEU 123 - HA LEU 123 3.50 +/- 0.47 83.992% * 98.6685% (0.69 10.00 5.42 199.69) = 99.993% kept QB LYS+ 66 - HA LEU 123 5.19 +/- 0.84 13.833% * 0.0222% (0.15 1.00 0.02 0.02) = 0.004% HG3 PRO 68 - HA LEU 123 8.96 +/- 2.49 2.056% * 0.1326% (0.92 1.00 0.02 0.02) = 0.003% HB3 ASP- 105 - HA LEU 123 11.61 +/- 0.32 0.075% * 0.1200% (0.84 1.00 0.02 0.02) = 0.000% T HB ILE 56 - HA LEU 123 18.19 +/- 0.73 0.005% * 0.2516% (0.18 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA LEU 123 15.51 +/- 0.37 0.013% * 0.0756% (0.53 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA LEU 123 18.77 +/- 0.55 0.004% * 0.1288% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 41 - HA LEU 123 16.23 +/- 1.24 0.011% * 0.0399% (0.28 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA LEU 123 19.57 +/- 1.16 0.003% * 0.1043% (0.73 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA LEU 123 17.91 +/- 0.88 0.006% * 0.0591% (0.41 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA LEU 123 23.72 +/- 1.13 0.001% * 0.1246% (0.87 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HA LEU 123 24.24 +/- 0.80 0.001% * 0.0987% (0.69 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA LEU 123 28.66 +/- 0.43 0.000% * 0.0929% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA LEU 123 28.55 +/- 0.71 0.000% * 0.0813% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.23 A, kept. Peak 1580 (0.86, 4.38, 55.67 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.05, residual support = 199.7: * T QD1 LEU 123 - HA LEU 123 2.20 +/- 0.61 99.455% * 99.6081% (1.00 10.00 6.05 199.69) = 100.000% kept QG1 VAL 70 - HA LEU 123 7.59 +/- 1.10 0.427% * 0.0919% (0.92 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HA LEU 123 9.56 +/- 0.93 0.089% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HA LEU 123 12.09 +/- 0.56 0.012% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HA LEU 123 13.63 +/- 0.86 0.012% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HA LEU 123 14.64 +/- 1.08 0.005% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 2 structures by 0.13 A, kept. Peak 1581 (0.82, 4.38, 55.67 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.76, residual support = 199.7: * T QD2 LEU 123 - HA LEU 123 2.84 +/- 0.19 99.870% * 99.9316% (1.00 10.00 4.76 199.69) = 100.000% kept HG3 LYS+ 121 - HA LEU 123 9.06 +/- 0.53 0.111% * 0.0486% (0.49 1.00 0.02 2.40) = 0.000% HB3 LEU 104 - HA LEU 123 12.09 +/- 0.56 0.019% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.13 A, kept. Peak 1582 (4.38, 1.68, 43.16 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 199.7: * O T HA LEU 123 - HB2 LEU 123 2.94 +/- 0.18 99.960% * 98.7431% (1.00 10.00 6.00 199.69) = 100.000% kept T HA LYS+ 99 - HB2 LEU 123 15.28 +/- 0.69 0.005% * 0.8565% (0.87 10.00 0.02 0.02) = 0.000% HA ASP- 113 - HB2 LEU 123 13.07 +/- 0.64 0.015% * 0.0520% (0.53 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB2 LEU 123 15.36 +/- 0.73 0.005% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB2 LEU 123 14.99 +/- 0.94 0.006% * 0.0520% (0.53 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB2 LEU 123 14.76 +/- 0.88 0.006% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB2 LEU 123 22.29 +/- 0.98 0.001% * 0.0953% (0.97 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB2 LEU 123 20.11 +/- 1.23 0.001% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 LEU 123 25.49 +/- 1.68 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 = 5.32, residual support = 199.7: * O T HG LEU 123 - HB2 LEU 123 2.33 +/- 0.23 99.030% * 97.8726% (0.69 10.00 5.32 199.69) = 100.000% kept QB LYS+ 66 - HB2 LEU 123 6.55 +/- 0.92 0.922% * 0.0220% (0.15 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 LEU 123 11.62 +/- 2.48 0.035% * 0.1315% (0.92 1.00 0.02 0.02) = 0.000% T QB LYS+ 106 - HB2 LEU 123 15.06 +/- 0.40 0.002% * 0.7496% (0.53 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 LEU 123 11.12 +/- 0.58 0.009% * 0.1190% (0.84 1.00 0.02 0.02) = 0.000% T HB VAL 41 - HB2 LEU 123 17.80 +/- 1.05 0.001% * 0.3962% (0.28 10.00 0.02 0.02) = 0.000% HB ILE 103 - HB2 LEU 123 18.95 +/- 0.48 0.000% * 0.1278% (0.90 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HB2 LEU 123 18.35 +/- 0.81 0.000% * 0.0586% (0.41 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 LEU 123 21.48 +/- 0.98 0.000% * 0.1035% (0.73 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 LEU 123 23.06 +/- 1.13 0.000% * 0.1236% (0.87 1.00 0.02 0.02) = 0.000% HB ILE 56 - HB2 LEU 123 17.35 +/- 0.74 0.001% * 0.0250% (0.18 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 LEU 123 23.17 +/- 0.90 0.000% * 0.0979% (0.69 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 LEU 123 28.49 +/- 0.59 0.000% * 0.0922% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 LEU 123 28.86 +/- 0.62 0.000% * 0.0807% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.71 A violated in 0 structures by 0.03 A, kept. Peak 1586 (0.86, 1.68, 43.16 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.95, residual support = 199.7: * O T QD1 LEU 123 - HB2 LEU 123 2.81 +/- 0.10 99.842% * 99.6081% (1.00 10.00 5.95 199.69) = 100.000% kept QG1 VAL 70 - HB2 LEU 123 9.50 +/- 0.99 0.082% * 0.0919% (0.92 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HB2 LEU 123 10.47 +/- 1.12 0.051% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HB2 LEU 123 12.17 +/- 0.58 0.016% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HB2 LEU 123 14.72 +/- 0.95 0.006% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HB2 LEU 123 16.42 +/- 1.00 0.003% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.01 A, kept. Peak 1587 (0.82, 1.68, 43.16 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 199.7: * O T QD2 LEU 123 - HB2 LEU 123 2.91 +/- 0.33 99.704% * 99.4960% (1.00 10.00 4.75 199.69) = 99.999% kept T HG3 LYS+ 121 - HB2 LEU 123 8.21 +/- 0.70 0.272% * 0.4843% (0.49 10.00 0.02 2.40) = 0.001% HB3 LEU 104 - HB2 LEU 123 12.17 +/- 0.58 0.023% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.13 A, kept. Peak 1594 (4.38, 1.85, 26.16 ppm): 9 chemical-shift based assignments, quality = 0.687, support = 5.42, residual support = 199.7: * O T HA LEU 123 - HG LEU 123 3.50 +/- 0.47 99.813% * 99.5102% (0.69 10.00 5.42 199.69) = 100.000% kept HA ASP- 113 - HG LEU 123 12.42 +/- 0.91 0.068% * 0.0524% (0.36 1.00 0.02 0.02) = 0.000% HA ILE 56 - HG LEU 123 13.93 +/- 0.61 0.032% * 0.0975% (0.67 1.00 0.02 0.02) = 0.000% HA PRO 58 - HG LEU 123 12.99 +/- 0.63 0.048% * 0.0373% (0.26 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HG LEU 123 15.85 +/- 0.94 0.014% * 0.0863% (0.60 1.00 0.02 0.02) = 0.000% HA LEU 40 - HG LEU 123 15.39 +/- 1.13 0.018% * 0.0524% (0.36 1.00 0.02 0.02) = 0.000% HA ASN 35 - HG LEU 123 22.71 +/- 1.15 0.002% * 0.0960% (0.66 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG LEU 123 19.31 +/- 1.21 0.004% * 0.0339% (0.23 1.00 0.02 0.02) = 0.000% HA SER 13 - HG LEU 123 24.79 +/- 1.74 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 = 5.32, residual support = 199.7: * O T HB2 LEU 123 - HG LEU 123 2.33 +/- 0.23 99.859% * 96.6014% (0.69 10.00 5.32 199.69) = 100.000% kept HB2 LYS+ 121 - HG LEU 123 7.20 +/- 0.42 0.124% * 0.0298% (0.21 1.00 0.02 2.40) = 0.000% T QD LYS+ 65 - HG LEU 123 12.19 +/- 0.84 0.007% * 0.3295% (0.23 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG LEU 123 17.48 +/- 1.19 0.001% * 0.8664% (0.62 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG LEU 123 19.70 +/- 1.06 0.000% * 0.8917% (0.63 10.00 0.02 0.02) = 0.000% T HG3 PRO 93 - HG LEU 123 19.44 +/- 0.72 0.000% * 0.9639% (0.69 10.00 0.02 0.02) = 0.000% QD LYS+ 99 - HG LEU 123 12.15 +/- 0.70 0.007% * 0.0397% (0.28 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HG LEU 123 16.19 +/- 0.81 0.001% * 0.0433% (0.31 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG LEU 123 19.91 +/- 1.02 0.000% * 0.0625% (0.44 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HG LEU 123 20.68 +/- 1.00 0.000% * 0.0547% (0.39 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG LEU 123 22.04 +/- 0.81 0.000% * 0.0774% (0.55 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG LEU 123 26.22 +/- 1.19 0.000% * 0.0397% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.02 A, kept. Peak 1596 (1.63, 1.85, 26.16 ppm): 6 chemical-shift based assignments, quality = 0.687, support = 5.21, residual support = 199.7: * O T HB3 LEU 123 - HG LEU 123 2.74 +/- 0.07 99.992% * 97.8109% (0.69 10.00 5.21 199.69) = 100.000% kept T HD3 LYS+ 111 - HG LEU 123 18.17 +/- 0.88 0.001% * 0.8772% (0.62 10.00 0.02 0.02) = 0.000% QB ALA 57 - HG LEU 123 14.32 +/- 0.46 0.005% * 0.0848% (0.60 1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG LEU 123 22.05 +/- 1.65 0.000% * 0.9781% (0.69 10.00 0.02 0.02) = 0.000% T HG3 ARG+ 54 - HG LEU 123 21.79 +/- 1.07 0.000% * 0.1936% (0.14 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG LEU 123 18.84 +/- 0.86 0.001% * 0.0554% (0.39 1.00 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.01 A, kept. Peak 1597 (1.85, 1.85, 26.16 ppm): 1 diagonal assignment: * HG LEU 123 - HG LEU 123 (0.47) kept Peak 1598 (0.86, 1.85, 26.16 ppm): 6 chemical-shift based assignments, quality = 0.687, support = 5.62, residual support = 199.7: * O T QD1 LEU 123 - HG LEU 123 2.12 +/- 0.02 99.961% * 99.6081% (0.69 10.00 5.62 199.69) = 100.000% kept QG1 VAL 70 - HG LEU 123 9.47 +/- 1.02 0.016% * 0.0919% (0.63 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HG LEU 123 9.55 +/- 1.17 0.019% * 0.0340% (0.23 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HG LEU 123 13.08 +/- 0.54 0.002% * 0.0832% (0.57 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HG LEU 123 13.85 +/- 0.78 0.001% * 0.0832% (0.57 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HG LEU 123 16.23 +/- 1.09 0.001% * 0.0996% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1599 (0.82, 1.85, 26.16 ppm): 3 chemical-shift based assignments, quality = 0.687, support = 4.44, residual support = 199.7: * O T QD2 LEU 123 - HG LEU 123 2.13 +/- 0.01 99.982% * 99.9316% (0.69 10.00 4.44 199.69) = 100.000% kept HG3 LYS+ 121 - HG LEU 123 9.21 +/- 0.44 0.016% * 0.0486% (0.33 1.00 0.02 2.40) = 0.000% HB3 LEU 104 - HG LEU 123 13.08 +/- 0.54 0.002% * 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 = 6.05, residual support = 199.7: * T HA LEU 123 - QD1 LEU 123 2.20 +/- 0.61 99.860% * 99.5102% (1.00 10.00 6.05 199.69) = 100.000% kept HA ILE 56 - QD1 LEU 123 11.26 +/- 0.67 0.029% * 0.0975% (0.98 1.00 0.02 0.02) = 0.000% HA ASP- 113 - QD1 LEU 123 10.99 +/- 0.66 0.045% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HA PRO 58 - QD1 LEU 123 10.19 +/- 0.38 0.044% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - QD1 LEU 123 11.98 +/- 0.98 0.009% * 0.0863% (0.87 1.00 0.02 0.02) = 0.000% HA LEU 40 - QD1 LEU 123 11.49 +/- 1.23 0.010% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HA ASN 35 - QD1 LEU 123 17.57 +/- 1.24 0.001% * 0.0960% (0.97 1.00 0.02 0.02) = 0.000% HA GLU- 15 - QD1 LEU 123 14.62 +/- 1.08 0.003% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HA SER 13 - QD1 LEU 123 19.28 +/- 1.60 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 4.33 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 = 199.7: * O T HB2 LEU 123 - QD1 LEU 123 2.81 +/- 0.10 98.318% * 99.3293% (1.00 10.00 5.95 199.69) = 99.999% kept HB2 LYS+ 121 - QD1 LEU 123 5.68 +/- 0.12 1.466% * 0.0307% (0.31 1.00 0.02 2.40) = 0.000% QD LYS+ 99 - QD1 LEU 123 9.20 +/- 0.94 0.098% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - QD1 LEU 123 9.23 +/- 0.63 0.085% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - QD1 LEU 123 12.92 +/- 0.59 0.011% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD1 LEU 123 14.85 +/- 0.85 0.005% * 0.0891% (0.90 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QD1 LEU 123 15.62 +/- 0.91 0.004% * 0.0917% (0.92 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QD1 LEU 123 15.79 +/- 0.63 0.003% * 0.0991% (1.00 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QD1 LEU 123 15.21 +/- 0.98 0.004% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - QD1 LEU 123 16.17 +/- 1.12 0.003% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QD1 LEU 123 17.93 +/- 0.67 0.002% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% HB VAL 83 - QD1 LEU 123 20.68 +/- 1.10 0.001% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.12 A, kept. Peak 1602 (1.63, 0.86, 26.01 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.83, residual support = 199.7: * O T HB3 LEU 123 - QD1 LEU 123 2.95 +/- 0.36 99.944% * 99.6484% (1.00 10.00 5.83 199.69) = 100.000% kept QB ALA 57 - QD1 LEU 123 11.43 +/- 0.30 0.035% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - QD1 LEU 123 15.41 +/- 0.50 0.006% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QD1 LEU 123 14.56 +/- 0.73 0.009% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - QD1 LEU 123 17.01 +/- 1.65 0.004% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - QD1 LEU 123 17.83 +/- 1.29 0.002% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.64 A violated in 0 structures by 0.40 A, kept. Peak 1603 (1.85, 0.86, 26.01 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 5.62, residual support = 199.7: * O T HG LEU 123 - QD1 LEU 123 2.12 +/- 0.02 86.628% * 98.8924% (0.69 10.00 5.62 199.69) = 99.996% kept QB LYS+ 66 - QD1 LEU 123 3.35 +/- 0.92 13.268% * 0.0222% (0.15 1.00 0.02 0.02) = 0.003% HG3 PRO 68 - QD1 LEU 123 8.12 +/- 1.76 0.081% * 0.1329% (0.92 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QD1 LEU 123 9.02 +/- 0.38 0.015% * 0.1203% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QD1 LEU 123 11.96 +/- 0.33 0.003% * 0.0757% (0.53 1.00 0.02 0.02) = 0.000% HB ILE 103 - QD1 LEU 123 15.38 +/- 0.61 0.001% * 0.1291% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 41 - QD1 LEU 123 13.40 +/- 1.19 0.002% * 0.0400% (0.28 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD1 LEU 123 14.57 +/- 0.87 0.001% * 0.0592% (0.41 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QD1 LEU 123 16.45 +/- 1.16 0.000% * 0.1045% (0.73 1.00 0.02 0.02) = 0.000% HB ILE 56 - QD1 LEU 123 13.01 +/- 0.62 0.002% * 0.0252% (0.18 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD1 LEU 123 17.50 +/- 1.02 0.000% * 0.1249% (0.87 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QD1 LEU 123 18.05 +/- 0.70 0.000% * 0.0989% (0.69 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD1 LEU 123 22.37 +/- 0.47 0.000% * 0.0931% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD1 LEU 123 22.59 +/- 0.62 0.000% * 0.0815% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1604 (0.86, 0.86, 26.01 ppm): 1 diagonal assignment: * QD1 LEU 123 - QD1 LEU 123 (1.00) kept Peak 1605 (0.82, 0.86, 26.01 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.92, residual support = 199.7: * O T QD2 LEU 123 - QD1 LEU 123 2.10 +/- 0.03 99.928% * 99.7540% (1.00 10.00 4.92 199.69) = 100.000% kept HG3 LYS+ 121 - QD1 LEU 123 7.34 +/- 0.47 0.063% * 0.0486% (0.49 1.00 0.02 2.40) = 0.000% T HB3 LEU 104 - QD1 LEU 123 10.16 +/- 0.60 0.009% * 0.1974% (0.20 10.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1606 (4.38, 0.82, 23.66 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.76, residual support = 199.7: * T HA LEU 123 - QD2 LEU 123 2.84 +/- 0.19 99.908% * 99.5102% (1.00 10.00 4.76 199.69) = 100.000% kept HA ILE 56 - QD2 LEU 123 12.60 +/- 0.45 0.014% * 0.0975% (0.98 1.00 0.02 0.02) = 0.000% HA PRO 58 - QD2 LEU 123 11.10 +/- 0.65 0.033% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HA ASP- 113 - QD2 LEU 123 11.76 +/- 0.43 0.022% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - QD2 LEU 123 14.14 +/- 0.79 0.008% * 0.0863% (0.87 1.00 0.02 0.02) = 0.000% HA LEU 40 - QD2 LEU 123 13.59 +/- 1.07 0.010% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HA GLU- 15 - QD2 LEU 123 15.73 +/- 1.14 0.004% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HA ASN 35 - QD2 LEU 123 19.60 +/- 1.08 0.001% * 0.0960% (0.97 1.00 0.02 0.02) = 0.000% HA SER 13 - QD2 LEU 123 19.99 +/- 1.72 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.06 A, kept. Peak 1607 (1.68, 0.82, 23.66 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 199.7: * O T HB2 LEU 123 - QD2 LEU 123 2.91 +/- 0.33 99.521% * 99.0560% (1.00 10.00 4.75 199.69) = 99.999% kept T HB2 LYS+ 121 - QD2 LEU 123 7.82 +/- 0.16 0.306% * 0.3057% (0.31 10.00 0.02 2.40) = 0.001% QD LYS+ 65 - QD2 LEU 123 9.62 +/- 0.96 0.107% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - QD2 LEU 123 10.96 +/- 0.66 0.044% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD2 LEU 123 16.14 +/- 0.79 0.004% * 0.0888% (0.90 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - QD2 LEU 123 15.04 +/- 0.60 0.006% * 0.0444% (0.45 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QD2 LEU 123 17.43 +/- 0.64 0.003% * 0.0988% (1.00 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QD2 LEU 123 17.57 +/- 0.82 0.002% * 0.0914% (0.92 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QD2 LEU 123 17.35 +/- 1.04 0.003% * 0.0641% (0.65 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - QD2 LEU 123 17.68 +/- 0.97 0.002% * 0.0561% (0.57 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QD2 LEU 123 19.82 +/- 0.64 0.001% * 0.0793% (0.80 1.00 0.02 0.02) = 0.000% HB VAL 83 - QD2 LEU 123 23.00 +/- 1.10 0.000% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 4.43 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 = 4.52, residual support = 199.7: * O T HB3 LEU 123 - QD2 LEU 123 2.26 +/- 0.31 99.992% * 99.6484% (1.00 10.00 4.52 199.69) = 100.000% kept QB ALA 57 - QD2 LEU 123 12.38 +/- 0.48 0.005% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - QD2 LEU 123 16.77 +/- 0.43 0.001% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QD2 LEU 123 16.46 +/- 0.85 0.001% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - QD2 LEU 123 18.56 +/- 1.65 0.000% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - QD2 LEU 123 18.87 +/- 1.01 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 = 199.7: * O T HG LEU 123 - QD2 LEU 123 2.13 +/- 0.01 94.194% * 98.6685% (0.69 10.00 4.44 199.69) = 99.999% kept QB LYS+ 66 - QD2 LEU 123 4.16 +/- 1.11 5.752% * 0.0222% (0.15 1.00 0.02 0.02) = 0.001% HG3 PRO 68 - QD2 LEU 123 8.62 +/- 1.68 0.046% * 0.1326% (0.92 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QD2 LEU 123 11.38 +/- 0.32 0.004% * 0.1200% (0.84 1.00 0.02 0.02) = 0.000% T HB ILE 56 - QD2 LEU 123 14.50 +/- 0.73 0.001% * 0.2516% (0.18 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - QD2 LEU 123 14.07 +/- 0.32 0.001% * 0.0756% (0.53 1.00 0.02 0.02) = 0.000% HB ILE 103 - QD2 LEU 123 17.78 +/- 0.44 0.000% * 0.1288% (0.90 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QD2 LEU 123 18.08 +/- 1.12 0.000% * 0.1043% (0.73 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD2 LEU 123 18.59 +/- 0.75 0.000% * 0.1246% (0.87 1.00 0.02 0.02) = 0.000% HB VAL 41 - QD2 LEU 123 15.62 +/- 1.11 0.001% * 0.0399% (0.28 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD2 LEU 123 17.01 +/- 0.76 0.000% * 0.0591% (0.41 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QD2 LEU 123 19.49 +/- 0.66 0.000% * 0.0987% (0.69 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD2 LEU 123 24.57 +/- 0.58 0.000% * 0.0929% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD2 LEU 123 24.60 +/- 0.69 0.000% * 0.0813% (0.57 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 = 199.7: * O T QD1 LEU 123 - QD2 LEU 123 2.10 +/- 0.03 99.920% * 99.6081% (1.00 10.00 4.92 199.69) = 100.000% kept QG1 VAL 70 - QD2 LEU 123 8.08 +/- 1.08 0.045% * 0.0919% (0.92 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - QD2 LEU 123 8.74 +/- 1.05 0.028% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - QD2 LEU 123 11.93 +/- 0.85 0.003% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - QD2 LEU 123 12.39 +/- 0.42 0.002% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD2 LEU 123 13.73 +/- 0.99 0.001% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1611 (0.82, 0.82, 23.66 ppm): 1 diagonal assignment: * QD2 LEU 123 - QD2 LEU 123 (1.00) kept Peak 1612 (4.11, 4.11, 54.16 ppm): 2 diagonal assignments: * HA ALA 124 - HA ALA 124 (1.00) kept HA ALA 34 - HA ALA 34 (0.04) kept Peak 1614 (1.35, 4.11, 54.16 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 1.0, residual support = 9.45: * O T QB ALA 124 - HA ALA 124 2.13 +/- 0.01 99.811% * 95.0497% (1.00 10.00 1.00 9.45) = 100.000% kept T HB2 LEU 31 - HA ALA 34 7.89 +/- 0.17 0.039% * 0.1424% (0.07 10.00 0.02 4.91) = 0.000% HG2 LYS+ 38 - HA ALA 34 6.77 +/- 0.31 0.103% * 0.0049% (0.03 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA ALA 34 9.93 +/- 0.87 0.012% * 0.0216% (0.11 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA ALA 124 14.44 +/- 0.79 0.001% * 0.1705% (0.90 1.00 0.02 0.02) = 0.000% T QB ALA 124 - HA ALA 34 16.57 +/- 1.24 0.001% * 0.2201% (0.12 10.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA ALA 34 9.25 +/- 0.55 0.016% * 0.0068% (0.04 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA ALA 124 13.55 +/- 1.15 0.002% * 0.0587% (0.31 1.00 0.02 0.02) = 0.000% T QB ALA 84 - HA ALA 34 17.65 +/- 0.31 0.000% * 0.2032% (0.11 10.00 0.02 0.02) = 0.000% T QB ALA 84 - HA ALA 124 25.59 +/- 0.59 0.000% * 1.7548% (0.92 10.00 0.02 0.02) = 0.000% HG LEU 98 - HA ALA 124 18.49 +/- 0.97 0.000% * 0.1863% (0.98 1.00 0.02 0.02) = 0.000% T HB2 LEU 31 - HA ALA 124 25.37 +/- 1.23 0.000% * 1.2298% (0.65 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA ALA 34 10.14 +/- 0.50 0.009% * 0.0039% (0.02 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA ALA 124 20.30 +/- 0.70 0.000% * 0.1835% (0.97 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA ALA 34 15.21 +/- 0.73 0.001% * 0.0197% (0.10 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ALA 124 18.63 +/- 0.71 0.000% * 0.0648% (0.34 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA ALA 34 16.29 +/- 0.33 0.001% * 0.0212% (0.11 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA ALA 124 23.09 +/- 0.66 0.000% * 0.1705% (0.90 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA ALA 34 13.06 +/- 1.18 0.002% * 0.0044% (0.02 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ALA 124 22.96 +/- 0.72 0.000% * 0.1076% (0.57 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA ALA 124 20.12 +/- 1.40 0.000% * 0.0376% (0.20 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA ALA 34 17.72 +/- 0.52 0.000% * 0.0176% (0.09 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA ALA 124 20.70 +/- 1.34 0.000% * 0.0423% (0.22 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ALA 124 20.93 +/- 0.59 0.000% * 0.0474% (0.25 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ALA 34 16.97 +/- 0.65 0.000% * 0.0075% (0.04 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA ALA 124 22.93 +/- 1.15 0.000% * 0.0333% (0.18 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA ALA 124 30.40 +/- 1.28 0.000% * 0.1522% (0.80 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA ALA 34 22.54 +/- 0.54 0.000% * 0.0197% (0.10 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ALA 34 27.16 +/- 0.46 0.000% * 0.0125% (0.07 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ALA 34 28.51 +/- 0.49 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, 20.20 ppm): 1 diagonal assignment: * QB ALA 124 - QB ALA 124 (1.00) kept Peak 1630 (4.11, 1.35, 20.20 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 1.0, residual support = 9.45: * O T HA ALA 124 - QB ALA 124 2.13 +/- 0.01 99.997% * 97.7043% (1.00 10.00 1.00 9.45) = 100.000% kept T HA ALA 34 - QB ALA 124 16.57 +/- 1.24 0.001% * 0.6666% (0.34 10.00 0.02 0.02) = 0.000% HA LEU 115 - QB ALA 124 13.70 +/- 0.52 0.001% * 0.0951% (0.49 1.00 0.02 0.02) = 0.000% T HA ASN 28 - QB ALA 124 23.26 +/- 1.01 0.000% * 1.0281% (0.53 10.00 0.02 0.02) = 0.000% HA GLU- 36 - QB ALA 124 20.28 +/- 1.33 0.000% * 0.1264% (0.65 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - QB ALA 124 21.95 +/- 0.70 0.000% * 0.1915% (0.98 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QB ALA 124 17.51 +/- 1.00 0.000% * 0.0387% (0.20 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QB ALA 124 27.89 +/- 0.64 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 = 5.68, residual support = 199.7: * O T HB3 LEU 123 - HB2 LEU 123 1.75 +/- 0.00 100.000% * 97.4949% (1.00 10.00 5.68 199.69) = 100.000% kept T HD3 LYS+ 111 - HB2 LEU 123 18.66 +/- 0.72 0.000% * 0.8744% (0.90 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HB2 LEU 123 22.21 +/- 1.86 0.000% * 0.9749% (1.00 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HB2 LEU 123 20.00 +/- 1.07 0.000% * 0.5520% (0.57 10.00 0.02 0.02) = 0.000% QB ALA 57 - HB2 LEU 123 15.71 +/- 0.63 0.000% * 0.0846% (0.87 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HB2 LEU 123 23.40 +/- 1.38 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 = 5.68, residual support = 199.7: O T HB2 LEU 123 - HB3 LEU 123 1.75 +/- 0.00 99.981% * 96.4170% (0.99 10.00 5.68 199.69) = 100.000% kept HB2 LYS+ 121 - HB3 LEU 123 7.79 +/- 0.67 0.017% * 0.0365% (0.38 1.00 0.02 2.40) = 0.000% T QD LYS+ 65 - HB3 LEU 123 13.41 +/- 1.09 0.001% * 0.3999% (0.41 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HB3 LEU 123 19.61 +/- 1.20 0.000% * 0.9388% (0.97 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HB3 LEU 123 19.14 +/- 1.05 0.000% * 0.8125% (0.84 10.00 0.02 0.02) = 0.000% QD LYS+ 99 - HB3 LEU 123 11.77 +/- 0.70 0.001% * 0.0332% (0.34 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HB3 LEU 123 20.15 +/- 0.99 0.000% * 0.6293% (0.65 10.00 0.02 0.02) = 0.000% QD LYS+ 106 - HB3 LEU 123 17.04 +/- 0.96 0.000% * 0.0365% (0.38 1.00 0.02 0.02) = 0.000% T HB VAL 83 - HB3 LEU 123 27.54 +/- 1.36 0.000% * 0.4735% (0.49 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HB3 LEU 123 21.48 +/- 1.15 0.000% * 0.0971% (1.00 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HB3 LEU 123 21.07 +/- 1.40 0.000% * 0.0551% (0.57 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HB3 LEU 123 23.92 +/- 1.17 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 = 5.83, residual support = 199.7: * O T QD1 LEU 123 - HB3 LEU 123 2.95 +/- 0.36 99.804% * 99.6081% (1.00 10.00 5.83 199.69) = 100.000% kept QG1 VAL 70 - HB3 LEU 123 9.57 +/- 1.08 0.122% * 0.0919% (0.92 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HB3 LEU 123 10.98 +/- 1.19 0.050% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HB3 LEU 123 13.12 +/- 0.69 0.014% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HB3 LEU 123 15.02 +/- 1.07 0.007% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HB3 LEU 123 16.57 +/- 1.10 0.004% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.16 A, kept. Peak 1637 (0.82, 1.63, 43.16 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.52, residual support = 199.7: * O T QD2 LEU 123 - HB3 LEU 123 2.26 +/- 0.31 99.948% * 99.9316% (1.00 10.00 4.52 199.69) = 100.000% kept HG3 LYS+ 121 - HB3 LEU 123 9.33 +/- 0.56 0.046% * 0.0486% (0.49 1.00 0.02 2.40) = 0.000% HB3 LEU 104 - HB3 LEU 123 13.12 +/- 0.69 0.005% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.01 A, kept. Peak 1638 (1.85, 1.63, 43.16 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 5.21, residual support = 199.7: * O T HG LEU 123 - HB3 LEU 123 2.74 +/- 0.07 98.977% * 95.7694% (0.69 10.00 5.21 199.69) = 99.999% kept T HG3 PRO 68 - HB3 LEU 123 11.09 +/- 2.48 0.077% * 1.2870% (0.92 10.00 0.02 0.02) = 0.001% QB LYS+ 66 - HB3 LEU 123 6.45 +/- 0.93 0.924% * 0.0215% (0.15 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB3 LEU 123 12.24 +/- 0.69 0.014% * 0.1165% (0.84 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HB3 LEU 123 21.67 +/- 1.23 0.000% * 1.0124% (0.73 10.00 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HB3 LEU 123 23.62 +/- 1.64 0.000% * 1.2094% (0.87 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - HB3 LEU 123 16.06 +/- 0.79 0.003% * 0.0734% (0.53 1.00 0.02 0.02) = 0.000% HB ILE 103 - HB3 LEU 123 19.94 +/- 0.76 0.001% * 0.1250% (0.90 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HB3 LEU 123 19.28 +/- 1.05 0.001% * 0.0573% (0.41 1.00 0.02 0.02) = 0.000% HB VAL 41 - HB3 LEU 123 18.30 +/- 1.34 0.001% * 0.0388% (0.28 1.00 0.02 0.02) = 0.000% HB ILE 56 - HB3 LEU 123 18.13 +/- 1.11 0.001% * 0.0244% (0.18 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HB3 LEU 123 24.02 +/- 1.14 0.000% * 0.0958% (0.69 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB3 LEU 123 29.45 +/- 0.92 0.000% * 0.0902% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB3 LEU 123 29.61 +/- 1.02 0.000% * 0.0789% (0.57 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 = 5.89, residual support = 199.7: * O T HA LEU 123 - HB3 LEU 123 2.63 +/- 0.12 99.982% * 99.5102% (1.00 10.00 5.89 199.69) = 100.000% kept HA ASP- 113 - HB3 LEU 123 14.00 +/- 0.55 0.005% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB3 LEU 123 16.06 +/- 1.07 0.003% * 0.0975% (0.98 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB3 LEU 123 15.84 +/- 1.00 0.002% * 0.0863% (0.87 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB3 LEU 123 15.44 +/- 1.17 0.003% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB3 LEU 123 15.06 +/- 1.01 0.004% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB3 LEU 123 22.70 +/- 1.19 0.000% * 0.0960% (0.97 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB3 LEU 123 19.94 +/- 1.22 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HA SER 13 - HB3 LEU 123 25.11 +/- 1.76 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 1657 (1.50, 1.41, 29.95 ppm): 10 chemical-shift based assignments, quality = 0.992, support = 5.63, residual support = 319.4: * O HD2 LYS+ 121 - HD3 LYS+ 121 1.75 +/- 0.00 97.214% * 71.2901% (1.00 5.61 319.44) = 98.912% kept O HB3 LYS+ 121 - HD3 LYS+ 121 3.71 +/- 0.52 2.762% * 27.5861% (0.31 7.04 319.44) = 1.088% kept HG LEU 104 - HD3 LYS+ 121 8.54 +/- 1.66 0.017% * 0.0784% (0.31 0.02 0.02) = 0.000% QD LYS+ 66 - HD3 LYS+ 121 11.73 +/- 1.34 0.001% * 0.2033% (0.80 0.02 0.02) = 0.000% HB3 LEU 40 - HD3 LYS+ 121 11.26 +/- 2.40 0.004% * 0.0445% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 111 - HD3 LYS+ 121 11.88 +/- 1.27 0.001% * 0.0565% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 65 - HD3 LYS+ 121 17.01 +/- 1.92 0.000% * 0.2517% (0.99 0.02 0.02) = 0.000% HB2 LYS+ 74 - HD3 LYS+ 121 19.26 +/- 1.81 0.000% * 0.1941% (0.76 0.02 0.02) = 0.000% QG2 THR 26 - HD3 LYS+ 121 20.73 +/- 1.78 0.000% * 0.2451% (0.97 0.02 0.02) = 0.000% HD3 LYS+ 74 - HD3 LYS+ 121 18.66 +/- 1.84 0.000% * 0.0503% (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 = 319.4: * O HG2 LYS+ 121 - HD3 LYS+ 121 2.71 +/- 0.33 99.547% * 99.1172% (1.00 6.28 319.44) = 99.999% kept QG2 VAL 107 - HD3 LYS+ 121 8.17 +/- 0.67 0.213% * 0.2913% (0.92 0.02 0.02) = 0.001% HG13 ILE 119 - HD3 LYS+ 121 8.48 +/- 1.08 0.207% * 0.0974% (0.31 0.02 0.93) = 0.000% HG13 ILE 103 - HD3 LYS+ 121 11.93 +/- 1.67 0.031% * 0.1536% (0.49 0.02 0.02) = 0.000% QB ALA 20 - HD3 LYS+ 121 19.23 +/- 1.52 0.001% * 0.2527% (0.80 0.02 0.02) = 0.000% HB3 LEU 31 - HD3 LYS+ 121 19.70 +/- 2.19 0.001% * 0.0877% (0.28 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.02 A, kept. Peak 1660 (0.80, 1.41, 29.95 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 319.4: * O T HG3 LYS+ 121 - HD3 LYS+ 121 2.58 +/- 0.29 99.892% * 98.9917% (1.00 10.00 5.98 319.44) = 100.000% kept T QD1 ILE 56 - HD3 LYS+ 121 10.79 +/- 0.55 0.022% * 0.6004% (0.61 10.00 0.02 0.02) = 0.000% QD2 LEU 123 - HD3 LYS+ 121 9.16 +/- 0.69 0.077% * 0.0482% (0.49 1.00 0.02 2.40) = 0.000% T QD2 LEU 73 - HD3 LYS+ 121 14.17 +/- 2.66 0.008% * 0.3377% (0.34 10.00 0.02 0.02) = 0.000% HG LEU 31 - HD3 LYS+ 121 20.22 +/- 2.15 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 = 7.06, residual support = 319.4: * O HB2 LYS+ 121 - HD3 LYS+ 121 3.04 +/- 0.34 99.544% * 97.8539% (1.00 1.00 7.06 319.44) = 99.999% kept HB2 LEU 123 - HD3 LYS+ 121 8.24 +/- 1.00 0.405% * 0.0855% (0.31 1.00 0.02 2.40) = 0.000% T HD3 LYS+ 111 - HD3 LYS+ 121 14.21 +/- 1.79 0.015% * 0.7703% (0.28 10.00 0.02 0.02) = 0.000% QD LYS+ 102 - HD3 LYS+ 121 13.77 +/- 1.57 0.016% * 0.1458% (0.53 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - HD3 LYS+ 121 16.58 +/- 1.50 0.005% * 0.2764% (1.00 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HD3 LYS+ 121 17.90 +/- 1.76 0.003% * 0.2485% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 57 - HD3 LYS+ 121 15.56 +/- 0.77 0.006% * 0.0855% (0.31 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HD3 LYS+ 121 17.95 +/- 1.75 0.003% * 0.1680% (0.61 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HD3 LYS+ 121 17.41 +/- 0.83 0.003% * 0.0945% (0.34 1.00 0.02 0.02) = 0.000% HB VAL 83 - HD3 LYS+ 121 21.99 +/- 1.85 0.001% * 0.2716% (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 = 0.995, support = 5.81, residual support = 311.6: * O QE LYS+ 121 - HD3 LYS+ 121 2.46 +/- 0.14 95.276% * 61.8986% (1.00 5.86 319.44) = 97.059% kept HB3 HIS 122 - HD3 LYS+ 121 6.29 +/- 2.09 4.724% * 37.8290% (0.84 4.29 52.95) = 2.941% kept HG2 GLN 30 - HD3 LYS+ 121 22.80 +/- 2.45 0.000% * 0.1451% (0.69 0.02 0.02) = 0.000% HB3 ASN 28 - HD3 LYS+ 121 24.74 +/- 1.94 0.000% * 0.0947% (0.45 0.02 0.02) = 0.000% HB3 ASP- 78 - HD3 LYS+ 121 27.30 +/- 1.66 0.000% * 0.0326% (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 = 0.999, support = 6.72, residual support = 319.3: * T HA LYS+ 121 - HD3 LYS+ 121 4.33 +/- 0.49 61.798% * 99.1042% (1.00 10.00 6.72 319.44) = 99.949% kept QB SER 117 - HD3 LYS+ 121 5.43 +/- 1.93 34.571% * 0.0828% (0.84 1.00 0.02 0.02) = 0.047% HA ALA 120 - HD3 LYS+ 121 7.36 +/- 0.45 3.170% * 0.0757% (0.76 1.00 0.02 1.53) = 0.004% T HA LYS+ 65 - HD3 LYS+ 121 16.49 +/- 1.97 0.049% * 0.3381% (0.34 10.00 0.02 0.02) = 0.000% HA PHE 60 - HD3 LYS+ 121 12.22 +/- 1.62 0.339% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HB THR 94 - HD3 LYS+ 121 15.79 +/- 1.15 0.049% * 0.0982% (0.99 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HD3 LYS+ 121 20.48 +/- 2.38 0.013% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HD3 LYS+ 121 24.24 +/- 0.81 0.003% * 0.0982% (0.99 1.00 0.02 0.02) = 0.000% QB SER 48 - HD3 LYS+ 121 24.50 +/- 1.22 0.003% * 0.0937% (0.95 1.00 0.02 0.02) = 0.000% QB SER 85 - HD3 LYS+ 121 22.14 +/- 1.14 0.006% * 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 = 7.7, residual support = 319.4: * O T HG2 LYS+ 121 - HB3 LYS+ 121 2.79 +/- 0.09 99.701% * 99.7211% (0.84 10.00 7.70 319.44) = 100.000% kept QG2 VAL 107 - HB3 LYS+ 121 8.80 +/- 0.33 0.107% * 0.0921% (0.77 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HB3 LYS+ 121 8.23 +/- 0.57 0.176% * 0.0308% (0.26 1.00 0.02 0.93) = 0.000% HG13 ILE 103 - HB3 LYS+ 121 12.39 +/- 0.88 0.015% * 0.0485% (0.41 1.00 0.02 0.02) = 0.000% QB ALA 20 - HB3 LYS+ 121 19.36 +/- 1.09 0.001% * 0.0799% (0.67 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HB3 LYS+ 121 19.73 +/- 1.17 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 = 7.03, residual support = 319.4: * O T HG3 LYS+ 121 - HB3 LYS+ 121 2.32 +/- 0.13 99.935% * 99.5295% (0.84 10.00 7.03 319.44) = 100.000% kept QD2 LEU 123 - HB3 LYS+ 121 8.29 +/- 0.17 0.054% * 0.0484% (0.41 1.00 0.02 2.40) = 0.000% T QD2 LEU 73 - HB3 LYS+ 121 14.15 +/- 1.16 0.002% * 0.3395% (0.28 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - HB3 LYS+ 121 11.25 +/- 0.40 0.009% * 0.0604% (0.51 1.00 0.02 0.02) = 0.000% HG LEU 31 - HB3 LYS+ 121 20.36 +/- 1.21 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 = 8.78, residual support = 319.4: * O T HB2 LYS+ 121 - HB3 LYS+ 121 1.75 +/- 0.00 99.971% * 97.1314% (0.84 10.00 8.78 319.44) = 100.000% kept HB2 LEU 123 - HB3 LYS+ 121 6.96 +/- 0.56 0.028% * 0.0300% (0.26 1.00 0.02 2.40) = 0.000% T QD LYS+ 102 - HB3 LYS+ 121 13.84 +/- 1.45 0.001% * 0.5110% (0.44 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HB3 LYS+ 121 16.25 +/- 0.81 0.000% * 0.9692% (0.83 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HB3 LYS+ 121 17.40 +/- 0.84 0.000% * 0.8711% (0.75 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HB3 LYS+ 121 15.23 +/- 0.76 0.000% * 0.2701% (0.23 10.00 0.02 0.02) = 0.000% QB ALA 57 - HB3 LYS+ 121 15.82 +/- 0.44 0.000% * 0.0300% (0.26 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HB3 LYS+ 121 18.25 +/- 0.90 0.000% * 0.0589% (0.51 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HB3 LYS+ 121 18.20 +/- 0.58 0.000% * 0.0331% (0.28 1.00 0.02 0.02) = 0.000% HB VAL 83 - HB3 LYS+ 121 22.56 +/- 1.27 0.000% * 0.0952% (0.82 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1670 (2.75, 1.52, 32.89 ppm): 5 chemical-shift based assignments, quality = 0.816, support = 6.74, residual support = 281.7: * QE LYS+ 121 - HB3 LYS+ 121 3.99 +/- 0.39 79.476% * 60.2266% (0.84 1.00 6.98 319.44) = 85.839% kept HB3 HIS 122 - HB3 LYS+ 121 5.37 +/- 0.91 20.520% * 38.4833% (0.70 1.00 5.34 52.95) = 14.161% kept T HG2 GLN 30 - HB3 LYS+ 121 22.81 +/- 1.02 0.002% * 1.1861% (0.57 10.00 0.02 0.02) = 0.000% HB3 ASN 28 - HB3 LYS+ 121 24.92 +/- 1.09 0.001% * 0.0774% (0.37 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HB3 LYS+ 121 27.91 +/- 0.93 0.001% * 0.0266% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 1671 (3.94, 1.52, 32.89 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 8.22, residual support = 319.4: * O T HA LYS+ 121 - HB3 LYS+ 121 2.56 +/- 0.28 98.615% * 99.1042% (0.84 10.00 8.22 319.44) = 99.999% kept QB SER 117 - HB3 LYS+ 121 5.94 +/- 0.68 0.792% * 0.0828% (0.70 1.00 0.02 0.02) = 0.001% HA ALA 120 - HB3 LYS+ 121 6.24 +/- 0.19 0.576% * 0.0757% (0.64 1.00 0.02 1.53) = 0.000% T HA LYS+ 65 - HB3 LYS+ 121 15.97 +/- 0.86 0.002% * 0.3381% (0.28 10.00 0.02 0.02) = 0.000% HA PHE 60 - HB3 LYS+ 121 12.34 +/- 0.75 0.012% * 0.0276% (0.23 1.00 0.02 0.02) = 0.000% HB THR 94 - HB3 LYS+ 121 16.57 +/- 0.57 0.002% * 0.0982% (0.83 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB3 LYS+ 121 19.90 +/- 1.01 0.001% * 0.0407% (0.34 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HB3 LYS+ 121 24.91 +/- 0.41 0.000% * 0.0982% (0.83 1.00 0.02 0.02) = 0.000% QB SER 48 - HB3 LYS+ 121 25.11 +/- 0.65 0.000% * 0.0937% (0.79 1.00 0.02 0.02) = 0.000% QB SER 85 - HB3 LYS+ 121 22.86 +/- 0.55 0.000% * 0.0407% (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 1672 (1.52, 1.66, 32.89 ppm): 9 chemical-shift based assignments, quality = 0.8, support = 8.67, residual support = 319.4: * O T HB3 LYS+ 121 - HB2 LYS+ 121 1.75 +/- 0.00 77.228% * 55.3563% (0.84 10.00 8.78 319.44) = 81.414% kept O T HD2 LYS+ 121 - HB2 LYS+ 121 2.28 +/- 0.50 22.764% * 42.8727% (0.65 10.00 8.23 319.44) = 18.586% kept T QD LYS+ 66 - HB2 LYS+ 121 10.40 +/- 0.99 0.002% * 0.6396% (0.97 10.00 0.02 0.02) = 0.000% HG LEU 104 - HB2 LYS+ 121 8.93 +/- 0.52 0.005% * 0.0554% (0.84 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HB2 LYS+ 121 15.83 +/- 0.66 0.000% * 0.3752% (0.57 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB2 LYS+ 121 11.82 +/- 0.46 0.001% * 0.0481% (0.73 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HB2 LYS+ 121 18.10 +/- 0.96 0.000% * 0.4552% (0.69 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - HB2 LYS+ 121 18.75 +/- 0.78 0.000% * 0.1653% (0.25 10.00 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LYS+ 121 20.58 +/- 0.42 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 = 0.799, support = 8.1, residual support = 314.6: * O T HB3 LYS+ 121 - HA LYS+ 121 2.56 +/- 0.28 54.160% * 52.0655% (0.84 10.00 8.22 319.44) = 90.546% kept T HD2 LYS+ 121 - HA LYS+ 121 3.92 +/- 0.38 5.029% * 40.3240% (0.65 10.00 7.74 319.44) = 6.511% kept O T HG2 LYS+ 65 - HA LYS+ 65 2.76 +/- 0.46 39.896% * 2.2150% (0.04 10.00 5.27 161.77) = 2.838% kept T QD LYS+ 66 - HA LYS+ 65 5.51 +/- 0.65 0.869% * 3.7757% (0.06 10.00 5.58 27.57) = 0.105% T QD LYS+ 66 - HA LYS+ 121 10.55 +/- 0.93 0.013% * 0.6016% (0.97 10.00 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 121 9.93 +/- 0.62 0.017% * 0.0521% (0.84 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HA LYS+ 121 16.99 +/- 0.46 0.001% * 0.3529% (0.57 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 65 12.72 +/- 0.98 0.004% * 0.0269% (0.04 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 121 20.49 +/- 0.97 0.000% * 0.4282% (0.69 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 121 14.22 +/- 0.39 0.002% * 0.0453% (0.73 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - HA LYS+ 65 15.97 +/- 0.86 0.001% * 0.0327% (0.05 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HA LYS+ 65 15.54 +/- 1.80 0.001% * 0.0253% (0.04 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 65 12.60 +/- 0.86 0.004% * 0.0010% (0.02 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 121 22.24 +/- 0.52 0.000% * 0.0303% (0.49 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 121 21.02 +/- 0.92 0.000% * 0.0155% (0.25 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 65 15.57 +/- 0.46 0.001% * 0.0019% (0.03 1.00 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 65 17.63 +/- 0.93 0.001% * 0.0033% (0.05 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 65 20.47 +/- 0.42 0.000% * 0.0028% (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 = 6.66, residual support = 312.9: * T HD3 LYS+ 121 - HA LYS+ 121 4.33 +/- 0.49 21.184% * 97.6597% (1.00 10.00 6.72 319.44) = 95.835% kept O T HG3 LYS+ 65 - HA LYS+ 65 3.25 +/- 0.60 74.109% * 1.2130% (0.01 10.00 5.27 161.77) = 4.164% kept QB ALA 61 - HA LYS+ 65 5.71 +/- 0.31 3.303% * 0.0019% (0.02 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 121 13.26 +/- 0.48 0.021% * 0.0847% (0.87 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HA LYS+ 65 7.03 +/- 0.72 1.031% * 0.0012% (0.01 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HA LYS+ 121 11.91 +/- 1.04 0.046% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA LYS+ 121 17.25 +/- 0.39 0.004% * 0.1933% (0.20 10.00 0.02 0.02) = 0.000% HB VAL 42 - HA LYS+ 121 12.52 +/- 0.87 0.031% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 121 - HA LYS+ 65 16.49 +/- 1.97 0.010% * 0.0613% (0.06 10.00 0.02 0.02) = 0.000% QB ALA 110 - HA LYS+ 121 15.58 +/- 0.30 0.008% * 0.0514% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 61 - HA LYS+ 121 14.72 +/- 0.28 0.011% * 0.0301% (0.31 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HA LYS+ 65 11.59 +/- 0.98 0.056% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HA LYS+ 121 23.08 +/- 1.42 0.001% * 0.2435% (0.25 10.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 65 12.76 +/- 0.56 0.027% * 0.0061% (0.06 1.00 0.02 0.02) = 0.000% HB VAL 42 - HA LYS+ 65 10.23 +/- 0.64 0.109% * 0.0012% (0.01 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 121 21.66 +/- 0.72 0.001% * 0.0974% (1.00 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HA LYS+ 65 17.56 +/- 1.10 0.004% * 0.0153% (0.02 10.00 0.02 0.02) = 0.000% HG12 ILE 19 - HA LYS+ 121 22.70 +/- 1.03 0.001% * 0.0592% (0.61 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 65 15.01 +/- 0.89 0.011% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 65 15.94 +/- 0.46 0.007% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA LYS+ 121 26.43 +/- 1.10 0.000% * 0.0942% (0.97 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 121 25.22 +/- 1.71 0.001% * 0.0592% (0.61 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 121 20.75 +/- 0.65 0.001% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 110 - HA LYS+ 65 16.38 +/- 0.41 0.006% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% HG LEU 80 - HA LYS+ 121 26.17 +/- 1.04 0.000% * 0.0475% (0.49 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 65 13.95 +/- 0.52 0.017% * 0.0009% (0.01 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA LYS+ 65 22.24 +/- 0.83 0.001% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% HG LEU 80 - HA LYS+ 65 21.72 +/- 0.96 0.001% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.16 A, kept. Peak 1676 (2.75, 2.75, 41.87 ppm): 1 diagonal assignment: * QE LYS+ 121 - QE LYS+ 121 (1.00) kept Peak 1684 (0.24, 0.24, 20.84 ppm): 1 diagonal assignment: * QG2 THR 118 - QG2 THR 118 (0.80) kept Peak 1685 (3.69, 3.69, 67.42 ppm): 1 diagonal assignment: * HA THR 118 - HA THR 118 (0.80) kept Peak 1686 (3.88, 3.88, 68.07 ppm): 1 diagonal assignment: * HB THR 118 - HB THR 118 (1.00) kept Peak 1694 (1.98, 1.46, 42.01 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 6.15, residual support = 232.5: * O T HB2 LEU 115 - HB3 LEU 115 1.75 +/- 0.00 99.812% * 98.6779% (1.00 10.00 6.15 232.47) = 100.000% kept T HB2 LEU 67 - HB3 LEU 40 7.28 +/- 1.63 0.051% * 0.0927% (0.09 10.00 0.02 0.02) = 0.000% QB GLU- 114 - HB3 LEU 115 5.51 +/- 0.37 0.113% * 0.0305% (0.31 1.00 0.02 16.18) = 0.000% HG3 PRO 58 - HB3 LEU 115 8.07 +/- 0.67 0.012% * 0.0985% (1.00 1.00 0.02 0.02) = 0.000% T HB2 LEU 67 - HB3 LEU 115 13.61 +/- 1.07 0.001% * 0.7902% (0.80 10.00 0.02 0.02) = 0.000% HG2 PRO 68 - HB3 LEU 40 10.17 +/- 2.27 0.008% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HB3 LEU 115 11.83 +/- 0.68 0.001% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HB VAL 18 - HB3 LEU 115 14.01 +/- 0.97 0.000% * 0.0519% (0.53 1.00 0.02 0.02) = 0.000% T HB2 LEU 115 - HB3 LEU 40 17.68 +/- 0.64 0.000% * 0.1158% (0.12 10.00 0.02 0.02) = 0.000% HB VAL 18 - HB3 LEU 40 12.61 +/- 1.83 0.001% * 0.0061% (0.06 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HB3 LEU 115 17.93 +/- 1.22 0.000% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HB ILE 19 - HB3 LEU 40 12.84 +/- 0.80 0.001% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% HB ILE 19 - HB3 LEU 115 18.75 +/- 0.77 0.000% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HB3 LEU 40 15.94 +/- 0.62 0.000% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HB3 LEU 40 20.68 +/- 0.90 0.000% * 0.0116% (0.12 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HB3 LEU 40 25.78 +/- 0.84 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 = 7.16, residual support = 237.9: * O T HB2 LYS+ 112 - HB3 LYS+ 112 1.75 +/- 0.00 99.997% * 98.3538% (1.00 10.00 7.16 237.91) = 100.000% kept HB3 PRO 93 - HB3 LYS+ 112 10.90 +/- 0.57 0.002% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% T HB VAL 42 - HB3 LYS+ 112 18.11 +/- 0.72 0.000% * 0.9304% (0.95 10.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HB3 LYS+ 112 16.90 +/- 0.36 0.000% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HB3 LYS+ 112 17.32 +/- 1.33 0.000% * 0.0930% (0.95 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HB3 LYS+ 112 14.98 +/- 0.98 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB3 LYS+ 112 17.09 +/- 0.80 0.000% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 84 - HB3 LYS+ 112 19.36 +/- 0.47 0.000% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HB3 LYS+ 112 23.68 +/- 0.93 0.000% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% QB LEU 98 - HB3 LYS+ 112 20.38 +/- 0.52 0.000% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB3 LYS+ 112 21.41 +/- 0.93 0.000% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HB3 LYS+ 112 27.19 +/- 1.02 0.000% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HB3 LYS+ 112 30.62 +/- 1.05 0.000% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 12 - HB3 LYS+ 112 29.90 +/- 1.32 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 = 0.918, support = 4.33, residual support = 237.9: * O HD2 LYS+ 112 - HD3 LYS+ 112 1.75 +/- 0.00 85.063% * 54.2975% (0.95 4.28 237.91) = 87.283% kept O HB3 LYS+ 112 - HD3 LYS+ 112 2.47 +/- 0.41 14.930% * 45.0747% (0.72 4.65 237.91) = 12.717% kept HG3 LYS+ 111 - HD3 LYS+ 112 8.94 +/- 0.93 0.007% * 0.0952% (0.36 0.02 26.66) = 0.000% QG2 THR 94 - HD3 LYS+ 112 13.81 +/- 0.51 0.000% * 0.2031% (0.76 0.02 0.02) = 0.000% HB3 LEU 71 - HD3 LYS+ 112 25.16 +/- 1.49 0.000% * 0.2513% (0.94 0.02 0.02) = 0.000% HG12 ILE 89 - HD3 LYS+ 112 20.69 +/- 0.84 0.000% * 0.0783% (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 = 0.99, support = 6.66, residual support = 312.0: * O HB2 LYS+ 111 - HB3 LYS+ 111 1.75 +/- 0.00 86.652% * 92.5404% (1.00 6.72 315.08) = 99.036% kept QB GLU- 114 - HB3 LYS+ 111 2.70 +/- 0.61 13.346% * 5.8472% (0.57 0.75 5.35) = 0.964% HB ILE 119 - HB3 LYS+ 111 10.55 +/- 0.45 0.002% * 0.0613% (0.22 0.02 0.02) = 0.000% HB2 GLN 17 - HB3 LYS+ 111 22.97 +/- 0.53 0.000% * 0.2730% (0.99 0.02 0.02) = 0.000% HB3 PRO 68 - HB3 LYS+ 111 23.94 +/- 0.77 0.000% * 0.2389% (0.87 0.02 0.02) = 0.000% QB GLU- 15 - HB3 LYS+ 111 24.67 +/- 0.71 0.000% * 0.2730% (0.99 0.02 0.02) = 0.000% HB ILE 19 - HB3 LYS+ 111 22.94 +/- 0.38 0.000% * 0.1341% (0.49 0.02 0.02) = 0.000% HG2 PRO 68 - HB3 LYS+ 111 23.35 +/- 1.23 0.000% * 0.1132% (0.41 0.02 0.02) = 0.000% HG3 GLN 30 - HB3 LYS+ 111 26.49 +/- 0.65 0.000% * 0.1341% (0.49 0.02 0.02) = 0.000% HB3 GLU- 100 - HB3 LYS+ 111 25.32 +/- 0.39 0.000% * 0.0766% (0.28 0.02 0.02) = 0.000% HB3 GLU- 25 - HB3 LYS+ 111 30.78 +/- 0.48 0.000% * 0.2470% (0.90 0.02 0.02) = 0.000% HB2 GLN 30 - HB3 LYS+ 111 24.44 +/- 0.55 0.000% * 0.0613% (0.22 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, 22.46 ppm): 2 diagonal assignments: * QG1 VAL 107 - QG1 VAL 107 (1.00) kept QG2 VAL 24 - QG2 VAL 24 (0.06) kept Peak 1745 (1.15, 1.15, 21.16 ppm): 1 diagonal assignment: * QG2 VAL 107 - QG2 VAL 107 (1.00) kept Peak 1747 (1.09, 4.48, 62.32 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.63, residual support = 55.1: * O T QG1 VAL 107 - HA VAL 107 2.13 +/- 0.06 99.974% * 99.5482% (1.00 10.00 3.63 55.05) = 100.000% kept HD3 LYS+ 112 - HA VAL 107 11.84 +/- 0.61 0.004% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HA VAL 107 9.82 +/- 0.83 0.012% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 63 - HA VAL 107 10.11 +/- 0.64 0.010% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% T QG2 VAL 24 - HA VAL 107 19.04 +/- 0.43 0.000% * 0.2482% (0.25 10.00 0.02 0.02) = 0.000% QG1 VAL 24 - HA VAL 107 19.67 +/- 1.16 0.000% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HA VAL 107 19.44 +/- 0.52 0.000% * 0.0174% (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 +/- 0.07 99.920% * 99.7501% (1.00 10.00 3.63 55.05) = 100.000% kept HG13 ILE 103 - HA VAL 107 10.40 +/- 0.63 0.025% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - HA VAL 107 11.08 +/- 0.34 0.016% * 0.0921% (0.92 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HA VAL 107 9.82 +/- 0.83 0.038% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 20 - HA VAL 107 16.89 +/- 0.65 0.001% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HA VAL 107 19.44 +/- 0.52 0.001% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.00 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 = 3.13, residual support = 41.0: * O T HB3 ASP- 105 - HA ASP- 105 3.00 +/- 0.02 90.757% * 83.7466% (1.00 10.00 3.11 41.40) = 98.376% kept QB LYS+ 106 - HA ASP- 105 4.53 +/- 0.23 8.028% * 15.6202% (0.87 1.00 4.30 19.29) = 1.623% kept HB ILE 103 - HA ASP- 105 6.71 +/- 0.24 0.747% * 0.0830% (0.99 1.00 0.02 3.75) = 0.001% HG12 ILE 103 - HA ASP- 105 7.34 +/- 0.38 0.444% * 0.0129% (0.15 1.00 0.02 3.75) = 0.000% HG LEU 123 - HA ASP- 105 14.40 +/- 0.59 0.008% * 0.0286% (0.34 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA ASP- 105 15.41 +/- 0.56 0.005% * 0.0375% (0.45 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA ASP- 105 19.29 +/- 2.29 0.002% * 0.0821% (0.98 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA ASP- 105 18.84 +/- 0.55 0.002% * 0.0792% (0.95 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA ASP- 105 19.04 +/- 0.30 0.001% * 0.0821% (0.98 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA ASP- 105 17.09 +/- 0.53 0.003% * 0.0258% (0.31 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA ASP- 105 20.59 +/- 0.52 0.001% * 0.0751% (0.90 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA ASP- 105 22.56 +/- 0.89 0.001% * 0.0836% (1.00 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HA ASP- 105 19.27 +/- 0.36 0.001% * 0.0286% (0.34 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA ASP- 105 19.15 +/- 0.44 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 = 3.12, residual support = 41.4: * O T HB2 ASP- 105 - HB3 ASP- 105 1.75 +/- 0.00 99.987% * 99.5527% (0.95 10.00 3.12 41.40) = 100.000% kept HB2 MET 96 - HB3 ASP- 105 9.12 +/- 0.25 0.005% * 0.0638% (0.61 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 ASP- 105 8.80 +/- 0.41 0.007% * 0.0184% (0.18 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HB3 ASP- 105 13.42 +/- 0.37 0.001% * 0.1032% (0.98 1.00 0.02 0.02) = 0.000% HB VAL 70 - HB3 ASP- 105 12.09 +/- 0.51 0.001% * 0.0234% (0.22 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB3 ASP- 105 18.54 +/- 0.74 0.000% * 0.0638% (0.61 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 ASP- 105 21.91 +/- 0.53 0.000% * 0.1050% (1.00 1.00 0.02 0.02) = 0.000% QG GLN 17 - HB3 ASP- 105 18.56 +/- 0.67 0.000% * 0.0184% (0.18 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB3 ASP- 105 23.56 +/- 0.44 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 = 0.818, support = 4.86, residual support = 143.8: * O HG2 LYS+ 106 - HG3 LYS+ 106 1.75 +/- 0.00 49.999% * 63.3492% (1.00 1.00 4.65 135.58) = 64.591% kept O HG2 LYS+ 33 - HG3 LYS+ 33 1.75 +/- 0.00 49.999% * 34.7289% (0.49 1.00 5.25 158.74) = 35.409% kept T HB3 LYS+ 111 - HG3 LYS+ 106 11.21 +/- 0.43 0.001% * 0.4202% (0.15 10.00 0.02 0.02) = 0.000% HG2 LYS+ 106 - HG3 LYS+ 102 12.42 +/- 1.27 0.001% * 0.0496% (0.18 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HG3 LYS+ 65 11.10 +/- 1.27 0.001% * 0.0200% (0.07 1.00 0.02 0.02) = 0.000% QG LYS+ 81 - HG3 LYS+ 106 18.21 +/- 0.61 0.000% * 0.2699% (0.99 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - HG3 LYS+ 106 19.97 +/- 1.49 0.000% * 0.2081% (0.76 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HG3 LYS+ 106 16.26 +/- 0.89 0.000% * 0.0477% (0.18 1.00 0.02 0.02) = 0.000% QG LYS+ 81 - HG3 LYS+ 33 20.16 +/- 1.11 0.000% * 0.1715% (0.63 1.00 0.02 0.02) = 0.000% HG2 LYS+ 106 - HG3 LYS+ 33 20.59 +/- 1.51 0.000% * 0.1730% (0.64 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - HG3 LYS+ 65 18.44 +/- 1.40 0.000% * 0.0873% (0.32 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - HG3 LYS+ 102 17.19 +/- 1.52 0.000% * 0.0379% (0.14 1.00 0.02 0.02) = 0.000% HG2 LYS+ 106 - HG3 LYS+ 65 20.51 +/- 1.40 0.000% * 0.1143% (0.42 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HG3 LYS+ 33 17.82 +/- 0.57 0.000% * 0.0303% (0.11 1.00 0.02 0.02) = 0.000% QG LYS+ 81 - HG3 LYS+ 65 22.35 +/- 0.63 0.000% * 0.1133% (0.42 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 111 - HG3 LYS+ 102 22.33 +/- 1.20 0.000% * 0.0766% (0.03 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HG3 LYS+ 65 19.36 +/- 0.82 0.000% * 0.0176% (0.06 1.00 0.02 0.02) = 0.000% QG LYS+ 81 - HG3 LYS+ 102 23.09 +/- 1.16 0.000% * 0.0492% (0.18 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HG3 LYS+ 102 23.24 +/- 1.02 0.000% * 0.0087% (0.03 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HG3 LYS+ 33 27.97 +/- 0.61 0.000% * 0.0267% (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 1762 (1.37, 1.37, 25.37 ppm): 4 diagonal assignments: * HG3 LYS+ 106 - HG3 LYS+ 106 (1.00) kept HG3 LYS+ 33 - HG3 LYS+ 33 (0.51) kept HG3 LYS+ 65 - HG3 LYS+ 65 (0.36) kept HG3 LYS+ 102 - HG3 LYS+ 102 (0.17) kept Peak 1770 (1.82, 1.82, 28.60 ppm): 1 diagonal assignment: * HG12 ILE 103 - HG12 ILE 103 (0.64) kept Peak 1771 (1.82, 1.16, 28.60 ppm): 9 chemical-shift based assignments, quality = 0.801, support = 4.31, residual support = 139.2: * O T HG12 ILE 103 - HG13 ILE 103 1.75 +/- 0.00 99.952% * 99.2815% (0.80 10.00 4.31 139.17) = 100.000% kept QB LYS+ 102 - HG13 ILE 103 6.64 +/- 0.42 0.037% * 0.0900% (0.73 1.00 0.02 22.61) = 0.000% HB VAL 41 - HG13 ILE 103 9.16 +/- 1.59 0.010% * 0.1145% (0.92 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG13 ILE 103 13.10 +/- 0.66 0.001% * 0.0702% (0.57 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG13 ILE 103 15.77 +/- 0.73 0.000% * 0.1237% (1.00 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG13 ILE 103 16.10 +/- 0.53 0.000% * 0.1145% (0.92 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HG13 ILE 103 18.28 +/- 0.64 0.000% * 0.0752% (0.61 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG13 ILE 103 18.55 +/- 0.80 0.000% * 0.0652% (0.53 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG13 ILE 103 20.57 +/- 0.62 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 = 173.6: * O HB2 LYS+ 74 - HB3 LYS+ 74 1.75 +/- 0.00 99.973% * 98.1291% (0.80 5.53 173.63) = 100.000% kept QG2 THR 26 - HB3 LYS+ 74 7.07 +/- 0.34 0.024% * 0.2332% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB3 LYS+ 74 11.35 +/- 0.95 0.002% * 0.1988% (0.45 0.02 0.02) = 0.000% HB3 LEU 40 - HB3 LYS+ 74 15.87 +/- 1.01 0.000% * 0.3976% (0.90 0.02 0.02) = 0.000% HG LEU 67 - HB3 LYS+ 74 14.41 +/- 1.64 0.000% * 0.1105% (0.25 0.02 0.02) = 0.000% HG LEU 115 - HB3 LYS+ 74 17.48 +/- 1.28 0.000% * 0.3045% (0.69 0.02 0.02) = 0.000% HG LEU 40 - HB3 LYS+ 74 14.88 +/- 1.35 0.000% * 0.0776% (0.18 0.02 0.02) = 0.000% QB ALA 120 - HB3 LYS+ 74 18.62 +/- 0.67 0.000% * 0.3045% (0.69 0.02 0.02) = 0.000% HB3 LEU 115 - HB3 LYS+ 74 15.86 +/- 1.02 0.000% * 0.0776% (0.18 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB3 LYS+ 74 19.43 +/- 1.78 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 = 5.15, residual support = 214.2: * O T HG12 ILE 89 - HG13 ILE 89 1.75 +/- 0.00 99.997% * 99.3078% (1.00 10.00 5.15 214.17) = 100.000% kept HG2 LYS+ 74 - HG13 ILE 89 10.77 +/- 0.91 0.002% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HG13 ILE 89 18.72 +/- 0.47 0.000% * 0.4083% (0.41 10.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG13 ILE 89 16.02 +/- 0.51 0.000% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HG LEU 71 - HG13 ILE 89 17.77 +/- 1.07 0.000% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HG13 ILE 89 17.19 +/- 1.05 0.000% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HG13 ILE 89 17.61 +/- 0.75 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HG13 ILE 89 21.11 +/- 1.17 0.000% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 1885 (-0.08, -0.08, 26.04 ppm): 1 diagonal assignment: * HG13 ILE 89 - HG13 ILE 89 (1.00) kept Peak 1887 (0.09, 0.09, 9.19 ppm): 1 diagonal assignment: * QD1 ILE 89 - QD1 ILE 89 (1.00) kept Peak 1902 (1.44, 1.44, 27.31 ppm): 5 diagonal assignments: * HG LEU 73 - HG LEU 73 (1.00) kept HG LEU 40 - HG LEU 40 (0.13) kept HG12 ILE 19 - HG12 ILE 19 (0.11) kept HG LEU 80 - HG LEU 80 (0.05) kept HG LEU 115 - HG LEU 115 (0.00) kept Peak 1909 (1.24, 1.24, 27.63 ppm): 2 diagonal assignments: * HG LEU 71 - HG LEU 71 (1.00) kept HG13 ILE 19 - HG13 ILE 19 (0.13) kept Peak 1923 (1.64, 1.64, 16.31 ppm): 1 diagonal assignment: * QB ALA 57 - QB ALA 57 (1.00) kept Peak 1924 (4.26, 1.64, 16.31 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 2.81, residual support = 23.2: * O T HA ALA 57 - QB ALA 57 2.14 +/- 0.01 99.944% * 99.6237% (1.00 10.00 2.81 23.18) = 100.000% kept HA1 GLY 51 - QB ALA 57 8.18 +/- 0.38 0.033% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% HA ASP- 44 - QB ALA 57 9.00 +/- 0.25 0.018% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HB THR 77 - QB ALA 57 12.43 +/- 0.41 0.003% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QB ALA 57 15.86 +/- 0.45 0.001% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HA SER 117 - QB ALA 57 14.44 +/- 0.37 0.001% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HA THR 39 - QB ALA 57 20.35 +/- 0.34 0.000% * 0.0761% (0.76 1.00 0.02 0.02) = 0.000% HA ILE 103 - QB ALA 57 17.90 +/- 0.35 0.000% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HA SER 85 - QB ALA 57 17.80 +/- 0.62 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HA MET 11 - QB ALA 57 25.75 +/- 1.01 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, 15.02 ppm): 1 diagonal assignment: * QD1 ILE 56 - QD1 ILE 56 (0.89) kept Peak 1940 (4.27, 4.27, 48.66 ppm): 1 diagonal assignment: * HA1 GLY 51 - HA1 GLY 51 (1.00) kept Peak 1941 (4.27, 3.94, 48.66 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 2.81, residual support = 9.62: * O T HA1 GLY 51 - HA2 GLY 51 1.75 +/- 0.00 99.996% * 97.5263% (1.00 10.00 2.81 9.62) = 100.000% kept HA ALA 57 - HA2 GLY 51 10.02 +/- 0.45 0.003% * 0.0846% (0.87 1.00 0.02 0.02) = 0.000% HB THR 77 - HA2 GLY 51 13.43 +/- 0.56 0.001% * 0.0475% (0.49 1.00 0.02 0.02) = 0.000% T HA SER 85 - HA2 GLY 51 20.73 +/- 0.70 0.000% * 0.4747% (0.49 10.00 0.02 0.02) = 0.000% HA ASP- 44 - HA2 GLY 51 15.59 +/- 0.33 0.000% * 0.0401% (0.41 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HA2 GLY 51 18.98 +/- 0.56 0.000% * 0.0923% (0.95 1.00 0.02 0.02) = 0.000% T HA ILE 103 - HA2 GLY 51 26.18 +/- 0.36 0.000% * 0.5915% (0.61 10.00 0.02 0.02) = 0.000% T HA SER 117 - HA2 GLY 51 22.50 +/- 0.40 0.000% * 0.1505% (0.15 10.00 0.02 0.02) = 0.000% T HA THR 39 - HA2 GLY 51 31.64 +/- 0.51 0.000% * 0.9560% (0.98 10.00 0.02 0.02) = 0.000% HA MET 11 - HA2 GLY 51 38.48 +/- 1.50 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 T QG2 VAL 24 - QG1 VAL 24 2.06 +/- 0.06 100.000% * 99.5951% (1.00 10.00 2.70 65.60) = 100.000% kept T QG1 VAL 107 - QG1 VAL 24 17.20 +/- 0.87 0.000% * 0.2483% (0.25 10.00 0.02 0.02) = 0.000% HG LEU 63 - QG1 VAL 24 19.67 +/- 0.81 0.000% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QG1 VAL 24 25.21 +/- 1.64 0.000% * 0.0604% (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, 72.92 ppm): 1 diagonal assignment: * HB THR 23 - HB THR 23 (1.00) kept Peak 2025 (0.69, 0.69, 16.64 ppm): 1 diagonal assignment: * QG2 ILE 19 - QG2 ILE 19 (1.00) kept Peak 2031 (3.96, 3.96, 45.84 ppm): 1 diagonal assignment: * HA2 GLY 16 - HA2 GLY 16 (1.00) kept Peak 2038 (1.46, 1.46, 26.98 ppm): 3 diagonal assignments: * HG LEU 40 - HG LEU 40 (1.00) kept HG LEU 115 - HG LEU 115 (0.35) kept HG LEU 73 - HG LEU 73 (0.13) kept Peak 2039 (0.98, 0.98, 24.07 ppm): 1 diagonal assignment: * QD2 LEU 40 - QD2 LEU 40 (1.00) kept Peak 2040 (0.98, 0.98, 27.63 ppm): 1 diagonal assignment: * QD1 LEU 67 - QD1 LEU 67 (1.00) kept Peak 2045 (1.35, 1.35, 27.95 ppm): 1 diagonal assignment: * HG LEU 98 - HG LEU 98 (1.00) kept Peak 2047 (4.99, 4.99, 52.22 ppm): 2 diagonal assignments: * HA LEU 67 - HA LEU 67 (1.00) kept HA ASP- 76 - HA ASP- 76 (0.04) kept Peak 2050 (0.91, 0.91, 26.66 ppm): 1 diagonal assignment: * QD1 LEU 40 - QD1 LEU 40 (1.00) kept Peak 2051 (1.98, 1.98, 42.52 ppm): 1 diagonal assignment: * HB2 LEU 67 - HB2 LEU 67 (0.53) kept Peak 2052 (1.43, 1.43, 42.52 ppm): 1 diagonal assignment: * HB3 LEU 67 - HB3 LEU 67 (0.89) kept Peak 2055 (1.46, 1.46, 26.01 ppm): 2 diagonal assignments: * HG LEU 67 - HG LEU 67 (1.00) kept QG LYS+ 66 - QG LYS+ 66 (0.03) kept Peak 2056 (0.92, 0.92, 24.07 ppm): 1 diagonal assignment: * QD2 LEU 67 - QD2 LEU 67 (1.00) kept Peak 2057 (3.84, 3.84, 51.93 ppm): 1 diagonal assignment: * HD3 PRO 52 - HD3 PRO 52 (1.00) kept Peak 2062 (3.33, 3.33, 50.60 ppm): 2 diagonal assignments: * HD3 PRO 68 - HD3 PRO 68 (1.00) kept HD3 PRO 93 - HD3 PRO 93 (0.18) kept Peak 2063 (3.75, 3.75, 50.60 ppm): 2 diagonal assignments: * HD2 PRO 68 - HD2 PRO 68 (1.00) kept HD3 PRO 58 - HD3 PRO 58 (0.02) kept Peak 2067 (3.72, 3.72, 50.93 ppm): 2 diagonal assignments: * HD3 PRO 58 - HD3 PRO 58 (0.89) kept HD2 PRO 68 - HD2 PRO 68 (0.01) kept Peak 2077 (1.98, 1.98, 28.60 ppm): 1 diagonal assignment: * HG3 PRO 58 - HG3 PRO 58 (1.00) kept Peak 2082 (1.36, 1.36, 34.10 ppm): 1 diagonal assignment: * HB3 PRO 93 - HB3 PRO 93 (1.00) kept Peak 2086 (1.68, 1.68, 24.81 ppm): 1 diagonal assignment: * HG3 PRO 93 - HG3 PRO 93 (1.00) kept Peak 2090 (1.98, 1.98, 27.31 ppm): 1 diagonal assignment: * HG2 PRO 68 - HG2 PRO 68 (0.47) kept Peak 2091 (1.86, 1.86, 27.31 ppm): 2 diagonal assignments: * HG3 PRO 68 - HG3 PRO 68 (1.00) kept HG2 ARG+ 54 - HG2 ARG+ 54 (0.26) kept Peak 2094 (2.02, 2.02, 31.99 ppm): 1 diagonal assignment: * HB3 PRO 68 - HB3 PRO 68 (1.00) kept Peak 2097 (2.12, 2.12, 38.95 ppm): 1 diagonal assignment: * HG3 GLU- 100 - HG3 GLU- 100 (1.00) kept Peak 2111 (1.95, 1.95, 30.44 ppm): 1 diagonal assignment: * HB3 ARG+ 54 - HB3 ARG+ 54 (1.00) kept Peak 2115 (3.25, 3.25, 43.59 ppm): 1 diagonal assignment: * HD3 ARG+ 54 - HD3 ARG+ 54 (1.00) kept Peak 2117 (1.86, 1.86, 27.63 ppm): 2 diagonal assignments: * HG2 ARG+ 54 - HG2 ARG+ 54 (1.00) kept HG3 PRO 68 - HG3 PRO 68 (0.26) kept Peak 2119 (1.60, 1.60, 27.63 ppm): 1 diagonal assignment: * HG3 ARG+ 54 - HG3 ARG+ 54 (1.00) kept Peak 2122 (2.15, 2.15, 30.04 ppm): 2 diagonal assignments: * QB GLU- 36 - QB GLU- 36 (1.00) kept HB3 GLU- 29 - HB3 GLU- 29 (0.27) kept Peak 2133 (2.73, 2.03, 33.78 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.3, residual support = 162.4: * O T HG2 GLN 30 - HG3 GLN 30 1.75 +/- 0.00 99.989% * 99.4743% (1.00 10.00 6.30 162.41) = 100.000% kept HB3 ASN 28 - HG3 GLN 30 8.44 +/- 0.44 0.008% * 0.0918% (0.92 1.00 0.02 7.60) = 0.000% QE LYS+ 121 - HB2 LYS+ 111 11.28 +/- 1.61 0.002% * 0.0137% (0.14 1.00 0.02 0.02) = 0.000% QE LYS+ 121 - HG3 GLN 30 20.72 +/- 2.99 0.000% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% T HG2 GLN 30 - HB2 PRO 93 19.85 +/- 0.64 0.000% * 0.0775% (0.08 10.00 0.02 0.02) = 0.000% HB3 HIS 122 - HG3 GLN 30 19.75 +/- 0.92 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 LYS+ 111 15.26 +/- 0.44 0.000% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% T HG2 GLN 30 - HB2 LYS+ 111 26.94 +/- 0.58 0.000% * 0.1999% (0.20 10.00 0.02 0.02) = 0.000% QE LYS+ 121 - HB2 PRO 93 15.35 +/- 0.92 0.000% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 PRO 93 16.74 +/- 0.63 0.000% * 0.0026% (0.03 1.00 0.02 0.02) = 0.000% HB3 ASN 28 - HB2 PRO 93 23.26 +/- 0.55 0.000% * 0.0072% (0.07 1.00 0.02 0.02) = 0.000% HB3 ASN 28 - HB2 LYS+ 111 29.14 +/- 0.73 0.000% * 0.0185% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 2.51 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 = 4.63, residual support = 158.7: * O QE LYS+ 33 - HG2 LYS+ 33 2.78 +/- 0.31 96.870% * 96.1488% (1.00 4.63 158.74) = 99.996% kept HB2 ASP- 78 - QG LYS+ 81 5.49 +/- 0.34 1.911% * 0.1286% (0.31 0.02 0.55) = 0.003% HB2 ASP- 76 - QG LYS+ 81 6.38 +/- 0.34 0.811% * 0.0442% (0.11 0.02 0.02) = 0.000% HB2 ASN 35 - HG2 LYS+ 33 8.14 +/- 0.60 0.208% * 0.1416% (0.34 0.02 0.65) = 0.000% HB2 ASN 28 - HG2 LYS+ 33 10.11 +/- 0.60 0.054% * 0.4069% (0.98 0.02 0.02) = 0.000% HB2 ASP- 86 - QG LYS+ 81 9.58 +/- 0.33 0.071% * 0.1365% (0.33 0.02 0.02) = 0.000% HB2 ASP- 86 - HG2 LYS+ 106 11.47 +/- 1.17 0.028% * 0.1729% (0.42 0.02 0.02) = 0.000% HB2 ASN 69 - HG2 LYS+ 33 12.23 +/- 1.75 0.024% * 0.0640% (0.15 0.02 0.02) = 0.000% HB2 ASN 28 - QG LYS+ 81 14.29 +/- 0.37 0.006% * 0.1948% (0.47 0.02 0.02) = 0.000% QE LYS+ 65 - HG2 LYS+ 33 16.61 +/- 1.71 0.003% * 0.3723% (0.90 0.02 0.02) = 0.000% HB2 ASP- 86 - HG2 LYS+ 33 17.71 +/- 0.74 0.002% * 0.2851% (0.69 0.02 0.02) = 0.000% QE LYS+ 33 - QG LYS+ 81 19.02 +/- 1.31 0.001% * 0.1987% (0.48 0.02 0.02) = 0.000% QE LYS+ 33 - HG2 LYS+ 106 19.95 +/- 1.64 0.001% * 0.2517% (0.61 0.02 0.02) = 0.000% QE LYS+ 65 - HG2 LYS+ 106 19.68 +/- 1.22 0.001% * 0.2258% (0.54 0.02 0.02) = 0.000% HB2 ASN 28 - HG2 LYS+ 106 20.20 +/- 1.55 0.001% * 0.2468% (0.59 0.02 0.02) = 0.000% HB2 ASN 35 - HG2 LYS+ 106 18.19 +/- 1.44 0.002% * 0.0859% (0.21 0.02 0.02) = 0.000% QE LYS+ 65 - QG LYS+ 81 20.50 +/- 1.18 0.001% * 0.1782% (0.43 0.02 0.02) = 0.000% HB2 ASP- 76 - HG2 LYS+ 33 18.56 +/- 0.77 0.001% * 0.0924% (0.22 0.02 0.02) = 0.000% HB2 ASP- 78 - HG2 LYS+ 33 22.37 +/- 0.54 0.000% * 0.2685% (0.65 0.02 0.02) = 0.000% HB2 ASP- 78 - HG2 LYS+ 106 21.25 +/- 1.17 0.001% * 0.1629% (0.39 0.02 0.02) = 0.000% HB2 ASP- 76 - HG2 LYS+ 106 19.04 +/- 1.18 0.001% * 0.0560% (0.14 0.02 0.02) = 0.000% HB2 ASN 35 - QG LYS+ 81 20.59 +/- 0.66 0.001% * 0.0678% (0.16 0.02 0.02) = 0.000% HB2 ASN 69 - HG2 LYS+ 106 21.18 +/- 1.09 0.001% * 0.0388% (0.09 0.02 0.02) = 0.000% HB2 ASN 69 - QG LYS+ 81 26.70 +/- 0.66 0.000% * 0.0307% (0.07 0.02 0.02) = 0.000% Distance limit 3.83 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 = 5.66, residual support = 158.7: * O T HG2 LYS+ 33 - QB LYS+ 33 2.23 +/- 0.02 99.997% * 98.2551% (1.00 10.00 5.66 158.74) = 100.000% kept T QG LYS+ 81 - QB LYS+ 33 17.86 +/- 0.64 0.000% * 0.8207% (0.84 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 106 - QB LYS+ 33 18.57 +/- 1.27 0.000% * 0.7509% (0.76 10.00 0.02 0.02) = 0.000% HG LEU 104 - QB LYS+ 33 14.53 +/- 0.49 0.001% * 0.0369% (0.38 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QB LYS+ 33 15.87 +/- 0.45 0.001% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QB LYS+ 33 19.83 +/- 1.14 0.000% * 0.0369% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QB LYS+ 33 25.13 +/- 0.30 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 = 208.3: * QE LYS+ 38 - HA LYS+ 38 4.62 +/- 0.16 65.579% * 98.0476% (1.00 1.00 4.58 208.43) = 99.960% kept QE LYS+ 99 - HA LYS+ 38 7.55 +/- 0.59 3.768% * 0.3839% (0.90 1.00 0.02 0.02) = 0.022% QE LYS+ 38 - HA GLU- 100 6.03 +/- 0.61 14.499% * 0.0259% (0.06 1.00 0.02 0.02) = 0.006% QE LYS+ 102 - HA LYS+ 38 9.97 +/- 1.28 0.885% * 0.3951% (0.92 1.00 0.02 0.02) = 0.005% QE LYS+ 99 - HA GLU- 100 6.35 +/- 0.32 10.574% * 0.0232% (0.05 1.00 0.02 40.41) = 0.004% QE LYS+ 102 - HA GLU- 100 7.96 +/- 1.19 4.294% * 0.0239% (0.06 1.00 0.02 0.02) = 0.002% T HB3 TRP 27 - HA LYS+ 38 16.72 +/- 0.35 0.030% * 0.9530% (0.22 10.00 0.02 0.02) = 0.000% HB2 PHE 97 - HA LYS+ 38 13.95 +/- 0.53 0.088% * 0.0847% (0.20 1.00 0.02 0.02) = 0.000% T HB3 TRP 27 - HA GLU- 100 16.59 +/- 0.54 0.032% * 0.0576% (0.01 10.00 0.02 0.02) = 0.000% HB2 PHE 97 - HA GLU- 100 11.78 +/- 0.42 0.251% * 0.0051% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.07 A, kept. Peak 2154 (3.02, 3.02, 42.83 ppm): 3 diagonal assignments: * QE LYS+ 38 - QE LYS+ 38 (1.00) kept QE LYS+ 99 - QE LYS+ 99 (0.24) kept QE LYS+ 102 - QE LYS+ 102 (0.21) kept Peak 2160 (1.33, 1.33, 26.01 ppm): 2 diagonal assignments: * HG2 LYS+ 99 - HG2 LYS+ 99 (1.00) kept HG2 LYS+ 38 - HG2 LYS+ 38 (0.27) kept Peak 2162 (1.70, 1.70, 30.22 ppm): 2 diagonal assignments: * QD LYS+ 99 - QD LYS+ 99 (1.00) kept QD LYS+ 106 - QD LYS+ 106 (0.80) kept Peak 2172 (1.38, 1.38, 25.13 ppm): 4 diagonal assignments: * HG3 LYS+ 65 - HG3 LYS+ 65 (1.00) kept HG3 LYS+ 33 - HG3 LYS+ 33 (0.86) kept HG3 LYS+ 102 - HG3 LYS+ 102 (0.80) kept HG3 LYS+ 106 - HG3 LYS+ 106 (0.36) kept Peak 2173 (2.93, 1.38, 25.13 ppm): 24 chemical-shift based assignments, quality = 0.884, support = 4.81, residual support = 160.2: O T QE LYS+ 33 - HG3 LYS+ 33 2.63 +/- 0.60 57.770% * 42.4513% (0.77 10.00 5.31 158.74) = 51.549% kept * O T QE LYS+ 65 - HG3 LYS+ 65 2.80 +/- 0.56 42.053% * 54.8141% (1.00 10.00 4.29 161.77) = 48.451% kept HB2 ASN 35 - HG3 LYS+ 33 7.25 +/- 0.53 0.125% * 0.0287% (0.52 1.00 0.02 0.65) = 0.000% HB2 ASN 28 - HG3 LYS+ 33 9.89 +/- 1.68 0.031% * 0.0457% (0.83 1.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 33 17.43 +/- 1.59 0.001% * 0.4733% (0.86 10.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 65 17.60 +/- 2.23 0.001% * 0.4916% (0.90 10.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 102 16.29 +/- 1.24 0.001% * 0.4001% (0.73 10.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 102 11.13 +/- 1.41 0.009% * 0.0271% (0.49 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 106 12.03 +/- 0.76 0.005% * 0.0212% (0.39 1.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 106 19.34 +/- 0.87 0.000% * 0.2301% (0.42 10.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 106 19.44 +/- 1.11 0.000% * 0.2063% (0.38 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 102 23.81 +/- 1.30 0.000% * 0.4461% (0.81 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 102 15.64 +/- 1.42 0.001% * 0.0412% (0.75 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 33 17.76 +/- 0.81 0.000% * 0.0437% (0.80 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 102 17.80 +/- 1.52 0.000% * 0.0430% (0.79 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 106 17.53 +/- 0.89 0.001% * 0.0140% (0.25 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 106 20.12 +/- 0.86 0.000% * 0.0222% (0.41 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 65 23.81 +/- 0.79 0.000% * 0.0506% (0.92 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 65 24.56 +/- 0.82 0.000% * 0.0529% (0.97 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 65 23.57 +/- 1.25 0.000% * 0.0332% (0.61 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 65 21.57 +/- 0.89 0.000% * 0.0206% (0.38 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 33 23.08 +/- 1.08 0.000% * 0.0178% (0.32 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 106 21.96 +/- 0.77 0.000% * 0.0086% (0.16 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 102 28.50 +/- 1.12 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 = 4.69, residual support = 92.4: * O T HB2 GLU- 29 - HG3 GLU- 29 2.56 +/- 0.34 99.986% * 99.1144% (1.00 10.00 4.69 92.39) = 100.000% kept T QG GLN 90 - HG3 GLU- 29 18.87 +/- 1.59 0.001% * 0.4444% (0.45 10.00 0.02 0.02) = 0.000% QG GLU- 14 - HG3 GLU- 29 14.61 +/- 1.56 0.004% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HG3 GLU- 29 16.55 +/- 0.60 0.002% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HG3 GLU- 29 16.84 +/- 0.80 0.001% * 0.0444% (0.45 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HG3 GLU- 29 15.64 +/- 1.58 0.003% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HG3 GLU- 29 17.96 +/- 0.55 0.001% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HG3 GLU- 29 19.78 +/- 0.79 0.001% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HG3 GLU- 29 25.55 +/- 0.30 0.000% * 0.0681% (0.69 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HG3 GLU- 29 28.31 +/- 0.86 0.000% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HG3 GLU- 29 27.30 +/- 1.14 0.000% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 5 structures by 0.22 A, kept. Peak 2179 (2.43, 2.16, 36.74 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.39, residual support = 92.4: * O T HG2 GLU- 29 - HG3 GLU- 29 1.75 +/- 0.00 100.000% * 99.6674% (1.00 10.00 4.39 92.39) = 100.000% kept HB3 ASP- 86 - HG3 GLU- 29 15.16 +/- 0.63 0.000% * 0.0962% (0.97 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HG3 GLU- 29 18.65 +/- 0.36 0.000% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HG3 MET 96 - HG3 GLU- 29 18.47 +/- 0.70 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HG3 GLU- 29 26.31 +/- 0.66 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HG3 GLU- 29 28.83 +/- 0.80 0.000% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HB VAL 107 - HG3 GLU- 29 24.91 +/- 0.27 0.000% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.54 A violated in 0 structures by 0.00 A, kept. Peak 2192 (2.21, 1.79, 31.50 ppm): 7 chemical-shift based assignments, quality = 0.764, support = 4.31, residual support = 83.4: * O T QG GLN 17 - HB3 GLN 17 2.46 +/- 0.07 99.984% * 98.5118% (0.76 10.00 4.31 83.38) = 100.000% kept T HB VAL 70 - HB3 GLN 17 11.03 +/- 0.69 0.013% * 1.0767% (0.84 10.00 0.02 0.02) = 0.000% HB2 MET 96 - HB3 GLN 17 17.37 +/- 0.41 0.001% * 0.1278% (0.99 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 GLN 17 16.99 +/- 1.28 0.001% * 0.0730% (0.57 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HB3 GLN 17 20.65 +/- 0.99 0.000% * 0.0834% (0.65 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HB3 GLN 17 20.70 +/- 0.94 0.000% * 0.0834% (0.65 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HB3 GLN 17 21.33 +/- 0.63 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 = 83.4: * O T HA GLN 17 - HB3 GLN 17 2.67 +/- 0.30 96.685% * 99.5390% (1.00 10.00 4.00 83.38) = 99.998% kept HA GLU- 15 - HB3 GLN 17 5.27 +/- 0.51 3.256% * 0.0564% (0.57 1.00 0.02 0.88) = 0.002% HA SER 13 - HB3 GLN 17 10.49 +/- 0.89 0.040% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB3 GLN 17 12.67 +/- 0.72 0.009% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB3 GLN 17 14.42 +/- 0.38 0.005% * 0.0604% (0.61 1.00 0.02 0.02) = 0.000% HA THR 46 - HB3 GLN 17 16.85 +/- 0.48 0.002% * 0.0987% (0.99 1.00 0.02 0.02) = 0.000% HA SER 37 - HB3 GLN 17 18.80 +/- 1.06 0.001% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB3 GLN 17 16.44 +/- 0.68 0.002% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.29 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 = 83.4: * O T HB2 GLN 17 - HB3 GLN 17 1.75 +/- 0.00 99.928% * 97.4347% (1.00 10.00 4.00 83.38) = 99.999% kept T QB GLU- 15 - HB3 GLN 17 6.38 +/- 0.27 0.045% * 0.9743% (1.00 10.00 0.02 0.88) = 0.000% T HB3 PRO 68 - HB3 GLN 17 9.74 +/- 2.86 0.011% * 0.7802% (0.80 10.00 0.02 0.02) = 0.000% HB ILE 19 - HB3 GLN 17 8.16 +/- 0.71 0.012% * 0.0552% (0.57 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HB3 GLN 17 13.35 +/- 1.24 0.001% * 0.4006% (0.41 10.00 0.02 0.02) = 0.000% HG2 PRO 68 - HB3 GLN 17 11.20 +/- 2.00 0.003% * 0.0474% (0.49 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HB3 GLN 17 12.95 +/- 0.85 0.001% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HB3 GLN 17 20.94 +/- 0.99 0.000% * 0.0922% (0.95 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HB3 GLN 17 21.27 +/- 0.78 0.000% * 0.0630% (0.65 1.00 0.02 0.02) = 0.000% HB ILE 119 - HB3 GLN 17 17.96 +/- 0.92 0.000% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB3 GLN 17 24.99 +/- 0.65 0.000% * 0.0966% (0.99 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HB3 GLN 17 22.09 +/- 0.82 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 = 0.908, support = 3.11, residual support = 47.9: * O T HB3 GLU- 14 - HA GLU- 14 2.86 +/- 0.22 68.338% * 72.0932% (1.00 10.00 2.96 48.49) = 85.394% kept O T HG3 MET 11 - HA MET 11 3.41 +/- 0.64 31.485% * 26.7625% (0.37 10.00 4.00 44.19) = 14.605% kept T HG3 MET 11 - HA GLU- 14 9.91 +/- 1.37 0.075% * 0.6820% (0.95 10.00 0.02 0.02) = 0.001% T HB3 GLU- 14 - HA MET 11 9.72 +/- 1.91 0.099% * 0.2829% (0.39 10.00 0.02 0.02) = 0.000% HB2 LEU 40 - HA GLU- 14 17.80 +/- 1.30 0.001% * 0.0351% (0.49 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HA GLU- 14 22.86 +/- 0.76 0.000% * 0.0625% (0.87 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HA MET 11 22.02 +/- 3.45 0.001% * 0.0138% (0.19 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA GLU- 14 21.63 +/- 0.59 0.000% * 0.0200% (0.28 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HA MET 11 29.52 +/- 2.50 0.000% * 0.0245% (0.34 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA GLU- 14 30.49 +/- 0.78 0.000% * 0.0111% (0.15 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA MET 11 30.31 +/- 1.13 0.000% * 0.0079% (0.11 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA MET 11 38.65 +/- 1.88 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 = 61.9: * O T HB2 MET 92 - HA MET 92 2.78 +/- 0.30 99.645% * 99.5277% (1.00 10.00 3.87 61.91) = 100.000% kept HB ILE 56 - HA MET 92 8.18 +/- 0.76 0.195% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA MET 92 8.92 +/- 0.59 0.120% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA MET 92 11.75 +/- 0.21 0.020% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA MET 92 12.79 +/- 0.86 0.016% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA MET 92 15.99 +/- 0.55 0.003% * 0.0941% (0.95 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA MET 92 21.85 +/- 0.71 0.001% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA MET 92 30.17 +/- 0.48 0.000% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA MET 92 24.38 +/- 0.55 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HA MET 92 29.20 +/- 1.18 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HA MET 92 37.87 +/- 1.96 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2220 (1.69, 4.91, 52.55 ppm): 10 chemical-shift based assignments, quality = 0.997, support = 4.18, residual support = 61.2: * O T HB3 MET 92 - HA MET 92 2.81 +/- 0.19 93.851% * 83.8289% (1.00 10.00 4.17 61.91) = 98.840% kept HG3 PRO 93 - HA MET 92 4.55 +/- 0.34 5.937% * 15.5531% (0.76 1.00 4.86 1.29) = 1.160% kept QG1 ILE 56 - HA MET 92 8.07 +/- 0.40 0.186% * 0.0166% (0.20 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HA MET 92 12.58 +/- 0.82 0.014% * 0.0822% (0.98 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HA MET 92 13.48 +/- 0.56 0.009% * 0.0700% (0.84 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HA MET 92 17.25 +/- 0.59 0.002% * 0.0809% (0.97 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HA MET 92 22.56 +/- 0.39 0.000% * 0.0671% (0.80 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HA MET 92 22.81 +/- 1.40 0.000% * 0.0475% (0.57 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HA MET 92 28.63 +/- 0.52 0.000% * 0.1866% (0.22 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA MET 92 24.31 +/- 0.68 0.000% * 0.0671% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.04 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 = 61.9: * O T HG2 MET 92 - HA MET 92 2.77 +/- 0.30 65.656% * 99.5593% (1.00 10.00 2.49 61.91) = 99.966% kept HG2 PRO 52 - HA MET 92 3.24 +/- 0.75 34.325% * 0.0644% (0.65 1.00 0.02 0.02) = 0.034% QG GLU- 114 - HA MET 92 11.26 +/- 0.64 0.016% * 0.0987% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HA MET 92 14.73 +/- 0.84 0.003% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HA MET 92 27.13 +/- 0.90 0.000% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA MET 92 32.33 +/- 0.58 0.000% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% QB MET 11 - HA MET 92 33.67 +/- 1.71 0.000% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.02 A, kept. Peak 2224 (2.24, 4.91, 52.55 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 61.9: * O T HG3 MET 92 - HA MET 92 2.95 +/- 0.61 99.502% * 99.3565% (1.00 10.00 3.97 61.91) = 100.000% kept QG GLN 90 - HA MET 92 8.01 +/- 0.68 0.411% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% T HB2 ASP- 44 - HA MET 92 12.72 +/- 0.42 0.028% * 0.1966% (0.20 10.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA MET 92 12.53 +/- 0.92 0.044% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA MET 92 16.29 +/- 0.65 0.006% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA MET 92 16.81 +/- 0.15 0.005% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA MET 92 18.87 +/- 0.84 0.003% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA MET 92 25.59 +/- 1.09 0.000% * 0.0974% (0.98 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA MET 92 28.18 +/- 0.59 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HA MET 92 25.47 +/- 1.12 0.000% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HA MET 92 24.69 +/- 1.09 0.001% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.87 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 = 0.0198, residual support = 0.558: HB VAL 108 - QB LYS+ 106 4.26 +/- 0.07 98.417% * 5.6720% (0.92 1.00 0.02 0.56) = 98.756% kept T HB2 GLN 30 - QB LYS+ 106 15.74 +/- 0.71 0.040% * 61.4442% (1.00 10.00 0.02 0.02) = 0.438% HB2 PRO 93 - QB LYS+ 106 10.40 +/- 0.33 0.473% * 3.4787% (0.57 1.00 0.02 0.02) = 0.291% HB ILE 119 - QB LYS+ 106 11.78 +/- 0.37 0.223% * 6.1444% (1.00 1.00 0.02 0.02) = 0.242% HB2 LYS+ 111 - QB LYS+ 106 9.74 +/- 0.45 0.722% * 1.3680% (0.22 1.00 0.02 0.02) = 0.175% HB3 GLU- 100 - QB LYS+ 106 15.31 +/- 0.36 0.046% * 6.0900% (0.99 1.00 0.02 0.02) = 0.050% HB2 ARG+ 54 - QB LYS+ 106 17.53 +/- 0.48 0.021% * 5.3298% (0.87 1.00 0.02 0.02) = 0.019% HG3 GLN 30 - QB LYS+ 106 17.77 +/- 0.62 0.019% * 5.3298% (0.87 1.00 0.02 0.02) = 0.018% HB3 PRO 68 - QB LYS+ 106 19.30 +/- 0.83 0.012% * 2.9908% (0.49 1.00 0.02 0.02) = 0.006% HB2 GLN 17 - QB LYS+ 106 18.70 +/- 0.64 0.014% * 1.0761% (0.18 1.00 0.02 0.02) = 0.003% QB GLU- 15 - QB LYS+ 106 18.91 +/- 0.84 0.013% * 1.0761% (0.18 1.00 0.02 0.02) = 0.003% Distance limit 3.29 A violated in 20 structures by 0.97 A, eliminated. Peak unassigned. Peak 2229 (9.12, 3.71, 61.73 ppm): 3 chemical-shift based assignments, quality = 0.764, support = 4.64, residual support = 26.7: O HN ASP- 76 - HA VAL 75 2.23 +/- 0.04 99.635% * 99.5163% (0.76 4.64 26.65) = 99.999% kept HN HIS 22 - HA VAL 75 5.81 +/- 0.47 0.364% * 0.2731% (0.49 0.02 0.02) = 0.001% HN VAL 108 - HA VAL 75 16.45 +/- 0.30 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 = 83.0: O HN VAL 75 - HA VAL 75 2.93 +/- 0.00 99.418% * 99.5915% (0.90 5.14 82.99) = 99.998% kept HN ASP- 78 - HA VAL 75 6.91 +/- 0.08 0.582% * 0.4085% (0.95 0.02 0.11) = 0.002% Distance limit 3.58 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 = 17.8: HA PHE 45 - HB VAL 75 3.46 +/- 0.29 99.929% * 89.9031% (0.45 0.75 17.80) = 99.996% kept HA VAL 41 - HB VAL 75 11.81 +/- 0.66 0.068% * 5.1606% (0.97 0.02 0.02) = 0.004% HA HIS 122 - HB VAL 75 19.39 +/- 0.73 0.004% * 4.9363% (0.92 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.06 A, kept. Peak 2232 (6.85, 1.00, 35.37 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 2.0, residual support = 17.8: QD PHE 45 - HB VAL 75 3.24 +/- 0.26 99.992% * 98.4856% (0.87 2.00 17.80) = 100.000% kept HD2 HIS 122 - HB VAL 75 16.34 +/- 0.57 0.007% * 0.7799% (0.69 0.02 0.02) = 0.000% HE22 GLN 116 - HB VAL 75 22.10 +/- 1.27 0.001% * 0.7345% (0.65 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.01 A, kept. Peak 2233 (6.72, 1.00, 35.37 ppm): 2 chemical-shift based assignments, quality = 0.443, support = 0.02, residual support = 0.822: HZ2 TRP 27 - HB VAL 75 7.05 +/- 0.46 98.330% * 2.4118% (0.20 1.00 0.02 1.37) = 59.269% kept T HZ PHE 72 - HB VAL 75 14.06 +/- 0.93 1.670% * 97.5882% (0.80 10.00 0.02 0.02) = 40.731% kept Distance limit 3.96 A violated in 20 structures by 3.08 A, eliminated. Peak unassigned. Peak 2234 (8.54, 1.00, 35.37 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 4.36, residual support = 83.0: O HN VAL 75 - HB VAL 75 2.68 +/- 0.42 99.488% * 99.7018% (0.99 4.36 82.99) = 99.998% kept HN ASP- 78 - HB VAL 75 7.72 +/- 0.46 0.512% * 0.2982% (0.65 0.02 0.11) = 0.002% Distance limit 3.14 A violated in 1 structures by 0.08 A, kept. Peak 2235 (6.71, 0.44, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 2.31, residual support = 17.8: T QE PHE 45 - QG1 VAL 75 2.16 +/- 0.29 99.960% * 99.5846% (0.34 10.00 2.31 17.80) = 100.000% kept QD PHE 72 - QG1 VAL 75 9.69 +/- 0.85 0.036% * 0.1536% (0.53 1.00 0.02 0.02) = 0.000% HZ PHE 72 - QG1 VAL 75 13.16 +/- 0.97 0.004% * 0.2618% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 2236 (6.86, 0.44, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 2.96, residual support = 17.8: QD PHE 45 - QG1 VAL 75 2.08 +/- 0.22 99.998% * 99.5615% (1.00 2.96 17.80) = 100.000% kept HD2 HIS 122 - QG1 VAL 75 14.89 +/- 1.16 0.002% * 0.2302% (0.34 0.02 0.02) = 0.000% HE22 GLN 116 - QG1 VAL 75 19.52 +/- 1.39 0.000% * 0.2083% (0.31 0.02 0.02) = 0.000% Distance limit 3.24 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 = 5.01, residual support = 79.2: HN VAL 75 - QG1 VAL 75 3.36 +/- 0.56 90.892% * 67.5124% (0.90 5.14 82.99) = 95.400% kept HN ASP- 78 - QG1 VAL 75 5.36 +/- 0.59 9.108% * 32.4876% (0.95 2.35 0.11) = 4.600% kept Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 2238 (9.12, 0.44, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.411, support = 4.97, residual support = 26.7: HN ASP- 76 - QG1 VAL 75 2.90 +/- 0.55 99.289% * 99.1034% (0.41 4.97 26.65) = 99.998% kept HN HIS 22 - QG1 VAL 75 6.99 +/- 0.54 0.655% * 0.1920% (0.20 0.02 0.02) = 0.001% HN VAL 108 - QG1 VAL 75 11.97 +/- 0.57 0.055% * 0.7046% (0.73 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 2 structures by 0.11 A, kept. Peak 2239 (3.09, 0.13, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.764, support = 0.75, residual support = 2.49: HB2 CYS 21 - QG2 VAL 75 3.12 +/- 0.34 99.638% * 98.7151% (0.76 0.75 2.49) = 99.998% kept QE LYS+ 81 - QG2 VAL 75 8.23 +/- 0.54 0.357% * 0.6032% (0.18 0.02 0.02) = 0.002% QE LYS+ 111 - QG2 VAL 75 16.75 +/- 0.35 0.005% * 0.6817% (0.20 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.01 A, kept. Peak 2240 (6.37, 0.13, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.665, support = 0.75, residual support = 12.6: HZ PHE 45 - QG2 VAL 75 3.58 +/- 0.25 56.088% * 63.0260% (0.76 0.75 17.80) = 68.526% kept HZ3 TRP 27 - QG2 VAL 75 3.75 +/- 0.30 43.912% * 36.9740% (0.45 0.75 1.37) = 31.474% kept Distance limit 3.24 A violated in 0 structures by 0.06 A, kept. Peak 2241 (6.69, 0.13, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 2.0, residual support = 17.8: QE PHE 45 - QG2 VAL 75 3.35 +/- 0.27 99.516% * 98.7242% (0.97 2.00 17.80) = 99.995% kept QD PHE 72 - QG2 VAL 75 8.46 +/- 0.34 0.431% * 1.0207% (1.00 0.02 0.02) = 0.004% HZ PHE 72 - QG2 VAL 75 11.95 +/- 0.48 0.053% * 0.2551% (0.25 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.01 A, kept. Peak 2242 (7.33, 0.13, 21.81 ppm): 7 chemical-shift based assignments, quality = 0.75, support = 0.61, residual support = 1.26: HE3 TRP 27 - QG2 VAL 75 3.53 +/- 0.14 71.060% * 66.4083% (0.80 0.59 1.37) = 91.728% kept HD2 HIS 22 - QG2 VAL 75 4.97 +/- 1.03 17.050% * 23.0862% (0.20 0.84 0.02) = 7.651% kept HN THR 23 - QG2 VAL 75 4.86 +/- 0.36 11.362% * 2.6905% (0.97 0.02 0.02) = 0.594% QE PHE 95 - QG2 VAL 75 8.37 +/- 0.59 0.463% * 2.7327% (0.98 0.02 0.02) = 0.025% HN LEU 67 - QG2 VAL 75 14.22 +/- 0.36 0.017% * 1.8035% (0.65 0.02 0.02) = 0.001% HD1 TRP 49 - QG2 VAL 75 12.80 +/- 1.08 0.036% * 0.8605% (0.31 0.02 0.02) = 0.001% QD PHE 55 - QG2 VAL 75 15.34 +/- 0.55 0.011% * 2.4183% (0.87 0.02 0.02) = 0.001% Distance limit 3.43 A violated in 0 structures by 0.06 A, kept. Peak 2243 (8.53, 0.13, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 4.92, residual support = 83.0: HN VAL 75 - QG2 VAL 75 3.30 +/- 0.14 99.098% * 99.5728% (0.90 4.92 82.99) = 99.996% kept HN ASP- 78 - QG2 VAL 75 7.29 +/- 0.17 0.902% * 0.4272% (0.95 0.02 0.11) = 0.004% 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 6.66 +/- 0.35 98.208% * 48.3894% (0.61 0.02 0.02) = 98.091% kept HN VAL 108 - QG2 VAL 75 13.02 +/- 0.34 1.792% * 51.6106% (0.65 0.02 0.02) = 1.909% kept Distance limit 3.85 A violated in 20 structures by 2.79 A, eliminated. Peak unassigned. Peak 2245 (9.13, 2.24, 42.19 ppm): 2 chemical-shift based assignments, quality = 0.152, support = 3.72, residual support = 36.0: O HN ASP- 76 - HB3 ASP- 76 3.14 +/- 0.27 99.997% * 97.1202% (0.15 3.72 36.03) = 100.000% kept HN VAL 108 - HB3 ASP- 76 18.28 +/- 0.50 0.003% * 2.8798% (0.84 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.07 A, kept. Peak 2246 (9.12, 2.90, 42.19 ppm): 9 chemical-shift based assignments, quality = 0.411, support = 3.7, residual support = 36.0: O HN ASP- 76 - HB2 ASP- 76 2.41 +/- 0.29 99.768% * 98.1897% (0.41 3.70 36.03) = 99.999% kept HN HIS 22 - HB2 ASP- 76 6.85 +/- 0.87 0.222% * 0.2558% (0.20 0.02 0.02) = 0.001% HN VAL 108 - HB2 ASP- 76 18.62 +/- 0.39 0.001% * 0.9385% (0.73 0.02 0.02) = 0.000% HN VAL 108 - QE LYS+ 66 16.30 +/- 1.17 0.002% * 0.1951% (0.15 0.02 0.02) = 0.000% HN HIS 22 - QE LYS+ 33 13.16 +/- 1.25 0.006% * 0.0381% (0.03 0.02 0.02) = 0.000% HN ASP- 76 - QE LYS+ 33 16.67 +/- 1.21 0.001% * 0.0793% (0.06 0.02 0.02) = 0.000% HN ASP- 76 - QE LYS+ 66 20.71 +/- 1.03 0.000% * 0.1105% (0.09 0.02 0.02) = 0.000% HN VAL 108 - QE LYS+ 33 23.47 +/- 1.19 0.000% * 0.1400% (0.11 0.02 0.02) = 0.000% HN HIS 22 - QE LYS+ 66 22.08 +/- 0.74 0.000% * 0.0532% (0.04 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 2247 (8.10, 3.58, 65.17 ppm): 4 chemical-shift based assignments, quality = 0.386, support = 0.02, residual support = 0.02: HN LEU 80 - HA THR 77 6.09 +/- 0.71 97.180% * 19.6829% (0.38 0.02 0.02) = 95.525% kept HN CYS 53 - HA THR 77 12.30 +/- 0.58 2.000% * 31.8091% (0.61 0.02 0.02) = 3.178% kept HN THR 26 - HA THR 77 14.00 +/- 0.39 0.725% * 33.9265% (0.65 0.02 0.02) = 1.229% kept HN ALA 34 - HA THR 77 19.85 +/- 0.34 0.095% * 14.5815% (0.28 0.02 0.02) = 0.069% Distance limit 3.48 A violated in 20 structures by 2.58 A, eliminated. Peak unassigned. Peak 2248 (8.54, 3.58, 65.17 ppm): 2 chemical-shift based assignments, quality = 0.647, support = 4.76, residual support = 29.2: O HN ASP- 78 - HA THR 77 3.48 +/- 0.02 98.821% * 99.3598% (0.65 4.76 29.18) = 99.992% kept HN VAL 75 - HA THR 77 7.30 +/- 0.19 1.179% * 0.6402% (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 = 4.01, residual support = 37.7: O HN THR 77 - HA THR 77 2.76 +/- 0.01 100.000% *100.0000% (0.53 4.01 37.66) = 100.000% kept Distance limit 3.40 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 = 8.48: T QD PHE 45 - QG2 THR 77 2.97 +/- 0.24 100.000% *100.0000% (0.80 10.00 2.25 8.48) = 100.000% kept Distance limit 3.09 A violated in 0 structures by 0.03 A, kept. Peak 2251 (8.47, 1.30, 23.34 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 3.6, residual support = 10.4: HN THR 46 - QG2 THR 77 3.21 +/- 0.22 92.712% * 98.1631% (0.87 3.60 10.42) = 99.965% kept HN MET 92 - QG2 THR 77 5.10 +/- 0.44 7.123% * 0.4322% (0.69 0.02 0.02) = 0.034% HN LYS+ 74 - QG2 THR 77 9.45 +/- 0.27 0.152% * 0.6167% (0.98 0.02 0.02) = 0.001% HN LYS+ 112 - QG2 THR 77 14.31 +/- 0.59 0.012% * 0.3310% (0.53 0.02 0.02) = 0.000% HN MET 11 - QG2 THR 77 28.77 +/- 1.37 0.000% * 0.4569% (0.73 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.04 A, kept. Peak 2252 (9.28, 1.30, 23.34 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 4.01, residual support = 37.7: HN THR 77 - QG2 THR 77 1.95 +/- 0.09 100.000% *100.0000% (0.87 4.01 37.66) = 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 = 8.3: HA ALA 20 - HB2 LYS+ 74 3.12 +/- 0.32 99.932% * 98.6222% (0.61 1.50 8.30) = 99.999% kept HA LEU 71 - HB2 LYS+ 74 11.03 +/- 0.78 0.068% * 1.3778% (0.64 0.02 0.02) = 0.001% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 2254 (4.64, 1.41, 36.69 ppm): 2 chemical-shift based assignments, quality = 0.764, support = 2.96, residual support = 8.3: HA ALA 20 - HB3 LYS+ 74 1.92 +/- 0.16 99.996% * 99.2963% (0.76 2.96 8.30) = 100.000% kept HA LEU 71 - HB3 LYS+ 74 10.64 +/- 0.42 0.004% * 0.7037% (0.80 0.02 0.02) = 0.000% Distance limit 3.55 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 = 6.07, residual support = 173.6: O HA LYS+ 74 - HB3 LYS+ 74 2.99 +/- 0.04 99.982% * 99.6600% (0.80 6.07 173.63) = 100.000% kept HA THR 94 - HB3 LYS+ 74 13.32 +/- 0.26 0.013% * 0.2487% (0.61 0.02 0.02) = 0.000% HA MET 92 - HB3 LYS+ 74 15.50 +/- 0.52 0.005% * 0.0913% (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 = 130.8: O T HA PRO 93 - HB2 PRO 93 2.30 +/- 0.00 100.000% * 99.9221% (0.49 10.00 5.98 130.80) = 100.000% kept T HA PRO 93 - HG3 GLN 30 20.08 +/- 0.69 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 = 0.55, support = 1.3, residual support = 0.925: HB3 MET 92 - HB3 PRO 93 5.31 +/- 0.31 5.587% * 75.0973% (0.41 1.00 1.82 1.29) = 71.076% kept QG1 ILE 56 - HB3 PRO 93 3.27 +/- 0.22 94.107% * 1.8031% (0.90 1.00 0.02 0.02) = 28.745% kept T HD2 LYS+ 111 - HB3 PRO 93 10.33 +/- 0.65 0.112% * 6.2056% (0.31 10.00 0.02 0.02) = 0.118% T HB2 LEU 73 - HB3 PRO 93 14.40 +/- 0.66 0.015% * 11.3829% (0.57 10.00 0.02 0.02) = 0.028% QD LYS+ 106 - HB3 PRO 93 11.13 +/- 0.55 0.066% * 1.5365% (0.76 1.00 0.02 0.02) = 0.017% HB ILE 89 - HB3 PRO 93 10.26 +/- 0.28 0.108% * 0.7546% (0.38 1.00 0.02 0.02) = 0.014% QD LYS+ 99 - HB3 PRO 93 18.39 +/- 0.42 0.003% * 1.6099% (0.80 1.00 0.02 0.02) = 0.001% HB3 LYS+ 99 - HB3 PRO 93 19.72 +/- 0.78 0.002% * 1.6099% (0.80 1.00 0.02 0.02) = 0.001% Distance limit 3.29 A violated in 0 structures by 0.06 A, kept. Peak 2258 (2.07, 1.36, 34.10 ppm): 10 chemical-shift based assignments, quality = 0.801, support = 5.96, residual support = 130.8: O HB2 PRO 93 - HB3 PRO 93 1.75 +/- 0.00 99.915% * 98.1659% (0.80 5.96 130.80) = 100.000% kept HG3 PRO 52 - HB3 PRO 93 6.67 +/- 0.61 0.045% * 0.2827% (0.69 0.02 1.30) = 0.000% HB VAL 108 - HB3 PRO 93 7.00 +/- 0.85 0.033% * 0.1692% (0.41 0.02 0.02) = 0.000% HG2 PRO 58 - HB3 PRO 93 9.54 +/- 0.48 0.004% * 0.2827% (0.69 0.02 0.02) = 0.000% HB2 ARG+ 54 - HB3 PRO 93 9.82 +/- 0.37 0.003% * 0.2003% (0.49 0.02 0.02) = 0.000% HB ILE 119 - HB3 PRO 93 12.57 +/- 0.53 0.001% * 0.0916% (0.22 0.02 0.02) = 0.000% HB2 GLN 30 - HB3 PRO 93 19.62 +/- 0.60 0.000% * 0.0916% (0.22 0.02 0.02) = 0.000% HB2 GLU- 14 - HB3 PRO 93 25.81 +/- 1.35 0.000% * 0.3145% (0.76 0.02 0.02) = 0.000% HB3 GLU- 100 - HB3 PRO 93 24.80 +/- 0.26 0.000% * 0.0721% (0.18 0.02 0.02) = 0.000% HG2 MET 11 - HB3 PRO 93 33.88 +/- 2.13 0.000% * 0.3295% (0.80 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 = 5.08, residual support = 130.8: O HA PRO 93 - HB3 PRO 93 2.73 +/- 0.00 100.000% *100.0000% (0.92 5.08 130.80) = 100.000% kept Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 2260 (6.87, 1.36, 34.10 ppm): 1 chemical-shift based assignment, quality = 0.764, support = 0.02, residual support = 0.02: QD PHE 45 - HB3 PRO 93 7.12 +/- 0.42 100.000% *100.0000% (0.76 0.02 0.02) = 100.000% kept Distance limit 3.94 A violated in 20 structures by 3.18 A, eliminated. Peak unassigned. Peak 2263 (0.74, 2.73, 33.78 ppm): 6 chemical-shift based assignments, quality = 0.918, support = 0.0199, residual support = 8.98: QD1 ILE 19 - HG2 GLN 30 4.83 +/- 0.66 87.997% * 19.6388% (0.95 0.02 9.81) = 91.506% kept QG1 VAL 43 - HG2 GLN 30 8.18 +/- 0.70 5.356% * 14.2607% (0.69 0.02 0.02) = 4.044% kept QG1 VAL 41 - HG2 GLN 30 8.45 +/- 0.65 4.722% * 10.1053% (0.49 0.02 0.02) = 2.526% kept QG2 VAL 18 - HG2 GLN 30 10.13 +/- 0.50 1.423% * 18.6188% (0.90 0.02 0.02) = 1.403% kept QG2 THR 46 - HG2 GLN 30 12.25 +/- 0.42 0.411% * 20.0355% (0.97 0.02 0.02) = 0.436% QD2 LEU 104 - HG2 GLN 30 15.95 +/- 0.77 0.092% * 17.3408% (0.84 0.02 0.02) = 0.084% Distance limit 3.67 A violated in 16 structures by 1.05 A, eliminated. Peak unassigned. Peak 2264 (1.52, 2.73, 33.78 ppm): 9 chemical-shift based assignments, quality = 0.607, support = 0.75, residual support = 5.8: T QG2 THR 26 - HG2 GLN 30 2.58 +/- 0.44 99.935% * 87.3618% (0.61 10.00 0.75 5.80) = 100.000% kept T HD3 LYS+ 74 - HG2 GLN 30 12.76 +/- 0.49 0.011% * 2.1746% (0.57 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HG2 GLN 30 9.91 +/- 0.46 0.048% * 0.1310% (0.34 1.00 0.02 0.02) = 0.000% T QD LYS+ 66 - HG2 GLN 30 19.33 +/- 0.90 0.001% * 3.8324% (1.00 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HG2 GLN 30 22.59 +/- 2.20 0.001% * 2.9354% (0.76 10.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - HG2 GLN 30 22.81 +/- 1.02 0.000% * 2.7891% (0.73 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG2 GLN 30 16.94 +/- 1.06 0.002% * 0.2638% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 104 - HG2 GLN 30 17.77 +/- 0.66 0.002% * 0.2789% (0.73 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HG2 GLN 30 25.47 +/- 0.57 0.000% * 0.2330% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.53 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 = 6.89, residual support = 237.9: O T HG2 LYS+ 112 - HB3 LYS+ 112 2.81 +/- 0.19 99.983% * 99.8036% (0.95 10.00 6.89 237.91) = 100.000% kept QG1 VAL 42 - HB3 LYS+ 112 13.39 +/- 0.57 0.009% * 0.1018% (0.97 1.00 0.02 0.02) = 0.000% QB ALA 47 - HB3 LYS+ 112 14.02 +/- 0.86 0.007% * 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 = 6.44, residual support = 237.9: O T HA LYS+ 112 - HB3 LYS+ 112 2.74 +/- 0.21 99.996% * 99.8561% (0.73 10.00 6.44 237.91) = 100.000% kept HB2 HIS 122 - HB3 LYS+ 112 16.76 +/- 0.48 0.002% * 0.0617% (0.45 1.00 0.02 0.02) = 0.000% HB THR 46 - HB3 LYS+ 112 16.66 +/- 0.93 0.002% * 0.0306% (0.22 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - HB3 LYS+ 112 27.78 +/- 1.10 0.000% * 0.0516% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.45 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 = 5.87, residual support = 237.9: O HN LYS+ 112 - HB3 LYS+ 112 3.23 +/- 0.28 99.989% * 99.1609% (0.97 5.87 237.91) = 100.000% kept HN THR 46 - HB3 LYS+ 112 18.14 +/- 0.83 0.004% * 0.1314% (0.38 0.02 0.02) = 0.000% HN MET 92 - HB3 LYS+ 112 16.70 +/- 0.81 0.006% * 0.0780% (0.22 0.02 0.02) = 0.000% HN LYS+ 74 - HB3 LYS+ 112 22.22 +/- 0.90 0.001% * 0.2804% (0.80 0.02 0.02) = 0.000% HN MET 11 - HB3 LYS+ 112 39.72 +/- 1.86 0.000% * 0.3494% (1.00 0.02 0.02) = 0.000% Distance limit 3.45 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 = 5.79, residual support = 237.9: O HN LYS+ 112 - HB2 LYS+ 112 2.30 +/- 0.53 99.917% * 98.7375% (0.84 5.79 237.91) = 100.000% kept HN LYS+ 74 - HB VAL 42 8.90 +/- 0.46 0.080% * 0.1062% (0.26 0.02 0.02) = 0.000% HN LYS+ 112 - HB VAL 42 17.68 +/- 0.32 0.001% * 0.2873% (0.70 0.02 0.02) = 0.000% HN ASP- 78 - HB VAL 42 17.84 +/- 0.35 0.001% * 0.1173% (0.29 0.02 0.02) = 0.000% HN MET 11 - HB VAL 42 24.73 +/- 2.43 0.000% * 0.2225% (0.55 0.02 0.02) = 0.000% HN LYS+ 74 - HB2 LYS+ 112 22.18 +/- 0.56 0.000% * 0.1259% (0.31 0.02 0.02) = 0.000% HN ASP- 78 - HB2 LYS+ 112 22.64 +/- 0.79 0.000% * 0.1392% (0.34 0.02 0.02) = 0.000% HN MET 11 - HB2 LYS+ 112 40.23 +/- 1.59 0.000% * 0.2640% (0.65 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.04 A, kept. Peak 2269 (5.28, 1.39, 32.90 ppm): 4 chemical-shift based assignments, quality = 0.85, support = 2.62, residual support = 5.74: HA PHE 72 - HB VAL 42 3.42 +/- 0.36 99.095% * 99.1726% (0.85 2.62 5.74) = 99.998% kept HA MET 96 - HB VAL 42 7.86 +/- 0.27 0.893% * 0.1719% (0.19 0.02 0.02) = 0.002% HA PHE 72 - HB2 LYS+ 112 20.89 +/- 0.50 0.002% * 0.5342% (0.60 0.02 0.02) = 0.000% HA MET 96 - HB2 LYS+ 112 16.50 +/- 0.28 0.009% * 0.1213% (0.14 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.06 A, kept. Peak 2270 (8.95, 1.39, 32.90 ppm): 8 chemical-shift based assignments, quality = 0.801, support = 5.36, residual support = 84.6: O HN VAL 42 - HB VAL 42 2.49 +/- 0.13 97.240% * 60.0389% (0.80 5.39 86.06) = 98.265% kept HN LEU 73 - HB VAL 42 4.65 +/- 0.41 2.625% * 39.2663% (0.80 3.53 2.18) = 1.735% kept HN ILE 19 - HB VAL 42 7.78 +/- 0.69 0.120% * 0.0671% (0.24 0.02 0.02) = 0.000% HN LYS+ 106 - HB VAL 42 11.28 +/- 0.39 0.012% * 0.1560% (0.56 0.02 0.02) = 0.000% HN LYS+ 106 - HB2 LYS+ 112 14.51 +/- 0.34 0.003% * 0.1101% (0.40 0.02 0.02) = 0.000% HN LEU 73 - HB2 LYS+ 112 20.66 +/- 0.50 0.000% * 0.1571% (0.57 0.02 0.02) = 0.000% HN VAL 42 - HB2 LYS+ 112 20.66 +/- 0.38 0.000% * 0.1571% (0.57 0.02 0.02) = 0.000% HN ILE 19 - HB2 LYS+ 112 22.80 +/- 0.44 0.000% * 0.0473% (0.17 0.02 0.02) = 0.000% Distance limit 3.27 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 = 0.364, support = 1.41, residual support = 2.47: QD PHE 55 - HB2 LYS+ 112 3.89 +/- 0.44 91.653% * 8.1739% (0.12 0.99 3.17) = 55.085% kept QD PHE 60 - HB VAL 42 6.41 +/- 0.61 6.946% * 87.8799% (0.66 1.94 1.63) = 44.880% kept HN LYS+ 66 - HB VAL 42 8.49 +/- 0.36 0.986% * 0.3297% (0.24 0.02 0.02) = 0.024% HE3 TRP 27 - HB VAL 42 10.41 +/- 0.58 0.302% * 0.2957% (0.22 0.02 0.02) = 0.007% QD PHE 60 - HB2 LYS+ 112 13.16 +/- 0.42 0.066% * 0.6396% (0.47 0.02 0.02) = 0.003% HN LYS+ 81 - HB VAL 42 19.22 +/- 0.48 0.007% * 1.1755% (0.86 0.02 0.02) = 0.001% QD PHE 55 - HB VAL 42 15.81 +/- 0.50 0.024% * 0.2347% (0.17 0.02 0.02) = 0.000% HN LYS+ 66 - HB2 LYS+ 112 17.10 +/- 0.59 0.014% * 0.2327% (0.17 0.02 0.02) = 0.000% HN LYS+ 81 - HB2 LYS+ 112 27.19 +/- 0.61 0.001% * 0.8296% (0.61 0.02 0.02) = 0.000% HE3 TRP 27 - HB2 LYS+ 112 25.28 +/- 0.46 0.001% * 0.2087% (0.15 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.14 A, kept. Peak 2272 (6.71, 1.39, 32.90 ppm): 6 chemical-shift based assignments, quality = 0.475, support = 0.876, residual support = 5.74: T QD PHE 72 - HB VAL 42 2.98 +/- 0.54 77.679% * 80.7032% (0.46 10.00 0.86 5.74) = 94.174% kept HZ PHE 72 - HB VAL 42 3.96 +/- 0.76 22.104% * 17.5432% (0.78 1.00 1.10 5.74) = 5.825% kept QE PHE 45 - HB VAL 42 8.35 +/- 0.28 0.207% * 0.1214% (0.30 1.00 0.02 0.02) = 0.000% T QD PHE 72 - HB2 LYS+ 112 16.89 +/- 0.36 0.003% * 1.3213% (0.32 10.00 0.02 0.02) = 0.000% HZ PHE 72 - HB2 LYS+ 112 17.93 +/- 0.91 0.002% * 0.2252% (0.55 1.00 0.02 0.02) = 0.000% QE PHE 45 - HB2 LYS+ 112 17.33 +/- 0.28 0.003% * 0.0857% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 2273 (8.88, 4.14, 45.70 ppm): 2 chemical-shift based assignments, quality = 0.135, support = 2.86, residual support = 15.4: O HN GLY 101 - HA1 GLY 101 2.46 +/- 0.17 99.958% * 95.0954% (0.14 2.86 15.44) = 99.998% kept HN LEU 40 - HA1 GLY 101 9.14 +/- 0.72 0.042% * 4.9046% (1.00 0.02 0.02) = 0.002% Distance limit 3.24 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 2.90 +/- 0.15 99.918% * 98.5294% (0.38 2.86 15.44) = 99.999% kept HN LEU 40 - HA2 GLY 101 9.61 +/- 0.49 0.082% * 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 = 1.7, residual support = 5.11: O HN SER 13 - HA ALA 12 2.53 +/- 0.20 99.999% * 99.8119% (0.84 1.70 5.11) = 100.000% kept HN VAL 18 - HA ALA 12 16.29 +/- 0.65 0.001% * 0.1881% (0.13 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 2276 (8.38, 4.31, 53.06 ppm): 4 chemical-shift based assignments, quality = 0.85, support = 2.45, residual support = 12.2: O HN ALA 12 - HA ALA 12 2.83 +/- 0.06 99.998% * 98.8836% (0.85 2.45 12.16) = 100.000% kept HN ASN 35 - HA ALA 12 19.50 +/- 2.96 0.002% * 0.4989% (0.53 0.02 0.02) = 0.000% HN PHE 97 - HA ALA 12 27.92 +/- 1.91 0.000% * 0.3087% (0.33 0.02 0.02) = 0.000% HN LEU 115 - HA ALA 12 33.62 +/- 1.30 0.000% * 0.3087% (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 = 2.31, residual support = 12.2: O HN ALA 12 - QB ALA 12 2.76 +/- 0.21 99.994% * 97.7091% (0.46 2.31 12.16) = 100.000% kept HN ASN 35 - QB ALA 12 15.68 +/- 2.64 0.005% * 1.6010% (0.87 0.02 0.02) = 0.000% HN LYS+ 99 - QB ALA 12 21.44 +/- 2.32 0.001% * 0.3861% (0.21 0.02 0.02) = 0.000% HE1 HIS 122 - QB ALA 12 20.64 +/- 1.96 0.001% * 0.3037% (0.17 0.02 0.02) = 0.000% Distance limit 3.33 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 = 3.43, residual support = 12.4: O HN ALA 12 - HA MET 11 2.55 +/- 0.11 99.817% * 97.5406% (0.65 3.43 12.44) = 100.000% kept HN ALA 12 - HA GLU- 14 7.72 +/- 0.81 0.181% * 0.2235% (0.25 0.02 0.02) = 0.000% HN ASN 35 - HA MET 11 19.57 +/- 3.74 0.001% * 0.1960% (0.22 0.02 0.02) = 0.000% HN ASN 35 - HA GLU- 14 17.43 +/- 1.19 0.001% * 0.0769% (0.09 0.02 0.02) = 0.000% HN PHE 97 - HA GLU- 14 23.15 +/- 0.65 0.000% * 0.2766% (0.31 0.02 0.02) = 0.000% HN PHE 97 - HA MET 11 29.31 +/- 2.78 0.000% * 0.7049% (0.80 0.02 0.02) = 0.000% HN LEU 115 - HA GLU- 14 28.00 +/- 0.69 0.000% * 0.2766% (0.31 0.02 0.02) = 0.000% HN LEU 115 - HA MET 11 35.75 +/- 1.93 0.000% * 0.7049% (0.80 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 2279 (8.38, 1.92, 30.22 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 3.56, residual support = 12.4: HN ALA 12 - HG3 MET 11 3.77 +/- 0.18 95.323% * 98.7209% (0.97 3.56 12.44) = 99.990% kept HN ALA 12 - HB3 GLU- 14 7.56 +/- 1.64 4.642% * 0.1971% (0.34 0.02 0.02) = 0.010% HN ASN 35 - HG3 MET 11 20.53 +/- 4.10 0.012% * 0.3256% (0.57 0.02 0.02) = 0.000% HN ASN 35 - HB3 GLU- 14 16.04 +/- 1.67 0.020% * 0.1156% (0.20 0.02 0.02) = 0.000% HN PHE 97 - HB3 GLU- 14 22.76 +/- 1.25 0.002% * 0.0840% (0.15 0.02 0.02) = 0.000% HN PHE 97 - HG3 MET 11 29.72 +/- 3.21 0.001% * 0.2365% (0.41 0.02 0.02) = 0.000% HN LEU 115 - HB3 GLU- 14 28.40 +/- 1.28 0.001% * 0.0840% (0.15 0.02 0.02) = 0.000% HN LEU 115 - HG3 MET 11 35.72 +/- 2.37 0.000% * 0.2365% (0.41 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 2280 (8.32, 4.41, 58.75 ppm): 18 chemical-shift based assignments, quality = 0.923, support = 2.1, residual support = 6.65: O HN GLU- 14 - HA SER 13 2.40 +/- 0.19 99.980% * 92.1704% (0.92 2.10 6.65) = 100.000% kept HN LYS+ 99 - HA SER 37 12.86 +/- 0.34 0.005% * 0.3684% (0.39 0.02 0.02) = 0.000% HN GLN 30 - HA SER 37 13.20 +/- 0.32 0.004% * 0.4063% (0.43 0.02 0.02) = 0.000% HN ASP- 86 - HA THR 46 14.21 +/- 0.34 0.003% * 0.4173% (0.44 0.02 0.02) = 0.000% HN GLU- 14 - HA SER 37 15.58 +/- 2.16 0.002% * 0.4684% (0.49 0.02 0.02) = 0.000% HN GLN 30 - HA SER 13 17.22 +/- 1.96 0.001% * 0.7603% (0.80 0.02 0.02) = 0.000% HE1 HIS 122 - HA THR 46 17.27 +/- 0.84 0.001% * 0.4601% (0.48 0.02 0.02) = 0.000% HE1 HIS 122 - HA SER 37 18.46 +/- 2.21 0.001% * 0.4063% (0.43 0.02 0.02) = 0.000% HN GLU- 29 - HA SER 37 14.98 +/- 0.28 0.002% * 0.1566% (0.16 0.02 0.02) = 0.000% HN GLN 30 - HA THR 46 18.49 +/- 0.29 0.001% * 0.4601% (0.48 0.02 0.02) = 0.000% HE1 HIS 122 - HA SER 13 21.84 +/- 2.03 0.000% * 0.7603% (0.80 0.02 0.02) = 0.000% HN GLU- 29 - HA SER 13 19.33 +/- 2.07 0.001% * 0.2931% (0.31 0.02 0.02) = 0.000% HN LYS+ 99 - HA THR 46 20.08 +/- 0.18 0.000% * 0.4173% (0.44 0.02 0.02) = 0.000% HN LYS+ 99 - HA SER 13 23.90 +/- 1.89 0.000% * 0.6895% (0.73 0.02 0.02) = 0.000% HN GLU- 29 - HA THR 46 19.74 +/- 0.36 0.000% * 0.1774% (0.19 0.02 0.02) = 0.000% HN GLU- 14 - HA THR 46 24.11 +/- 0.77 0.000% * 0.5305% (0.56 0.02 0.02) = 0.000% HN ASP- 86 - HA SER 37 24.32 +/- 0.46 0.000% * 0.3684% (0.39 0.02 0.02) = 0.000% HN ASP- 86 - HA SER 13 30.11 +/- 1.49 0.000% * 0.6895% (0.73 0.02 0.02) = 0.000% Distance limit 3.05 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 = 0.602, support = 0.02, residual support = 0.02: HN ILE 19 - HA SER 13 13.37 +/- 0.92 14.764% * 21.8157% (0.99 0.02 0.02) = 29.896% kept HN LEU 73 - HA THR 46 11.85 +/- 0.23 28.484% * 7.5418% (0.34 0.02 0.02) = 19.939% kept HN ILE 19 - HA THR 46 13.39 +/- 0.46 13.866% * 13.2032% (0.60 0.02 0.02) = 16.992% kept HN VAL 42 - HA SER 37 13.08 +/- 0.35 15.911% * 6.6588% (0.30 0.02 0.02) = 9.834% kept HN VAL 42 - HA THR 46 14.41 +/- 0.16 8.792% * 7.5418% (0.34 0.02 0.02) = 6.155% kept HN ILE 19 - HA SER 37 15.69 +/- 0.57 5.412% * 11.6574% (0.53 0.02 0.02) = 5.856% kept HN LEU 73 - HA SER 13 16.93 +/- 1.13 3.542% * 12.4613% (0.57 0.02 0.02) = 4.097% kept HN LEU 73 - HA SER 37 15.24 +/- 0.47 6.390% * 6.6588% (0.30 0.02 0.02) = 3.950% kept HN VAL 42 - HA SER 13 17.68 +/- 1.45 2.838% * 12.4613% (0.57 0.02 0.02) = 3.282% kept Distance limit 3.26 A violated in 20 structures by 6.33 A, eliminated. Peak unassigned. Peak 2282 (7.91, 3.88, 64.19 ppm): 8 chemical-shift based assignments, quality = 0.828, support = 3.42, residual support = 25.2: O HN SER 37 - HB3 SER 37 2.56 +/- 0.24 99.989% * 97.3426% (0.83 3.42 25.18) = 100.000% kept HN SER 37 - QB SER 13 15.56 +/- 3.26 0.006% * 0.4357% (0.63 0.02 0.02) = 0.000% HN CYS 21 - HB3 SER 37 16.08 +/- 0.66 0.002% * 0.2156% (0.31 0.02 0.02) = 0.000% HN CYS 21 - QB SER 13 16.09 +/- 1.34 0.002% * 0.1650% (0.24 0.02 0.02) = 0.000% HN ILE 119 - HB3 SER 37 21.70 +/- 0.44 0.000% * 0.4799% (0.70 0.02 0.02) = 0.000% HN ILE 89 - HB3 SER 37 23.50 +/- 0.65 0.000% * 0.5631% (0.82 0.02 0.02) = 0.000% HN ILE 119 - QB SER 13 24.05 +/- 1.38 0.000% * 0.3672% (0.53 0.02 0.02) = 0.000% HN ILE 89 - QB SER 13 27.62 +/- 1.63 0.000% * 0.4309% (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 = 0.68, support = 0.02, residual support = 0.02: HA PHE 59 - HB3 GLU- 14 21.50 +/- 1.13 49.568% * 22.8936% (0.69 0.02 0.02) = 60.731% kept HA TRP 87 - HB3 GLU- 14 27.46 +/- 1.20 11.543% * 33.2545% (1.00 0.02 0.02) = 20.543% kept HA LEU 104 - HB3 GLU- 14 26.20 +/- 1.37 15.348% * 12.5086% (0.38 0.02 0.02) = 10.274% kept HA PHE 59 - HG3 MET 11 28.91 +/- 1.78 8.673% * 8.1279% (0.24 0.02 0.02) = 3.773% kept HA TRP 87 - HG3 MET 11 34.98 +/- 3.18 2.985% * 11.8063% (0.35 0.02 0.02) = 1.886% kept HA LEU 104 - HG3 MET 11 31.77 +/- 3.83 5.743% * 4.4409% (0.13 0.02 0.02) = 1.365% kept HA ASP- 113 - HB3 GLU- 14 31.87 +/- 1.29 4.668% * 5.1424% (0.15 0.02 0.02) = 1.285% kept HA ASP- 113 - HG3 MET 11 38.78 +/- 2.31 1.473% * 1.8257% (0.05 0.02 0.02) = 0.144% Distance limit 3.46 A violated in 20 structures by 15.68 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 = 48.5: O HN GLU- 14 - HB3 GLU- 14 3.06 +/- 0.36 99.511% * 97.8826% (0.92 3.87 48.49) = 99.999% kept HN GLU- 14 - HG3 MET 11 8.62 +/- 1.20 0.464% * 0.1796% (0.33 0.02 0.02) = 0.001% HN GLN 30 - HB3 GLU- 14 14.11 +/- 1.32 0.018% * 0.1869% (0.34 0.02 0.02) = 0.000% HE1 HIS 122 - HB3 GLU- 14 20.30 +/- 1.93 0.002% * 0.5430% (0.99 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 GLU- 14 21.97 +/- 1.41 0.001% * 0.5479% (1.00 0.02 0.02) = 0.000% HN GLN 30 - HG3 MET 11 20.75 +/- 3.07 0.003% * 0.0663% (0.12 0.02 0.02) = 0.000% HN LYS+ 99 - HG3 MET 11 27.30 +/- 3.99 0.001% * 0.1945% (0.36 0.02 0.02) = 0.000% HE1 HIS 122 - HG3 MET 11 26.30 +/- 3.08 0.000% * 0.1928% (0.35 0.02 0.02) = 0.000% HN ASP- 86 - HB3 GLU- 14 26.71 +/- 1.13 0.000% * 0.1523% (0.28 0.02 0.02) = 0.000% HN ASP- 86 - HG3 MET 11 34.43 +/- 2.88 0.000% * 0.0541% (0.10 0.02 0.02) = 0.000% Distance limit 3.58 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 = 48.5: O HN GLU- 14 - HB2 GLU- 14 3.16 +/- 0.47 99.459% * 96.9397% (0.49 3.86 48.49) = 99.999% kept HN GLU- 14 - HG2 MET 11 8.60 +/- 1.09 0.522% * 0.1879% (0.18 0.02 0.02) = 0.001% HN ASN 35 - HB2 GLU- 14 16.53 +/- 1.38 0.008% * 0.4238% (0.41 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 GLU- 14 20.65 +/- 1.52 0.002% * 0.6669% (0.65 0.02 0.02) = 0.000% HN ASN 35 - HG2 MET 11 20.48 +/- 4.18 0.005% * 0.1587% (0.15 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 GLU- 14 22.45 +/- 1.18 0.001% * 0.7486% (0.73 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 ARG+ 54 20.26 +/- 2.10 0.002% * 0.0981% (0.10 0.02 0.02) = 0.000% HN LYS+ 99 - HG2 MET 11 27.07 +/- 4.11 0.001% * 0.2803% (0.27 0.02 0.02) = 0.000% HE1 HIS 122 - HG2 MET 11 25.94 +/- 3.17 0.001% * 0.2497% (0.24 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 ARG+ 54 27.18 +/- 0.43 0.000% * 0.1101% (0.11 0.02 0.02) = 0.000% HN GLU- 14 - HB2 ARG+ 54 29.19 +/- 0.70 0.000% * 0.0738% (0.07 0.02 0.02) = 0.000% HN ASN 35 - HB2 ARG+ 54 31.02 +/- 0.58 0.000% * 0.0623% (0.06 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 2289 (8.65, 4.41, 56.54 ppm): 9 chemical-shift based assignments, quality = 0.965, support = 2.63, residual support = 7.74: O HN GLY 16 - HA GLU- 15 2.72 +/- 0.09 99.986% * 97.0041% (0.97 2.63 7.74) = 100.000% kept HN GLY 16 - HA LEU 40 13.22 +/- 0.93 0.009% * 0.5956% (0.78 0.02 0.02) = 0.000% HN SER 117 - HA LEU 40 18.29 +/- 0.39 0.001% * 0.4942% (0.65 0.02 0.02) = 0.000% HN GLY 16 - HA ASN 35 16.45 +/- 0.86 0.002% * 0.1365% (0.18 0.02 0.02) = 0.000% HN SER 82 - HA LEU 40 21.94 +/- 0.64 0.000% * 0.4239% (0.56 0.02 0.02) = 0.000% HN SER 117 - HA GLU- 15 24.44 +/- 0.74 0.000% * 0.6111% (0.80 0.02 0.02) = 0.000% HN SER 82 - HA GLU- 15 24.28 +/- 0.73 0.000% * 0.5242% (0.69 0.02 0.02) = 0.000% HN SER 82 - HA ASN 35 20.89 +/- 0.57 0.000% * 0.0972% (0.13 0.02 0.02) = 0.000% HN SER 117 - HA ASN 35 25.18 +/- 0.52 0.000% * 0.1133% (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 = 5.71, residual support = 90.8: O HN ASN 28 - HA ASN 28 2.78 +/- 0.01 99.999% * 99.6254% (0.84 5.71 90.83) = 100.000% kept HN ASN 69 - HA ASN 28 19.35 +/- 0.55 0.001% * 0.3746% (0.90 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 2291 (1.36, 4.13, 56.27 ppm): 16 chemical-shift based assignments, quality = 0.375, support = 2.54, residual support = 17.9: T HB2 LEU 31 - HA ASN 28 2.50 +/- 0.30 99.769% * 93.5437% (0.38 10.00 2.54 17.93) = 99.999% kept T QB ALA 84 - HA ASN 28 11.88 +/- 0.22 0.010% * 2.4869% (1.00 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA ASN 28 8.54 +/- 0.44 0.069% * 0.0935% (0.38 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HA ASN 28 8.87 +/- 1.46 0.091% * 0.0621% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA ASN 28 10.96 +/- 0.95 0.020% * 0.2405% (0.97 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA ASN 28 10.21 +/- 0.35 0.027% * 0.1311% (0.53 1.00 0.02 1.07) = 0.000% T QB ALA 124 - HA ASN 28 23.26 +/- 1.01 0.000% * 2.2353% (0.90 10.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA ASN 28 15.87 +/- 0.51 0.002% * 0.1905% (0.76 1.00 0.02 0.02) = 0.000% HB VAL 42 - HA ASN 28 13.85 +/- 0.61 0.004% * 0.0769% (0.31 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA ASN 28 15.46 +/- 1.43 0.003% * 0.1025% (0.41 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ASN 28 17.23 +/- 0.82 0.001% * 0.1512% (0.61 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA ASN 28 18.53 +/- 0.94 0.001% * 0.1612% (0.65 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA ASN 28 21.10 +/- 0.48 0.000% * 0.2492% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA ASN 28 22.35 +/- 0.87 0.000% * 0.0769% (0.31 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ASN 28 26.77 +/- 0.60 0.000% * 0.0769% (0.31 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ASN 28 29.79 +/- 0.55 0.000% * 0.1213% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 2292 (0.79, 4.13, 56.27 ppm): 5 chemical-shift based assignments, quality = 0.606, support = 3.0, residual support = 17.9: HG LEU 31 - HA ASN 28 2.70 +/- 0.69 99.066% * 97.1720% (0.61 3.00 17.93) = 99.992% kept QD2 LEU 73 - HA ASN 28 7.54 +/- 0.45 0.932% * 0.8162% (0.76 0.02 0.02) = 0.008% QD1 ILE 56 - HA ASN 28 20.54 +/- 0.35 0.001% * 1.0308% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 121 - HA ASN 28 22.60 +/- 0.94 0.001% * 0.8162% (0.76 0.02 0.02) = 0.000% QD2 LEU 123 - HA ASN 28 22.91 +/- 1.13 0.001% * 0.1648% (0.15 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 1 structures by 0.08 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 2.81 +/- 0.21 99.999% * 98.8274% (0.97 2.60 5.20) = 100.000% kept HN SER 117 - HA2 GLY 16 22.53 +/- 0.80 0.000% * 0.6312% (0.80 0.02 0.02) = 0.000% HN SER 82 - HA2 GLY 16 27.18 +/- 0.64 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 = 3.5, residual support = 18.6: O HN GLN 17 - HA2 GLY 16 3.45 +/- 0.03 99.707% * 97.5973% (0.65 3.50 18.56) = 99.999% kept HD21 ASN 69 - HA2 GLY 16 9.73 +/- 1.07 0.251% * 0.3864% (0.45 0.02 0.02) = 0.001% HN ALA 61 - HA2 GLY 16 12.87 +/- 0.45 0.038% * 0.4195% (0.49 0.02 0.02) = 0.000% HE3 TRP 87 - HA2 GLY 16 24.36 +/- 0.69 0.001% * 0.6901% (0.80 0.02 0.02) = 0.000% HN TRP 27 - HA2 GLY 16 20.13 +/- 0.37 0.003% * 0.1330% (0.15 0.02 0.02) = 0.000% HN TRP 87 - HA2 GLY 16 25.96 +/- 0.51 0.001% * 0.4195% (0.49 0.02 0.02) = 0.000% HN ALA 91 - HA2 GLY 16 27.51 +/- 0.73 0.000% * 0.3543% (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 = 3.5, residual support = 18.6: O HN GLN 17 - HA1 GLY 16 3.25 +/- 0.04 99.565% * 97.5973% (0.65 3.50 18.56) = 99.998% kept HD21 ASN 69 - HA1 GLY 16 8.66 +/- 1.43 0.398% * 0.3864% (0.45 0.02 0.02) = 0.002% HN ALA 61 - HA1 GLY 16 12.40 +/- 0.54 0.033% * 0.4195% (0.49 0.02 0.02) = 0.000% HE3 TRP 87 - HA1 GLY 16 23.37 +/- 1.03 0.001% * 0.6901% (0.80 0.02 0.02) = 0.000% HN TRP 27 - HA1 GLY 16 19.69 +/- 0.50 0.002% * 0.1330% (0.15 0.02 0.02) = 0.000% HN TRP 87 - HA1 GLY 16 25.12 +/- 0.85 0.000% * 0.4195% (0.49 0.02 0.02) = 0.000% HN ALA 91 - HA1 GLY 16 26.83 +/- 0.88 0.000% * 0.3543% (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 2.38 +/- 0.22 100.000% * 97.5105% (0.57 2.60 5.20) = 100.000% kept HN SER 117 - HA1 GLY 16 21.62 +/- 1.11 0.000% * 0.4522% (0.34 0.02 0.02) = 0.000% HN SER 82 - HA1 GLY 16 26.63 +/- 0.73 0.000% * 1.3228% (1.00 0.02 0.02) = 0.000% HN ILE 103 - HA1 GLY 16 22.40 +/- 1.06 0.000% * 0.2624% (0.20 0.02 0.02) = 0.000% HN GLN 90 - HA1 GLY 16 24.82 +/- 0.98 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 = 83.4: O T HB3 GLN 17 - QG GLN 17 2.46 +/- 0.07 98.775% * 99.0943% (0.58 10.00 4.31 83.38) = 99.999% kept QB LYS+ 65 - QG GLN 17 7.03 +/- 1.13 0.334% * 0.1251% (0.74 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HB VAL 70 6.39 +/- 0.31 0.342% * 0.0260% (0.15 1.00 0.02 32.41) = 0.000% HB2 LEU 71 - QG GLN 17 10.18 +/- 1.06 0.025% * 0.1271% (0.75 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HB VAL 70 6.77 +/- 0.64 0.270% * 0.0109% (0.06 1.00 0.02 0.02) = 0.000% T HB3 GLN 17 - HB VAL 70 11.03 +/- 0.69 0.013% * 0.2030% (0.12 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - QG GLN 17 9.85 +/- 0.75 0.027% * 0.0533% (0.31 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HB VAL 70 9.04 +/- 0.57 0.043% * 0.0256% (0.15 1.00 0.02 0.02) = 0.000% HB VAL 41 - HB VAL 70 8.02 +/- 0.82 0.105% * 0.0066% (0.04 1.00 0.02 2.72) = 0.000% HB VAL 41 - QG GLN 17 12.90 +/- 1.53 0.006% * 0.0323% (0.19 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HB VAL 70 9.40 +/- 1.12 0.046% * 0.0041% (0.02 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HB VAL 70 13.05 +/- 1.03 0.005% * 0.0238% (0.14 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QG GLN 17 19.22 +/- 0.95 0.000% * 0.1163% (0.69 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QG GLN 17 19.17 +/- 0.65 0.000% * 0.0891% (0.52 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HB VAL 70 13.46 +/- 0.94 0.004% * 0.0041% (0.02 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - QG GLN 17 17.53 +/- 1.14 0.001% * 0.0200% (0.12 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QG GLN 17 18.86 +/- 0.98 0.001% * 0.0200% (0.12 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HB VAL 70 19.98 +/- 0.78 0.000% * 0.0182% (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 2298 (7.70, 2.21, 33.80 ppm): 14 chemical-shift based assignments, quality = 0.49, support = 5.62, residual support = 82.7: HN GLN 17 - QG GLN 17 2.71 +/- 0.59 90.162% * 88.9636% (0.49 5.63 83.38) = 98.903% kept HD21 ASN 69 - HB VAL 70 4.79 +/- 1.10 9.481% * 9.3766% (0.07 4.18 26.27) = 1.096% kept HN ALA 61 - QG GLN 17 9.73 +/- 0.80 0.127% * 0.2376% (0.37 0.02 0.02) = 0.000% HN GLN 17 - HB VAL 70 8.56 +/- 0.80 0.169% * 0.0647% (0.10 0.02 0.02) = 0.000% HD21 ASN 69 - QG GLN 17 11.40 +/- 0.82 0.029% * 0.2189% (0.34 0.02 0.02) = 0.000% HN ALA 61 - HB VAL 70 12.04 +/- 0.60 0.021% * 0.0487% (0.08 0.02 0.02) = 0.000% HE3 TRP 87 - QG GLN 17 20.20 +/- 0.89 0.001% * 0.3909% (0.61 0.02 0.02) = 0.000% HN TRP 27 - QG GLN 17 15.21 +/- 1.39 0.003% * 0.0753% (0.12 0.02 0.02) = 0.000% HE3 TRP 87 - HB VAL 70 17.18 +/- 0.57 0.002% * 0.0801% (0.13 0.02 0.02) = 0.000% HN TRP 87 - QG GLN 17 20.88 +/- 0.88 0.001% * 0.2376% (0.37 0.02 0.02) = 0.000% HN ALA 91 - QG GLN 17 21.76 +/- 0.76 0.001% * 0.2007% (0.31 0.02 0.02) = 0.000% HN TRP 87 - HB VAL 70 20.12 +/- 0.54 0.001% * 0.0487% (0.08 0.02 0.02) = 0.000% HN TRP 27 - HB VAL 70 17.98 +/- 0.68 0.002% * 0.0154% (0.02 0.02 0.02) = 0.000% HN ALA 91 - HB VAL 70 23.10 +/- 0.81 0.000% * 0.0411% (0.06 0.02 0.02) = 0.000% Distance limit 3.63 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 = 51.3: HN VAL 18 - QG GLN 17 3.56 +/- 0.19 99.347% * 99.7451% (0.76 5.81 51.31) = 100.000% kept HN SER 13 - QG GLN 17 9.89 +/- 1.18 0.304% * 0.0766% (0.17 0.02 0.02) = 0.000% HN VAL 18 - HB VAL 70 9.57 +/- 0.73 0.316% * 0.0703% (0.16 0.02 0.02) = 0.000% HN GLU- 29 - QG GLN 17 15.96 +/- 1.53 0.015% * 0.0766% (0.17 0.02 0.02) = 0.000% HN SER 13 - HB VAL 70 16.92 +/- 1.73 0.011% * 0.0157% (0.03 0.02 0.02) = 0.000% HN GLU- 29 - HB VAL 70 17.74 +/- 0.68 0.007% * 0.0157% (0.03 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 2300 (7.70, 1.79, 31.50 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 5.3, residual support = 83.4: O HN GLN 17 - HB3 GLN 17 3.18 +/- 0.31 99.864% * 98.3992% (0.65 5.30 83.38) = 100.000% kept HN ALA 61 - HB3 GLN 17 10.57 +/- 0.57 0.100% * 0.2795% (0.49 0.02 0.02) = 0.000% HD21 ASN 69 - HB3 GLN 17 12.87 +/- 0.89 0.029% * 0.2574% (0.45 0.02 0.02) = 0.000% HE3 TRP 87 - HB3 GLN 17 22.82 +/- 0.48 0.001% * 0.4598% (0.80 0.02 0.02) = 0.000% HN TRP 27 - HB3 GLN 17 17.51 +/- 0.73 0.004% * 0.0886% (0.15 0.02 0.02) = 0.000% HN TRP 87 - HB3 GLN 17 23.59 +/- 0.41 0.001% * 0.2795% (0.49 0.02 0.02) = 0.000% HN ALA 91 - HB3 GLN 17 24.43 +/- 0.68 0.001% * 0.2361% (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 = 51.3: HN VAL 18 - HB3 GLN 17 3.69 +/- 0.05 99.871% * 99.8372% (1.00 5.47 51.31) = 100.000% kept HN SER 13 - HB3 GLN 17 11.44 +/- 0.62 0.122% * 0.0814% (0.22 0.02 0.02) = 0.000% HN GLU- 29 - HB3 GLN 17 18.39 +/- 0.92 0.007% * 0.0814% (0.22 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.03 A, kept. Peak 2302 (1.80, 4.42, 54.38 ppm): 9 chemical-shift based assignments, quality = 0.764, support = 4.0, residual support = 83.4: O T HB3 GLN 17 - HA GLN 17 2.67 +/- 0.30 98.574% * 99.4149% (0.76 10.00 4.00 83.38) = 99.998% kept QB LYS+ 65 - HA GLN 17 5.77 +/- 0.56 1.274% * 0.1255% (0.97 1.00 0.02 0.02) = 0.002% QB LYS+ 66 - HA GLN 17 8.56 +/- 0.34 0.109% * 0.0535% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HA GLN 17 10.57 +/- 0.39 0.031% * 0.1275% (0.98 1.00 0.02 0.02) = 0.000% HB VAL 41 - HA GLN 17 13.29 +/- 0.90 0.007% * 0.0324% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HA GLN 17 20.03 +/- 0.82 0.001% * 0.1167% (0.90 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA GLN 17 19.65 +/- 0.67 0.001% * 0.0894% (0.69 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HA GLN 17 17.71 +/- 1.14 0.001% * 0.0201% (0.15 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA GLN 17 19.44 +/- 0.77 0.001% * 0.0201% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.04 A, kept. Peak 2303 (1.80, 2.01, 31.84 ppm): 27 chemical-shift based assignments, quality = 0.185, support = 4.0, residual support = 83.4: O T HB3 GLN 17 - HB2 GLN 17 1.75 +/- 0.00 99.797% * 94.0226% (0.18 10.00 4.00 83.38) = 99.999% kept T HB3 GLN 17 - QB GLU- 15 6.38 +/- 0.27 0.045% * 1.0553% (0.21 10.00 0.02 0.88) = 0.001% T HB3 GLN 17 - HB3 PRO 68 9.74 +/- 2.86 0.011% * 2.3590% (0.46 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - HB3 PRO 68 7.01 +/- 0.90 0.075% * 0.1269% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HB3 PRO 68 7.58 +/- 1.49 0.028% * 0.2979% (0.59 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HB2 GLN 17 7.36 +/- 0.59 0.021% * 0.1187% (0.23 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - QB GLU- 15 8.37 +/- 0.86 0.011% * 0.1354% (0.27 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - QB GLU- 15 9.73 +/- 0.70 0.004% * 0.1333% (0.26 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HB3 PRO 68 11.69 +/- 0.54 0.001% * 0.3026% (0.59 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HB2 GLN 17 11.52 +/- 0.46 0.001% * 0.1206% (0.24 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QB GLU- 15 10.77 +/- 0.69 0.002% * 0.0568% (0.11 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HB2 GLN 17 10.63 +/- 0.38 0.002% * 0.0506% (0.10 1.00 0.02 0.02) = 0.000% HB VAL 41 - QB GLU- 15 11.91 +/- 1.25 0.001% * 0.0344% (0.07 1.00 0.02 0.02) = 0.000% HB VAL 41 - HB3 PRO 68 14.48 +/- 0.91 0.000% * 0.0770% (0.15 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HB3 PRO 68 18.70 +/- 1.54 0.000% * 0.2768% (0.54 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HB3 PRO 68 15.55 +/- 1.61 0.000% * 0.0476% (0.09 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QB GLU- 15 17.85 +/- 1.07 0.000% * 0.1238% (0.24 1.00 0.02 0.02) = 0.000% HB VAL 41 - HB2 GLN 17 14.23 +/- 0.96 0.000% * 0.0307% (0.06 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - QB GLU- 15 15.98 +/- 1.41 0.000% * 0.0213% (0.04 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HB2 GLN 17 19.89 +/- 0.78 0.000% * 0.0845% (0.17 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HB2 GLN 17 21.29 +/- 0.70 0.000% * 0.1103% (0.22 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HB3 PRO 68 23.88 +/- 0.82 0.000% * 0.2120% (0.42 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HB3 PRO 68 20.21 +/- 1.22 0.000% * 0.0476% (0.09 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QB GLU- 15 23.14 +/- 0.64 0.000% * 0.0949% (0.19 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QB GLU- 15 18.80 +/- 0.95 0.000% * 0.0213% (0.04 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HB2 GLN 17 19.43 +/- 1.09 0.000% * 0.0190% (0.04 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HB2 GLN 17 20.46 +/- 0.75 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 = 36.4: O HA PRO 68 - HB3 PRO 68 2.35 +/- 0.13 98.798% * 99.4311% (0.19 2.96 36.36) = 99.996% kept HA PRO 68 - QB GLU- 15 6.18 +/- 1.78 1.145% * 0.3008% (0.08 0.02 0.02) = 0.004% HA PRO 68 - HB2 GLN 17 9.31 +/- 2.05 0.056% * 0.2680% (0.07 0.02 0.02) = 0.000% Distance limit 3.36 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 = 51.3: HN VAL 18 - HB2 GLN 17 2.34 +/- 0.11 99.572% * 97.9601% (0.24 5.47 51.31) = 99.999% kept HN SER 13 - QB GLU- 15 6.71 +/- 0.91 0.320% * 0.0897% (0.06 0.02 0.02) = 0.000% HN VAL 18 - QB GLU- 15 7.96 +/- 0.25 0.069% * 0.4018% (0.27 0.02 0.02) = 0.000% HN VAL 18 - HB3 PRO 68 10.37 +/- 2.29 0.029% * 0.8982% (0.61 0.02 0.02) = 0.000% HN SER 13 - HB3 PRO 68 14.85 +/- 2.97 0.004% * 0.2004% (0.14 0.02 0.02) = 0.000% HN SER 13 - HB2 GLN 17 12.63 +/- 0.58 0.004% * 0.0799% (0.05 0.02 0.02) = 0.000% HN GLU- 29 - QB GLU- 15 15.58 +/- 0.79 0.001% * 0.0897% (0.06 0.02 0.02) = 0.000% HN GLU- 29 - HB2 GLN 17 17.75 +/- 0.55 0.001% * 0.0799% (0.05 0.02 0.02) = 0.000% HN GLU- 29 - HB3 PRO 68 22.46 +/- 1.26 0.000% * 0.2004% (0.14 0.02 0.02) = 0.000% Distance limit 3.54 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 = 51.3: O HN VAL 18 - HA GLN 17 2.56 +/- 0.06 99.999% * 99.7203% (0.84 5.47 51.31) = 100.000% kept HN GLU- 29 - HA GLN 17 18.43 +/- 0.51 0.001% * 0.2124% (0.49 0.02 0.02) = 0.000% HN ASP- 86 - HA GLN 17 23.51 +/- 0.48 0.000% * 0.0673% (0.15 0.02 0.02) = 0.000% Distance limit 2.60 A violated in 0 structures by 0.00 A, kept. Peak 2307 (0.38, 4.42, 54.38 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 1.22, residual support = 2.45: T QB ALA 64 - HA GLN 17 3.07 +/- 0.26 99.803% * 97.4204% (0.69 10.00 1.22 2.45) = 99.998% kept T QG1 VAL 42 - HA GLN 17 9.11 +/- 0.67 0.192% * 1.1281% (0.49 10.00 0.02 0.02) = 0.002% T QB ALA 47 - HA GLN 17 16.92 +/- 0.37 0.004% * 1.4057% (0.61 10.00 0.02 0.02) = 0.000% HG2 LYS+ 112 - HA GLN 17 20.01 +/- 1.33 0.002% * 0.0459% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.16 A, kept. Peak 2308 (8.28, 1.96, 32.56 ppm): 3 chemical-shift based assignments, quality = 0.835, support = 4.99, residual support = 77.7: O HN VAL 18 - HB VAL 18 2.74 +/- 0.26 99.996% * 99.6934% (0.84 4.99 77.65) = 100.000% kept HN GLU- 29 - HB VAL 18 15.89 +/- 0.37 0.003% * 0.2328% (0.49 0.02 0.02) = 0.000% HN ASP- 86 - HB VAL 18 19.09 +/- 0.46 0.001% * 0.0738% (0.15 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.07 A, kept. Peak 2309 (2.84, 4.00, 62.64 ppm): 3 chemical-shift based assignments, quality = 0.487, support = 0.75, residual support = 3.2: T HB2 PHE 72 - HA VAL 18 2.56 +/- 0.52 98.174% * 98.2736% (0.49 10.00 0.75 3.20) = 99.990% kept HA ALA 64 - HA VAL 18 5.40 +/- 0.33 1.824% * 0.5277% (0.98 1.00 0.02 8.16) = 0.010% T HB3 ASN 35 - HA VAL 18 16.38 +/- 0.55 0.003% * 1.1986% (0.22 10.00 0.02 0.02) = 0.000% Distance limit 3.64 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 = 4.84, residual support = 21.9: O HN ILE 19 - HA VAL 18 2.26 +/- 0.03 98.955% * 98.8365% (0.73 4.84 21.90) = 99.994% kept HN LEU 73 - HA VAL 18 5.01 +/- 0.39 0.936% * 0.5191% (0.92 0.02 0.02) = 0.005% HN VAL 42 - HA VAL 18 7.08 +/- 0.28 0.109% * 0.5191% (0.92 0.02 0.02) = 0.001% HN LYS+ 106 - HA VAL 18 17.86 +/- 0.42 0.000% * 0.1252% (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 = 0.575, support = 0.0196, residual support = 0.382: HG LEU 73 - QG1 VAL 18 4.86 +/- 0.44 57.708% * 8.7275% (0.61 0.02 0.02) = 75.044% kept QB ALA 61 - QG1 VAL 18 5.40 +/- 0.31 31.812% * 2.2202% (0.15 0.02 3.46) = 10.524% kept HG LEU 67 - QG1 VAL 18 8.55 +/- 1.21 3.150% * 14.3572% (1.00 0.02 0.02) = 6.739% kept HG LEU 40 - QG1 VAL 18 9.43 +/- 1.01 1.301% * 14.2618% (0.99 0.02 0.02) = 2.765% kept HB3 LEU 67 - QG1 VAL 18 8.12 +/- 0.87 3.184% * 3.5880% (0.25 0.02 0.02) = 1.702% kept QG LYS+ 66 - QG1 VAL 18 9.20 +/- 0.71 1.381% * 5.9156% (0.41 0.02 0.02) = 1.217% kept HB3 LEU 115 - QG1 VAL 18 11.49 +/- 0.71 0.338% * 14.2618% (0.99 0.02 0.02) = 0.717% HB3 LEU 40 - QG1 VAL 18 10.19 +/- 0.84 0.725% * 6.4511% (0.45 0.02 0.02) = 0.697% HG LEU 115 - QG1 VAL 18 12.70 +/- 1.10 0.213% * 9.8840% (0.69 0.02 0.02) = 0.313% QB ALA 120 - QG1 VAL 18 13.08 +/- 0.42 0.150% * 9.8840% (0.69 0.02 0.02) = 0.222% HG2 LYS+ 102 - QG1 VAL 18 16.39 +/- 0.76 0.039% * 10.4487% (0.73 0.02 0.02) = 0.061% Distance limit 2.82 A violated in 20 structures by 1.58 A, eliminated. Peak unassigned. Peak 2312 (1.29, 0.76, 22.78 ppm): 18 chemical-shift based assignments, quality = 0.487, support = 2.96, residual support = 9.26: T QB ALA 34 - QG1 VAL 41 1.83 +/- 0.15 99.924% * 97.8928% (0.49 10.00 2.96 9.26) = 100.000% kept T QB ALA 34 - QG2 VAL 18 9.35 +/- 0.43 0.007% * 0.7481% (0.37 10.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - QG1 VAL 41 7.65 +/- 0.53 0.025% * 0.0352% (0.18 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - QG2 VAL 18 7.96 +/- 0.61 0.017% * 0.0474% (0.24 1.00 0.02 0.02) = 0.000% T QG2 ILE 56 - QG1 VAL 41 12.87 +/- 0.69 0.001% * 0.6207% (0.31 10.00 0.02 0.02) = 0.000% QG2 THR 77 - QG2 VAL 18 10.32 +/- 0.35 0.003% * 0.0932% (0.46 1.00 0.02 0.02) = 0.000% QG2 THR 23 - QG2 VAL 18 12.16 +/- 0.58 0.001% * 0.1284% (0.64 1.00 0.02 0.02) = 0.000% QG2 THR 23 - QG1 VAL 41 12.96 +/- 0.44 0.001% * 0.1680% (0.84 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QG1 VAL 41 12.86 +/- 0.31 0.001% * 0.1220% (0.61 1.00 0.02 0.02) = 0.000% QB ALA 34 - QD2 LEU 104 8.16 +/- 0.37 0.013% * 0.0053% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 88 - QG1 VAL 41 12.98 +/- 0.39 0.001% * 0.0501% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 88 - QG2 VAL 18 15.02 +/- 0.48 0.000% * 0.0383% (0.19 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - QD2 LEU 104 10.55 +/- 0.83 0.003% * 0.0019% (0.01 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - QG2 VAL 18 17.56 +/- 0.68 0.000% * 0.0269% (0.13 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD2 LEU 104 12.77 +/- 0.64 0.001% * 0.0027% (0.01 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - QD2 LEU 104 13.45 +/- 0.64 0.001% * 0.0033% (0.02 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD2 LEU 104 15.13 +/- 0.51 0.000% * 0.0066% (0.03 1.00 0.02 0.02) = 0.000% QG2 THR 23 - QD2 LEU 104 18.47 +/- 0.71 0.000% * 0.0090% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.46 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 = 0.834, support = 3.65, residual support = 70.8: O T HB VAL 41 - QG1 VAL 41 2.14 +/- 0.01 82.399% * 95.1440% (0.84 10.00 3.66 70.98) = 99.790% kept HB2 LEU 71 - QG1 VAL 41 3.97 +/- 0.74 5.575% * 2.9342% (0.69 1.00 0.75 2.75) = 0.208% QB LYS+ 102 - QD2 LEU 104 3.18 +/- 0.49 10.324% * 0.0051% (0.04 1.00 0.02 0.19) = 0.001% QB LYS+ 65 - QG2 VAL 18 5.45 +/- 0.57 0.357% * 0.0632% (0.55 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QG2 VAL 18 4.83 +/- 0.21 0.651% * 0.0172% (0.15 1.00 0.02 51.31) = 0.000% HG12 ILE 103 - QG1 VAL 41 6.48 +/- 0.83 0.141% * 0.0782% (0.69 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QG1 VAL 41 6.88 +/- 0.56 0.086% * 0.0951% (0.84 1.00 0.02 0.02) = 0.000% T HB VAL 41 - QG2 VAL 18 9.94 +/- 0.85 0.010% * 0.7271% (0.64 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - QG2 VAL 18 7.32 +/- 0.64 0.057% * 0.0840% (0.74 1.00 0.02 0.02) = 0.000% T HB VAL 41 - QD2 LEU 104 8.39 +/- 1.34 0.040% * 0.0511% (0.04 10.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD2 LEU 104 5.49 +/- 0.53 0.316% * 0.0042% (0.04 1.00 0.02 39.41) = 0.000% HB2 LEU 71 - QG2 VAL 18 8.71 +/- 0.54 0.020% * 0.0598% (0.52 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QG1 VAL 41 11.31 +/- 0.40 0.004% * 0.1099% (0.97 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QG2 VAL 18 12.91 +/- 0.57 0.002% * 0.0853% (0.75 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - QG1 VAL 41 12.95 +/- 0.35 0.002% * 0.0827% (0.73 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QG2 VAL 18 13.99 +/- 0.99 0.001% * 0.0598% (0.52 1.00 0.02 0.02) = 0.000% HG LEU 123 - QG2 VAL 18 12.84 +/- 0.82 0.002% * 0.0358% (0.31 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QG2 VAL 18 15.50 +/- 0.69 0.001% * 0.0727% (0.64 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QG1 VAL 41 17.28 +/- 0.34 0.000% * 0.1117% (0.98 1.00 0.02 0.02) = 0.000% HG LEU 123 - QG1 VAL 41 15.15 +/- 0.98 0.001% * 0.0468% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QG1 VAL 41 13.34 +/- 0.64 0.001% * 0.0225% (0.20 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - QD2 LEU 104 10.87 +/- 0.77 0.005% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QG2 VAL 18 15.51 +/- 0.42 0.001% * 0.0358% (0.31 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QD2 LEU 104 11.87 +/- 0.76 0.003% * 0.0059% (0.05 1.00 0.02 0.02) = 0.000% HG LEU 123 - QD2 LEU 104 13.03 +/- 0.64 0.002% * 0.0025% (0.02 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QG1 VAL 41 20.98 +/- 0.32 0.000% * 0.0468% (0.41 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - QD2 LEU 104 15.02 +/- 0.64 0.001% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QD2 LEU 104 17.16 +/- 0.41 0.000% * 0.0060% (0.05 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QD2 LEU 104 20.96 +/- 0.49 0.000% * 0.0025% (0.02 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QD2 LEU 104 18.60 +/- 0.77 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 = 0.837, support = 0.0197, residual support = 1.39: HG2 LYS+ 65 - QG2 VAL 18 4.41 +/- 1.17 50.721% * 8.0608% (0.76 0.02 0.02) = 49.340% kept HB2 LYS+ 74 - QG2 VAL 18 4.84 +/- 1.38 34.744% * 10.4543% (0.99 0.02 0.99) = 43.834% kept HB3 LEU 40 - QG1 VAL 41 4.95 +/- 0.10 9.167% * 4.8891% (0.46 0.02 17.45) = 5.409% kept HB3 LEU 40 - QD2 LEU 104 6.50 +/- 1.12 3.200% * 0.9830% (0.09 0.02 0.02) = 0.380% QG2 THR 26 - QG2 VAL 18 9.05 +/- 0.38 0.237% * 8.8101% (0.84 0.02 0.02) = 0.252% QD LYS+ 66 - QG2 VAL 18 8.32 +/- 0.85 0.549% * 3.2555% (0.31 0.02 0.02) = 0.216% QG2 THR 26 - QG1 VAL 41 9.10 +/- 0.41 0.243% * 6.7329% (0.64 0.02 0.02) = 0.197% HD2 LYS+ 121 - QD2 LEU 104 8.39 +/- 0.97 0.555% * 1.1133% (0.11 0.02 0.02) = 0.075% HB3 LEU 40 - QG2 VAL 18 10.99 +/- 0.98 0.096% * 6.3975% (0.61 0.02 0.02) = 0.074% HB2 LYS+ 74 - QG1 VAL 41 11.44 +/- 0.50 0.059% * 7.9895% (0.76 0.02 0.02) = 0.057% HD2 LYS+ 121 - QG1 VAL 41 12.38 +/- 1.75 0.062% * 5.5370% (0.52 0.02 0.02) = 0.042% HD2 LYS+ 121 - QG2 VAL 18 13.46 +/- 1.77 0.037% * 7.2452% (0.69 0.02 0.02) = 0.032% HG LEU 115 - QG2 VAL 18 12.07 +/- 1.26 0.059% * 3.9586% (0.38 0.02 0.02) = 0.028% QB ALA 120 - QG2 VAL 18 12.49 +/- 0.47 0.038% * 3.9586% (0.38 0.02 0.02) = 0.018% HG2 LYS+ 65 - QG1 VAL 41 13.90 +/- 0.85 0.021% * 6.1603% (0.58 0.02 0.02) = 0.016% QB ALA 120 - QG1 VAL 41 13.59 +/- 0.47 0.021% * 3.0253% (0.29 0.02 0.02) = 0.008% QB ALA 120 - QD2 LEU 104 10.51 +/- 0.46 0.102% * 0.6083% (0.06 0.02 0.02) = 0.007% QD LYS+ 66 - QG1 VAL 41 13.27 +/- 0.58 0.025% * 2.4879% (0.24 0.02 0.02) = 0.007% HG LEU 115 - QG1 VAL 41 16.57 +/- 1.04 0.007% * 3.0253% (0.29 0.02 0.02) = 0.003% QG2 THR 26 - QD2 LEU 104 15.11 +/- 0.55 0.012% * 1.3538% (0.13 0.02 0.02) = 0.002% HB2 LYS+ 74 - QD2 LEU 104 16.43 +/- 0.65 0.007% * 1.6064% (0.15 0.02 0.02) = 0.001% QD LYS+ 66 - QD2 LEU 104 13.74 +/- 0.92 0.021% * 0.5002% (0.05 0.02 0.02) = 0.001% HG LEU 115 - QD2 LEU 104 14.98 +/- 0.56 0.012% * 0.6083% (0.06 0.02 0.02) = 0.001% HG2 LYS+ 65 - QD2 LEU 104 17.07 +/- 0.78 0.006% * 1.2386% (0.12 0.02 0.02) = 0.001% Distance limit 2.79 A violated in 11 structures by 0.53 A, eliminated. Peak unassigned. Peak 2315 (3.75, 0.75, 22.78 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 0.987, residual support = 3.46: T HA ALA 61 - QG2 VAL 18 2.76 +/- 0.24 99.747% * 97.7270% (0.87 10.00 0.99 3.46) = 100.000% kept HD2 PRO 68 - QG2 VAL 18 9.39 +/- 0.74 0.072% * 0.2238% (0.98 1.00 0.02 0.02) = 0.000% T HA ALA 61 - QG1 VAL 41 12.85 +/- 0.47 0.010% * 1.5135% (0.66 10.00 0.02 0.02) = 0.000% HD2 PRO 68 - QG1 VAL 41 10.76 +/- 1.16 0.049% * 0.1710% (0.75 1.00 0.02 0.02) = 0.000% HD3 PRO 58 - QG2 VAL 18 9.40 +/- 0.16 0.070% * 0.0452% (0.20 1.00 0.02 0.02) = 0.000% HA VAL 24 - QG1 VAL 41 11.76 +/- 0.38 0.019% * 0.0849% (0.37 1.00 0.02 0.02) = 0.000% HA VAL 24 - QG2 VAL 18 14.21 +/- 0.49 0.006% * 0.1111% (0.49 1.00 0.02 0.02) = 0.000% HD2 PRO 68 - QD2 LEU 104 12.79 +/- 1.55 0.019% * 0.0344% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 61 - QD2 LEU 104 15.99 +/- 0.75 0.003% * 0.0304% (0.13 1.00 0.02 0.02) = 0.000% HD3 PRO 58 - QG1 VAL 41 17.14 +/- 0.28 0.002% * 0.0345% (0.15 1.00 0.02 0.02) = 0.000% HA VAL 24 - QD2 LEU 104 17.71 +/- 0.84 0.002% * 0.0171% (0.07 1.00 0.02 0.02) = 0.000% HD3 PRO 58 - QD2 LEU 104 17.80 +/- 0.41 0.002% * 0.0069% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.08 A, kept. Peak 2316 (4.86, 0.76, 22.78 ppm): 9 chemical-shift based assignments, quality = 0.647, support = 3.95, residual support = 71.0: O T HA VAL 41 - QG1 VAL 41 2.86 +/- 0.29 99.083% * 98.8372% (0.65 10.00 3.95 70.98) = 99.998% kept T HA VAL 41 - QG2 VAL 18 8.53 +/- 0.67 0.199% * 0.7553% (0.49 10.00 0.02 0.02) = 0.002% HA PHE 45 - QG2 VAL 18 8.27 +/- 0.45 0.199% * 0.1165% (0.76 1.00 0.02 0.02) = 0.000% T HA VAL 41 - QD2 LEU 104 8.54 +/- 0.63 0.145% * 0.0531% (0.03 10.00 0.02 0.02) = 0.000% HA PHE 45 - QG1 VAL 41 12.14 +/- 0.26 0.020% * 0.1524% (1.00 1.00 0.02 0.02) = 0.000% HA HIS 122 - QG1 VAL 41 10.68 +/- 0.83 0.049% * 0.0425% (0.28 1.00 0.02 0.02) = 0.000% HA HIS 122 - QG2 VAL 18 12.32 +/- 0.86 0.022% * 0.0325% (0.21 1.00 0.02 0.02) = 0.000% HA HIS 122 - QD2 LEU 104 8.03 +/- 0.71 0.279% * 0.0023% (0.01 1.00 0.02 0.02) = 0.000% HA PHE 45 - QD2 LEU 104 15.56 +/- 0.59 0.004% * 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 = 3.17: QD PHE 60 - QG1 VAL 18 3.03 +/- 0.24 99.064% * 95.5540% (1.00 0.75 3.17) = 99.990% kept HN LYS+ 66 - QG1 VAL 18 7.81 +/- 0.41 0.358% * 1.7503% (0.69 0.02 0.02) = 0.007% QE PHE 59 - QG1 VAL 18 7.50 +/- 0.95 0.565% * 0.5673% (0.22 0.02 0.02) = 0.003% HN LYS+ 81 - QG1 VAL 18 13.82 +/- 0.37 0.012% * 2.1284% (0.84 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.12 A, kept. Peak 2318 (8.26, 0.86, 22.91 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 5.49, residual support = 77.7: HN VAL 18 - QG1 VAL 18 3.69 +/- 0.08 99.966% * 99.8233% (0.92 5.49 77.65) = 100.000% kept HN SER 13 - QG1 VAL 18 14.07 +/- 0.53 0.034% * 0.1767% (0.45 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.22 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 3.46 +/- 0.26 99.216% * 88.9048% (0.31 0.99 0.99) = 99.962% kept HN THR 46 - QG1 VAL 18 7.97 +/- 0.35 0.758% * 4.2381% (0.73 0.02 0.02) = 0.036% HN MET 92 - QG1 VAL 18 14.75 +/- 0.48 0.018% * 5.2343% (0.90 0.02 0.02) = 0.001% HN ASP- 113 - QG1 VAL 18 16.82 +/- 0.33 0.008% * 1.6227% (0.28 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.13 A, kept. Peak 2320 (8.92, 0.86, 22.91 ppm): 3 chemical-shift based assignments, quality = 0.835, support = 4.91, residual support = 21.9: HN ILE 19 - QG1 VAL 18 2.26 +/- 0.18 81.037% * 99.8073% (0.84 4.91 21.90) = 99.977% kept HN LEU 73 - QG1 VAL 18 3.06 +/- 0.44 18.561% * 0.0963% (0.20 0.02 0.02) = 0.022% HN VAL 42 - QG1 VAL 18 5.57 +/- 0.32 0.402% * 0.0963% (0.20 0.02 0.02) = 0.000% Distance limit 3.13 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 = 2.42, residual support = 3.17: QD PHE 60 - QG2 VAL 18 3.10 +/- 0.33 97.044% * 95.1086% (0.80 2.42 3.17) = 99.976% kept HN LYS+ 66 - QG2 VAL 18 6.21 +/- 0.71 1.844% * 0.9613% (0.98 0.02 0.02) = 0.019% QE PHE 59 - QG2 VAL 18 7.64 +/- 0.59 0.480% * 0.5552% (0.57 0.02 0.02) = 0.003% HN PHE 59 - QG2 VAL 18 8.35 +/- 0.20 0.276% * 0.2183% (0.22 0.02 0.02) = 0.001% QD PHE 60 - QG1 VAL 41 10.42 +/- 0.35 0.080% * 0.6001% (0.61 0.02 0.02) = 0.001% QE PHE 59 - QG1 VAL 41 10.35 +/- 0.59 0.080% * 0.4243% (0.43 0.02 0.02) = 0.000% HN LYS+ 66 - QG1 VAL 41 12.24 +/- 0.38 0.030% * 0.7346% (0.75 0.02 0.02) = 0.000% QE PHE 59 - QD2 LEU 104 9.92 +/- 0.41 0.107% * 0.0853% (0.09 0.02 0.02) = 0.000% HN LYS+ 81 - QG2 VAL 18 15.81 +/- 0.63 0.007% * 0.4397% (0.45 0.02 0.02) = 0.000% QD PHE 60 - QD2 LEU 104 13.34 +/- 0.59 0.019% * 0.1207% (0.12 0.02 0.02) = 0.000% HN LYS+ 66 - QD2 LEU 104 14.12 +/- 0.75 0.014% * 0.1477% (0.15 0.02 0.02) = 0.000% HN LYS+ 81 - QG1 VAL 41 16.09 +/- 0.43 0.006% * 0.3360% (0.34 0.02 0.02) = 0.000% HN PHE 59 - QG1 VAL 41 15.64 +/- 0.26 0.007% * 0.1669% (0.17 0.02 0.02) = 0.000% HN PHE 59 - QD2 LEU 104 16.22 +/- 0.42 0.005% * 0.0336% (0.03 0.02 0.02) = 0.000% HN LYS+ 81 - QD2 LEU 104 20.51 +/- 0.71 0.001% * 0.0676% (0.07 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.15 A, kept. Peak 2322 (8.28, 0.75, 22.78 ppm): 12 chemical-shift based assignments, quality = 0.607, support = 5.23, residual support = 77.7: HN VAL 18 - QG2 VAL 18 1.93 +/- 0.22 99.954% * 98.1311% (0.61 5.23 77.65) = 100.000% kept HN GLN 30 - QG1 VAL 41 7.91 +/- 0.46 0.029% * 0.1179% (0.19 0.02 0.02) = 0.000% HN GLU- 29 - QG1 VAL 41 9.69 +/- 0.43 0.008% * 0.3435% (0.55 0.02 0.02) = 0.000% HN VAL 18 - QG1 VAL 41 11.60 +/- 0.49 0.003% * 0.2869% (0.46 0.02 0.02) = 0.000% HN GLU- 29 - QG2 VAL 18 14.14 +/- 0.43 0.001% * 0.4494% (0.73 0.02 0.02) = 0.000% HN GLN 30 - QG2 VAL 18 12.12 +/- 0.39 0.002% * 0.1543% (0.25 0.02 0.02) = 0.000% HN ASP- 86 - QG1 VAL 41 13.19 +/- 0.47 0.001% * 0.1460% (0.24 0.02 0.02) = 0.000% HN ASP- 86 - QG2 VAL 18 16.40 +/- 0.48 0.000% * 0.1910% (0.31 0.02 0.02) = 0.000% HN GLU- 29 - QD2 LEU 104 16.85 +/- 0.74 0.000% * 0.0691% (0.11 0.02 0.02) = 0.000% HN VAL 18 - QD2 LEU 104 16.57 +/- 0.69 0.000% * 0.0577% (0.09 0.02 0.02) = 0.000% HN ASP- 86 - QD2 LEU 104 15.61 +/- 0.73 0.000% * 0.0294% (0.05 0.02 0.02) = 0.000% HN GLN 30 - QD2 LEU 104 15.41 +/- 0.68 0.001% * 0.0237% (0.04 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 2324 (8.99, 0.76, 22.78 ppm): 6 chemical-shift based assignments, quality = 0.135, support = 4.27, residual support = 71.0: HN VAL 41 - QG1 VAL 41 2.21 +/- 0.38 99.014% * 98.3974% (0.14 4.27 70.98) = 100.000% kept HN VAL 41 - QD2 LEU 104 6.20 +/- 0.63 0.859% * 0.0248% (0.01 0.02 0.02) = 0.000% HN VAL 41 - QG2 VAL 18 10.60 +/- 0.67 0.013% * 0.3523% (0.10 0.02 0.02) = 0.000% HN LYS+ 106 - QG1 VAL 41 11.59 +/- 0.50 0.006% * 0.6741% (0.20 0.02 0.02) = 0.000% HN LYS+ 106 - QD2 LEU 104 7.65 +/- 0.20 0.107% * 0.0362% (0.01 0.02 0.02) = 0.000% HN LYS+ 106 - QG2 VAL 18 14.34 +/- 0.64 0.002% * 0.5152% (0.15 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.01 A, kept. Peak 2325 (6.61, 0.60, 22.78 ppm): 4 chemical-shift based assignments, quality = 0.357, support = 5.38, residual support = 86.8: HN VAL 83 - QG1 VAL 83 2.42 +/- 0.40 99.866% * 98.5465% (0.36 5.38 86.77) = 100.000% kept HE22 GLN 30 - QG1 VAL 83 8.57 +/- 0.99 0.130% * 0.1763% (0.17 0.02 0.02) = 0.000% HN CYS 50 - QG1 VAL 83 15.31 +/- 0.41 0.002% * 0.7728% (0.75 0.02 0.02) = 0.000% HN TRP 49 - QG1 VAL 83 15.41 +/- 0.38 0.002% * 0.5044% (0.49 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.02 A, kept. Peak 2326 (1.09, 0.60, 22.78 ppm): 5 chemical-shift based assignments, quality = 0.456, support = 0.46, residual support = 0.219: QG1 VAL 24 - QG1 VAL 83 3.89 +/- 1.08 34.565% * 50.3626% (0.46 1.00 0.70 0.22) = 64.832% kept T QG2 VAL 24 - QG1 VAL 83 3.19 +/- 0.56 65.403% * 14.4286% (0.46 10.00 0.02 0.22) = 35.145% kept T QG1 VAL 107 - QG1 VAL 83 13.38 +/- 0.61 0.022% * 23.7887% (0.75 10.00 0.02 0.02) = 0.020% T HG LEU 63 - QG1 VAL 83 15.72 +/- 0.82 0.009% * 10.2927% (0.33 10.00 0.02 0.02) = 0.003% HD3 LYS+ 112 - QG1 VAL 83 22.45 +/- 0.91 0.001% * 1.1274% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 4 structures by 0.27 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2327 (10.23, 0.60, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2328 (2.36, 4.18, 60.49 ppm): 6 chemical-shift based assignments, quality = 0.503, support = 0.02, residual support = 0.02: T HG3 GLU- 25 - HA ILE 19 16.66 +/- 0.28 10.238% * 27.9530% (0.14 10.00 0.02 0.02) = 30.257% kept QG GLU- 79 - HA ILE 19 12.22 +/- 0.87 65.140% * 3.1869% (0.15 1.00 0.02 0.02) = 21.949% kept HB3 PHE 97 - HA ILE 19 16.62 +/- 0.81 10.824% * 19.0666% (0.92 1.00 0.02 0.02) = 21.821% kept HB2 PRO 58 - HA ILE 19 16.83 +/- 0.43 9.650% * 19.0666% (0.92 1.00 0.02 0.02) = 19.454% kept HB2 GLU- 100 - HA ILE 19 20.56 +/- 0.45 2.958% * 14.1878% (0.69 1.00 0.02 0.02) = 4.437% kept HB2 GLN 116 - HA ILE 19 23.90 +/- 0.61 1.191% * 16.5389% (0.80 1.00 0.02 0.02) = 2.082% kept Distance limit 3.66 A violated in 20 structures by 7.68 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 = 25.3: O HN ALA 20 - HA ILE 19 2.29 +/- 0.06 99.996% * 99.7481% (0.73 5.05 25.32) = 100.000% kept HN PHE 45 - HA ILE 19 12.58 +/- 0.24 0.004% * 0.1679% (0.31 0.02 0.02) = 0.000% HN ALA 110 - HA ILE 19 20.35 +/- 0.28 0.000% * 0.0839% (0.15 0.02 0.02) = 0.000% Distance limit 2.54 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 = 6.85, residual support = 176.1: O HN ILE 19 - HA ILE 19 2.90 +/- 0.01 99.362% * 99.6400% (0.98 6.85 176.06) = 99.999% kept HN LEU 73 - HA ILE 19 6.87 +/- 0.21 0.575% * 0.1800% (0.61 0.02 4.46) = 0.001% HN VAL 42 - HA ILE 19 9.94 +/- 0.28 0.063% * 0.1800% (0.61 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 2332 (5.57, 2.00, 37.78 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 2.0, residual support = 4.46: HA LEU 73 - HB ILE 19 2.91 +/- 0.33 100.000% *100.0000% (0.95 2.00 4.46) = 100.000% kept Distance limit 3.70 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 = 6.07, residual support = 176.1: O HN ILE 19 - HB ILE 19 2.25 +/- 0.17 99.107% * 98.8871% (0.65 6.07 176.06) = 99.996% kept HN LEU 73 - HB ILE 19 5.20 +/- 0.47 0.828% * 0.4864% (0.97 0.02 4.46) = 0.004% HN VAL 42 - HB ILE 19 7.84 +/- 0.49 0.065% * 0.4864% (0.97 0.02 0.02) = 0.000% HN LYS+ 106 - HB ILE 19 19.42 +/- 0.50 0.000% * 0.1401% (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, 16.64 ppm): 9 chemical-shift based assignments, quality = 0.278, support = 4.89, residual support = 176.0: O HG13 ILE 19 - QG2 ILE 19 2.89 +/- 0.23 97.926% * 93.0199% (0.28 4.89 176.06) = 99.983% kept QB ALA 34 - QG2 ILE 19 7.09 +/- 0.54 0.597% * 1.3550% (0.99 0.02 0.02) = 0.009% QG2 THR 23 - QG2 ILE 19 7.46 +/- 0.48 0.422% * 1.0448% (0.76 0.02 0.02) = 0.005% HG2 LYS+ 74 - QG2 ILE 19 6.59 +/- 0.45 0.890% * 0.1850% (0.14 0.02 8.32) = 0.002% QG2 THR 39 - QG2 ILE 19 9.12 +/- 0.58 0.126% * 0.8292% (0.61 0.02 0.02) = 0.001% QG2 ILE 56 - QG2 ILE 19 12.10 +/- 0.85 0.022% * 1.3400% (0.98 0.02 0.02) = 0.000% HG3 LYS+ 38 - QG2 ILE 19 15.31 +/- 0.67 0.005% * 1.1859% (0.87 0.02 0.02) = 0.000% QB ALA 91 - QG2 ILE 19 15.60 +/- 0.56 0.005% * 0.8292% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 99 - QG2 ILE 19 14.68 +/- 0.98 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, 16.64 ppm): 12 chemical-shift based assignments, quality = 0.946, support = 5.44, residual support = 176.0: O HG12 ILE 19 - QG2 ILE 19 2.76 +/- 0.37 83.756% * 96.7615% (0.95 1.00 5.44 176.06) = 99.963% kept HG LEU 73 - QG2 ILE 19 4.54 +/- 0.90 11.991% * 0.1978% (0.53 1.00 0.02 4.46) = 0.029% HB3 LYS+ 74 - QG2 ILE 19 4.81 +/- 0.38 3.964% * 0.1411% (0.38 1.00 0.02 8.32) = 0.007% HG LEU 80 - QG2 ILE 19 8.92 +/- 0.92 0.106% * 0.3726% (0.99 1.00 0.02 0.02) = 0.000% T QB LEU 98 - QG2 ILE 19 10.67 +/- 0.66 0.034% * 0.6583% (0.18 10.00 0.02 0.02) = 0.000% QB ALA 61 - QG2 ILE 19 9.46 +/- 0.27 0.059% * 0.3684% (0.98 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QG2 ILE 19 9.72 +/- 0.65 0.054% * 0.2128% (0.57 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QG2 ILE 19 11.53 +/- 0.94 0.022% * 0.3371% (0.90 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - QG2 ILE 19 13.48 +/- 0.55 0.008% * 0.2730% (0.73 1.00 0.02 0.02) = 0.000% QB ALA 110 - QG2 ILE 19 15.36 +/- 0.44 0.003% * 0.3684% (0.98 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QG2 ILE 19 17.33 +/- 0.73 0.002% * 0.1545% (0.41 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QG2 ILE 19 18.33 +/- 2.12 0.002% * 0.1545% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.03 A, kept. Peak 2336 (2.01, 0.69, 16.64 ppm): 9 chemical-shift based assignments, quality = 0.801, support = 4.89, residual support = 176.0: O HB ILE 19 - QG2 ILE 19 2.12 +/- 0.02 93.386% * 96.9838% (0.80 4.89 176.06) = 99.992% kept HG3 GLN 30 - QG2 ILE 19 3.90 +/- 0.69 6.500% * 0.1102% (0.22 0.02 9.81) = 0.008% HB2 GLN 17 - QG2 ILE 19 7.15 +/- 0.33 0.066% * 0.4569% (0.92 0.02 0.02) = 0.000% QB GLU- 15 - QG2 ILE 19 8.05 +/- 0.59 0.035% * 0.4569% (0.92 0.02 0.02) = 0.000% HB3 GLU- 25 - QG2 ILE 19 9.83 +/- 0.42 0.010% * 0.4939% (1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QG2 ILE 19 13.11 +/- 1.61 0.002% * 0.2802% (0.57 0.02 0.02) = 0.000% HG2 PRO 68 - QG2 ILE 19 13.83 +/- 0.68 0.001% * 0.3594% (0.73 0.02 0.02) = 0.000% QB GLU- 114 - QG2 ILE 19 17.83 +/- 0.70 0.000% * 0.4293% (0.87 0.02 0.02) = 0.000% HB2 LYS+ 111 - QG2 ILE 19 21.23 +/- 0.49 0.000% * 0.4293% (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, 16.64 ppm): 5 chemical-shift based assignments, quality = 0.647, support = 1.5, residual support = 9.81: HG2 GLN 30 - QG2 ILE 19 3.55 +/- 0.36 99.729% * 95.1903% (0.65 1.50 9.81) = 99.998% kept HB3 ASN 28 - QG2 ILE 19 10.33 +/- 0.45 0.189% * 0.8066% (0.41 0.02 0.02) = 0.002% HB3 HIS 122 - QG2 ILE 19 15.10 +/- 0.75 0.020% * 1.7019% (0.87 0.02 0.02) = 0.000% QE LYS+ 121 - QG2 ILE 19 16.42 +/- 2.26 0.017% * 1.9576% (1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - QG2 ILE 19 13.17 +/- 0.50 0.046% * 0.3436% (0.18 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.06 A, kept. Peak 2338 (4.18, 0.69, 16.64 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 5.75, residual support = 176.1: O HA ILE 19 - QG2 ILE 19 2.63 +/- 0.22 99.952% * 99.1432% (0.92 5.75 176.06) = 100.000% kept HA GLU- 25 - QG2 ILE 19 9.87 +/- 0.27 0.042% * 0.3736% (1.00 0.02 0.02) = 0.000% HA SER 82 - QG2 ILE 19 14.82 +/- 0.59 0.004% * 0.2266% (0.61 0.02 0.02) = 0.000% HA CYS 53 - QG2 ILE 19 15.61 +/- 0.52 0.003% * 0.2566% (0.69 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 2339 (8.73, 0.69, 16.64 ppm): 3 chemical-shift based assignments, quality = 0.309, support = 3.67, residual support = 25.3: HN ALA 20 - QG2 ILE 19 2.41 +/- 0.30 99.982% * 97.9026% (0.31 3.67 25.32) = 100.000% kept HN PHE 45 - QG2 ILE 19 10.66 +/- 0.59 0.017% * 1.2557% (0.73 0.02 0.02) = 0.000% HN ALA 110 - QG2 ILE 19 17.57 +/- 0.55 0.001% * 0.8417% (0.49 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 2340 (8.94, 0.69, 16.64 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 5.75, residual support = 176.0: HN ILE 19 - QG2 ILE 19 3.52 +/- 0.21 92.468% * 98.8278% (0.65 5.76 176.06) = 99.958% kept HN LEU 73 - QG2 ILE 19 5.53 +/- 0.69 6.859% * 0.5123% (0.97 0.02 4.46) = 0.038% HN VAL 42 - QG2 ILE 19 8.05 +/- 0.65 0.667% * 0.5123% (0.97 0.02 0.02) = 0.004% HN LYS+ 106 - QG2 ILE 19 17.34 +/- 0.69 0.007% * 0.1476% (0.28 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.04 A, kept. Peak 2341 (0.93, 1.25, 27.25 ppm): 8 chemical-shift based assignments, quality = 0.407, support = 0.0197, residual support = 0.0197: QD2 LEU 67 - HG13 ILE 19 10.96 +/- 2.31 10.187% * 39.2581% (0.69 0.02 0.02) = 43.512% kept QD1 LEU 40 - HG13 ILE 19 11.05 +/- 0.75 7.374% * 23.4959% (0.41 0.02 0.02) = 18.852% kept QD1 LEU 40 - HG LEU 71 7.82 +/- 0.69 50.595% * 3.3680% (0.06 0.02 0.02) = 18.541% kept QD2 LEU 67 - HG LEU 71 9.14 +/- 1.96 26.841% * 5.6275% (0.10 0.02 0.02) = 16.434% kept QG2 ILE 119 - HG13 ILE 19 15.94 +/- 0.86 0.734% * 15.8904% (0.28 0.02 0.02) = 1.268% kept QD1 ILE 103 - HG13 ILE 19 15.78 +/- 1.02 0.859% * 8.8183% (0.15 0.02 0.02) = 0.824% QD1 ILE 103 - HG LEU 71 13.18 +/- 0.71 2.503% * 1.2641% (0.02 0.02 0.02) = 0.344% QG2 ILE 119 - HG LEU 71 15.25 +/- 1.04 0.908% * 2.2778% (0.04 0.02 0.02) = 0.225% Distance limit 2.92 A violated in 20 structures by 3.93 A, eliminated. Peak unassigned. Peak 2342 (8.94, 1.25, 27.25 ppm): 8 chemical-shift based assignments, quality = 0.647, support = 6.07, residual support = 176.0: HN ILE 19 - HG13 ILE 19 3.48 +/- 0.24 91.119% * 98.6836% (0.65 6.07 176.06) = 99.986% kept HN LEU 73 - HG13 ILE 19 7.20 +/- 0.65 1.484% * 0.4854% (0.97 0.02 4.46) = 0.008% HN VAL 42 - HG13 ILE 19 9.41 +/- 0.93 0.313% * 0.4854% (0.97 0.02 0.02) = 0.002% HN ILE 19 - HG LEU 71 6.90 +/- 1.18 3.252% * 0.0466% (0.09 0.02 0.02) = 0.002% HN VAL 42 - HG LEU 71 6.82 +/- 0.59 2.003% * 0.0696% (0.14 0.02 2.29) = 0.002% HN LEU 73 - HG LEU 71 7.35 +/- 1.08 1.823% * 0.0696% (0.14 0.02 0.02) = 0.001% HN LYS+ 106 - HG13 ILE 19 21.25 +/- 0.75 0.002% * 0.1398% (0.28 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 71 18.95 +/- 0.49 0.004% * 0.0200% (0.04 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.05 A, kept. Peak 2343 (6.66, 0.69, 16.64 ppm): 3 chemical-shift based assignments, quality = 0.411, support = 2.13, residual support = 9.81: HE22 GLN 30 - QG2 ILE 19 3.02 +/- 0.49 99.827% * 97.3475% (0.41 2.13 9.81) = 99.999% kept QE PHE 45 - QG2 ILE 19 9.19 +/- 0.59 0.158% * 0.4390% (0.20 0.02 0.02) = 0.001% HD22 ASN 69 - QG2 ILE 19 13.68 +/- 0.77 0.016% * 2.2135% (1.00 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.02 A, kept. Peak 2344 (7.18, 0.69, 16.64 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 1.5, residual support = 9.81: HE21 GLN 30 - QG2 ILE 19 2.34 +/- 0.58 99.934% * 96.5700% (1.00 1.50 9.81) = 99.999% kept HD1 TRP 27 - QG2 ILE 19 9.36 +/- 0.48 0.054% * 1.1194% (0.87 0.02 0.02) = 0.001% QD PHE 59 - QG2 ILE 19 12.39 +/- 0.48 0.012% * 1.1194% (0.87 0.02 0.02) = 0.000% HH2 TRP 49 - QG2 ILE 19 21.01 +/- 0.58 0.000% * 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 = 1.27, residual support = 9.81: HE22 GLN 30 - QD1 ILE 19 4.15 +/- 0.14 99.901% * 89.8736% (0.25 1.27 9.81) = 99.997% kept HN VAL 83 - QD1 ILE 19 14.03 +/- 0.69 0.072% * 1.9311% (0.34 0.02 0.02) = 0.002% HN CYS 50 - QD1 ILE 19 17.96 +/- 0.41 0.016% * 4.5331% (0.80 0.02 0.02) = 0.001% HN TRP 49 - QD1 ILE 19 18.85 +/- 0.37 0.012% * 3.6622% (0.65 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.16 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 18.32 +/- 0.92 100.000% *100.0000% (0.80 0.02 0.02) = 100.000% kept Distance limit 3.82 A violated in 20 structures by 14.50 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 = 25.3: HA ILE 19 - QB ALA 20 3.83 +/- 0.04 99.785% * 98.7253% (0.92 3.85 25.32) = 99.999% kept HA GLU- 25 - QB ALA 20 12.07 +/- 0.14 0.102% * 0.5558% (1.00 0.02 0.02) = 0.001% HA CYS 53 - QB ALA 20 12.74 +/- 0.56 0.077% * 0.3818% (0.69 0.02 0.02) = 0.000% HA SER 82 - QB ALA 20 14.45 +/- 0.55 0.036% * 0.3371% (0.61 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.08 A, kept. Peak 2348 (2.80, 1.14, 19.25 ppm): 5 chemical-shift based assignments, quality = 0.889, support = 0.0199, residual support = 8.18: QE LYS+ 74 - QB ALA 20 3.82 +/- 0.17 97.585% * 25.4326% (0.90 0.02 8.30) = 98.501% kept HB2 PHE 72 - QB ALA 20 7.70 +/- 0.32 1.585% * 16.0552% (0.57 0.02 0.02) = 1.010% kept QB CYS 50 - QB ALA 20 9.83 +/- 0.37 0.368% * 26.1780% (0.92 0.02 0.02) = 0.382% HB3 ASP- 78 - QB ALA 20 9.70 +/- 0.65 0.444% * 4.9664% (0.18 0.02 0.02) = 0.088% HB3 ASN 69 - QB ALA 20 16.16 +/- 0.33 0.018% * 27.3678% (0.97 0.02 0.02) = 0.019% Distance limit 3.50 A violated in 1 structures by 0.31 A, kept. Peak 2349 (7.35, 1.14, 19.25 ppm): 7 chemical-shift based assignments, quality = 0.914, support = 2.11, residual support = 5.25: HD2 HIS 22 - QB ALA 20 3.43 +/- 0.42 97.076% * 71.6023% (0.92 2.13 5.30) = 99.048% kept HN THR 23 - QB ALA 20 6.53 +/- 0.17 2.546% * 26.1703% (0.53 1.36 0.02) = 0.950% QE PHE 95 - QB ALA 20 9.52 +/- 0.73 0.280% * 0.3549% (0.49 0.02 0.02) = 0.001% HN LEU 67 - QB ALA 20 12.87 +/- 0.40 0.042% * 0.6539% (0.90 0.02 0.02) = 0.000% HD1 TRP 49 - QB ALA 20 13.47 +/- 0.91 0.032% * 0.7226% (0.99 0.02 0.02) = 0.000% HD21 ASN 35 - QB ALA 20 16.51 +/- 0.83 0.010% * 0.3836% (0.53 0.02 0.02) = 0.000% QD PHE 55 - QB ALA 20 15.50 +/- 0.66 0.013% * 0.1125% (0.15 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 2350 (7.93, 1.14, 19.25 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 3.76, residual support = 15.5: HN CYS 21 - QB ALA 20 3.55 +/- 0.02 99.906% * 99.0987% (0.95 3.76 15.45) = 100.000% kept HN LYS+ 33 - QB ALA 20 12.67 +/- 0.22 0.049% * 0.3382% (0.61 0.02 0.02) = 0.000% HN ILE 89 - QB ALA 20 14.14 +/- 0.70 0.026% * 0.1721% (0.31 0.02 0.02) = 0.000% HN ILE 119 - QB ALA 20 17.45 +/- 0.74 0.007% * 0.2933% (0.53 0.02 0.02) = 0.000% HN SER 37 - QB ALA 20 16.10 +/- 0.34 0.012% * 0.0976% (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 = 3.73, residual support = 15.2: O HN ALA 20 - QB ALA 20 2.18 +/- 0.09 99.979% * 97.9370% (0.31 3.73 15.22) = 100.000% kept HN PHE 45 - QB ALA 20 9.22 +/- 0.59 0.020% * 1.2351% (0.73 0.02 0.02) = 0.000% HN ALA 110 - QB ALA 20 15.71 +/- 0.67 0.001% * 0.8279% (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 = 0.501, support = 0.0192, residual support = 0.0192: HB VAL 41 - HB2 CYS 21 10.06 +/- 0.61 33.153% * 9.0526% (0.65 0.02 0.02) = 47.742% kept QB LYS+ 33 - HB2 CYS 21 9.85 +/- 0.51 37.063% * 4.7734% (0.34 0.02 0.02) = 28.143% kept HG12 ILE 103 - HB2 CYS 21 14.32 +/- 0.74 4.035% * 11.2053% (0.80 0.02 0.02) = 7.193% kept QB LYS+ 81 - HB2 CYS 21 11.89 +/- 0.41 12.194% * 3.1155% (0.22 0.02 0.02) = 6.043% kept HB3 GLN 90 - HB2 CYS 21 15.07 +/- 1.32 3.201% * 3.8908% (0.28 0.02 0.02) = 1.981% kept HB ILE 103 - HB2 CYS 21 16.85 +/- 0.77 1.521% * 7.3624% (0.53 0.02 0.02) = 1.781% kept QB LYS+ 106 - HB2 CYS 21 14.48 +/- 0.59 3.746% * 2.7693% (0.20 0.02 0.02) = 1.650% kept QB LYS+ 66 - HB2 CYS 21 16.63 +/- 0.35 1.617% * 6.2738% (0.45 0.02 0.02) = 1.614% kept HB3 ASP- 105 - HB2 CYS 21 18.55 +/- 0.43 0.829% * 6.2738% (0.45 0.02 0.02) = 0.827% HB3 PRO 52 - HB2 CYS 21 21.26 +/- 0.53 0.372% * 13.7167% (0.98 0.02 0.02) = 0.813% HG3 PRO 68 - HB2 CYS 21 19.74 +/- 0.67 0.598% * 7.9226% (0.57 0.02 0.02) = 0.753% HG2 PRO 93 - HB2 CYS 21 17.96 +/- 0.47 1.013% * 3.1155% (0.22 0.02 0.02) = 0.502% HG LEU 123 - HB2 CYS 21 23.27 +/- 0.88 0.223% * 13.7167% (0.98 0.02 0.02) = 0.487% HG2 ARG+ 54 - HB2 CYS 21 20.83 +/- 0.97 0.435% * 6.8115% (0.49 0.02 0.02) = 0.471% Distance limit 3.60 A violated in 20 structures by 4.77 A, eliminated. Peak unassigned. Peak 2353 (0.57, 3.08, 28.30 ppm): 9 chemical-shift based assignments, quality = 0.799, support = 1.5, residual support = 6.87: QD1 LEU 73 - HB2 CYS 21 3.56 +/- 0.20 68.479% * 94.3053% (0.80 1.50 6.89) = 99.775% kept QD2 LEU 80 - HB2 CYS 21 5.31 +/- 0.88 10.778% * 0.6456% (0.41 0.02 0.02) = 0.108% QD1 LEU 80 - HB2 CYS 21 5.26 +/- 1.52 19.200% * 0.3496% (0.22 0.02 0.02) = 0.104% QG2 VAL 41 - HB2 CYS 21 7.15 +/- 0.27 1.076% * 0.5894% (0.38 0.02 0.02) = 0.010% QD2 LEU 98 - HB2 CYS 21 8.64 +/- 0.61 0.363% * 0.3496% (0.22 0.02 0.02) = 0.002% QD1 LEU 63 - HB2 CYS 21 11.57 +/- 0.51 0.060% * 1.2574% (0.80 0.02 0.02) = 0.001% QD2 LEU 63 - HB2 CYS 21 13.13 +/- 0.87 0.030% * 1.4496% (0.92 0.02 0.02) = 0.001% QD2 LEU 115 - HB2 CYS 21 17.35 +/- 0.59 0.005% * 0.7040% (0.45 0.02 0.02) = 0.000% QD1 LEU 104 - HB2 CYS 21 15.76 +/- 0.89 0.009% * 0.3496% (0.22 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.06 A, kept. Peak 2354 (4.60, 3.08, 28.30 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 2.75, residual support = 28.9: O T HA CYS 21 - HB2 CYS 21 2.96 +/- 0.09 99.992% * 99.6850% (0.92 10.00 2.75 28.88) = 100.000% kept HA LYS+ 102 - HB2 CYS 21 17.25 +/- 0.74 0.003% * 0.1058% (0.98 1.00 0.02 0.02) = 0.000% HA CYS 50 - HB2 CYS 21 16.62 +/- 0.36 0.003% * 0.0611% (0.57 1.00 0.02 0.02) = 0.000% HA TRP 49 - HB2 CYS 21 19.61 +/- 0.46 0.001% * 0.0825% (0.76 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HB2 CYS 21 20.34 +/- 0.47 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 = 0.782, support = 3.0, residual support = 5.54: HD2 HIS 22 - HB2 CYS 21 4.90 +/- 0.54 39.268% * 72.6933% (0.92 3.46 6.35) = 64.574% kept HN THR 23 - HB2 CYS 21 4.48 +/- 0.20 60.421% * 25.9169% (0.53 2.17 4.06) = 35.424% kept QE PHE 95 - HB2 CYS 21 11.76 +/- 0.71 0.191% * 0.2214% (0.49 0.02 0.02) = 0.001% HD21 ASN 35 - HB2 CYS 21 14.05 +/- 0.98 0.071% * 0.2393% (0.53 0.02 0.02) = 0.000% HN LEU 67 - HB2 CYS 21 16.23 +/- 0.33 0.026% * 0.4080% (0.90 0.02 0.02) = 0.000% HD1 TRP 49 - HB2 CYS 21 17.87 +/- 1.21 0.016% * 0.4509% (0.99 0.02 0.02) = 0.000% QD PHE 55 - HB2 CYS 21 20.19 +/- 0.59 0.007% * 0.0702% (0.15 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.13 A, kept. Peak 2356 (7.93, 3.08, 28.30 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 3.43, residual support = 28.9: O HN CYS 21 - HB2 CYS 21 2.34 +/- 0.17 99.981% * 99.0148% (0.95 3.43 28.88) = 100.000% kept HN LYS+ 33 - HB2 CYS 21 10.49 +/- 0.30 0.014% * 0.3697% (0.61 0.02 0.02) = 0.000% HN ILE 89 - HB2 CYS 21 13.28 +/- 0.51 0.004% * 0.1881% (0.31 0.02 0.02) = 0.000% HN SER 37 - HB2 CYS 21 15.19 +/- 0.35 0.001% * 0.1067% (0.18 0.02 0.02) = 0.000% HN ILE 119 - HB2 CYS 21 20.56 +/- 0.47 0.000% * 0.3207% (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 = 0.318, support = 0.0194, residual support = 0.0194: QB LYS+ 33 - HB3 CYS 21 9.42 +/- 0.67 51.201% * 4.7734% (0.23 0.02 0.02) = 42.103% kept HB VAL 41 - HB3 CYS 21 10.75 +/- 0.73 23.697% * 9.0526% (0.44 0.02 0.02) = 36.955% kept QB LYS+ 81 - HB3 CYS 21 12.00 +/- 0.51 12.456% * 3.1155% (0.15 0.02 0.02) = 6.685% kept HG12 ILE 103 - HB3 CYS 21 15.25 +/- 0.74 2.957% * 11.2053% (0.55 0.02 0.02) = 5.708% kept HB3 GLN 90 - HB3 CYS 21 15.93 +/- 1.50 2.513% * 3.8908% (0.19 0.02 0.02) = 1.685% kept HB ILE 103 - HB3 CYS 21 17.75 +/- 0.84 1.197% * 7.3624% (0.36 0.02 0.02) = 1.519% kept QB LYS+ 66 - HB3 CYS 21 17.85 +/- 0.31 1.116% * 6.2738% (0.31 0.02 0.02) = 1.207% kept QB LYS+ 106 - HB3 CYS 21 15.71 +/- 0.60 2.445% * 2.7693% (0.14 0.02 0.02) = 1.167% kept HG3 PRO 68 - HB3 CYS 21 20.69 +/- 0.67 0.478% * 7.9226% (0.39 0.02 0.02) = 0.653% HB3 ASP- 105 - HB3 CYS 21 19.93 +/- 0.45 0.572% * 6.2738% (0.31 0.02 0.02) = 0.618% HB3 PRO 52 - HB3 CYS 21 22.79 +/- 0.51 0.260% * 13.7167% (0.67 0.02 0.02) = 0.614% HG LEU 123 - HB3 CYS 21 24.73 +/- 0.90 0.165% * 13.7167% (0.67 0.02 0.02) = 0.389% HG2 ARG+ 54 - HB3 CYS 21 22.32 +/- 0.98 0.301% * 6.8115% (0.33 0.02 0.02) = 0.353% HG2 PRO 93 - HB3 CYS 21 19.56 +/- 0.46 0.642% * 3.1155% (0.15 0.02 0.02) = 0.345% Distance limit 3.69 A violated in 20 structures by 4.74 A, eliminated. Peak unassigned. Peak 2359 (1.49, 2.60, 28.30 ppm): 8 chemical-shift based assignments, quality = 0.596, support = 2.0, residual support = 2.74: QG2 THR 26 - HB3 CYS 21 2.13 +/- 0.32 99.926% * 95.4718% (0.60 2.00 2.74) = 99.999% kept HB2 LYS+ 74 - HB3 CYS 21 7.67 +/- 0.54 0.071% * 1.0982% (0.69 0.02 10.20) = 0.001% HG2 LYS+ 65 - HB3 CYS 21 16.91 +/- 1.06 0.001% * 0.8813% (0.55 0.02 0.02) = 0.000% HB3 LEU 40 - HB3 CYS 21 16.41 +/- 0.57 0.001% * 0.6231% (0.39 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB3 CYS 21 22.45 +/- 1.94 0.000% * 0.7992% (0.50 0.02 0.02) = 0.000% QD LYS+ 66 - HB3 CYS 21 19.61 +/- 0.88 0.000% * 0.3754% (0.23 0.02 0.02) = 0.000% QB ALA 120 - HB3 CYS 21 22.03 +/- 0.37 0.000% * 0.3754% (0.23 0.02 0.02) = 0.000% HG LEU 115 - HB3 CYS 21 22.61 +/- 1.26 0.000% * 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 = 0.547, support = 1.49, residual support = 6.85: QD1 LEU 73 - HB3 CYS 21 3.95 +/- 0.11 50.495% * 94.3053% (0.55 1.50 6.89) = 99.488% kept QD2 LEU 80 - HB3 CYS 21 4.92 +/- 0.92 23.401% * 0.6456% (0.28 0.02 0.02) = 0.316% QD1 LEU 80 - HB3 CYS 21 5.10 +/- 1.40 24.844% * 0.3496% (0.15 0.02 0.02) = 0.181% QG2 VAL 41 - HB3 CYS 21 7.80 +/- 0.25 0.879% * 0.5894% (0.26 0.02 0.02) = 0.011% QD2 LEU 98 - HB3 CYS 21 9.34 +/- 0.54 0.301% * 0.3496% (0.15 0.02 0.02) = 0.002% QD1 LEU 63 - HB3 CYS 21 12.91 +/- 0.48 0.041% * 1.2574% (0.55 0.02 0.02) = 0.001% QD2 LEU 63 - HB3 CYS 21 14.39 +/- 0.88 0.023% * 1.4496% (0.63 0.02 0.02) = 0.001% QD1 LEU 104 - HB3 CYS 21 16.63 +/- 0.88 0.009% * 0.3496% (0.15 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 CYS 21 18.76 +/- 0.60 0.004% * 0.7040% (0.31 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.19 A, kept. Peak 2361 (7.93, 2.60, 28.30 ppm): 5 chemical-shift based assignments, quality = 0.65, support = 3.35, residual support = 28.9: O HN CYS 21 - HB3 CYS 21 3.50 +/- 0.17 99.754% * 98.9901% (0.65 3.35 28.88) = 99.999% kept HN LYS+ 33 - HB3 CYS 21 9.92 +/- 0.34 0.203% * 0.3790% (0.42 0.02 0.02) = 0.001% HN ILE 89 - HB3 CYS 21 14.22 +/- 0.63 0.025% * 0.1928% (0.21 0.02 0.02) = 0.000% HN SER 37 - HB3 CYS 21 15.03 +/- 0.42 0.017% * 0.1094% (0.12 0.02 0.02) = 0.000% HN ILE 119 - HB3 CYS 21 22.16 +/- 0.45 0.002% * 0.3287% (0.36 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.01 A, kept. Peak 2362 (7.74, 2.60, 28.30 ppm): 8 chemical-shift based assignments, quality = 0.525, support = 0.75, residual support = 1.5: HN TRP 27 - HB3 CYS 21 3.87 +/- 0.18 99.631% * 88.5696% (0.52 0.75 1.50) = 99.991% kept HD1 TRP 87 - HB3 CYS 21 11.01 +/- 0.58 0.201% * 2.8533% (0.63 0.02 0.02) = 0.006% HN GLU- 36 - HB3 CYS 21 14.00 +/- 0.32 0.048% * 1.7499% (0.39 0.02 0.02) = 0.001% HN THR 39 - HB3 CYS 21 15.51 +/- 0.34 0.026% * 2.9239% (0.65 0.02 0.02) = 0.001% HN ALA 61 - HB3 CYS 21 15.75 +/- 0.33 0.023% * 1.0543% (0.23 0.02 0.02) = 0.000% HN ALA 91 - HB3 CYS 21 16.91 +/- 0.87 0.015% * 1.2707% (0.28 0.02 0.02) = 0.000% HE3 TRP 87 - HB3 CYS 21 14.18 +/- 0.57 0.044% * 0.4183% (0.09 0.02 0.02) = 0.000% HN LYS+ 102 - HB3 CYS 21 17.42 +/- 1.04 0.013% * 1.1600% (0.26 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.04 A, kept. Peak 2363 (7.35, 2.60, 28.30 ppm): 7 chemical-shift based assignments, quality = 0.437, support = 2.53, residual support = 4.7: HN THR 23 - HB3 CYS 21 3.50 +/- 0.42 90.709% * 20.5273% (0.36 1.91 4.06) = 72.104% kept HD2 HIS 22 - HB3 CYS 21 5.27 +/- 0.31 9.209% * 78.2242% (0.63 4.15 6.35) = 27.896% kept HD21 ASN 35 - HB3 CYS 21 13.73 +/- 0.96 0.033% * 0.2150% (0.36 0.02 0.02) = 0.000% QE PHE 95 - HB3 CYS 21 13.35 +/- 0.70 0.035% * 0.1989% (0.33 0.02 0.02) = 0.000% HN LEU 67 - HB3 CYS 21 17.47 +/- 0.32 0.007% * 0.3665% (0.62 0.02 0.02) = 0.000% HD1 TRP 49 - HB3 CYS 21 19.10 +/- 1.20 0.004% * 0.4050% (0.68 0.02 0.02) = 0.000% QD PHE 55 - HB3 CYS 21 21.69 +/- 0.57 0.002% * 0.0631% (0.11 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 2364 (4.60, 2.60, 28.30 ppm): 5 chemical-shift based assignments, quality = 0.634, support = 2.48, residual support = 28.9: O T HA CYS 21 - HB3 CYS 21 2.39 +/- 0.14 99.998% * 99.6850% (0.63 10.00 2.48 28.88) = 100.000% kept HA LYS+ 102 - HB3 CYS 21 17.87 +/- 0.78 0.001% * 0.1058% (0.67 1.00 0.02 0.02) = 0.000% HA CYS 50 - HB3 CYS 21 18.01 +/- 0.38 0.001% * 0.0611% (0.39 1.00 0.02 0.02) = 0.000% HA TRP 49 - HB3 CYS 21 20.73 +/- 0.54 0.000% * 0.0825% (0.52 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HB3 CYS 21 21.87 +/- 0.50 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 = 0.648, support = 3.23, residual support = 30.6: O HD2 HIS 22 - HB2 HIS 22 3.78 +/- 0.14 74.239% * 45.8970% (0.74 2.50 33.55) = 71.471% kept HN THR 23 - HB2 HIS 22 4.52 +/- 0.08 25.716% * 52.8878% (0.42 5.05 23.10) = 28.528% kept HD1 TRP 49 - HB2 HIS 22 15.86 +/- 1.36 0.015% * 0.3942% (0.79 0.02 0.02) = 0.000% QE PHE 95 - HB2 HIS 22 14.84 +/- 1.14 0.022% * 0.1936% (0.39 0.02 0.02) = 0.000% HN LEU 67 - HB2 HIS 22 21.74 +/- 0.55 0.002% * 0.3567% (0.72 0.02 0.02) = 0.000% HD21 ASN 35 - HB2 HIS 22 20.33 +/- 0.93 0.003% * 0.2093% (0.42 0.02 0.02) = 0.000% QD PHE 55 - HB2 HIS 22 21.70 +/- 0.73 0.002% * 0.0614% (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 = 0.844, support = 3.45, residual support = 32.2: O HD2 HIS 22 - HB3 HIS 22 3.57 +/- 0.33 68.789% * 73.9027% (0.95 3.12 33.55) = 86.752% kept HN THR 23 - HB3 HIS 22 4.11 +/- 0.19 31.187% * 24.8938% (0.18 5.67 23.10) = 13.248% kept HD1 TRP 49 - HB3 HIS 22 17.18 +/- 1.29 0.006% * 0.4190% (0.84 0.02 0.02) = 0.000% HD21 ASN 35 - HB3 HIS 22 19.73 +/- 0.92 0.003% * 0.4630% (0.92 0.02 0.02) = 0.000% QE PHE 95 - HB3 HIS 22 15.23 +/- 1.04 0.014% * 0.0774% (0.15 0.02 0.02) = 0.000% HN LEU 67 - HB3 HIS 22 21.16 +/- 0.45 0.002% * 0.2441% (0.49 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 2367 (1.30, 3.24, 29.58 ppm): 5 chemical-shift based assignments, quality = 0.341, support = 3.34, residual support = 23.1: QG2 THR 23 - HB3 HIS 22 3.63 +/- 0.20 99.756% * 96.0088% (0.34 3.34 23.10) = 99.996% kept QG2 THR 77 - HB3 HIS 22 10.42 +/- 0.86 0.231% * 1.6687% (0.99 0.02 0.02) = 0.004% QB ALA 88 - HB3 HIS 22 17.07 +/- 0.83 0.011% * 1.2226% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB3 HIS 22 24.60 +/- 0.43 0.001% * 0.6319% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB3 HIS 22 24.90 +/- 0.72 0.001% * 0.4681% (0.28 0.02 0.02) = 0.000% Distance limit 3.78 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 3.73 +/- 0.35 98.121% * 98.4514% (0.38 3.20 12.68) = 99.970% kept QD PHE 95 - HB THR 46 7.44 +/- 0.45 1.879% * 1.5486% (0.95 0.02 0.02) = 0.030% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 2369 (8.47, 3.44, 70.99 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 3.25, residual support = 34.5: O HN THR 46 - HB THR 46 3.14 +/- 0.16 99.686% * 97.9705% (0.87 3.25 34.52) = 99.998% kept HN LYS+ 74 - HB THR 46 8.96 +/- 0.51 0.187% * 0.6814% (0.98 0.02 0.02) = 0.001% HN MET 92 - HB THR 46 9.99 +/- 0.70 0.119% * 0.4775% (0.69 0.02 0.02) = 0.001% HN LYS+ 112 - HB THR 46 15.32 +/- 0.41 0.008% * 0.3657% (0.53 0.02 0.02) = 0.000% HN MET 11 - HB THR 46 30.78 +/- 1.17 0.000% * 0.5048% (0.73 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.01 A, kept. Peak 2370 (1.31, 3.50, 29.58 ppm): 8 chemical-shift based assignments, quality = 0.32, support = 0.0196, residual support = 0.0196: HB3 LEU 80 - HB2 HIS 22 6.21 +/- 1.25 88.441% * 4.0306% (0.20 1.00 0.02 0.02) = 70.547% kept QG2 THR 77 - HB2 HIS 22 9.33 +/- 1.00 10.338% * 12.9434% (0.64 1.00 0.02 0.02) = 26.481% kept QB ALA 88 - HB2 HIS 22 16.14 +/- 1.05 0.364% * 16.1643% (0.80 1.00 0.02 0.02) = 1.166% kept T HB2 LEU 63 - HB2 HIS 22 18.79 +/- 0.91 0.159% * 28.3087% (0.14 10.00 0.02 0.02) = 0.893% HB2 LEU 31 - HB2 HIS 22 15.05 +/- 0.36 0.622% * 6.0667% (0.30 1.00 0.02 0.02) = 0.746% HG2 LYS+ 38 - HB2 HIS 22 25.42 +/- 0.51 0.028% * 13.5016% (0.67 1.00 0.02 0.02) = 0.074% HG2 LYS+ 99 - HB2 HIS 22 25.36 +/- 0.80 0.027% * 11.7377% (0.58 1.00 0.02 0.02) = 0.062% HG2 LYS+ 111 - HB2 HIS 22 26.06 +/- 1.14 0.021% * 7.2470% (0.36 1.00 0.02 0.02) = 0.031% Distance limit 3.84 A violated in 18 structures by 2.26 A, eliminated. Peak unassigned. Peak 2372 (7.93, 4.63, 51.23 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 2.95, residual support = 15.5: O HN CYS 21 - HA ALA 20 2.22 +/- 0.01 99.996% * 98.8566% (0.95 2.95 15.45) = 100.000% kept HN LYS+ 33 - HA ALA 20 13.48 +/- 0.29 0.002% * 0.4291% (0.61 0.02 0.02) = 0.000% HN ILE 89 - HA ALA 20 15.31 +/- 0.57 0.001% * 0.2183% (0.31 0.02 0.02) = 0.000% HN ILE 119 - HA ALA 20 19.43 +/- 0.68 0.000% * 0.3722% (0.53 0.02 0.02) = 0.000% HN SER 37 - HA ALA 20 17.50 +/- 0.44 0.000% * 0.1239% (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 7.78 +/- 0.31 100.000% *100.0000% (0.53 0.02 0.02) = 100.000% kept Distance limit 3.11 A violated in 20 structures by 4.67 A, eliminated. Peak unassigned. Peak 2374 (2.40, 4.68, 56.96 ppm): 5 chemical-shift based assignments, quality = 0.57, support = 0.0199, residual support = 0.0199: QG GLU- 79 - HA HIS 22 3.75 +/- 0.86 99.167% * 18.5628% (0.57 0.02 0.02) = 99.333% kept HB3 PHE 45 - HA HIS 22 9.61 +/- 0.67 0.759% * 13.7211% (0.42 0.02 0.02) = 0.562% QG GLN 32 - HA HIS 22 14.81 +/- 1.00 0.057% * 27.4474% (0.85 0.02 0.02) = 0.084% HB VAL 107 - HA HIS 22 19.05 +/- 0.78 0.012% * 26.5475% (0.82 0.02 0.02) = 0.017% QE LYS+ 112 - HA HIS 22 21.68 +/- 0.66 0.005% * 13.7211% (0.42 0.02 0.02) = 0.004% Distance limit 3.22 A violated in 10 structures by 0.71 A, eliminated. Peak unassigned. Peak 2375 (1.67, 4.68, 56.96 ppm): 12 chemical-shift based assignments, quality = 0.441, support = 0.0198, residual support = 0.0198: T HB2 LEU 73 - HA HIS 22 8.50 +/- 0.80 25.376% * 28.4146% (0.26 10.00 0.02 0.02) = 59.567% kept HB VAL 83 - HA HIS 22 7.50 +/- 0.99 54.628% * 8.1833% (0.76 1.00 0.02 0.02) = 36.930% kept HD2 LYS+ 74 - HA HIS 22 9.02 +/- 0.59 18.418% * 1.7898% (0.17 1.00 0.02 0.02) = 2.723% kept HG3 PRO 93 - HA HIS 22 17.70 +/- 0.66 0.312% * 8.5362% (0.79 1.00 0.02 0.02) = 0.220% QD LYS+ 65 - HA HIS 22 17.70 +/- 0.81 0.332% * 7.4210% (0.69 1.00 0.02 0.02) = 0.204% HB3 MET 92 - HA HIS 22 17.79 +/- 1.08 0.335% * 4.2014% (0.39 1.00 0.02 0.02) = 0.116% QD LYS+ 102 - HA HIS 22 21.29 +/- 1.44 0.112% * 9.8627% (0.91 1.00 0.02 0.02) = 0.092% QD LYS+ 38 - HA HIS 22 22.69 +/- 0.49 0.071% * 9.4340% (0.87 1.00 0.02 0.02) = 0.055% QD LYS+ 106 - HA HIS 22 17.66 +/- 1.71 0.324% * 1.5768% (0.15 1.00 0.02 0.02) = 0.042% HB2 LYS+ 121 - HA HIS 22 24.78 +/- 0.76 0.042% * 7.0200% (0.65 1.00 0.02 0.02) = 0.024% HB2 LEU 123 - HA HIS 22 27.89 +/- 0.98 0.022% * 8.1833% (0.76 1.00 0.02 0.02) = 0.015% HD2 LYS+ 111 - HA HIS 22 26.42 +/- 0.78 0.028% * 5.3768% (0.50 1.00 0.02 0.02) = 0.012% Distance limit 3.37 A violated in 20 structures by 3.33 A, eliminated. Peak unassigned. Peak 2376 (8.91, 4.68, 56.96 ppm): 2 chemical-shift based assignments, quality = 0.385, support = 0.0198, residual support = 0.0198: HN ILE 19 - HA HIS 22 10.85 +/- 0.21 97.948% * 67.5049% (0.39 0.02 0.02) = 99.002% kept HN LEU 40 - HA HIS 22 20.69 +/- 0.48 2.052% * 32.4951% (0.19 0.02 0.02) = 0.998% Distance limit 3.51 A violated in 20 structures by 7.35 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 2.30 +/- 0.05 100.000% *100.0000% (0.64 5.06 25.34) = 100.000% kept Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 2379 (9.23, 4.81, 72.92 ppm): 1 chemical-shift based assignment, quality = 0.487, support = 5.39, residual support = 25.3: HN VAL 24 - HB THR 23 3.08 +/- 0.19 100.000% *100.0000% (0.49 5.39 25.34) = 100.000% kept Distance limit 3.36 A violated in 0 structures by 0.01 A, kept. Peak 2380 (7.35, 1.28, 21.81 ppm): 24 chemical-shift based assignments, quality = 0.727, support = 4.74, residual support = 19.4: HN THR 23 - QG2 THR 23 3.49 +/- 0.30 93.030% * 62.8188% (0.73 4.79 19.34) = 97.962% kept HD2 HIS 22 - QG2 THR 23 6.12 +/- 0.33 3.433% * 35.3657% (0.76 2.56 23.10) = 2.035% kept HD1 TRP 49 - QB ALA 91 7.75 +/- 1.31 1.828% * 0.0341% (0.09 0.02 0.02) = 0.001% HE3 TRP 27 - QG2 THR 23 8.17 +/- 0.47 0.588% * 0.0804% (0.22 0.02 2.47) = 0.001% HN LEU 67 - QG2 THR 39 8.64 +/- 0.53 0.469% * 0.0797% (0.22 0.02 0.02) = 0.001% HD21 ASN 35 - QG2 THR 39 10.23 +/- 0.66 0.182% * 0.0274% (0.08 0.02 0.02) = 0.000% QE PHE 95 - QB ALA 91 10.27 +/- 0.57 0.172% * 0.0261% (0.07 0.02 0.02) = 0.000% QE PHE 95 - QG2 THR 23 15.24 +/- 0.70 0.015% * 0.2482% (0.69 0.02 0.02) = 0.000% HD1 TRP 49 - QG2 THR 23 16.92 +/- 1.04 0.008% * 0.3240% (0.90 0.02 0.02) = 0.000% QE PHE 95 - QG2 THR 39 13.47 +/- 0.36 0.030% * 0.0553% (0.15 0.02 0.02) = 0.000% HD21 ASN 35 - QG2 THR 23 15.55 +/- 0.63 0.013% * 0.1232% (0.34 0.02 0.02) = 0.000% HE3 TRP 27 - QG2 THR 39 11.68 +/- 0.61 0.076% * 0.0179% (0.05 0.02 0.02) = 0.000% HN LEU 67 - QG2 THR 23 20.22 +/- 0.61 0.003% * 0.3581% (0.99 0.02 0.02) = 0.000% QD PHE 55 - QB ALA 91 12.00 +/- 1.10 0.076% * 0.0106% (0.03 0.02 0.02) = 0.000% HD2 HIS 22 - QG2 THR 39 15.89 +/- 0.60 0.012% * 0.0615% (0.17 0.02 0.02) = 0.000% HN THR 23 - QG2 THR 39 15.92 +/- 0.51 0.011% * 0.0584% (0.16 0.02 0.02) = 0.000% HD2 HIS 22 - QB ALA 91 14.93 +/- 1.39 0.019% * 0.0290% (0.08 0.02 0.02) = 0.000% HN THR 23 - QB ALA 91 15.84 +/- 0.53 0.012% * 0.0276% (0.08 0.02 0.02) = 0.000% QD PHE 55 - QG2 THR 23 21.37 +/- 0.49 0.002% * 0.1005% (0.28 0.02 0.02) = 0.000% HE3 TRP 27 - QB ALA 91 15.45 +/- 0.47 0.014% * 0.0085% (0.02 0.02 0.02) = 0.000% HN LEU 67 - QB ALA 91 21.08 +/- 0.58 0.002% * 0.0376% (0.10 0.02 0.02) = 0.000% QD PHE 55 - QG2 THR 39 19.53 +/- 0.59 0.003% * 0.0224% (0.06 0.02 0.02) = 0.000% HD1 TRP 49 - QG2 THR 39 24.09 +/- 0.75 0.001% * 0.0721% (0.20 0.02 0.02) = 0.000% HD21 ASN 35 - QB ALA 91 21.93 +/- 0.70 0.002% * 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 2.78 +/- 0.75 99.892% * 91.0567% (0.34 1.74 10.73) = 99.997% kept HG3 MET 96 - HA VAL 83 10.55 +/- 0.56 0.093% * 3.0733% (1.00 0.02 0.02) = 0.003% HG2 GLU- 29 - HA VAL 83 14.40 +/- 0.62 0.013% * 0.6842% (0.22 0.02 0.02) = 0.000% HG2 GLU- 36 - HA VAL 83 20.13 +/- 0.50 0.002% * 2.8370% (0.92 0.02 0.02) = 0.000% HB3 ASP- 62 - HA VAL 83 22.51 +/- 0.81 0.001% * 2.3487% (0.76 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 2382 (2.93, 3.81, 65.84 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 2.25, residual support = 10.7: T HB2 ASP- 86 - HA VAL 83 2.69 +/- 0.38 99.946% * 99.6258% (0.98 10.00 2.25 10.73) = 100.000% kept HB2 ASN 28 - HA VAL 83 10.62 +/- 0.47 0.037% * 0.0912% (0.90 1.00 0.02 0.66) = 0.000% HB2 ASP- 78 - HA VAL 83 13.01 +/- 0.27 0.010% * 0.0283% (0.28 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HA VAL 83 15.51 +/- 0.81 0.004% * 0.0738% (0.73 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HA VAL 83 16.73 +/- 1.35 0.003% * 0.0814% (0.80 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HA VAL 83 21.96 +/- 1.25 0.000% * 0.0996% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.29 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 = 86.8: O HN VAL 83 - HA VAL 83 2.79 +/- 0.02 99.997% * 98.9851% (0.57 4.74 86.77) = 100.000% kept HN CYS 50 - HA VAL 83 18.09 +/- 0.36 0.001% * 0.7117% (0.97 0.02 0.02) = 0.000% HN TRP 49 - HA VAL 83 18.10 +/- 0.36 0.001% * 0.3032% (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 3.13 +/- 0.16 99.903% * 97.0740% (0.95 2.25 10.73) = 99.999% kept HN GLN 30 - HA VAL 83 11.77 +/- 0.47 0.039% * 0.8941% (0.98 0.02 0.02) = 0.000% HN GLU- 29 - HA VAL 83 11.32 +/- 0.46 0.050% * 0.5164% (0.57 0.02 0.02) = 0.000% HN LYS+ 99 - HA VAL 83 15.82 +/- 0.53 0.006% * 0.4090% (0.45 0.02 0.02) = 0.000% HE1 HIS 122 - HA VAL 83 21.35 +/- 2.66 0.002% * 0.4799% (0.53 0.02 0.02) = 0.000% HN GLU- 14 - HA VAL 83 25.63 +/- 1.21 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 = 11.3: HD1 TRP 87 - HA VAL 83 4.27 +/- 0.12 95.519% * 16.2579% (0.73 0.02 11.46) = 97.075% kept HN TRP 27 - HA VAL 83 9.15 +/- 0.51 1.087% * 21.1793% (0.95 0.02 4.90) = 1.439% kept HE3 TRP 87 - HA VAL 83 7.61 +/- 0.19 3.015% * 6.2250% (0.28 0.02 11.46) = 1.173% kept HN ALA 91 - HA VAL 83 11.26 +/- 0.52 0.300% * 14.4837% (0.65 0.02 0.02) = 0.272% HN THR 39 - HA VAL 83 19.24 +/- 0.50 0.012% * 17.1105% (0.76 0.02 0.02) = 0.013% HN LYS+ 102 - HA VAL 83 16.00 +/- 0.94 0.037% * 4.4308% (0.20 0.02 0.02) = 0.010% HN GLU- 36 - HA VAL 83 17.68 +/- 0.44 0.019% * 7.6371% (0.34 0.02 0.02) = 0.009% HN ALA 61 - HA VAL 83 19.67 +/- 0.58 0.010% * 12.6757% (0.57 0.02 0.02) = 0.008% Distance limit 3.66 A violated in 9 structures by 0.58 A, eliminated. Peak unassigned. Peak 2386 (0.57, 3.77, 66.14 ppm): 9 chemical-shift based assignments, quality = 0.4, support = 2.5, residual support = 12.7: QD2 LEU 80 - HA VAL 24 2.17 +/- 0.45 82.627% * 73.4518% (0.41 2.56 12.68) = 94.304% kept QD1 LEU 80 - HA VAL 24 3.34 +/- 0.89 17.235% * 21.2594% (0.22 1.37 12.68) = 5.693% kept QD1 LEU 73 - HA VAL 24 7.35 +/- 0.33 0.109% * 1.1164% (0.80 0.02 0.02) = 0.002% QG2 VAL 41 - HA VAL 24 10.06 +/- 0.35 0.016% * 0.5232% (0.38 0.02 0.02) = 0.000% QD2 LEU 98 - HA VAL 24 10.40 +/- 0.65 0.012% * 0.3104% (0.22 0.02 0.02) = 0.000% QD1 LEU 63 - HA VAL 24 16.00 +/- 0.48 0.001% * 1.1164% (0.80 0.02 0.02) = 0.000% QD2 LEU 63 - HA VAL 24 17.67 +/- 0.84 0.000% * 1.2870% (0.92 0.02 0.02) = 0.000% QD1 LEU 104 - HA VAL 24 18.40 +/- 0.81 0.000% * 0.3104% (0.22 0.02 0.02) = 0.000% QD2 LEU 115 - HA VAL 24 21.66 +/- 0.65 0.000% * 0.6250% (0.45 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 2.83 +/- 0.26 99.942% * 98.9275% (1.00 10.00 3.97 65.60) = 100.000% kept QB GLN 32 - HA VAL 24 10.08 +/- 0.43 0.056% * 0.0981% (0.99 1.00 0.02 0.02) = 0.000% T HB2 PRO 68 - HA VAL 24 24.80 +/- 0.94 0.000% * 0.8581% (0.87 10.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HA VAL 24 20.88 +/- 0.52 0.001% * 0.0858% (0.87 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - HA VAL 24 22.85 +/- 1.07 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - HA VAL 24 25.71 +/- 0.55 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 = 3.44, residual support = 25.1: T HB3 TRP 27 - HA VAL 24 3.15 +/- 0.13 99.986% * 99.7179% (1.00 10.00 3.44 25.07) = 100.000% kept QE LYS+ 106 - HA VAL 24 17.04 +/- 1.35 0.005% * 0.0647% (0.65 1.00 0.02 0.02) = 0.000% HB2 PHE 97 - HA VAL 24 18.82 +/- 0.41 0.002% * 0.0991% (0.99 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HA VAL 24 17.48 +/- 0.60 0.004% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - HA VAL 24 19.88 +/- 0.41 0.002% * 0.0486% (0.49 1.00 0.02 0.02) = 0.000% QE LYS+ 38 - HA VAL 24 19.94 +/- 0.73 0.002% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 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 2.81 +/- 0.02 100.000% *100.0000% (0.97 4.34 65.60) = 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 = 0.829, support = 5.63, residual support = 32.6: O HN GLU- 25 - HA VAL 24 3.62 +/- 0.01 64.595% * 63.5772% (0.92 5.63 38.68) = 76.242% kept HN ASN 28 - HA VAL 24 4.01 +/- 0.15 35.360% * 36.1913% (0.53 5.62 13.09) = 23.758% kept HN ASP- 44 - HA VAL 24 12.24 +/- 0.51 0.045% * 0.2315% (0.95 0.02 0.02) = 0.000% Distance limit 3.58 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 = 3.12, residual support = 25.1: HN TRP 27 - HA VAL 24 3.29 +/- 0.04 99.816% * 94.7926% (0.45 3.12 25.07) = 99.998% kept HD1 TRP 87 - HA VAL 24 9.72 +/- 0.44 0.159% * 1.3454% (0.99 0.02 0.02) = 0.002% HN GLU- 36 - HA VAL 24 15.60 +/- 0.21 0.009% * 1.1775% (0.87 0.02 0.02) = 0.000% HN THR 39 - HA VAL 24 18.27 +/- 0.22 0.003% * 1.3306% (0.98 0.02 0.02) = 0.000% HN LYS+ 102 - HA VAL 24 18.23 +/- 1.11 0.004% * 0.9324% (0.69 0.02 0.02) = 0.000% HN ALA 91 - HA VAL 24 16.09 +/- 0.63 0.008% * 0.2377% (0.18 0.02 0.02) = 0.000% HN ALA 61 - HA VAL 24 20.35 +/- 0.51 0.002% * 0.1837% (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 = 3.37, residual support = 65.6: O T QG1 VAL 24 - HB VAL 24 2.12 +/- 0.02 99.990% * 98.9402% (0.98 10.00 3.37 65.60) = 100.000% kept HB3 LEU 31 - HB VAL 24 11.89 +/- 0.28 0.003% * 0.0571% (0.57 1.00 0.02 0.02) = 0.000% QB ALA 20 - HB VAL 24 11.78 +/- 0.26 0.003% * 0.0137% (0.14 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HB2 PRO 68 14.15 +/- 0.90 0.001% * 0.0314% (0.31 1.00 0.02 0.02) = 0.000% T QG1 VAL 24 - HB2 PRO 68 23.07 +/- 0.84 0.000% * 0.5853% (0.58 10.00 0.02 0.02) = 0.000% QG1 VAL 107 - HB2 PRO 68 16.37 +/- 0.83 0.001% * 0.0434% (0.43 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HB VAL 24 20.84 +/- 0.59 0.000% * 0.0733% (0.73 1.00 0.02 0.02) = 0.000% QB ALA 20 - HB2 PRO 68 15.15 +/- 1.51 0.001% * 0.0081% (0.08 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HB2 PRO 68 19.05 +/- 0.67 0.000% * 0.0338% (0.33 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB2 PRO 68 23.39 +/- 2.12 0.000% * 0.0597% (0.59 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HB VAL 24 26.62 +/- 1.28 0.000% * 0.0531% (0.53 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB VAL 24 31.99 +/- 1.05 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 99.996% * 97.9930% (1.00 3.46 65.60) = 100.000% kept HG LEU 63 - HB2 PRO 68 12.60 +/- 1.02 0.003% * 0.3293% (0.58 0.02 0.02) = 0.000% QG1 VAL 107 - HB2 PRO 68 16.37 +/- 0.83 0.001% * 0.0748% (0.13 0.02 0.02) = 0.000% HG LEU 63 - HB VAL 24 23.69 +/- 0.95 0.000% * 0.5566% (0.98 0.02 0.02) = 0.000% QG2 VAL 24 - HB2 PRO 68 22.38 +/- 0.74 0.000% * 0.3352% (0.59 0.02 0.02) = 0.000% QG1 VAL 107 - HB VAL 24 20.84 +/- 0.59 0.000% * 0.1264% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB2 PRO 68 23.79 +/- 0.80 0.000% * 0.2173% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB VAL 24 30.63 +/- 1.42 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 = 0.809, support = 2.4, residual support = 11.2: QD2 LEU 80 - HB VAL 24 3.52 +/- 0.71 78.865% * 63.5248% (0.80 2.56 12.68) = 88.010% kept QG1 VAL 83 - HB VAL 24 4.92 +/- 1.07 20.614% * 33.1048% (0.87 1.23 0.22) = 11.988% kept QD1 LEU 73 - HB VAL 24 9.56 +/- 0.37 0.253% * 0.2545% (0.41 0.02 0.02) = 0.001% QD1 LEU 104 - HB2 PRO 68 13.07 +/- 1.97 0.060% * 0.3534% (0.57 0.02 0.02) = 0.000% QD1 LEU 63 - HB2 PRO 68 11.48 +/- 0.53 0.087% * 0.1505% (0.24 0.02 0.02) = 0.000% QG2 ILE 89 - HB VAL 24 12.14 +/- 0.81 0.054% * 0.1544% (0.25 0.02 0.02) = 0.000% QD1 LEU 73 - HB2 PRO 68 13.41 +/- 0.53 0.034% * 0.1505% (0.24 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 PRO 68 15.44 +/- 0.87 0.015% * 0.2799% (0.45 0.02 0.02) = 0.000% QD1 LEU 104 - HB VAL 24 20.43 +/- 0.87 0.003% * 0.5974% (0.97 0.02 0.02) = 0.000% QD1 LEU 63 - HB VAL 24 18.20 +/- 0.60 0.005% * 0.2545% (0.41 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 PRO 68 20.26 +/- 0.76 0.003% * 0.3176% (0.51 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 PRO 68 20.77 +/- 0.93 0.003% * 0.2932% (0.47 0.02 0.02) = 0.000% QD2 LEU 115 - HB VAL 24 23.73 +/- 0.81 0.001% * 0.4731% (0.76 0.02 0.02) = 0.000% QG2 ILE 89 - HB2 PRO 68 20.42 +/- 0.54 0.003% * 0.0913% (0.15 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.02 A, kept. Peak 2395 (3.77, 2.11, 32.16 ppm): 6 chemical-shift based assignments, quality = 0.892, support = 3.95, residual support = 65.3: O T HA VAL 24 - HB VAL 24 2.83 +/- 0.26 85.845% * 96.2199% (0.90 10.00 3.97 65.60) = 99.482% kept O HD2 PRO 68 - HB2 PRO 68 3.87 +/- 0.06 14.151% * 3.0390% (0.10 1.00 5.47 36.36) = 0.518% HA LYS+ 38 - HB2 PRO 68 15.70 +/- 1.31 0.004% * 0.0569% (0.53 1.00 0.02 0.02) = 0.000% T HA VAL 24 - HB2 PRO 68 24.80 +/- 0.94 0.000% * 0.5692% (0.53 10.00 0.02 0.02) = 0.000% HA LYS+ 38 - HB VAL 24 20.70 +/- 0.40 0.001% * 0.0962% (0.90 1.00 0.02 0.02) = 0.000% HD2 PRO 68 - HB VAL 24 26.84 +/- 1.21 0.000% * 0.0188% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 2396 (2.10, 1.10, 23.10 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 3.37, residual support = 65.6: O T HB VAL 24 - QG1 VAL 24 2.12 +/- 0.02 99.988% * 98.6521% (0.92 10.00 3.37 65.60) = 100.000% kept QB GLN 32 - QG1 VAL 24 9.94 +/- 0.72 0.011% * 0.1031% (0.97 1.00 0.02 0.02) = 0.000% T HB2 PRO 68 - QG1 VAL 24 23.07 +/- 0.84 0.000% * 1.0592% (0.99 10.00 0.02 0.02) = 0.000% HG3 GLU- 100 - QG1 VAL 24 19.57 +/- 0.48 0.000% * 0.0691% (0.65 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - QG1 VAL 24 18.73 +/- 0.68 0.000% * 0.0266% (0.25 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - QG1 VAL 24 19.82 +/- 1.60 0.000% * 0.0330% (0.31 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - QG1 VAL 24 23.18 +/- 1.08 0.000% * 0.0330% (0.31 1.00 0.02 0.02) = 0.000% HG2 MET 11 - QG1 VAL 24 24.85 +/- 2.35 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 = 0.47, support = 5.92, residual support = 36.7: HN GLU- 25 - HB VAL 24 2.97 +/- 0.64 65.324% * 69.9857% (0.53 5.85 38.68) = 82.633% kept O HN ASN 69 - HB2 PRO 68 3.49 +/- 0.71 33.532% * 28.6407% (0.20 6.25 27.24) = 17.359% kept HN ASN 28 - HB VAL 24 5.74 +/- 0.22 1.136% * 0.4195% (0.92 0.02 13.09) = 0.009% HN ASP- 44 - HB VAL 24 14.85 +/- 0.76 0.005% * 0.2573% (0.57 0.02 0.02) = 0.000% HN ASP- 44 - HB2 PRO 68 16.42 +/- 0.69 0.002% * 0.1522% (0.33 0.02 0.02) = 0.000% HN ASN 28 - HB2 PRO 68 22.63 +/- 0.87 0.000% * 0.2481% (0.55 0.02 0.02) = 0.000% HN ASN 69 - HB VAL 24 25.62 +/- 0.51 0.000% * 0.1550% (0.34 0.02 0.02) = 0.000% HN GLU- 25 - HB2 PRO 68 26.18 +/- 1.07 0.000% * 0.1414% (0.31 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.02 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 2.45 +/- 0.12 100.000% * 99.7480% (0.38 4.68 65.60) = 100.000% kept HN VAL 24 - HB2 PRO 68 26.41 +/- 1.07 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 1.99 +/- 0.14 100.000% *100.0000% (0.73 4.09 65.60) = 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 = 6.15, residual support = 126.9: O HN GLU- 25 - HB2 GLU- 25 2.53 +/- 0.49 98.673% * 98.5363% (0.41 6.15 126.93) = 99.990% kept HN ASN 28 - HB2 GLU- 25 5.73 +/- 0.12 1.325% * 0.7644% (0.98 0.02 4.61) = 0.010% HN ASP- 44 - HB2 GLU- 25 16.42 +/- 0.39 0.002% * 0.3496% (0.45 0.02 0.02) = 0.000% HN ASN 69 - HB2 GLU- 25 24.54 +/- 0.75 0.000% * 0.3496% (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 = 0.422, support = 5.9, residual support = 124.7: O HN GLU- 25 - HB3 GLU- 25 2.78 +/- 0.67 97.236% * 59.8326% (0.41 5.98 126.93) = 98.150% kept HN ASN 28 - HB3 GLU- 25 5.70 +/- 0.17 2.760% * 39.7311% (0.98 1.67 4.61) = 1.850% kept HN ASP- 44 - HB3 GLU- 25 16.67 +/- 0.43 0.004% * 0.2182% (0.45 0.02 0.02) = 0.000% HN ASN 69 - HB3 GLU- 25 24.61 +/- 0.64 0.000% * 0.2182% (0.45 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 2402 (8.14, 2.01, 28.95 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 5.27, residual support = 28.1: HN THR 26 - HB3 GLU- 25 3.09 +/- 0.20 99.998% * 98.7470% (0.34 5.27 28.11) = 100.000% kept HN LEU 71 - HB3 GLU- 25 18.90 +/- 0.65 0.002% * 0.8403% (0.76 0.02 0.02) = 0.000% HN GLU- 114 - HB3 GLU- 25 32.66 +/- 0.32 0.000% * 0.4127% (0.38 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 2403 (8.06, 4.18, 61.45 ppm): 10 chemical-shift based assignments, quality = 0.259, support = 2.0, residual support = 2.0: HN SER 85 - HA SER 82 3.42 +/- 0.11 98.548% * 88.7687% (0.26 2.00 2.00) = 99.974% kept HN GLN 32 - HA GLU- 25 8.20 +/- 0.18 0.524% * 3.4222% (1.00 0.02 0.02) = 0.021% HN LEU 80 - HA SER 82 7.85 +/- 0.28 0.714% * 0.3422% (0.10 0.02 0.36) = 0.003% HN LEU 80 - HA GLU- 25 10.37 +/- 0.36 0.132% * 1.0563% (0.31 0.02 0.02) = 0.002% HN ALA 34 - HA GLU- 25 12.18 +/- 0.13 0.049% * 1.4069% (0.41 0.02 0.02) = 0.001% HN SER 85 - HA GLU- 25 14.24 +/- 0.50 0.020% * 2.7403% (0.80 0.02 0.02) = 0.001% HN GLN 32 - HA SER 82 16.64 +/- 0.76 0.008% * 1.1086% (0.32 0.02 0.02) = 0.000% HN ALA 34 - HA SER 82 19.48 +/- 0.71 0.003% * 0.4558% (0.13 0.02 0.02) = 0.000% HN CYS 53 - HA SER 82 20.08 +/- 0.41 0.002% * 0.1710% (0.05 0.02 0.02) = 0.000% HN CYS 53 - HA GLU- 25 26.11 +/- 0.47 0.001% * 0.5280% (0.15 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.01 A, kept. Peak 2404 (8.80, 4.18, 61.45 ppm): 8 chemical-shift based assignments, quality = 0.532, support = 5.45, residual support = 101.0: O HN GLU- 25 - HA GLU- 25 2.73 +/- 0.02 83.757% * 41.6547% (0.41 5.98 126.93) = 78.844% kept HN ASN 28 - HA GLU- 25 3.59 +/- 0.07 16.199% * 57.7905% (0.98 3.48 4.61) = 21.156% kept HN ASN 28 - HA SER 82 11.64 +/- 0.68 0.015% * 0.1076% (0.32 0.02 0.02) = 0.000% HN GLU- 25 - HA SER 82 10.97 +/- 0.76 0.022% * 0.0451% (0.13 0.02 0.02) = 0.000% HN ASP- 44 - HA GLU- 25 15.61 +/- 0.48 0.002% * 0.1519% (0.45 0.02 0.02) = 0.000% HN ASP- 44 - HA SER 82 14.95 +/- 0.47 0.003% * 0.0492% (0.15 0.02 0.02) = 0.000% HN ASN 69 - HA GLU- 25 23.75 +/- 0.51 0.000% * 0.1519% (0.45 0.02 0.02) = 0.000% HN ASN 69 - HA SER 82 28.24 +/- 0.66 0.000% * 0.0492% (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 = 0.357, support = 3.15, residual support = 5.92: HN ALA 84 - HA SER 82 4.09 +/- 0.08 62.215% * 45.0686% (0.20 4.21 6.76) = 60.938% kept HD21 ASN 28 - HA GLU- 25 4.48 +/- 0.06 36.324% * 49.4699% (0.61 1.50 4.61) = 39.054% kept HE21 GLN 32 - HA GLU- 25 9.85 +/- 1.40 0.483% * 0.2427% (0.22 0.02 0.02) = 0.003% HD21 ASN 28 - HA SER 82 9.42 +/- 0.68 0.470% * 0.2142% (0.20 0.02 0.02) = 0.002% HZ2 TRP 87 - HA GLU- 25 11.54 +/- 0.68 0.132% * 0.4482% (0.41 0.02 0.02) = 0.001% HN ALA 84 - HA GLU- 25 12.52 +/- 0.40 0.077% * 0.6612% (0.61 0.02 0.02) = 0.001% HZ2 TRP 87 - HA SER 82 10.06 +/- 0.16 0.283% * 0.1452% (0.13 0.02 0.02) = 0.001% HN LEU 63 - HA GLU- 25 24.22 +/- 0.56 0.001% * 1.0805% (0.99 0.02 0.02) = 0.000% HN ILE 56 - HA GLU- 25 27.47 +/- 0.45 0.001% * 1.0313% (0.95 0.02 0.02) = 0.000% HN ILE 56 - HA SER 82 22.79 +/- 0.40 0.002% * 0.3341% (0.31 0.02 0.02) = 0.000% HN LYS+ 111 - HA SER 82 22.05 +/- 0.40 0.003% * 0.2142% (0.20 0.02 0.02) = 0.000% HN LEU 63 - HA SER 82 24.05 +/- 0.45 0.002% * 0.3500% (0.32 0.02 0.02) = 0.000% HE21 GLN 32 - HA SER 82 19.68 +/- 1.77 0.006% * 0.0786% (0.07 0.02 0.02) = 0.000% HN LYS+ 111 - HA GLU- 25 28.18 +/- 0.46 0.001% * 0.6612% (0.61 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.02 A, kept. Peak 2406 (2.92, 4.18, 61.45 ppm): 16 chemical-shift based assignments, quality = 0.991, support = 1.5, residual support = 4.61: HB2 ASN 28 - HA GLU- 25 3.63 +/- 0.10 95.721% * 93.0371% (0.99 1.50 4.61) = 99.984% kept HB2 ASP- 86 - HA SER 82 6.37 +/- 0.48 3.789% * 0.2942% (0.24 0.02 0.02) = 0.013% QE LYS+ 33 - HA GLU- 25 11.82 +/- 1.91 0.133% * 1.2480% (1.00 0.02 0.02) = 0.002% HB2 ASP- 86 - HA GLU- 25 12.78 +/- 0.57 0.053% * 0.9083% (0.73 0.02 0.02) = 0.001% HB2 ASN 35 - HA GLU- 25 13.06 +/- 0.79 0.047% * 0.4694% (0.38 0.02 0.02) = 0.000% HB2 ASP- 78 - HA SER 82 12.08 +/- 0.31 0.073% * 0.2458% (0.20 0.02 0.02) = 0.000% HB2 ASN 28 - HA SER 82 13.34 +/- 0.72 0.041% * 0.4016% (0.32 0.02 0.02) = 0.000% HB2 ASP- 78 - HA GLU- 25 16.54 +/- 0.45 0.011% * 0.7587% (0.61 0.02 0.02) = 0.000% HB2 ASP- 76 - HA GLU- 25 14.04 +/- 0.68 0.030% * 0.2475% (0.20 0.02 0.02) = 0.000% HB2 ASP- 76 - HA SER 82 11.66 +/- 0.35 0.090% * 0.0802% (0.06 0.02 0.02) = 0.000% QE LYS+ 65 - HA GLU- 25 22.84 +/- 1.53 0.002% * 1.1547% (0.92 0.02 0.02) = 0.000% QE LYS+ 33 - HA SER 82 20.16 +/- 1.63 0.004% * 0.4043% (0.32 0.02 0.02) = 0.000% HB2 ASN 35 - HA SER 82 19.71 +/- 0.88 0.004% * 0.1521% (0.12 0.02 0.02) = 0.000% QE LYS+ 65 - HA SER 82 24.96 +/- 1.25 0.001% * 0.3740% (0.30 0.02 0.02) = 0.000% HB2 ASN 69 - HA GLU- 25 23.70 +/- 1.00 0.001% * 0.1693% (0.14 0.02 0.02) = 0.000% HB2 ASN 69 - HA SER 82 29.23 +/- 1.04 0.000% * 0.0548% (0.04 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.12 A, kept. Peak 2407 (1.36, 4.18, 61.45 ppm): 32 chemical-shift based assignments, quality = 0.315, support = 0.0196, residual support = 6.18: QB ALA 84 - HA SER 82 4.50 +/- 0.06 90.042% * 2.6264% (0.32 0.02 6.76) = 91.200% kept HB2 LEU 31 - HA GLU- 25 8.18 +/- 0.30 2.569% * 2.7903% (0.34 0.02 0.02) = 2.765% kept HB3 LEU 80 - HA SER 82 7.38 +/- 0.41 4.909% * 1.2898% (0.16 0.02 0.36) = 2.442% kept HB3 LEU 80 - HA GLU- 25 9.64 +/- 0.79 1.132% * 3.9817% (0.49 0.02 0.02) = 1.738% kept QB ALA 84 - HA GLU- 25 12.41 +/- 0.31 0.207% * 8.1077% (0.99 0.02 0.02) = 0.648% HB3 LEU 73 - HA GLU- 25 11.31 +/- 0.43 0.371% * 3.3630% (0.41 0.02 0.02) = 0.481% HG3 LYS+ 33 - HA GLU- 25 12.33 +/- 1.88 0.346% * 2.2744% (0.28 0.02 0.02) = 0.304% HG LEU 98 - HA GLU- 25 16.36 +/- 1.01 0.042% * 7.7381% (0.95 0.02 0.02) = 0.127% HG LEU 98 - HA SER 82 16.43 +/- 0.96 0.041% * 2.5067% (0.31 0.02 0.02) = 0.040% HB3 ASP- 44 - HA GLU- 25 18.90 +/- 0.48 0.017% * 5.9400% (0.73 0.02 0.02) = 0.038% HB2 LEU 31 - HA SER 82 14.51 +/- 0.67 0.084% * 0.9039% (0.11 0.02 0.02) = 0.029% HB3 LEU 73 - HA SER 82 15.20 +/- 0.78 0.065% * 1.0894% (0.13 0.02 0.02) = 0.027% HB3 ASP- 44 - HA SER 82 16.90 +/- 0.35 0.032% * 1.9242% (0.24 0.02 0.02) = 0.024% HB3 PRO 93 - HA SER 82 18.08 +/- 0.33 0.022% * 2.6440% (0.32 0.02 0.02) = 0.022% HB VAL 42 - HA GLU- 25 18.47 +/- 0.56 0.019% * 2.7903% (0.34 0.02 0.02) = 0.021% HG3 LYS+ 106 - HA SER 82 17.97 +/- 0.59 0.023% * 1.7142% (0.21 0.02 0.02) = 0.015% HG3 LYS+ 102 - HA GLU- 25 21.03 +/- 1.49 0.010% * 3.6674% (0.45 0.02 0.02) = 0.014% HG3 LYS+ 106 - HA GLU- 25 22.07 +/- 0.77 0.007% * 5.2918% (0.65 0.02 0.02) = 0.013% HB3 PRO 93 - HA GLU- 25 23.84 +/- 0.48 0.004% * 8.1620% (1.00 0.02 0.02) = 0.013% HB2 LEU 63 - HA GLU- 25 22.51 +/- 0.84 0.006% * 4.9615% (0.61 0.02 0.02) = 0.011% QB ALA 124 - HA GLU- 25 27.56 +/- 0.98 0.002% * 7.0957% (0.87 0.02 0.02) = 0.005% HB VAL 42 - HA SER 82 19.76 +/- 0.52 0.013% * 0.9039% (0.11 0.02 0.02) = 0.004% HB2 LEU 63 - HA SER 82 22.37 +/- 0.58 0.006% * 1.6072% (0.20 0.02 0.02) = 0.004% HG3 LYS+ 102 - HA SER 82 21.63 +/- 1.31 0.008% * 1.1880% (0.15 0.02 0.02) = 0.004% HG3 LYS+ 65 - HA GLU- 25 25.27 +/- 0.76 0.003% * 2.7903% (0.34 0.02 0.02) = 0.003% HG3 LYS+ 33 - HA SER 82 21.07 +/- 1.31 0.009% * 0.7368% (0.09 0.02 0.02) = 0.003% HG2 LYS+ 111 - HA SER 82 23.24 +/- 0.56 0.005% * 0.7368% (0.09 0.02 0.02) = 0.001% QB ALA 124 - HA SER 82 28.92 +/- 0.72 0.001% * 2.2986% (0.28 0.02 0.02) = 0.001% HB2 LYS+ 112 - HA GLU- 25 33.30 +/- 0.53 0.001% * 4.3037% (0.53 0.02 0.02) = 0.001% HG2 LYS+ 111 - HA GLU- 25 30.38 +/- 0.58 0.001% * 2.2744% (0.28 0.02 0.02) = 0.001% HB2 LYS+ 112 - HA SER 82 28.00 +/- 0.39 0.002% * 1.3942% (0.17 0.02 0.02) = 0.001% HG3 LYS+ 65 - HA SER 82 27.08 +/- 0.77 0.002% * 0.9039% (0.11 0.02 0.02) = 0.001% Distance limit 3.46 A violated in 20 structures by 0.97 A, eliminated. Peak unassigned. Peak 2408 (1.04, 4.18, 61.45 ppm): 10 chemical-shift based assignments, quality = 0.464, support = 0.0196, residual support = 0.0196: QG2 VAL 108 - HA SER 82 13.50 +/- 0.69 71.260% * 7.4304% (0.30 0.02 0.02) = 59.964% kept QG2 VAL 108 - HA GLU- 25 19.34 +/- 0.81 8.250% * 22.9376% (0.92 0.02 0.02) = 21.431% kept HB2 LEU 104 - HA GLU- 25 22.98 +/- 0.60 3.030% * 19.8967% (0.80 0.02 0.02) = 6.828% kept QD1 ILE 119 - HA GLU- 25 23.37 +/- 0.74 2.745% * 12.0948% (0.49 0.02 0.02) = 3.760% kept HB2 LEU 104 - HA SER 82 22.07 +/- 0.48 3.855% * 6.4453% (0.26 0.02 0.02) = 2.814% kept QD1 ILE 119 - HA SER 82 21.78 +/- 0.54 4.165% * 3.9180% (0.16 0.02 0.02) = 1.848% kept HG LEU 63 - HA GLU- 25 23.86 +/- 0.78 2.413% * 5.5320% (0.22 0.02 0.02) = 1.512% kept HG3 LYS+ 112 - HA GLU- 25 32.41 +/- 1.22 0.394% * 15.0711% (0.61 0.02 0.02) = 0.673% HG3 LYS+ 112 - HA SER 82 27.42 +/- 1.23 1.091% * 4.8821% (0.20 0.02 0.02) = 0.603% HG LEU 63 - HA SER 82 23.27 +/- 0.54 2.796% * 1.7920% (0.07 0.02 0.02) = 0.567% Distance limit 3.82 A violated in 20 structures by 9.02 A, eliminated. Peak unassigned. Peak 2409 (2.22, 4.15, 66.74 ppm): 9 chemical-shift based assignments, quality = 0.244, support = 2.01, residual support = 8.41: HB2 GLU- 29 - HA THR 26 2.40 +/- 0.64 92.789% * 17.9025% (0.22 1.32 1.88) = 75.121% kept HB2 GLU- 25 - HA THR 26 4.45 +/- 0.53 7.195% * 76.4626% (0.31 4.07 28.11) = 24.878% kept HB3 ASP- 76 - HA THR 26 13.98 +/- 0.53 0.005% * 1.0908% (0.90 0.02 0.02) = 0.000% QG GLN 17 - HA THR 26 14.48 +/- 1.49 0.006% * 0.5000% (0.41 0.02 0.02) = 0.000% HB2 MET 96 - HA THR 26 15.56 +/- 0.32 0.003% * 1.0908% (0.90 0.02 0.02) = 0.000% HG2 GLU- 100 - HA THR 26 19.90 +/- 0.63 0.001% * 1.1505% (0.95 0.02 0.02) = 0.000% HB VAL 70 - HA THR 26 18.06 +/- 0.65 0.001% * 0.5920% (0.49 0.02 0.02) = 0.000% HB2 ASP- 105 - HA THR 26 24.17 +/- 0.32 0.000% * 0.8354% (0.69 0.02 0.02) = 0.000% HG3 MET 92 - HA THR 26 26.10 +/- 0.86 0.000% * 0.3754% (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 = 4.57, residual support = 35.4: O HN THR 26 - HA THR 26 2.81 +/- 0.01 99.995% * 98.5591% (0.34 4.57 35.40) = 100.000% kept HN LEU 71 - HA THR 26 14.74 +/- 0.46 0.005% * 0.9663% (0.76 0.02 0.02) = 0.000% HN GLU- 114 - HA THR 26 30.02 +/- 0.31 0.000% * 0.4746% (0.38 0.02 0.02) = 0.000% Distance limit 3.55 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 = 0.539, support = 1.61, residual support = 4.55: HN GLN 30 - HA THR 26 3.91 +/- 0.19 27.021% * 81.7130% (0.69 1.90 5.80) = 68.180% kept HN GLU- 29 - HA THR 26 3.28 +/- 0.13 72.964% * 14.1232% (0.22 1.01 1.88) = 31.820% kept HN GLU- 14 - HA THR 26 16.30 +/- 1.33 0.006% * 1.2297% (0.98 0.02 0.02) = 0.000% HN ASP- 86 - HA THR 26 15.69 +/- 0.43 0.006% * 0.7609% (0.61 0.02 0.02) = 0.000% HN LYS+ 99 - HA THR 26 18.77 +/- 0.39 0.002% * 1.0479% (0.84 0.02 0.02) = 0.000% HE1 HIS 122 - HA THR 26 22.86 +/- 1.85 0.001% * 1.1252% (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 = 0.375, support = 2.34, residual support = 14.5: HN THR 23 - HB THR 26 3.54 +/- 0.14 98.524% * 92.0878% (0.38 2.34 14.55) = 99.966% kept HD2 HIS 22 - HB THR 26 7.28 +/- 0.59 1.445% * 2.0777% (0.99 0.02 0.02) = 0.033% HD21 ASN 35 - HB THR 26 14.95 +/- 0.79 0.019% * 1.4399% (0.69 0.02 0.02) = 0.000% QE PHE 95 - HB THR 26 17.21 +/- 0.77 0.008% * 0.7150% (0.34 0.02 0.02) = 0.000% HD1 TRP 49 - HB THR 26 21.78 +/- 1.29 0.002% * 2.0777% (0.99 0.02 0.02) = 0.000% HN LEU 67 - HB THR 26 21.25 +/- 0.45 0.002% * 1.6020% (0.76 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.03 A, kept. Peak 2413 (7.74, 4.23, 69.37 ppm): 8 chemical-shift based assignments, quality = 0.835, support = 4.44, residual support = 22.2: HN TRP 27 - HB THR 26 3.31 +/- 0.08 99.956% * 98.0781% (0.84 4.44 22.19) = 100.000% kept HD1 TRP 87 - HB THR 26 14.05 +/- 0.43 0.017% * 0.4589% (0.87 0.02 0.02) = 0.000% HN GLU- 36 - HB THR 26 15.12 +/- 0.18 0.011% * 0.2575% (0.49 0.02 0.02) = 0.000% HN THR 39 - HB THR 26 17.80 +/- 0.21 0.004% * 0.4745% (0.90 0.02 0.02) = 0.000% HN ALA 91 - HB THR 26 19.81 +/- 0.78 0.002% * 0.2575% (0.49 0.02 0.02) = 0.000% HN ALA 61 - HB THR 26 19.72 +/- 0.40 0.002% * 0.2175% (0.41 0.02 0.02) = 0.000% HE3 TRP 87 - HB THR 26 17.36 +/- 0.52 0.005% * 0.0927% (0.18 0.02 0.02) = 0.000% HN LYS+ 102 - HB THR 26 20.43 +/- 1.13 0.002% * 0.1633% (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 = 35.4: O HN THR 26 - HB THR 26 1.98 +/- 0.09 100.000% * 99.8152% (0.80 4.16 35.40) = 100.000% kept HN LEU 71 - HB THR 26 16.10 +/- 0.51 0.000% * 0.1848% (0.31 0.02 0.02) = 0.000% Distance limit 3.23 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 = 0.183, support = 0.747, residual support = 2.71: HA CYS 21 - QG2 THR 26 2.23 +/- 0.19 99.629% * 23.7222% (0.18 0.75 2.74) = 98.892% kept HA ALA 20 - QG2 THR 26 5.75 +/- 0.18 0.357% * 74.1010% (0.87 0.47 0.02) = 1.108% kept HA LEU 71 - QG2 THR 26 10.07 +/- 0.38 0.013% * 0.5573% (0.15 0.02 0.02) = 0.000% HA LYS+ 102 - QG2 THR 26 16.34 +/- 0.60 0.001% * 1.6194% (0.45 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 2416 (2.07, 1.50, 23.02 ppm): 8 chemical-shift based assignments, quality = 0.874, support = 0.0199, residual support = 0.0199: HB2 GLU- 14 - QG2 THR 26 11.36 +/- 0.78 67.352% * 18.7520% (0.92 0.02 0.02) = 78.070% kept HG2 MET 11 - QG2 THR 26 17.92 +/- 1.98 5.514% * 19.2160% (0.95 0.02 0.02) = 6.549% kept HB2 PRO 93 - QG2 THR 26 16.24 +/- 0.47 8.112% * 12.3210% (0.61 0.02 0.02) = 6.179% kept HG3 PRO 52 - QG2 THR 26 19.88 +/- 0.88 2.628% * 17.6208% (0.87 0.02 0.02) = 2.863% kept HG2 PRO 58 - QG2 THR 26 19.81 +/- 0.32 2.477% * 17.6208% (0.87 0.02 0.02) = 2.698% kept HB VAL 108 - QG2 THR 26 17.73 +/- 0.90 5.045% * 5.0653% (0.25 0.02 0.02) = 1.580% kept HB2 PRO 68 - QG2 THR 26 16.86 +/- 1.08 7.103% * 3.1343% (0.15 0.02 0.02) = 1.376% kept HB2 ARG+ 54 - QG2 THR 26 20.94 +/- 0.55 1.769% * 6.2698% (0.31 0.02 0.02) = 0.686% Distance limit 3.33 A violated in 20 structures by 7.31 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 = 5.8: T HG2 GLN 30 - QG2 THR 26 2.58 +/- 0.44 99.781% * 99.5048% (0.99 10.00 0.75 5.80) = 99.999% kept HB3 ASN 28 - QG2 THR 26 7.65 +/- 0.12 0.216% * 0.2584% (0.97 1.00 0.02 0.11) = 0.001% QE LYS+ 121 - QG2 THR 26 18.51 +/- 2.04 0.002% * 0.1624% (0.61 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - QG2 THR 26 18.13 +/- 0.73 0.001% * 0.0744% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.02 A, kept. Peak 2419 (0.58, 2.99, 30.32 ppm): 7 chemical-shift based assignments, quality = 0.77, support = 2.29, residual support = 7.01: QD2 LEU 80 - HB3 TRP 27 2.96 +/- 0.74 66.110% * 52.7036% (0.80 2.38 6.76) = 88.289% kept QG1 VAL 83 - HB3 TRP 27 3.58 +/- 0.47 28.248% * 9.0777% (0.18 1.87 4.90) = 6.498% kept QD1 LEU 73 - HB3 TRP 27 4.85 +/- 0.36 5.625% * 36.5759% (1.00 1.32 13.89) = 5.213% kept QD1 LEU 63 - HB3 TRP 27 13.64 +/- 0.54 0.009% * 0.5536% (1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HB3 TRP 27 15.24 +/- 0.87 0.004% * 0.3134% (0.57 0.02 0.02) = 0.000% QD1 LEU 104 - HB3 TRP 27 16.46 +/- 0.80 0.003% * 0.3134% (0.57 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 TRP 27 19.48 +/- 0.65 0.001% * 0.4624% (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 = 3.44, residual support = 25.1: T HA VAL 24 - HB3 TRP 27 3.15 +/- 0.13 99.162% * 98.5200% (0.76 10.00 3.44 25.07) = 100.000% kept HA VAL 83 - HB3 TRP 27 7.14 +/- 0.51 0.828% * 0.0174% (0.14 1.00 0.02 4.90) = 0.000% T HA LYS+ 38 - HB3 TRP 27 16.72 +/- 0.35 0.005% * 1.2636% (0.98 10.00 0.02 0.02) = 0.000% T HA GLU- 100 - HB3 TRP 27 16.59 +/- 0.54 0.005% * 0.1989% (0.15 10.00 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 2421 (3.77, 3.56, 30.32 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 3.0, residual support = 25.1: HA VAL 24 - HB2 TRP 27 2.24 +/- 0.12 99.999% * 99.1878% (0.97 3.00 25.07) = 100.000% kept HA LYS+ 38 - HB2 TRP 27 16.54 +/- 0.35 0.001% * 0.5487% (0.80 0.02 0.02) = 0.000% HA ALA 61 - HB2 TRP 27 18.39 +/- 0.53 0.000% * 0.0927% (0.14 0.02 0.02) = 0.000% HD2 PRO 68 - HB2 TRP 27 22.14 +/- 1.19 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 = 0.899, support = 2.37, residual support = 6.65: QD2 LEU 80 - HB2 TRP 27 3.21 +/- 0.60 61.102% * 56.5479% (0.98 2.49 6.76) = 84.873% kept QG1 VAL 83 - HB2 TRP 27 3.58 +/- 0.37 36.015% * 14.9405% (0.38 1.72 4.90) = 13.217% kept QD1 LEU 73 - HB2 TRP 27 5.59 +/- 0.37 2.868% * 27.1089% (0.90 1.31 13.89) = 1.910% kept QD1 LEU 63 - HB2 TRP 27 14.73 +/- 0.51 0.007% * 0.4149% (0.90 0.02 0.02) = 0.000% QD1 LEU 104 - HB2 TRP 27 16.84 +/- 0.79 0.003% * 0.3865% (0.84 0.02 0.02) = 0.000% QD2 LEU 63 - HB2 TRP 27 16.28 +/- 0.89 0.004% * 0.1428% (0.31 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 TRP 27 20.66 +/- 0.64 0.001% * 0.4586% (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 = 2.97, residual support = 17.9: QD1 LEU 31 - HA ASN 28 3.34 +/- 0.41 100.000% *100.0000% (0.76 2.97 17.93) = 100.000% kept Distance limit 3.57 A violated in 0 structures by 0.04 A, kept. Peak 2424 (4.03, 2.16, 36.74 ppm): 8 chemical-shift based assignments, quality = 0.223, support = 4.1, residual support = 92.4: O T HA GLU- 29 - HG3 GLU- 29 3.00 +/- 0.46 99.867% * 97.0747% (0.22 10.00 4.10 92.39) = 99.998% kept T HA LYS+ 33 - HG3 GLU- 29 9.84 +/- 0.52 0.099% * 1.4873% (0.34 10.00 0.02 0.02) = 0.002% HB2 SER 37 - HG3 GLU- 29 15.80 +/- 0.70 0.006% * 0.4208% (0.97 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG3 GLU- 29 13.57 +/- 0.98 0.018% * 0.0673% (0.15 1.00 0.02 0.02) = 0.000% HA VAL 70 - HG3 GLU- 29 18.16 +/- 0.56 0.003% * 0.2821% (0.65 1.00 0.02 0.02) = 0.000% HA VAL 18 - HG3 GLU- 29 16.13 +/- 0.56 0.006% * 0.0863% (0.20 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HG3 GLU- 29 20.95 +/- 0.75 0.001% * 0.2995% (0.69 1.00 0.02 0.02) = 0.000% HA GLN 116 - HG3 GLU- 29 31.12 +/- 0.55 0.000% * 0.2821% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 2425 (7.19, 3.56, 30.32 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 3.66, residual support = 96.4: O HD1 TRP 27 - HB2 TRP 27 2.61 +/- 0.00 99.869% * 98.5332% (0.98 3.66 96.41) = 99.999% kept HE21 GLN 30 - HB2 TRP 27 8.83 +/- 1.12 0.129% * 0.5076% (0.92 0.02 0.02) = 0.001% QD PHE 59 - HB2 TRP 27 17.91 +/- 0.80 0.001% * 0.5390% (0.98 0.02 0.02) = 0.000% HH2 TRP 49 - HB2 TRP 27 24.69 +/- 0.89 0.000% * 0.4202% (0.76 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 2426 (7.74, 3.56, 30.32 ppm): 8 chemical-shift based assignments, quality = 0.764, support = 5.26, residual support = 96.4: O HN TRP 27 - HB2 TRP 27 2.27 +/- 0.07 99.972% * 98.1923% (0.76 5.26 96.41) = 100.000% kept HD1 TRP 87 - HB2 TRP 27 9.45 +/- 0.33 0.020% * 0.4512% (0.92 0.02 6.25) = 0.000% HN GLU- 36 - HB2 TRP 27 13.57 +/- 0.20 0.002% * 0.2767% (0.57 0.02 0.02) = 0.000% HN THR 39 - HB2 TRP 27 16.07 +/- 0.22 0.001% * 0.4624% (0.95 0.02 0.02) = 0.000% HE3 TRP 87 - HB2 TRP 27 12.29 +/- 0.46 0.004% * 0.0662% (0.14 0.02 6.25) = 0.000% HN ALA 91 - HB2 TRP 27 16.48 +/- 0.60 0.001% * 0.2010% (0.41 0.02 0.02) = 0.000% HN LYS+ 102 - HB2 TRP 27 16.41 +/- 1.12 0.001% * 0.1835% (0.38 0.02 0.02) = 0.000% HN ALA 61 - HB2 TRP 27 19.17 +/- 0.54 0.000% * 0.1667% (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 = 5.3, residual support = 44.2: HN ASN 28 - HB2 TRP 27 2.51 +/- 0.05 97.795% * 99.5397% (0.92 5.30 44.21) = 99.999% kept HN GLU- 25 - HB2 TRP 27 4.75 +/- 0.08 2.190% * 0.0628% (0.15 0.02 0.14) = 0.001% HN ASP- 44 - HB2 TRP 27 10.94 +/- 0.52 0.015% * 0.0713% (0.18 0.02 0.02) = 0.000% HN ASN 69 - HB2 TRP 27 20.91 +/- 0.51 0.000% * 0.3261% (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 = 0.796, support = 3.84, residual support = 82.8: O HE3 TRP 27 - HB3 TRP 27 3.01 +/- 0.06 81.809% * 55.4684% (0.76 4.07 96.41) = 85.501% kept HN THR 23 - HB3 TRP 27 3.94 +/- 0.30 17.715% * 43.4345% (0.98 2.49 2.47) = 14.498% kept HD2 HIS 22 - HB3 TRP 27 7.26 +/- 0.61 0.464% * 0.0794% (0.22 0.02 0.02) = 0.001% QE PHE 95 - HB3 TRP 27 14.03 +/- 0.70 0.008% * 0.3534% (0.99 0.02 0.02) = 0.000% HN LEU 67 - HB3 TRP 27 19.39 +/- 0.47 0.001% * 0.2449% (0.69 0.02 0.02) = 0.000% HD1 TRP 49 - HB3 TRP 27 19.24 +/- 1.38 0.001% * 0.1216% (0.34 0.02 0.02) = 0.000% QD PHE 55 - HB3 TRP 27 22.35 +/- 0.59 0.000% * 0.2978% (0.84 0.02 0.02) = 0.000% Distance limit 3.86 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 = 96.4: O HD1 TRP 27 - HB3 TRP 27 3.58 +/- 0.03 97.452% * 98.6827% (0.98 4.08 96.41) = 99.988% kept HE21 GLN 30 - HB3 TRP 27 7.84 +/- 1.23 2.537% * 0.4558% (0.92 0.02 0.02) = 0.012% QD PHE 59 - HB3 TRP 27 16.60 +/- 0.84 0.010% * 0.4840% (0.98 0.02 0.02) = 0.000% HH2 TRP 49 - HB3 TRP 27 23.41 +/- 0.85 0.001% * 0.3774% (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 = 5.53, residual support = 96.4: O HN TRP 27 - HB3 TRP 27 2.68 +/- 0.09 99.896% * 98.2785% (0.76 5.53 96.41) = 100.000% kept HD1 TRP 87 - HB3 TRP 27 8.92 +/- 0.32 0.078% * 0.4297% (0.92 0.02 6.25) = 0.000% HN GLU- 36 - HB3 TRP 27 14.02 +/- 0.17 0.005% * 0.2635% (0.57 0.02 0.02) = 0.000% HN THR 39 - HB3 TRP 27 16.02 +/- 0.24 0.002% * 0.4403% (0.95 0.02 0.02) = 0.000% HE3 TRP 87 - HB3 TRP 27 12.11 +/- 0.46 0.012% * 0.0630% (0.14 0.02 6.25) = 0.000% HN ALA 91 - HB3 TRP 27 15.58 +/- 0.63 0.003% * 0.1914% (0.41 0.02 0.02) = 0.000% HN LYS+ 102 - HB3 TRP 27 16.48 +/- 1.12 0.002% * 0.1747% (0.38 0.02 0.02) = 0.000% HN ALA 61 - HB3 TRP 27 17.53 +/- 0.57 0.001% * 0.1588% (0.34 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 = 5.75, residual support = 44.2: HN ASN 28 - HB3 TRP 27 3.92 +/- 0.04 99.994% * 99.4699% (0.65 5.75 44.21) = 100.000% kept HN ASN 69 - HB3 TRP 27 19.99 +/- 0.54 0.006% * 0.5301% (0.99 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.29 A, kept. Peak 2432 (7.88, 4.13, 56.27 ppm): 5 chemical-shift based assignments, quality = 0.223, support = 3.58, residual support = 17.9: HN LEU 31 - HA ASN 28 3.11 +/- 0.10 99.928% * 95.1306% (0.22 3.58 17.93) = 99.999% kept HN LYS+ 38 - HA ASN 28 12.14 +/- 0.25 0.028% * 2.3398% (0.98 0.02 0.02) = 0.001% HN SER 37 - HA ASN 28 11.34 +/- 0.19 0.043% * 0.4181% (0.18 0.02 0.02) = 0.000% HN ASP- 62 - HA ASN 28 21.81 +/- 0.63 0.001% * 0.6637% (0.28 0.02 0.02) = 0.000% HN ARG+ 54 - HA ASN 28 26.07 +/- 0.43 0.000% * 1.4478% (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 = 4.77, residual support = 7.6: HN GLN 30 - HA ASN 28 3.99 +/- 0.09 98.170% * 93.8440% (0.18 4.77 7.60) = 99.989% kept HN ASN 35 - HA ASN 28 7.84 +/- 0.16 1.752% * 0.5003% (0.22 0.02 0.02) = 0.010% HN LYS+ 99 - HA ASN 28 13.72 +/- 0.55 0.062% * 2.0745% (0.92 0.02 0.02) = 0.001% HE1 HIS 122 - HA ASN 28 20.45 +/- 2.78 0.008% * 1.9493% (0.87 0.02 0.02) = 0.000% HN GLU- 14 - HA ASN 28 19.35 +/- 1.45 0.008% * 1.6318% (0.73 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.17 A, kept. Peak 2434 (8.82, 2.93, 38.30 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 6.26, residual support = 90.8: O HN ASN 28 - HB2 ASN 28 2.85 +/- 0.05 99.956% * 99.2644% (0.65 6.26 90.83) = 100.000% kept HN ASN 28 - HB2 ASN 35 10.69 +/- 0.83 0.041% * 0.0986% (0.20 0.02 0.02) = 0.000% HN ASN 69 - HB2 ASN 35 16.71 +/- 0.80 0.003% * 0.1511% (0.31 0.02 0.02) = 0.000% HN ASN 69 - HB2 ASN 28 21.63 +/- 0.48 0.001% * 0.4858% (0.99 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 2435 (6.96, 2.73, 38.30 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 3.23, residual support = 90.8: O HD22 ASN 28 - HB3 ASN 28 3.10 +/- 0.06 99.996% * 99.8430% (0.98 3.23 90.83) = 100.000% kept QE PHE 72 - HB3 ASN 28 16.58 +/- 0.61 0.004% * 0.1570% (0.25 0.02 0.02) = 0.000% Distance limit 3.75 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 = 90.8: O HD21 ASN 28 - HB3 ASN 28 3.91 +/- 0.03 99.049% * 98.5311% (0.87 3.23 90.83) = 99.993% kept HZ2 TRP 87 - HB3 ASN 28 8.73 +/- 0.76 0.934% * 0.6884% (0.98 0.02 0.02) = 0.007% QE PHE 60 - HB3 ASN 28 17.26 +/- 0.58 0.014% * 0.4824% (0.69 0.02 0.02) = 0.000% HN LEU 63 - HB3 ASN 28 22.79 +/- 0.72 0.003% * 0.1751% (0.25 0.02 0.02) = 0.000% HN ILE 56 - HB3 ASN 28 27.06 +/- 0.54 0.001% * 0.1230% (0.18 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.54 A, kept. Peak 2437 (8.31, 2.73, 38.30 ppm): 6 chemical-shift based assignments, quality = 0.51, support = 5.37, residual support = 28.7: HN GLU- 29 - HB3 ASN 28 3.94 +/- 0.10 88.087% * 46.8058% (0.45 5.71 31.86) = 87.018% kept HN GLN 30 - HB3 ASN 28 5.51 +/- 0.11 11.796% * 52.1408% (0.92 3.09 7.60) = 12.981% kept HN ASP- 86 - HB3 ASN 28 12.74 +/- 0.54 0.080% * 0.3172% (0.87 0.02 0.02) = 0.001% HN LYS+ 99 - HB3 ASN 28 15.22 +/- 0.69 0.028% * 0.2070% (0.57 0.02 0.02) = 0.000% HN GLU- 14 - HB3 ASN 28 20.88 +/- 1.54 0.005% * 0.2928% (0.80 0.02 0.02) = 0.000% HE1 HIS 122 - HB3 ASN 28 22.61 +/- 2.93 0.004% * 0.2365% (0.65 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.15 A, kept. Peak 2438 (8.81, 2.73, 38.30 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 6.08, residual support = 90.8: O HN ASN 28 - HB3 ASN 28 3.50 +/- 0.01 98.756% * 99.5988% (0.92 6.08 90.83) = 99.999% kept HN GLU- 25 - HB3 ASN 28 7.28 +/- 0.09 1.223% * 0.0548% (0.15 0.02 4.61) = 0.001% HN ASP- 44 - HB3 ASN 28 14.57 +/- 0.62 0.020% * 0.0622% (0.18 0.02 0.02) = 0.000% HN ASN 69 - HB3 ASN 28 21.38 +/- 0.54 0.002% * 0.2842% (0.80 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.12 A, kept. Peak 2439 (8.33, 2.93, 38.30 ppm): 10 chemical-shift based assignments, quality = 0.367, support = 0.0196, residual support = 7.44: HN GLN 30 - HB2 ASN 28 4.83 +/- 0.15 96.032% * 7.8959% (0.38 0.02 7.60) = 97.839% kept HN LYS+ 99 - HB2 ASN 35 10.39 +/- 0.64 1.028% * 6.5298% (0.31 0.02 0.02) = 0.866% HN GLN 30 - HB2 ASN 35 9.12 +/- 0.87 2.529% * 2.4562% (0.12 0.02 0.02) = 0.802% HN ASP- 86 - HB2 ASN 28 13.54 +/- 0.51 0.204% * 6.4934% (0.31 0.02 0.02) = 0.171% HN LYS+ 99 - HB2 ASN 28 16.52 +/- 0.60 0.062% * 20.9915% (1.00 0.02 0.02) = 0.169% HN GLU- 14 - HB2 ASN 28 20.13 +/- 1.54 0.021% * 19.9013% (0.95 0.02 0.02) = 0.054% HE1 HIS 122 - HB2 ASN 35 19.16 +/- 3.07 0.044% * 6.5298% (0.31 0.02 0.02) = 0.037% HE1 HIS 122 - HB2 ASN 28 23.29 +/- 2.69 0.011% * 20.9915% (1.00 0.02 0.02) = 0.029% HN GLU- 14 - HB2 ASN 35 19.27 +/- 1.85 0.030% * 6.1907% (0.29 0.02 0.02) = 0.024% HN ASP- 86 - HB2 ASN 35 17.79 +/- 0.73 0.040% * 2.0199% (0.10 0.02 0.02) = 0.010% Distance limit 3.11 A violated in 20 structures by 1.72 A, eliminated. Peak unassigned. Peak 2440 (7.62, 2.93, 38.30 ppm): 6 chemical-shift based assignments, quality = 0.606, support = 3.43, residual support = 90.8: O HD21 ASN 28 - HB2 ASN 28 4.07 +/- 0.02 98.993% * 97.6994% (0.61 3.43 90.83) = 99.995% kept HZ2 TRP 87 - HB2 ASN 28 9.88 +/- 0.67 0.543% * 0.7523% (0.80 0.02 0.02) = 0.004% HZ2 TRP 87 - HB2 ASN 35 11.39 +/- 0.74 0.226% * 0.2340% (0.25 0.02 0.02) = 0.001% HD21 ASN 28 - HB2 ASN 35 11.58 +/- 0.78 0.205% * 0.1773% (0.19 0.02 0.02) = 0.000% QE PHE 60 - HB2 ASN 28 17.15 +/- 0.49 0.018% * 0.8673% (0.92 0.02 0.02) = 0.000% QE PHE 60 - HB2 ASN 35 18.09 +/- 1.01 0.014% * 0.2698% (0.29 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.52 A, kept. Peak 2441 (8.33, 4.00, 59.66 ppm): 15 chemical-shift based assignments, quality = 0.486, support = 5.93, residual support = 24.9: O HN GLN 30 - HA GLU- 29 3.57 +/- 0.02 96.357% * 96.4716% (0.49 5.93 24.93) = 99.997% kept HN GLN 30 - HA GLN 32 6.62 +/- 0.16 2.371% * 0.0729% (0.11 0.02 1.78) = 0.002% HN GLN 30 - HA LYS+ 33 7.55 +/- 0.27 1.102% * 0.0893% (0.13 0.02 0.02) = 0.001% HN LYS+ 99 - HA GLN 32 12.59 +/- 0.52 0.052% * 0.1446% (0.22 0.02 0.02) = 0.000% HN GLU- 14 - HA GLU- 29 17.03 +/- 1.67 0.010% * 0.6630% (0.99 0.02 0.02) = 0.000% HN GLU- 14 - HA LYS+ 33 14.22 +/- 1.83 0.034% * 0.1819% (0.27 0.02 0.02) = 0.000% HN LYS+ 99 - HA GLU- 29 16.75 +/- 0.44 0.009% * 0.6456% (0.96 0.02 0.02) = 0.000% HN LYS+ 99 - HA LYS+ 33 13.85 +/- 0.34 0.028% * 0.1771% (0.26 0.02 0.02) = 0.000% HN ASP- 86 - HA GLU- 29 16.62 +/- 0.43 0.010% * 0.2750% (0.41 0.02 0.02) = 0.000% HE1 HIS 122 - HA GLU- 29 22.76 +/- 2.34 0.002% * 0.6630% (0.99 0.02 0.02) = 0.000% HN GLU- 14 - HA GLN 32 18.25 +/- 1.69 0.006% * 0.1485% (0.22 0.02 0.02) = 0.000% HE1 HIS 122 - HA LYS+ 33 19.65 +/- 2.23 0.005% * 0.1819% (0.27 0.02 0.02) = 0.000% HE1 HIS 122 - HA GLN 32 20.46 +/- 2.81 0.004% * 0.1485% (0.22 0.02 0.02) = 0.000% HN ASP- 86 - HA GLN 32 17.07 +/- 0.49 0.008% * 0.0616% (0.09 0.02 0.02) = 0.000% HN ASP- 86 - HA LYS+ 33 20.51 +/- 0.50 0.003% * 0.0754% (0.11 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.51 A, kept. Peak 2442 (8.31, 2.25, 30.32 ppm): 6 chemical-shift based assignments, quality = 0.638, support = 5.83, residual support = 60.9: O HN GLU- 29 - HB2 GLU- 29 2.72 +/- 0.58 71.565% * 30.9367% (0.41 5.80 92.39) = 53.280% kept HN GLN 30 - HB2 GLU- 29 3.19 +/- 0.34 28.427% * 68.2939% (0.90 5.87 24.93) = 46.720% kept HN GLU- 14 - HB2 GLU- 29 15.77 +/- 1.73 0.005% * 0.2168% (0.84 0.02 0.02) = 0.000% HN ASP- 86 - HB2 GLU- 29 16.69 +/- 0.81 0.002% * 0.2168% (0.84 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 GLU- 29 17.99 +/- 0.36 0.001% * 0.1574% (0.61 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 GLU- 29 22.72 +/- 2.07 0.000% * 0.1783% (0.69 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.01 A, kept. Peak 2443 (8.31, 2.15, 30.32 ppm): 12 chemical-shift based assignments, quality = 0.649, support = 5.3, residual support = 59.4: O HN GLU- 29 - HB3 GLU- 29 3.08 +/- 0.59 65.586% * 34.7904% (0.41 5.75 92.39) = 51.098% kept HN GLN 30 - HB3 GLU- 29 3.42 +/- 0.34 34.148% * 63.9466% (0.90 4.84 24.93) = 48.901% kept HN GLN 30 - QB GLU- 36 8.94 +/- 0.22 0.145% * 0.0818% (0.28 0.02 0.02) = 0.000% HN GLU- 29 - QB GLU- 36 9.91 +/- 0.24 0.079% * 0.0375% (0.13 0.02 0.02) = 0.000% HN GLU- 14 - HB3 GLU- 29 15.55 +/- 1.57 0.006% * 0.2461% (0.84 0.02 0.02) = 0.000% HN LYS+ 99 - QB GLU- 36 12.79 +/- 0.35 0.017% * 0.0554% (0.19 0.02 0.02) = 0.000% HN GLU- 14 - QB GLU- 36 14.59 +/- 1.85 0.010% * 0.0762% (0.26 0.02 0.02) = 0.000% HN ASP- 86 - HB3 GLU- 29 17.13 +/- 0.90 0.002% * 0.2461% (0.84 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 GLU- 29 18.05 +/- 0.42 0.002% * 0.1787% (0.61 0.02 0.02) = 0.000% HE1 HIS 122 - QB GLU- 36 18.89 +/- 2.22 0.002% * 0.0627% (0.21 0.02 0.02) = 0.000% HE1 HIS 122 - HB3 GLU- 29 22.79 +/- 2.02 0.001% * 0.2024% (0.69 0.02 0.02) = 0.000% HN ASP- 86 - QB GLU- 36 19.75 +/- 0.41 0.001% * 0.0762% (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 = 0.904, support = 4.35, residual support = 91.5: O T HG2 GLU- 29 - HB3 GLU- 29 2.87 +/- 0.14 29.568% * 95.1378% (0.99 10.00 4.35 92.39) = 90.850% kept O T HG2 GLU- 36 - QB GLU- 36 2.47 +/- 0.07 70.396% * 4.0244% (0.04 10.00 4.29 82.91) = 9.150% kept T HG2 GLU- 29 - QB GLU- 36 9.48 +/- 0.49 0.023% * 0.2947% (0.31 10.00 0.02 0.02) = 0.000% T HG2 GLU- 36 - HB3 GLU- 29 11.28 +/- 0.98 0.009% * 0.1299% (0.14 10.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HB3 GLU- 29 15.73 +/- 0.96 0.001% * 0.0951% (0.99 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HB3 GLU- 29 18.11 +/- 0.84 0.000% * 0.0543% (0.57 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - QB GLU- 36 17.76 +/- 0.59 0.001% * 0.0295% (0.31 1.00 0.02 0.02) = 0.000% HG3 MET 96 - HB3 GLU- 29 17.74 +/- 0.80 0.001% * 0.0267% (0.28 1.00 0.02 0.02) = 0.000% HG3 MET 96 - QB GLU- 36 16.41 +/- 0.69 0.001% * 0.0083% (0.09 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HB3 GLU- 29 24.41 +/- 0.74 0.000% * 0.0659% (0.69 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - QB GLU- 36 21.21 +/- 0.31 0.000% * 0.0168% (0.18 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - QB GLU- 36 22.87 +/- 0.49 0.000% * 0.0204% (0.21 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HB3 GLU- 29 27.54 +/- 0.97 0.000% * 0.0543% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 107 - HB3 GLU- 29 23.73 +/- 0.55 0.000% * 0.0190% (0.20 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - QB GLU- 36 26.24 +/- 1.14 0.000% * 0.0168% (0.18 1.00 0.02 0.02) = 0.000% HB VAL 107 - QB GLU- 36 22.24 +/- 0.33 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 = 0.02, residual support = 0.02: QD LYS+ 33 - HA GLN 30 4.20 +/- 0.41 99.912% * 23.5232% (0.95 0.02 0.02) = 99.959% kept HD2 LYS+ 74 - HA GLN 30 14.42 +/- 0.27 0.070% * 9.3329% (0.38 0.02 0.02) = 0.028% QB ALA 57 - HA GLN 30 19.08 +/- 0.31 0.013% * 17.0813% (0.69 0.02 0.02) = 0.010% HB3 LEU 123 - HA GLN 30 25.15 +/- 1.23 0.003% * 23.5232% (0.95 0.02 0.02) = 0.003% HD3 LYS+ 111 - HA GLN 30 30.42 +/- 0.51 0.001% * 18.0571% (0.73 0.02 0.02) = 0.001% HG3 ARG+ 54 - HA GLN 30 28.35 +/- 0.77 0.001% * 8.4823% (0.34 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 9 structures by 0.56 A, eliminated. Peak unassigned. Peak 2446 (0.83, 3.84, 58.37 ppm): 5 chemical-shift based assignments, quality = 0.154, support = 0.0199, residual support = 0.0199: QD1 LEU 71 - HA GLN 30 5.05 +/- 1.14 99.800% * 8.2693% (0.15 0.02 0.02) = 99.502% kept QD2 LEU 123 - HA GLN 30 20.87 +/- 1.10 0.037% * 48.0646% (0.90 0.02 0.02) = 0.217% HB3 LEU 104 - HA GLN 30 19.53 +/- 0.46 0.061% * 22.0331% (0.41 0.02 0.02) = 0.163% QD1 LEU 123 - HA GLN 30 18.92 +/- 1.16 0.072% * 8.2693% (0.15 0.02 0.02) = 0.072% HG3 LYS+ 121 - HA GLN 30 22.58 +/- 1.30 0.029% * 13.3638% (0.25 0.02 0.02) = 0.047% Distance limit 3.85 A violated in 12 structures by 1.22 A, eliminated. Peak unassigned. Peak 2447 (8.31, 3.84, 58.37 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 6.46, residual support = 162.4: O HN GLN 30 - HA GLN 30 2.84 +/- 0.01 97.659% * 99.0077% (0.98 6.46 162.41) = 99.996% kept HN GLU- 29 - HA GLN 30 5.30 +/- 0.04 2.320% * 0.1770% (0.57 0.02 24.93) = 0.004% HN GLU- 14 - HA GLN 30 13.26 +/- 1.52 0.013% * 0.2148% (0.69 0.02 0.02) = 0.000% HN LYS+ 99 - HA GLN 30 14.64 +/- 0.40 0.005% * 0.1402% (0.45 0.02 0.02) = 0.000% HN ASP- 86 - HA GLN 30 17.10 +/- 0.45 0.002% * 0.2958% (0.95 0.02 0.02) = 0.000% HE1 HIS 122 - HA GLN 30 18.91 +/- 1.99 0.001% * 0.1645% (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 = 6.67, residual support = 162.4: O HN GLN 30 - HB2 GLN 30 3.46 +/- 0.32 97.065% * 99.0389% (0.98 6.67 162.41) = 99.995% kept HN GLU- 29 - HB2 GLN 30 6.25 +/- 0.37 2.840% * 0.1715% (0.57 0.02 24.93) = 0.005% HN GLU- 14 - HB2 GLN 30 13.39 +/- 1.47 0.042% * 0.2080% (0.69 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 GLN 30 13.43 +/- 0.46 0.032% * 0.1358% (0.45 0.02 0.02) = 0.000% HN ASP- 86 - HB2 GLN 30 15.69 +/- 0.60 0.012% * 0.2865% (0.95 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 GLN 30 16.98 +/- 1.75 0.009% * 0.1593% (0.53 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.07 A, kept. Peak 2449 (8.32, 1.89, 28.09 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 6.93, residual support = 162.4: O HN GLN 30 - HB3 GLN 30 2.43 +/- 0.27 98.764% * 98.4434% (0.65 6.93 162.41) = 99.999% kept HN GLU- 29 - HB3 GLN 30 5.06 +/- 0.32 1.223% * 0.0869% (0.20 0.02 24.93) = 0.001% HN LYS+ 99 - HB3 GLN 30 13.66 +/- 0.47 0.005% * 0.3808% (0.87 0.02 0.02) = 0.000% HN GLU- 14 - HB3 GLN 30 14.74 +/- 1.23 0.003% * 0.4351% (0.99 0.02 0.02) = 0.000% HE1 HIS 122 - HB3 GLN 30 17.71 +/- 2.29 0.002% * 0.4053% (0.92 0.02 0.02) = 0.000% HN ASP- 86 - HB3 GLN 30 14.43 +/- 0.55 0.003% * 0.2485% (0.57 0.02 0.02) = 0.000% Distance limit 3.46 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 = 162.4: HN GLN 30 - HG2 GLN 30 2.99 +/- 0.44 96.307% * 98.5403% (0.65 7.40 162.41) = 99.997% kept HN GLU- 29 - HG2 GLN 30 5.18 +/- 0.47 3.663% * 0.0815% (0.20 0.02 24.93) = 0.003% HN GLU- 14 - HG2 GLN 30 13.78 +/- 1.31 0.016% * 0.4080% (0.99 0.02 0.02) = 0.000% HN LYS+ 99 - HG2 GLN 30 15.79 +/- 0.51 0.006% * 0.3571% (0.87 0.02 0.02) = 0.000% HN ASP- 86 - HG2 GLN 30 15.48 +/- 0.78 0.006% * 0.2331% (0.57 0.02 0.02) = 0.000% HE1 HIS 122 - HG2 GLN 30 18.89 +/- 1.68 0.002% * 0.3800% (0.92 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.02 A, kept. Peak 2451 (7.19, 2.73, 33.78 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 4.53, residual support = 162.4: O HE21 GLN 30 - HG2 GLN 30 3.73 +/- 0.15 99.018% * 98.6528% (0.87 4.53 162.41) = 99.995% kept HD1 TRP 27 - HG2 GLN 30 8.20 +/- 0.58 0.969% * 0.5011% (1.00 0.02 0.02) = 0.005% QD PHE 59 - HG2 GLN 30 16.93 +/- 0.84 0.012% * 0.5011% (1.00 0.02 0.02) = 0.000% HH2 TRP 49 - HG2 GLN 30 26.93 +/- 0.80 0.001% * 0.3450% (0.69 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 2 structures by 0.27 A, kept. Peak 2452 (7.19, 2.03, 33.78 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 3.71, residual support = 162.4: O HE21 GLN 30 - HG3 GLN 30 4.04 +/- 0.30 93.442% * 97.7699% (0.87 3.71 162.41) = 99.991% kept HD1 TRP 27 - HG3 GLN 30 9.18 +/- 0.38 0.752% * 0.6059% (1.00 0.02 0.02) = 0.005% QD PHE 59 - HB2 LYS+ 111 8.03 +/- 0.43 1.691% * 0.1218% (0.20 0.02 0.02) = 0.002% QD PHE 59 - HB2 PRO 93 7.38 +/- 0.38 2.834% * 0.0472% (0.08 0.02 0.02) = 0.001% HH2 TRP 49 - HB2 PRO 93 8.59 +/- 0.62 1.171% * 0.0325% (0.05 0.02 0.02) = 0.000% QD PHE 59 - HG3 GLN 30 17.68 +/- 0.76 0.014% * 0.6059% (1.00 0.02 0.02) = 0.000% HH2 TRP 49 - HB2 LYS+ 111 13.72 +/- 0.83 0.068% * 0.0838% (0.14 0.02 0.02) = 0.000% HD1 TRP 27 - HB2 PRO 93 18.50 +/- 0.46 0.011% * 0.0472% (0.08 0.02 0.02) = 0.000% HE21 GLN 30 - HB2 PRO 93 18.34 +/- 1.25 0.012% * 0.0410% (0.07 0.02 0.02) = 0.000% HH2 TRP 49 - HG3 GLN 30 28.24 +/- 0.80 0.001% * 0.4171% (0.69 0.02 0.02) = 0.000% HD1 TRP 27 - HB2 LYS+ 111 25.08 +/- 0.62 0.002% * 0.1218% (0.20 0.02 0.02) = 0.000% HE21 GLN 30 - HB2 LYS+ 111 25.03 +/- 0.74 0.002% * 0.1059% (0.17 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.46 A, kept. Peak 2453 (8.32, 2.03, 33.78 ppm): 18 chemical-shift based assignments, quality = 0.647, support = 6.21, residual support = 162.4: HN GLN 30 - HG3 GLN 30 2.98 +/- 0.46 96.675% * 97.7060% (0.65 6.21 162.41) = 99.996% kept HN GLU- 29 - HG3 GLN 30 5.25 +/- 0.55 3.253% * 0.0963% (0.20 0.02 24.93) = 0.003% HN GLU- 14 - HG3 GLN 30 12.99 +/- 1.39 0.031% * 0.4822% (0.99 0.02 0.02) = 0.000% HN LYS+ 99 - HG3 GLN 30 16.01 +/- 0.43 0.006% * 0.4220% (0.87 0.02 0.02) = 0.000% HE1 HIS 122 - HG3 GLN 30 19.28 +/- 2.02 0.004% * 0.4491% (0.92 0.02 0.02) = 0.000% HN ASP- 86 - HG3 GLN 30 16.66 +/- 0.58 0.004% * 0.2754% (0.57 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 LYS+ 111 15.55 +/- 0.50 0.007% * 0.0903% (0.19 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 PRO 93 16.20 +/- 0.77 0.006% * 0.0350% (0.07 0.02 0.02) = 0.000% HN ASP- 86 - HB2 PRO 93 15.62 +/- 0.30 0.007% * 0.0215% (0.04 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 LYS+ 111 20.00 +/- 0.46 0.002% * 0.0848% (0.17 0.02 0.02) = 0.000% HN ASP- 86 - HB2 LYS+ 111 21.25 +/- 0.42 0.001% * 0.0554% (0.11 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 PRO 93 19.88 +/- 0.20 0.002% * 0.0329% (0.07 0.02 0.02) = 0.000% HN GLN 30 - HB2 PRO 93 21.35 +/- 0.52 0.001% * 0.0245% (0.05 0.02 0.02) = 0.000% HN GLN 30 - HB2 LYS+ 111 27.90 +/- 0.41 0.000% * 0.0633% (0.13 0.02 0.02) = 0.000% HN GLU- 14 - HB2 PRO 93 26.58 +/- 0.78 0.000% * 0.0376% (0.08 0.02 0.02) = 0.000% HN GLU- 14 - HB2 LYS+ 111 32.36 +/- 0.84 0.000% * 0.0969% (0.20 0.02 0.02) = 0.000% HN GLU- 29 - HB2 PRO 93 22.75 +/- 0.52 0.001% * 0.0075% (0.02 0.02 0.02) = 0.000% HN GLU- 29 - HB2 LYS+ 111 29.57 +/- 0.45 0.000% * 0.0194% (0.04 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 1 structures by 0.05 A, kept. Peak 2454 (0.81, 1.89, 28.09 ppm): 5 chemical-shift based assignments, quality = 0.169, support = 5.05, residual support = 44.7: HG LEU 31 - HB3 GLN 30 4.18 +/- 0.43 52.725% * 74.0425% (0.15 1.00 5.84 52.07) = 84.322% kept QD2 LEU 73 - HB3 GLN 30 4.20 +/- 0.81 47.263% * 15.3572% (0.25 1.00 0.75 4.87) = 15.677% kept T QD1 ILE 56 - HB3 GLN 30 18.62 +/- 0.25 0.005% * 7.9942% (0.49 10.00 0.02 0.02) = 0.001% HG3 LYS+ 121 - HB3 GLN 30 21.17 +/- 1.31 0.003% * 1.6098% (0.98 1.00 0.02 0.02) = 0.000% QD2 LEU 123 - HB3 GLN 30 20.14 +/- 1.18 0.003% * 0.9961% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.13 A, kept. Peak 2455 (0.59, 1.89, 28.09 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 2.97, residual support = 4.87: QD1 LEU 73 - HB3 GLN 30 2.20 +/- 0.29 99.774% * 96.6862% (0.87 2.97 4.87) = 99.999% kept QD2 LEU 80 - HB3 GLN 30 7.67 +/- 1.00 0.119% * 0.7443% (0.99 0.02 0.02) = 0.001% QG1 VAL 83 - HB3 GLN 30 7.54 +/- 0.66 0.099% * 0.3087% (0.41 0.02 0.02) = 0.000% QD1 LEU 63 - HB3 GLN 30 12.61 +/- 0.54 0.004% * 0.6514% (0.87 0.02 0.02) = 0.000% QD1 LEU 104 - HB3 GLN 30 14.31 +/- 0.99 0.002% * 0.6514% (0.87 0.02 0.02) = 0.000% QD2 LEU 63 - HB3 GLN 30 13.66 +/- 0.91 0.003% * 0.2088% (0.28 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 GLN 30 19.09 +/- 0.57 0.000% * 0.7493% (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 = 0.781, support = 0.02, residual support = 0.02: QD2 LEU 123 - HB2 GLN 30 19.32 +/- 1.08 34.350% * 54.6388% (0.97 0.02 0.02) = 60.802% kept HG3 LYS+ 121 - HB2 GLN 30 20.71 +/- 1.18 22.821% * 36.6255% (0.65 0.02 0.02) = 27.078% kept QD1 ILE 56 - HB2 GLN 30 18.52 +/- 0.38 42.828% * 8.7356% (0.15 0.02 0.02) = 12.120% kept Distance limit 3.37 A violated in 20 structures by 12.69 A, eliminated. Peak unassigned. Peak 2457 (0.59, 2.04, 28.09 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 1.56, residual support = 4.87: QD1 LEU 73 - HB2 GLN 30 2.10 +/- 0.30 99.936% * 93.8852% (0.87 1.56 4.87) = 99.999% kept QD2 LEU 80 - HB2 GLN 30 8.83 +/- 0.88 0.025% * 1.3734% (0.99 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 GLN 30 8.71 +/- 0.71 0.031% * 0.5697% (0.41 0.02 0.02) = 0.000% QD1 LEU 63 - HB2 GLN 30 12.23 +/- 0.47 0.004% * 1.2019% (0.87 0.02 0.02) = 0.000% QD1 LEU 104 - HB2 GLN 30 13.90 +/- 0.76 0.002% * 1.2019% (0.87 0.02 0.02) = 0.000% QD2 LEU 63 - HB2 GLN 30 13.10 +/- 1.07 0.002% * 0.3853% (0.28 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 GLN 30 18.76 +/- 0.62 0.000% * 1.3826% (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 = 4.68, residual support = 162.4: O T HA GLN 30 - HG3 GLN 30 2.46 +/- 0.33 95.447% * 98.6729% (0.65 10.00 4.68 162.41) = 100.000% kept T HD3 PRO 52 - HB2 PRO 93 6.84 +/- 0.47 0.298% * 0.0863% (0.06 10.00 0.02 1.30) = 0.000% HB2 CYS 53 - HB2 PRO 93 4.48 +/- 0.31 4.010% * 0.0030% (0.02 1.00 0.02 0.02) = 0.000% HB THR 39 - HG3 GLN 30 11.10 +/- 0.77 0.016% * 0.1166% (0.76 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HG3 GLN 30 11.04 +/- 0.69 0.015% * 0.0925% (0.61 1.00 0.02 0.02) = 0.000% QB SER 13 - HG3 GLN 30 13.73 +/- 2.12 0.009% * 0.1221% (0.80 1.00 0.02 0.02) = 0.000% HB THR 118 - HB2 LYS+ 111 7.72 +/- 0.49 0.129% * 0.0076% (0.05 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HG3 GLN 30 14.69 +/- 1.02 0.003% * 0.1512% (0.99 1.00 0.02 0.02) = 0.000% HA ILE 89 - HB2 PRO 93 9.26 +/- 0.38 0.048% * 0.0072% (0.05 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HB2 LYS+ 111 13.77 +/- 0.56 0.004% * 0.0223% (0.15 1.00 0.02 0.02) = 0.000% HA ILE 89 - HG3 GLN 30 19.40 +/- 0.64 0.001% * 0.0925% (0.61 1.00 0.02 0.02) = 0.000% HA ILE 89 - HB2 LYS+ 111 14.92 +/- 0.45 0.002% * 0.0186% (0.12 1.00 0.02 0.02) = 0.000% HB THR 118 - HB2 PRO 93 11.70 +/- 0.31 0.010% * 0.0030% (0.02 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HB2 LYS+ 111 13.85 +/- 0.19 0.004% * 0.0076% (0.05 1.00 0.02 0.02) = 0.000% T HA GLN 30 - HB2 PRO 93 22.16 +/- 0.58 0.000% * 0.0769% (0.05 10.00 0.02 0.02) = 0.000% HB2 CYS 53 - HG3 GLN 30 21.67 +/- 0.90 0.000% * 0.0380% (0.25 1.00 0.02 0.02) = 0.000% T HA GLN 30 - HB2 LYS+ 111 28.28 +/- 0.49 0.000% * 0.1983% (0.13 10.00 0.02 0.02) = 0.000% HD3 PRO 52 - HG3 GLN 30 26.39 +/- 0.71 0.000% * 0.1108% (0.73 1.00 0.02 0.02) = 0.000% HB THR 118 - HG3 GLN 30 22.65 +/- 0.74 0.000% * 0.0380% (0.25 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HB2 PRO 93 18.71 +/- 0.59 0.001% * 0.0118% (0.08 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HB2 LYS+ 111 26.06 +/- 0.61 0.000% * 0.0304% (0.20 1.00 0.02 0.02) = 0.000% HB THR 39 - HB2 LYS+ 111 25.81 +/- 0.47 0.000% * 0.0234% (0.15 1.00 0.02 0.02) = 0.000% HB THR 39 - HB2 PRO 93 23.05 +/- 0.55 0.000% * 0.0091% (0.06 1.00 0.02 0.02) = 0.000% QB SER 13 - HB2 PRO 93 25.40 +/- 1.22 0.000% * 0.0095% (0.06 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HB2 LYS+ 111 28.67 +/- 0.51 0.000% * 0.0186% (0.12 1.00 0.02 0.02) = 0.000% QB SER 13 - HB2 LYS+ 111 30.44 +/- 1.26 0.000% * 0.0245% (0.16 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HB2 PRO 93 25.57 +/- 0.75 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 = 1.39, residual support = 13.1: HZ2 TRP 27 - QD1 LEU 31 2.46 +/- 0.19 99.989% * 99.7448% (0.87 1.39 13.06) = 100.000% kept HZ PHE 72 - QD1 LEU 31 11.96 +/- 0.95 0.011% * 0.2552% (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 = 0.782, support = 0.72, residual support = 3.88: HZ2 TRP 87 - QD1 LEU 31 3.56 +/- 0.26 85.690% * 54.3627% (0.76 0.75 2.14) = 88.984% kept HD21 ASN 28 - QD1 LEU 31 4.98 +/- 0.51 13.880% * 41.5303% (0.92 0.47 17.93) = 11.011% kept HN ALA 84 - QD1 LEU 31 9.20 +/- 0.47 0.300% * 0.5274% (0.28 0.02 0.02) = 0.003% QE PHE 60 - QD1 LEU 31 11.36 +/- 0.60 0.098% * 0.3754% (0.20 0.02 0.02) = 0.001% HN LEU 63 - QD1 LEU 31 14.72 +/- 0.78 0.021% * 1.4497% (0.76 0.02 0.02) = 0.001% HN ILE 56 - QD1 LEU 31 18.56 +/- 0.54 0.005% * 1.2271% (0.65 0.02 0.02) = 0.000% HN LYS+ 111 - QD1 LEU 31 17.73 +/- 0.50 0.006% * 0.5274% (0.28 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.01 A, kept. Peak 2461 (7.82, 0.00, 23.44 ppm): 3 chemical-shift based assignments, quality = 0.829, support = 0.0198, residual support = 0.0198: HN ALA 88 - QD1 LEU 31 10.41 +/- 0.37 56.752% * 52.6698% (0.97 0.02 0.02) = 78.565% kept HN ASP- 105 - QD1 LEU 31 10.99 +/- 0.69 42.216% * 18.6164% (0.34 0.02 0.02) = 20.657% kept HN PHE 55 - QD1 LEU 31 20.26 +/- 0.53 1.031% * 28.7138% (0.53 0.02 0.02) = 0.778% Distance limit 4.10 A violated in 20 structures by 5.35 A, eliminated. Peak unassigned. Peak 2462 (7.86, 0.79, 27.16 ppm): 5 chemical-shift based assignments, quality = 0.669, support = 7.69, residual support = 232.8: HN LEU 31 - HG LEU 31 2.58 +/- 0.42 99.952% * 99.1406% (0.67 7.69 232.79) = 100.000% kept HN LYS+ 38 - HG LEU 31 11.08 +/- 0.63 0.046% * 0.1997% (0.52 0.02 0.02) = 0.000% HN ASP- 62 - HG LEU 31 19.46 +/- 0.89 0.001% * 0.2768% (0.72 0.02 0.02) = 0.000% HN ARG+ 54 - HG LEU 31 24.25 +/- 0.44 0.000% * 0.3059% (0.79 0.02 0.02) = 0.000% HN PHE 55 - HG LEU 31 24.83 +/- 0.51 0.000% * 0.0770% (0.20 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 1 structures by 0.05 A, kept. Peak 2463 (7.88, 1.12, 40.94 ppm): 4 chemical-shift based assignments, quality = 0.341, support = 7.15, residual support = 232.8: O HN LEU 31 - HB3 LEU 31 3.53 +/- 0.01 99.567% * 98.2494% (0.34 7.15 232.79) = 99.996% kept HN LYS+ 38 - HB3 LEU 31 8.79 +/- 0.33 0.429% * 0.8038% (1.00 0.02 0.02) = 0.004% HN ASP- 62 - HB3 LEU 31 20.38 +/- 0.66 0.003% * 0.3312% (0.41 0.02 0.02) = 0.000% HN ARG+ 54 - HB3 LEU 31 26.00 +/- 0.44 0.001% * 0.6157% (0.76 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.15 A, kept. Peak 2464 (8.07, 1.12, 40.94 ppm): 5 chemical-shift based assignments, quality = 0.767, support = 5.74, residual support = 43.0: HN GLN 32 - HB3 LEU 31 3.78 +/- 0.14 85.347% * 80.6792% (0.76 5.92 44.48) = 96.174% kept HN ALA 34 - HB3 LEU 31 5.14 +/- 0.22 14.606% * 18.7547% (0.84 1.26 4.91) = 3.826% kept HN LEU 80 - HB3 LEU 31 14.76 +/- 0.40 0.025% * 0.2589% (0.73 0.02 0.02) = 0.000% HN SER 85 - HB3 LEU 31 15.10 +/- 0.56 0.022% * 0.1338% (0.38 0.02 0.02) = 0.000% HN CYS 53 - HB3 LEU 31 24.41 +/- 0.42 0.001% * 0.1735% (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 = 2.54, residual support = 17.9: T HA ASN 28 - HB2 LEU 31 2.50 +/- 0.30 99.645% * 98.0556% (0.73 10.00 2.54 17.93) = 99.998% kept T HA ALA 34 - HB2 LEU 31 7.89 +/- 0.17 0.124% * 1.2110% (0.90 10.00 0.02 4.91) = 0.002% HA1 GLY 101 - HB2 LEU 31 8.52 +/- 1.76 0.133% * 0.1338% (0.99 1.00 0.02 0.02) = 0.000% HA THR 26 - HB2 LEU 31 8.06 +/- 0.25 0.097% * 0.1032% (0.76 1.00 0.02 0.02) = 0.000% HA LEU 115 - HB2 LEU 31 22.34 +/- 0.63 0.000% * 0.1032% (0.76 1.00 0.02 0.02) = 0.000% T HA ALA 124 - HB2 LEU 31 25.37 +/- 1.23 0.000% * 0.2084% (0.15 10.00 0.02 0.02) = 0.000% HA GLU- 114 - HB2 LEU 31 25.24 +/- 0.57 0.000% * 0.1338% (0.99 1.00 0.02 0.02) = 0.000% HA CYS 53 - HB2 LEU 31 23.30 +/- 0.36 0.000% * 0.0208% (0.15 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HB2 LEU 31 26.60 +/- 0.48 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 = 7.15, residual support = 232.8: O HN LEU 31 - HB2 LEU 31 2.50 +/- 0.13 99.970% * 98.2494% (0.34 7.15 232.79) = 100.000% kept HN LYS+ 38 - HB2 LEU 31 9.79 +/- 0.21 0.029% * 0.8038% (1.00 0.02 0.02) = 0.000% HN ASP- 62 - HB2 LEU 31 21.08 +/- 0.62 0.000% * 0.3312% (0.41 0.02 0.02) = 0.000% HN ARG+ 54 - HB2 LEU 31 26.32 +/- 0.36 0.000% * 0.6157% (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 = 5.92, residual support = 44.5: HN GLN 32 - HB2 LEU 31 2.74 +/- 0.19 98.444% * 98.9406% (0.76 5.92 44.48) = 99.994% kept HN ALA 34 - HB2 LEU 31 5.56 +/- 0.09 1.546% * 0.3651% (0.84 0.02 4.91) = 0.006% HN LEU 80 - HB2 LEU 31 13.86 +/- 0.33 0.006% * 0.3174% (0.73 0.02 0.02) = 0.000% HN SER 85 - HB2 LEU 31 14.84 +/- 0.42 0.004% * 0.1641% (0.38 0.02 0.02) = 0.000% HN CYS 53 - HB2 LEU 31 24.71 +/- 0.36 0.000% * 0.2128% (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 = 7.15, residual support = 232.8: O HN LEU 31 - HA LEU 31 2.76 +/- 0.03 99.825% * 98.2494% (0.34 7.15 232.79) = 99.999% kept HN LYS+ 38 - HA LEU 31 7.99 +/- 0.20 0.173% * 0.8038% (1.00 0.02 0.02) = 0.001% HN ASP- 62 - HA LEU 31 18.90 +/- 0.49 0.001% * 0.3312% (0.41 0.02 0.02) = 0.000% HN ARG+ 54 - HA LEU 31 25.32 +/- 0.36 0.000% * 0.6157% (0.76 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 2470 (8.07, 3.61, 58.19 ppm): 5 chemical-shift based assignments, quality = 0.793, support = 4.22, residual support = 28.6: O HN GLN 32 - HA LEU 31 3.60 +/- 0.03 31.607% * 76.0207% (0.76 5.92 44.48) = 59.979% kept HN ALA 34 - HA LEU 31 3.16 +/- 0.16 68.382% * 23.4458% (0.84 1.67 4.91) = 40.021% kept HN LEU 80 - HA LEU 31 14.96 +/- 0.43 0.006% * 0.2439% (0.73 0.02 0.02) = 0.000% HN SER 85 - HA LEU 31 16.31 +/- 0.55 0.004% * 0.1261% (0.38 0.02 0.02) = 0.000% HN CYS 53 - HA LEU 31 23.94 +/- 0.35 0.000% * 0.1635% (0.49 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 2471 (0.60, 3.61, 58.19 ppm): 7 chemical-shift based assignments, quality = 0.487, support = 1.22, residual support = 3.29: QD1 LEU 73 - HA LEU 31 3.62 +/- 0.16 98.814% * 87.6997% (0.49 1.22 3.29) = 99.968% kept QG1 VAL 83 - HA LEU 31 8.50 +/- 0.69 0.684% * 2.3567% (0.80 0.02 0.02) = 0.019% QD2 LEU 80 - HA LEU 31 9.82 +/- 0.83 0.287% * 2.5530% (0.87 0.02 0.02) = 0.008% QD1 LEU 104 - HA LEU 31 11.73 +/- 0.78 0.105% * 2.9171% (0.99 0.02 0.02) = 0.004% QD1 LEU 63 - HA LEU 31 12.37 +/- 0.47 0.067% * 1.4326% (0.49 0.02 0.02) = 0.001% QG2 ILE 89 - HA LEU 31 13.47 +/- 0.39 0.039% * 0.5825% (0.20 0.02 0.02) = 0.000% QD2 LEU 115 - HA LEU 31 19.04 +/- 0.60 0.005% * 2.4584% (0.84 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.03 A, kept. Peak 2472 (7.73, 0.08, 20.84 ppm): 7 chemical-shift based assignments, quality = 0.526, support = 3.11, residual support = 11.5: HD1 TRP 87 - QG2 VAL 83 2.54 +/- 0.48 98.684% * 95.5546% (0.53 3.11 11.46) = 99.988% kept HN TRP 27 - QG2 VAL 83 6.70 +/- 0.49 0.625% * 1.1662% (1.00 0.02 4.90) = 0.008% HE3 TRP 87 - QG2 VAL 83 6.26 +/- 0.45 0.568% * 0.5228% (0.45 0.02 11.46) = 0.003% HN ALA 91 - QG2 VAL 83 8.72 +/- 0.55 0.108% * 0.9741% (0.84 0.02 0.02) = 0.001% HN ALA 61 - QG2 VAL 83 13.84 +/- 0.58 0.005% * 0.8912% (0.76 0.02 0.02) = 0.000% HN THR 39 - QG2 VAL 83 14.79 +/- 0.60 0.004% * 0.6602% (0.57 0.02 0.02) = 0.000% HN GLU- 36 - QG2 VAL 83 13.94 +/- 0.48 0.006% * 0.2308% (0.20 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.03 A, kept. Peak 2473 (6.72, 0.08, 20.84 ppm): 1 chemical-shift based assignment, quality = 0.897, support = 0.02, residual support = 0.02: HZ PHE 72 - QG2 VAL 83 13.76 +/- 0.83 100.000% *100.0000% (0.90 0.02 0.02) = 100.000% kept Distance limit 3.04 A violated in 20 structures by 10.72 A, eliminated. Peak unassigned. Peak 2474 (7.17, 0.15, 20.83 ppm): 4 chemical-shift based assignments, quality = 0.438, support = 0.02, residual support = 0.02: QD PHE 59 - QG2 VAL 42 6.20 +/- 0.50 87.390% * 17.5479% (0.39 0.02 0.02) = 80.916% kept HE21 GLN 30 - QG2 VAL 42 8.90 +/- 0.92 11.001% * 30.1124% (0.67 0.02 0.02) = 17.480% kept HD1 TRP 27 - QG2 VAL 42 12.33 +/- 0.58 1.481% * 17.5479% (0.39 0.02 0.02) = 1.371% kept HH2 TRP 49 - QG2 VAL 42 18.60 +/- 0.59 0.127% * 34.7918% (0.77 0.02 0.02) = 0.233% Distance limit 3.22 A violated in 20 structures by 2.84 A, eliminated. Peak unassigned. Peak 2475 (0.98, 0.15, 20.83 ppm): 8 chemical-shift based assignments, quality = 0.788, support = 0.322, residual support = 1.39: QD2 LEU 40 - QG2 VAL 42 3.51 +/- 1.04 57.813% * 65.1599% (0.79 1.00 0.34 1.45) = 95.847% kept QD1 LEU 67 - QG2 VAL 42 3.88 +/- 0.84 34.550% * 3.9116% (0.80 1.00 0.02 0.02) = 3.439% kept T HB VAL 75 - QG2 VAL 42 9.43 +/- 1.17 0.694% * 19.0821% (0.39 10.00 0.02 0.02) = 0.337% QD2 LEU 71 - QG2 VAL 42 6.81 +/- 0.50 2.957% * 1.9082% (0.39 1.00 0.02 2.29) = 0.144% HG3 LYS+ 74 - QG2 VAL 42 9.39 +/- 1.61 1.138% * 3.7084% (0.76 1.00 0.02 0.02) = 0.107% QG2 ILE 103 - QG2 VAL 42 7.32 +/- 0.80 0.662% * 3.8856% (0.79 1.00 0.02 0.02) = 0.065% QG2 ILE 119 - QG2 VAL 42 7.21 +/- 0.63 1.386% * 0.8728% (0.18 1.00 0.02 0.02) = 0.031% QD1 ILE 103 - QG2 VAL 42 7.44 +/- 1.14 0.801% * 1.4713% (0.30 1.00 0.02 0.02) = 0.030% Distance limit 2.95 A violated in 5 structures by 0.40 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 = 0.926, support = 3.81, residual support = 12.6: T HZ2 TRP 27 - QD2 LEU 31 3.45 +/- 0.35 35.318% * 96.0025% (0.99 10.00 4.01 13.06) = 92.914% kept T HZ2 TRP 27 - QG2 VAL 43 3.05 +/- 0.60 64.682% * 3.9975% (0.07 10.00 1.23 6.68) = 7.086% kept Distance limit 3.20 A violated in 0 structures by 0.01 A, kept. Peak 2477 (6.64, 0.07, 21.81 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 3.2, residual support = 52.1: HE22 GLN 30 - QD2 LEU 31 3.97 +/- 0.14 92.972% * 99.1230% (0.90 3.20 52.07) = 99.996% kept HE22 GLN 30 - QG2 VAL 43 6.38 +/- 0.92 6.831% * 0.0419% (0.06 0.02 0.02) = 0.003% HD22 ASN 69 - QD2 LEU 31 13.03 +/- 1.22 0.094% * 0.4463% (0.65 0.02 0.02) = 0.000% HN TRP 49 - QD2 LEU 31 18.74 +/- 0.19 0.009% * 0.3358% (0.49 0.02 0.02) = 0.000% HD22 ASN 69 - QG2 VAL 43 14.29 +/- 0.84 0.048% * 0.0302% (0.04 0.02 0.02) = 0.000% HN TRP 49 - QG2 VAL 43 14.11 +/- 0.24 0.047% * 0.0227% (0.03 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 2 structures by 0.30 A, kept. Peak 2478 (4.68, 0.06, 21.48 ppm): 6 chemical-shift based assignments, quality = 0.499, support = 3.0, residual support = 59.4: O T HA VAL 43 - QG2 VAL 43 2.24 +/- 0.23 99.391% * 99.3737% (0.50 10.00 3.00 59.38) = 99.998% kept T HA VAL 43 - QD2 LEU 31 5.61 +/- 0.38 0.512% * 0.2851% (0.14 10.00 0.02 0.02) = 0.001% HA HIS 22 - QG2 VAL 43 7.94 +/- 0.85 0.062% * 0.1356% (0.68 1.00 0.02 0.02) = 0.000% HA HIS 22 - QD2 LEU 31 9.18 +/- 0.46 0.027% * 0.0389% (0.20 1.00 0.02 0.02) = 0.000% HA ASN 69 - QG2 VAL 43 13.97 +/- 0.31 0.002% * 0.1295% (0.65 1.00 0.02 0.02) = 0.000% HA ASN 69 - QD2 LEU 31 12.34 +/- 0.73 0.005% * 0.0371% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 3.29 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 = 0.277, support = 1.87, residual support = 10.7: T HZ3 TRP 27 - QD2 LEU 31 2.75 +/- 0.35 39.126% * 72.0961% (0.14 10.00 1.79 13.06) = 62.415% kept HZ3 TRP 27 - QG2 VAL 43 2.58 +/- 0.73 60.874% * 27.9039% (0.50 1.00 1.99 6.68) = 37.585% kept Distance limit 2.89 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 = 0.913, support = 4.36, residual support = 42.4: HN GLN 32 - QG GLN 32 3.29 +/- 0.69 92.873% * 84.0145% (0.92 4.38 42.99) = 98.611% kept HN ALA 34 - QG GLN 32 5.64 +/- 0.37 7.112% * 15.4473% (0.22 3.34 0.41) = 1.389% kept HN SER 85 - QG GLN 32 17.67 +/- 1.38 0.005% * 0.4012% (0.97 0.02 0.02) = 0.000% HN LEU 80 - QG GLN 32 15.95 +/- 1.19 0.008% * 0.0641% (0.15 0.02 0.02) = 0.000% HN THR 94 - QG GLN 32 20.85 +/- 0.91 0.002% * 0.0728% (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 = 4.19, residual support = 43.0: O HN GLN 32 - QB GLN 32 2.20 +/- 0.13 99.319% * 99.2210% (0.92 4.19 42.99) = 99.999% kept HN ALA 34 - QB GLN 32 5.12 +/- 0.12 0.680% * 0.1143% (0.22 0.02 0.41) = 0.001% HN SER 85 - QB GLN 32 17.12 +/- 0.65 0.000% * 0.4955% (0.97 0.02 0.02) = 0.000% HN LEU 80 - QB GLN 32 15.13 +/- 0.44 0.001% * 0.0792% (0.15 0.02 0.02) = 0.000% HN THR 94 - QB GLN 32 20.20 +/- 0.39 0.000% * 0.0899% (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 = 0.209, support = 6.13, residual support = 70.7: O HN GLU- 29 - HA GLU- 29 2.71 +/- 0.01 83.104% * 27.4794% (0.14 6.23 92.39) = 67.805% kept O HN GLN 30 - HA GLU- 29 3.57 +/- 0.02 15.990% * 67.7947% (0.36 5.93 24.93) = 32.187% kept HN GLN 30 - HA GLN 32 6.62 +/- 0.16 0.394% * 0.3516% (0.55 0.02 1.78) = 0.004% HN GLN 30 - HA LYS+ 33 7.55 +/- 0.27 0.183% * 0.3618% (0.57 0.02 0.02) = 0.002% HN GLU- 29 - HA GLN 32 7.20 +/- 0.23 0.241% * 0.1355% (0.21 0.02 0.11) = 0.001% HN GLU- 29 - HA LYS+ 33 9.09 +/- 0.33 0.060% * 0.1395% (0.22 0.02 0.02) = 0.000% HN LYS+ 99 - HA GLN 32 12.59 +/- 0.52 0.009% * 0.3189% (0.50 0.02 0.02) = 0.000% HN GLU- 14 - HA LYS+ 33 14.22 +/- 1.83 0.006% * 0.4171% (0.65 0.02 0.02) = 0.000% HN LYS+ 99 - HA LYS+ 33 13.85 +/- 0.34 0.005% * 0.3281% (0.51 0.02 0.02) = 0.000% HN GLU- 14 - HA GLU- 29 17.03 +/- 1.67 0.002% * 0.2638% (0.41 0.02 0.02) = 0.000% HN ASP- 86 - HA GLN 32 17.07 +/- 0.49 0.001% * 0.3189% (0.50 0.02 0.02) = 0.000% HN GLU- 14 - HA GLN 32 18.25 +/- 1.69 0.001% * 0.4053% (0.63 0.02 0.02) = 0.000% HN ASP- 86 - HA GLU- 29 16.62 +/- 0.43 0.002% * 0.2075% (0.32 0.02 0.02) = 0.000% HN LYS+ 99 - HA GLU- 29 16.75 +/- 0.44 0.002% * 0.2075% (0.32 0.02 0.02) = 0.000% HE1 HIS 122 - HA LYS+ 33 19.65 +/- 2.23 0.001% * 0.3618% (0.57 0.02 0.02) = 0.000% HE1 HIS 122 - HA GLN 32 20.46 +/- 2.81 0.001% * 0.3516% (0.55 0.02 0.02) = 0.000% HN ASP- 86 - HA LYS+ 33 20.51 +/- 0.50 0.000% * 0.3281% (0.51 0.02 0.02) = 0.000% HE1 HIS 122 - HA GLU- 29 22.76 +/- 2.34 0.000% * 0.2288% (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 = 0.385, support = 4.06, residual support = 41.1: O HN GLN 32 - HA GLN 32 2.72 +/- 0.02 85.515% * 41.9907% (0.39 4.13 42.99) = 95.079% kept HN GLN 32 - HA GLU- 29 3.74 +/- 0.15 12.900% * 8.5300% (0.25 1.29 0.11) = 2.914% kept HN GLN 32 - HA LYS+ 33 5.30 +/- 0.03 1.580% * 47.9748% (0.40 4.59 13.11) = 2.007% kept HN SER 85 - HA GLN 32 18.89 +/- 0.51 0.001% * 0.3313% (0.63 0.02 0.02) = 0.000% HN SER 85 - HA GLU- 29 17.82 +/- 0.39 0.001% * 0.2156% (0.41 0.02 0.02) = 0.000% HN SER 85 - HA LYS+ 33 22.12 +/- 0.50 0.000% * 0.3410% (0.65 0.02 0.02) = 0.000% HN THR 94 - HA GLN 32 21.91 +/- 0.34 0.000% * 0.1747% (0.33 0.02 0.02) = 0.000% HN GLU- 79 - HA GLU- 29 17.73 +/- 0.24 0.001% * 0.0360% (0.07 0.02 0.02) = 0.000% HN THR 94 - HA LYS+ 33 23.25 +/- 0.40 0.000% * 0.1798% (0.34 0.02 0.02) = 0.000% HN THR 94 - HA GLU- 29 21.73 +/- 0.28 0.000% * 0.1137% (0.22 0.02 0.02) = 0.000% HN GLU- 79 - HA GLN 32 20.73 +/- 0.33 0.000% * 0.0554% (0.11 0.02 0.02) = 0.000% HN GLU- 79 - HA LYS+ 33 22.37 +/- 0.43 0.000% * 0.0570% (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 = 0.663, support = 5.76, residual support = 151.9: O HN LYS+ 33 - HA LYS+ 33 2.85 +/- 0.02 76.950% * 83.2971% (0.69 5.83 158.74) = 95.284% kept O HN LYS+ 33 - HA GLN 32 3.55 +/- 0.01 20.316% * 15.6043% (0.18 4.25 13.11) = 4.713% kept HN LYS+ 33 - HA GLU- 29 5.03 +/- 0.30 2.707% * 0.0798% (0.19 0.02 0.02) = 0.003% HN CYS 21 - HA LYS+ 33 14.44 +/- 0.43 0.005% * 0.3730% (0.90 0.02 0.02) = 0.000% HN CYS 21 - HA GLU- 29 11.76 +/- 0.28 0.016% * 0.1041% (0.25 0.02 0.02) = 0.000% HN CYS 21 - HA GLN 32 14.33 +/- 0.33 0.005% * 0.0959% (0.23 0.02 0.02) = 0.000% HN ILE 119 - HA LYS+ 33 24.78 +/- 0.44 0.000% * 0.1864% (0.45 0.02 0.02) = 0.000% HN ILE 89 - HA LYS+ 33 22.48 +/- 0.37 0.000% * 0.1037% (0.25 0.02 0.02) = 0.000% HN ILE 89 - HA GLU- 29 19.41 +/- 0.25 0.001% * 0.0290% (0.07 0.02 0.02) = 0.000% HN ILE 89 - HA GLN 32 19.60 +/- 0.33 0.001% * 0.0267% (0.06 0.02 0.02) = 0.000% HN ILE 119 - HA GLN 32 24.96 +/- 0.55 0.000% * 0.0479% (0.12 0.02 0.02) = 0.000% HN ILE 119 - HA GLU- 29 27.00 +/- 0.50 0.000% * 0.0521% (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 = 0.401, support = 0.02, residual support = 0.02: HE3 TRP 27 - QB LYS+ 33 8.70 +/- 0.49 91.049% * 5.4417% (0.14 0.02 0.02) = 63.269% kept QD PHE 60 - QB LYS+ 33 14.03 +/- 0.26 5.419% * 37.1179% (0.92 0.02 0.02) = 25.685% kept HN LYS+ 66 - QB LYS+ 33 16.14 +/- 0.52 2.464% * 18.0271% (0.45 0.02 0.02) = 5.672% kept HN LYS+ 81 - QB LYS+ 33 18.28 +/- 0.82 1.068% * 39.4132% (0.98 0.02 0.02) = 5.374% kept Distance limit 3.54 A violated in 20 structures by 5.03 A, eliminated. Peak unassigned. Peak 2488 (7.95, 1.86, 32.27 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 5.75, residual support = 158.7: O HN LYS+ 33 - QB LYS+ 33 2.31 +/- 0.31 99.990% * 99.7334% (0.97 5.75 158.74) = 100.000% kept HN CYS 21 - QB LYS+ 33 10.96 +/- 0.51 0.010% * 0.2036% (0.57 0.02 0.02) = 0.000% HN ILE 119 - QB LYS+ 33 21.08 +/- 0.53 0.000% * 0.0630% (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 = 0.918, support = 5.96, residual support = 46.0: HN ALA 34 - QB LYS+ 33 2.68 +/- 0.16 95.836% * 67.8264% (0.92 6.00 46.71) = 98.008% kept HN GLN 32 - QB LYS+ 33 4.72 +/- 0.34 4.160% * 31.7526% (0.65 4.01 13.11) = 1.992% kept HN LEU 80 - QB LYS+ 33 16.13 +/- 0.73 0.002% * 0.2045% (0.84 0.02 0.02) = 0.000% HN SER 85 - QB LYS+ 33 18.91 +/- 0.66 0.001% * 0.0681% (0.28 0.02 0.02) = 0.000% HN CYS 53 - QB LYS+ 33 24.43 +/- 0.42 0.000% * 0.1485% (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 = 0.404, support = 0.02, residual support = 0.02: HN GLY 16 - QB LYS+ 33 10.89 +/- 0.72 80.315% * 8.4971% (0.20 0.02 0.02) = 55.635% kept HN ILE 103 - QB LYS+ 33 14.98 +/- 0.53 12.848% * 24.3087% (0.57 0.02 0.02) = 25.462% kept HN SER 82 - QB LYS+ 33 17.75 +/- 0.91 4.810% * 34.3809% (0.80 0.02 0.02) = 13.482% kept HN GLN 90 - QB LYS+ 33 20.38 +/- 0.88 2.027% * 32.8133% (0.76 0.02 0.02) = 5.422% kept Distance limit 3.73 A violated in 20 structures by 6.75 A, eliminated. Peak unassigned. Peak 2491 (4.02, 1.55, 25.23 ppm): 24 chemical-shift based assignments, quality = 0.526, support = 5.54, residual support = 158.7: O HA LYS+ 33 - HG2 LYS+ 33 3.85 +/- 0.02 87.993% * 94.2604% (0.53 5.55 158.74) = 99.957% kept HB2 SER 37 - HG2 LYS+ 33 7.14 +/- 1.25 3.990% * 0.5396% (0.84 0.02 0.02) = 0.026% HA GLU- 29 - HG2 LYS+ 33 7.21 +/- 0.85 2.765% * 0.2424% (0.38 0.02 0.02) = 0.008% HB2 SER 82 - QG LYS+ 81 6.57 +/- 0.62 4.320% * 0.0860% (0.13 0.02 13.09) = 0.004% HA VAL 70 - HG2 LYS+ 33 9.61 +/- 1.49 0.549% * 0.5396% (0.84 0.02 0.02) = 0.004% HA VAL 18 - HG2 LYS+ 33 10.82 +/- 0.98 0.212% * 0.2204% (0.34 0.02 0.02) = 0.001% HA1 GLY 16 - HG2 LYS+ 33 13.45 +/- 1.07 0.055% * 0.3144% (0.49 0.02 0.02) = 0.000% HA GLN 116 - HG2 LYS+ 106 14.61 +/- 0.67 0.031% * 0.3272% (0.51 0.02 0.02) = 0.000% HA VAL 70 - HG2 LYS+ 106 16.86 +/- 1.13 0.014% * 0.3272% (0.51 0.02 0.02) = 0.000% HA GLU- 29 - QG LYS+ 81 16.56 +/- 0.33 0.014% * 0.1161% (0.18 0.02 0.02) = 0.000% HA VAL 18 - HG2 LYS+ 106 17.67 +/- 1.36 0.011% * 0.1336% (0.21 0.02 0.02) = 0.000% HB2 SER 37 - HG2 LYS+ 106 21.16 +/- 1.40 0.004% * 0.3272% (0.51 0.02 0.02) = 0.000% HB2 SER 82 - HG2 LYS+ 33 19.29 +/- 1.14 0.006% * 0.1796% (0.28 0.02 0.02) = 0.000% HB2 SER 82 - HG2 LYS+ 106 18.01 +/- 1.38 0.009% * 0.1089% (0.17 0.02 0.02) = 0.000% HA VAL 18 - QG LYS+ 81 17.77 +/- 0.35 0.009% * 0.1055% (0.16 0.02 0.02) = 0.000% HA LYS+ 33 - HG2 LYS+ 106 21.40 +/- 1.42 0.003% * 0.2061% (0.32 0.02 0.02) = 0.000% HA GLN 116 - HG2 LYS+ 33 25.68 +/- 1.44 0.001% * 0.5396% (0.84 0.02 0.02) = 0.000% HA VAL 70 - QG LYS+ 81 22.78 +/- 0.35 0.002% * 0.2583% (0.40 0.02 0.02) = 0.000% HA LYS+ 33 - QG LYS+ 81 21.26 +/- 0.45 0.003% * 0.1627% (0.25 0.02 0.02) = 0.000% HA1 GLY 16 - HG2 LYS+ 106 22.58 +/- 1.75 0.002% * 0.1907% (0.30 0.02 0.02) = 0.000% HA GLU- 29 - HG2 LYS+ 106 21.70 +/- 1.54 0.003% * 0.1470% (0.23 0.02 0.02) = 0.000% HA GLN 116 - QG LYS+ 81 24.70 +/- 0.63 0.001% * 0.2583% (0.40 0.02 0.02) = 0.000% HB2 SER 37 - QG LYS+ 81 24.81 +/- 0.61 0.001% * 0.2583% (0.40 0.02 0.02) = 0.000% HA1 GLY 16 - QG LYS+ 81 24.17 +/- 0.41 0.001% * 0.1505% (0.23 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.22 A, kept. Peak 2492 (0.79, 1.27, 17.92 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 0.02, residual support = 113.5: T QD1 ILE 56 - QG2 ILE 56 3.18 +/- 0.34 99.796% * 71.7881% (0.98 10.00 0.02 113.48) = 99.984% kept QD2 LEU 73 - QG2 ILE 56 10.54 +/- 1.27 0.109% * 5.8645% (0.80 1.00 0.02 0.02) = 0.009% T QG1 VAL 41 - QG2 ILE 56 12.87 +/- 0.69 0.027% * 11.3003% (0.15 10.00 0.02 0.02) = 0.004% HG3 LYS+ 121 - QG2 ILE 56 13.27 +/- 0.71 0.022% * 5.3182% (0.73 1.00 0.02 0.02) = 0.002% QD2 LEU 123 - QG2 ILE 56 11.93 +/- 0.48 0.039% * 0.9912% (0.14 1.00 0.02 0.02) = 0.001% HG LEU 31 - QG2 ILE 56 16.24 +/- 1.05 0.007% * 4.7378% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.66 A violated in 12 structures by 0.57 A, eliminated. Peak unassigned. Peak 2493 (4.17, 1.27, 17.92 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 0.02, residual support = 0.02: T HA CYS 53 - QG2 ILE 56 2.39 +/- 0.94 99.314% * 49.9558% (0.99 10.00 0.02 0.02) = 99.972% kept HA GLU- 114 - QG2 ILE 56 9.55 +/- 0.49 0.667% * 1.2568% (0.25 1.00 0.02 0.02) = 0.017% T HA ILE 19 - QG2 ILE 56 13.45 +/- 0.85 0.012% * 42.0992% (0.84 10.00 0.02 0.02) = 0.011% HA THR 26 - QG2 ILE 56 18.92 +/- 1.08 0.002% * 2.8535% (0.57 1.00 0.02 0.02) = 0.000% HA GLU- 25 - QG2 ILE 56 20.36 +/- 1.11 0.001% * 3.0570% (0.61 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QG2 ILE 56 18.00 +/- 1.42 0.004% * 0.7777% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 2 structures by 0.18 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 = 0.757, support = 1.85, residual support = 10.1: HA ALA 110 - QG2 ILE 56 3.58 +/- 0.29 78.046% * 12.6669% (0.65 0.74 6.31) = 59.976% kept HA PHE 55 - QG2 ILE 56 5.70 +/- 0.42 7.641% * 86.1321% (0.92 3.51 15.80) = 39.927% kept HA THR 46 - QG2 ILE 56 5.01 +/- 1.19 13.994% * 0.1051% (0.20 0.02 0.02) = 0.089% HA GLN 90 - QG2 ILE 56 10.32 +/- 1.09 0.149% * 0.4058% (0.76 0.02 0.02) = 0.004% HA VAL 42 - QG2 ILE 56 10.44 +/- 0.80 0.133% * 0.4252% (0.80 0.02 0.02) = 0.003% HA GLN 17 - QG2 ILE 56 12.90 +/- 0.55 0.036% * 0.1324% (0.25 0.02 0.02) = 0.000% HA SER 37 - QG2 ILE 56 22.59 +/- 0.81 0.001% * 0.1324% (0.25 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.29 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 10.24 +/- 0.39 100.000% *100.0000% (0.73 0.02 0.02) = 100.000% kept Distance limit 2.86 A violated in 20 structures by 7.38 A, eliminated. Peak unassigned. Peak 2496 (7.40, 1.27, 17.92 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 4.66, residual support = 25.9: HN ALA 57 - QG2 ILE 56 3.43 +/- 0.39 98.615% * 98.9918% (0.92 4.66 25.85) = 99.995% kept HE21 GLN 116 - QG2 ILE 56 9.41 +/- 1.48 1.239% * 0.3994% (0.87 0.02 0.02) = 0.005% HN ALA 120 - QG2 ILE 56 11.01 +/- 0.51 0.108% * 0.2241% (0.49 0.02 0.02) = 0.000% HE21 GLN 90 - QG2 ILE 56 13.29 +/- 0.98 0.037% * 0.3846% (0.84 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.19 A, kept. Peak 2497 (7.60, 1.27, 17.92 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 6.39, residual support = 113.5: HN ILE 56 - QG2 ILE 56 2.99 +/- 0.14 95.890% * 98.4737% (0.65 6.39 113.48) = 99.993% kept HN LYS+ 111 - QG2 ILE 56 5.47 +/- 0.20 2.809% * 0.1324% (0.28 0.02 2.29) = 0.004% HN LEU 63 - QG2 ILE 56 7.49 +/- 0.38 0.440% * 0.3639% (0.76 0.02 0.02) = 0.002% QE PHE 60 - QG2 ILE 56 6.70 +/- 0.60 0.835% * 0.0942% (0.20 0.02 2.16) = 0.001% HZ2 TRP 87 - QG2 ILE 56 13.98 +/- 0.96 0.010% * 0.3639% (0.76 0.02 0.02) = 0.000% HN ALA 84 - QG2 ILE 56 13.33 +/- 1.08 0.014% * 0.1324% (0.28 0.02 0.02) = 0.000% HD21 ASN 28 - QG2 ILE 56 17.82 +/- 1.12 0.002% * 0.4395% (0.92 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.16 A, kept. Peak 2498 (3.86, 1.28, 18.57 ppm): 9 chemical-shift based assignments, quality = 0.8, support = 2.69, residual support = 7.67: T HB THR 39 - QB ALA 34 3.49 +/- 0.63 73.735% * 91.6526% (0.80 10.00 2.72 7.79) = 98.330% kept HB3 SER 37 - QB ALA 34 4.50 +/- 0.33 19.507% * 4.8070% (0.69 1.00 1.23 0.48) = 1.364% kept HA GLN 30 - QB ALA 34 5.26 +/- 0.29 6.660% * 3.1546% (0.44 1.00 1.27 0.16) = 0.306% QB SER 13 - QB ALA 34 13.01 +/- 2.22 0.063% * 0.0943% (0.83 1.00 0.02 0.02) = 0.000% HB3 SER 82 - QB ALA 34 14.69 +/- 0.74 0.014% * 0.1013% (0.89 1.00 0.02 0.02) = 0.000% HA ILE 89 - QB ALA 34 15.99 +/- 0.30 0.008% * 0.0781% (0.69 1.00 0.02 0.02) = 0.000% HB THR 118 - QB ALA 34 15.28 +/- 0.28 0.010% * 0.0384% (0.34 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - QB ALA 34 22.87 +/- 0.36 0.001% * 0.0579% (0.51 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - QB ALA 34 19.09 +/- 0.47 0.003% * 0.0158% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.04 A, kept. Peak 2499 (3.63, 1.28, 18.57 ppm): 1 chemical-shift based assignment, quality = 0.651, support = 0.75, residual support = 4.91: HA LEU 31 - QB ALA 34 2.61 +/- 0.25 100.000% *100.0000% (0.65 0.75 4.91) = 100.000% kept Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 2500 (0.77, 1.28, 18.57 ppm): 7 chemical-shift based assignments, quality = 0.749, support = 2.96, residual support = 9.26: T QG1 VAL 41 - QB ALA 34 1.83 +/- 0.15 99.037% * 98.5777% (0.75 10.00 2.96 9.26) = 99.999% kept QD2 LEU 73 - QB ALA 34 4.43 +/- 0.27 0.537% * 0.0945% (0.72 1.00 0.02 0.02) = 0.001% HG LEU 31 - QB ALA 34 5.36 +/- 0.62 0.274% * 0.1089% (0.83 1.00 0.02 4.91) = 0.000% QG1 VAL 43 - QB ALA 34 5.56 +/- 0.30 0.144% * 0.0763% (0.58 1.00 0.02 0.02) = 0.000% T QG2 VAL 18 - QB ALA 34 9.35 +/- 0.43 0.006% * 0.4852% (0.37 10.00 0.02 0.02) = 0.000% T QD1 ILE 56 - QB ALA 34 15.42 +/- 0.35 0.000% * 0.6209% (0.47 10.00 0.02 0.02) = 0.000% QG2 THR 46 - QB ALA 34 13.14 +/- 0.30 0.001% * 0.0364% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.45 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 = 18.3: HN ASN 35 - QB ALA 34 2.94 +/- 0.03 99.913% * 98.5835% (0.62 3.27 18.29) = 100.000% kept HN PHE 97 - QB ALA 34 9.79 +/- 0.33 0.075% * 0.2707% (0.28 0.02 0.02) = 0.000% HN ALA 12 - QB ALA 34 15.18 +/- 2.42 0.010% * 0.8751% (0.89 0.02 0.02) = 0.000% HN LEU 115 - QB ALA 34 18.53 +/- 0.40 0.002% * 0.2707% (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 = 3.81, residual support = 26.0: O HN ALA 34 - QB ALA 34 2.01 +/- 0.07 99.996% * 98.4110% (0.58 3.81 25.96) = 100.000% kept HN THR 26 - QB ALA 34 11.26 +/- 0.17 0.003% * 0.2222% (0.25 0.02 0.02) = 0.000% HN LEU 80 - QB ALA 34 14.69 +/- 0.36 0.001% * 0.6108% (0.69 0.02 0.02) = 0.000% HN CYS 53 - QB ALA 34 20.38 +/- 0.37 0.000% * 0.7560% (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 = 3.61, residual support = 26.0: O HN ALA 34 - HA ALA 34 2.77 +/- 0.01 99.656% * 98.3309% (0.87 3.61 25.96) = 99.999% kept HN GLN 32 - HA ALA 34 7.14 +/- 0.07 0.343% * 0.1571% (0.25 0.02 0.41) = 0.001% HN LEU 80 - HA ALA 34 19.67 +/- 0.46 0.001% * 0.5639% (0.89 0.02 0.02) = 0.000% HN CYS 53 - HA ALA 34 26.43 +/- 0.49 0.000% * 0.5346% (0.85 0.02 0.02) = 0.000% HN ALA 34 - HA ALA 124 21.90 +/- 1.26 0.000% * 0.1252% (0.20 0.02 0.02) = 0.000% HN CYS 53 - HA ALA 124 27.02 +/- 0.65 0.000% * 0.1227% (0.19 0.02 0.02) = 0.000% HN GLN 32 - HA ALA 124 25.95 +/- 1.21 0.000% * 0.0361% (0.06 0.02 0.02) = 0.000% HN LEU 80 - HA ALA 124 32.33 +/- 1.05 0.000% * 0.1295% (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 = 0.882, support = 2.52, residual support = 6.47: HB THR 39 - HA ALA 34 2.98 +/- 0.63 52.118% * 78.3225% (0.88 2.93 7.79) = 81.970% kept HB3 SER 37 - HA ALA 34 2.95 +/- 0.44 47.644% * 18.8442% (0.89 0.69 0.48) = 18.029% kept HA GLN 30 - HA ALA 34 7.06 +/- 0.41 0.221% * 0.0956% (0.16 0.02 0.16) = 0.000% QB SER 13 - HA ALA 34 14.59 +/- 2.94 0.010% * 0.5269% (0.87 0.02 0.02) = 0.000% HB THR 118 - HA ALA 124 14.05 +/- 0.55 0.003% * 0.0958% (0.16 0.02 0.02) = 0.000% HB THR 118 - HA ALA 34 19.88 +/- 0.37 0.000% * 0.4173% (0.69 0.02 0.02) = 0.000% HB3 SER 82 - HA ALA 34 19.81 +/- 0.91 0.000% * 0.3965% (0.65 0.02 0.02) = 0.000% HB THR 39 - HA ALA 124 16.91 +/- 1.38 0.001% * 0.1229% (0.20 0.02 0.02) = 0.000% HA ILE 89 - HA ALA 34 21.62 +/- 0.37 0.000% * 0.5448% (0.89 0.02 0.02) = 0.000% HB3 SER 37 - HA ALA 124 19.39 +/- 1.35 0.001% * 0.1251% (0.21 0.02 0.02) = 0.000% QB SER 13 - HA ALA 124 22.35 +/- 1.98 0.000% * 0.1210% (0.20 0.02 0.02) = 0.000% HA ILE 89 - HA ALA 124 27.76 +/- 0.64 0.000% * 0.1251% (0.21 0.02 0.02) = 0.000% HD3 PRO 52 - HA ALA 34 29.53 +/- 0.48 0.000% * 0.1216% (0.20 0.02 0.02) = 0.000% HA GLN 30 - HA ALA 124 25.09 +/- 1.25 0.000% * 0.0220% (0.04 0.02 0.02) = 0.000% HB3 SER 82 - HA ALA 124 33.53 +/- 1.05 0.000% * 0.0910% (0.15 0.02 0.02) = 0.000% HD3 PRO 52 - HA ALA 124 30.27 +/- 0.69 0.000% * 0.0279% (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 = 54.1: O T HA ASN 35 - HB2 ASN 35 2.74 +/- 0.04 99.855% * 97.5620% (0.90 10.00 4.02 54.06) = 99.999% kept T HA LEU 40 - HB2 ASN 35 9.57 +/- 0.58 0.059% * 0.7037% (0.65 10.00 0.02 0.02) = 0.000% T HA ASN 35 - HB2 ASN 28 11.56 +/- 0.33 0.018% * 0.3035% (0.28 10.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB2 ASN 35 9.72 +/- 0.75 0.058% * 0.0831% (0.76 1.00 0.02 0.02) = 0.000% T HA GLU- 15 - HB2 ASN 35 17.09 +/- 1.08 0.002% * 0.4877% (0.45 10.00 0.02 0.02) = 0.000% T HA LEU 40 - HB2 ASN 28 16.03 +/- 0.42 0.003% * 0.2189% (0.20 10.00 0.02 0.02) = 0.000% T HA GLU- 15 - HB2 ASN 28 18.33 +/- 0.56 0.001% * 0.1517% (0.14 10.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB2 ASN 28 16.46 +/- 0.63 0.002% * 0.0259% (0.24 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 ASN 35 20.50 +/- 2.47 0.001% * 0.0488% (0.45 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB2 ASN 35 22.76 +/- 1.29 0.000% * 0.1066% (0.98 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB2 ASN 35 26.72 +/- 1.11 0.000% * 0.1004% (0.92 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 ASN 28 21.57 +/- 2.14 0.001% * 0.0152% (0.14 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB2 ASN 35 26.35 +/- 1.07 0.000% * 0.0530% (0.49 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB2 ASN 28 26.70 +/- 0.76 0.000% * 0.0312% (0.29 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB2 ASN 28 28.00 +/- 1.12 0.000% * 0.0332% (0.30 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HB2 ASN 35 30.54 +/- 0.85 0.000% * 0.0447% (0.41 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB2 ASN 28 26.50 +/- 0.52 0.000% * 0.0165% (0.15 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HB2 ASN 28 32.80 +/- 0.51 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 = 54.1: O HN ASN 35 - HB2 ASN 35 2.76 +/- 0.63 99.815% * 98.5964% (0.57 5.54 54.06) = 100.000% kept HN LYS+ 99 - HB2 ASN 35 10.39 +/- 0.64 0.059% * 0.3558% (0.57 0.02 0.02) = 0.000% HN ASN 35 - HB2 ASN 28 9.51 +/- 0.22 0.113% * 0.1107% (0.18 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 ASN 35 19.16 +/- 3.07 0.002% * 0.3059% (0.49 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 ASN 28 16.52 +/- 0.60 0.004% * 0.1107% (0.18 0.02 0.02) = 0.000% HN GLU- 14 - HB2 ASN 35 19.27 +/- 1.85 0.002% * 0.2144% (0.34 0.02 0.02) = 0.000% HN ALA 12 - HB2 ASN 35 21.00 +/- 3.26 0.002% * 0.1101% (0.18 0.02 0.02) = 0.000% HN GLU- 14 - HB2 ASN 28 20.13 +/- 1.54 0.001% * 0.0667% (0.11 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 ASN 28 23.29 +/- 2.69 0.001% * 0.0952% (0.15 0.02 0.02) = 0.000% HN ALA 12 - HB2 ASN 28 22.58 +/- 2.56 0.001% * 0.0342% (0.05 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.15 A, kept. Peak 2508 (7.37, 2.95, 38.12 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 3.59, residual support = 54.1: O HD21 ASN 35 - HB2 ASN 35 2.56 +/- 0.39 99.868% * 98.4621% (1.00 3.59 54.06) = 100.000% kept HD21 ASN 35 - HB2 ASN 28 8.76 +/- 0.66 0.121% * 0.1709% (0.31 0.02 0.02) = 0.000% HD2 HIS 22 - HB2 ASN 28 13.27 +/- 0.31 0.008% * 0.1306% (0.24 0.02 0.02) = 0.000% HD2 HIS 22 - HB2 ASN 35 18.78 +/- 0.96 0.001% * 0.4198% (0.76 0.02 0.02) = 0.000% HN LEU 67 - HB2 ASN 35 19.38 +/- 0.85 0.001% * 0.1527% (0.28 0.02 0.02) = 0.000% HE21 GLN 90 - HB2 ASN 28 19.87 +/- 1.84 0.001% * 0.0426% (0.08 0.02 0.02) = 0.000% HE21 GLN 90 - HB2 ASN 35 24.84 +/- 1.44 0.000% * 0.1370% (0.25 0.02 0.02) = 0.000% HD1 TRP 49 - HB2 ASN 35 30.01 +/- 1.53 0.000% * 0.3332% (0.61 0.02 0.02) = 0.000% HN LEU 67 - HB2 ASN 28 22.67 +/- 0.44 0.000% * 0.0475% (0.09 0.02 0.02) = 0.000% HD1 TRP 49 - HB2 ASN 28 25.87 +/- 1.40 0.000% * 0.1036% (0.19 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 = 0.95, support = 2.36, residual support = 8.05: T HA GLN 32 - HB2 ASN 35 3.24 +/- 0.49 66.683% * 88.6177% (0.99 10.00 2.24 6.90) = 95.376% kept T HA GLU- 29 - HB2 ASN 28 3.74 +/- 0.04 30.124% * 9.4871% (0.11 10.00 4.97 31.86) = 4.613% kept T HA LYS+ 33 - HB2 ASN 35 5.80 +/- 0.31 1.937% * 0.1991% (0.22 10.00 0.02 0.65) = 0.006% T HA GLN 32 - HB2 ASN 28 6.78 +/- 0.35 0.914% * 0.2757% (0.31 10.00 0.02 0.02) = 0.004% T HA GLU- 29 - HB2 ASN 35 8.72 +/- 0.61 0.166% * 0.3050% (0.34 10.00 0.02 0.02) = 0.001% T HA LYS+ 33 - HB2 ASN 28 9.87 +/- 0.28 0.092% * 0.0619% (0.07 10.00 0.02 0.02) = 0.000% HB2 SER 82 - HB2 ASN 28 11.19 +/- 1.06 0.052% * 0.0125% (0.14 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HB2 ASN 35 21.84 +/- 1.04 0.001% * 0.4008% (0.45 10.00 0.02 0.02) = 0.000% HA VAL 18 - HB2 ASN 35 16.31 +/- 1.06 0.004% * 0.0336% (0.38 1.00 0.02 0.02) = 0.000% QB SER 85 - HB2 ASN 28 14.10 +/- 0.60 0.011% * 0.0104% (0.12 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB2 ASN 35 18.11 +/- 1.28 0.002% * 0.0401% (0.45 1.00 0.02 0.02) = 0.000% HA ALA 88 - HB2 ASN 35 21.67 +/- 0.66 0.001% * 0.0876% (0.98 1.00 0.02 0.02) = 0.000% QB SER 85 - HB2 ASN 35 18.70 +/- 0.68 0.002% * 0.0336% (0.38 1.00 0.02 0.02) = 0.000% HA ALA 88 - HB2 ASN 28 18.44 +/- 0.47 0.002% * 0.0273% (0.30 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HB2 ASN 28 23.84 +/- 0.56 0.000% * 0.1247% (0.14 10.00 0.02 0.02) = 0.000% HA VAL 18 - HB2 ASN 28 16.49 +/- 0.44 0.004% * 0.0104% (0.12 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 ASN 35 20.35 +/- 1.15 0.001% * 0.0336% (0.38 1.00 0.02 0.02) = 0.000% HA SER 48 - HB2 ASN 28 23.61 +/- 0.44 0.000% * 0.0232% (0.26 1.00 0.02 0.02) = 0.000% HA SER 48 - HB2 ASN 35 28.69 +/- 0.95 0.000% * 0.0747% (0.84 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 ASN 35 30.06 +/- 0.95 0.000% * 0.0876% (0.98 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 ASN 28 22.36 +/- 0.58 0.001% * 0.0104% (0.12 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 ASN 28 27.11 +/- 0.48 0.000% * 0.0273% (0.30 1.00 0.02 0.02) = 0.000% HA ALA 120 - HB2 ASN 35 24.75 +/- 1.02 0.000% * 0.0121% (0.14 1.00 0.02 0.02) = 0.000% HA ALA 120 - HB2 ASN 28 29.29 +/- 0.84 0.000% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.53 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 = 4.84, residual support = 45.6: QB GLU- 36 - HB3 ASN 35 4.03 +/- 0.07 98.062% * 98.6039% (0.99 4.84 45.64) = 99.997% kept HB3 GLU- 29 - HB3 ASN 35 10.45 +/- 0.63 0.362% * 0.3797% (0.92 0.02 0.02) = 0.001% HB2 LYS+ 38 - HB3 ASN 35 8.28 +/- 0.31 1.339% * 0.0720% (0.18 0.02 0.02) = 0.001% HG3 GLU- 29 - HB3 ASN 35 11.17 +/- 0.48 0.230% * 0.2329% (0.57 0.02 0.02) = 0.001% HB3 GLU- 79 - HB3 ASN 35 20.75 +/- 0.98 0.006% * 0.3970% (0.97 0.02 0.02) = 0.000% HB2 GLN 90 - HB3 ASN 35 25.78 +/- 0.88 0.002% * 0.3144% (0.76 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.23 A, kept. Peak 2511 (2.15, 2.95, 38.12 ppm): 12 chemical-shift based assignments, quality = 0.723, support = 5.14, residual support = 41.0: QB GLU- 36 - HB2 ASN 35 4.74 +/- 0.26 25.497% * 68.8647% (0.99 1.00 5.29 45.64) = 66.136% kept HG3 GLU- 29 - HB2 ASN 28 4.01 +/- 0.35 61.876% * 11.4019% (0.18 1.00 4.93 31.86) = 26.573% kept HB3 GLU- 29 - HB2 ASN 28 5.32 +/- 0.40 11.159% * 17.3317% (0.29 1.00 4.59 31.86) = 7.285% kept HB2 LYS+ 38 - HB2 ASN 35 8.21 +/- 0.34 0.886% * 0.0460% (0.18 1.00 0.02 0.02) = 0.002% HB3 GLU- 29 - HB2 ASN 35 10.83 +/- 0.61 0.165% * 0.2427% (0.92 1.00 0.02 0.02) = 0.002% T HB3 GLU- 79 - HB2 ASN 28 13.49 +/- 0.70 0.046% * 0.7892% (0.30 10.00 0.02 0.02) = 0.001% QB GLU- 36 - HB2 ASN 28 10.11 +/- 0.26 0.244% * 0.0811% (0.31 1.00 0.02 0.02) = 0.001% HG3 GLU- 29 - HB2 ASN 35 11.58 +/- 1.02 0.110% * 0.1488% (0.57 1.00 0.02 0.02) = 0.001% T HB2 GLN 90 - HB2 ASN 28 20.55 +/- 0.76 0.003% * 0.6250% (0.24 10.00 0.02 0.02) = 0.000% HB3 GLU- 79 - HB2 ASN 35 20.64 +/- 0.86 0.003% * 0.2537% (0.97 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HB2 ASN 35 25.34 +/- 0.82 0.001% * 0.2009% (0.76 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HB2 ASN 28 17.20 +/- 0.35 0.010% * 0.0143% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.13 A, kept. Peak 2512 (4.00, 2.86, 38.12 ppm): 10 chemical-shift based assignments, quality = 0.502, support = 2.05, residual support = 6.68: HA GLN 32 - HB3 ASN 35 2.76 +/- 0.46 96.912% * 39.9951% (0.49 1.00 2.08 6.90) = 96.498% kept HA LYS+ 33 - HB3 ASN 35 5.14 +/- 0.21 2.913% * 48.2368% (0.92 1.00 1.32 0.65) = 3.498% kept HA GLU- 29 - HB3 ASN 35 8.30 +/- 0.49 0.154% * 0.7849% (0.99 1.00 0.02 0.02) = 0.003% T HA VAL 18 - HB3 ASN 35 16.38 +/- 0.55 0.003% * 7.9019% (1.00 10.00 0.02 0.02) = 0.001% HA VAL 70 - HB3 ASN 35 12.53 +/- 0.33 0.015% * 0.5123% (0.65 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB3 ASN 35 18.38 +/- 1.32 0.002% * 0.7902% (1.00 1.00 0.02 0.02) = 0.000% HA ALA 88 - HB3 ASN 35 22.23 +/- 0.64 0.000% * 0.4167% (0.53 1.00 0.02 0.02) = 0.000% HA GLN 116 - HB3 ASN 35 27.46 +/- 0.57 0.000% * 0.5123% (0.65 1.00 0.02 0.02) = 0.000% HA SER 48 - HB3 ASN 35 28.95 +/- 0.76 0.000% * 0.6052% (0.76 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HB3 ASN 35 30.49 +/- 0.68 0.000% * 0.2444% (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 2513 (4.39, 2.86, 38.12 ppm): 9 chemical-shift based assignments, quality = 0.897, support = 3.95, residual support = 54.1: O HA ASN 35 - HB3 ASN 35 3.01 +/- 0.02 99.852% * 97.1954% (0.90 3.95 54.06) = 99.999% kept HA LYS+ 99 - HB3 ASN 35 10.29 +/- 0.56 0.067% * 0.4195% (0.76 0.02 0.02) = 0.000% HA LEU 40 - HB3 ASN 35 10.03 +/- 0.26 0.074% * 0.3551% (0.65 0.02 0.02) = 0.000% HA GLU- 15 - HB3 ASN 35 16.89 +/- 0.83 0.003% * 0.2461% (0.45 0.02 0.02) = 0.000% HA SER 13 - HB3 ASN 35 20.06 +/- 2.51 0.002% * 0.2461% (0.45 0.02 0.02) = 0.000% HA LEU 123 - HB3 ASN 35 23.13 +/- 1.20 0.001% * 0.5381% (0.98 0.02 0.02) = 0.000% HA ILE 56 - HB3 ASN 35 27.17 +/- 1.08 0.000% * 0.5068% (0.92 0.02 0.02) = 0.000% HA PRO 58 - HB3 ASN 35 26.65 +/- 0.54 0.000% * 0.2672% (0.49 0.02 0.02) = 0.000% HA ASP- 113 - HB3 ASN 35 31.14 +/- 0.59 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 = 54.1: O HD21 ASN 35 - HB3 ASN 35 2.62 +/- 0.35 99.998% * 98.8497% (1.00 3.26 54.06) = 100.000% kept HD2 HIS 22 - HB3 ASN 35 18.82 +/- 0.88 0.001% * 0.4632% (0.76 0.02 0.02) = 0.000% HN LEU 67 - HB3 ASN 35 19.58 +/- 0.44 0.001% * 0.1685% (0.28 0.02 0.02) = 0.000% HE21 GLN 90 - HB3 ASN 35 25.28 +/- 1.27 0.000% * 0.1511% (0.25 0.02 0.02) = 0.000% HD1 TRP 49 - HB3 ASN 35 30.38 +/- 1.30 0.000% * 0.3676% (0.61 0.02 0.02) = 0.000% Distance limit 3.35 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 2.85 +/- 0.11 99.434% * 98.9716% (0.97 5.91 45.64) = 99.998% kept HN THR 39 - HB3 ASN 35 6.96 +/- 0.20 0.487% * 0.3112% (0.90 0.02 0.02) = 0.002% HN LYS+ 102 - HB3 ASN 35 10.04 +/- 0.93 0.063% * 0.2898% (0.84 0.02 0.02) = 0.000% HN TRP 27 - HB3 ASN 35 12.80 +/- 0.56 0.013% * 0.1071% (0.31 0.02 0.02) = 0.000% HD1 TRP 87 - HB3 ASN 35 16.82 +/- 0.65 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 = 54.1: O HN ASN 35 - HB3 ASN 35 2.58 +/- 0.38 99.999% * 99.6792% (0.97 5.59 54.06) = 100.000% kept HN ALA 12 - HB3 ASN 35 20.47 +/- 3.47 0.001% * 0.3208% (0.87 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 2517 (6.53, 2.86, 38.12 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 3.26, residual support = 54.1: O HD22 ASN 35 - HB3 ASN 35 3.68 +/- 0.17 100.000% *100.0000% (0.99 3.26 54.06) = 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 3.48 +/- 0.06 97.821% * 98.9280% (0.92 6.05 45.64) = 99.995% kept HN THR 39 - HB2 ASN 35 6.93 +/- 0.29 1.666% * 0.1863% (0.53 0.02 0.02) = 0.003% HN LYS+ 102 - HB2 ASN 35 9.29 +/- 0.94 0.320% * 0.3533% (1.00 0.02 0.02) = 0.001% HN GLU- 36 - HB2 ASN 28 10.61 +/- 0.20 0.123% * 0.1017% (0.29 0.02 0.02) = 0.000% HD1 TRP 87 - HB2 ASN 35 16.31 +/- 0.76 0.010% * 0.2005% (0.57 0.02 0.02) = 0.000% HD1 TRP 87 - HB2 ASN 28 13.40 +/- 0.42 0.031% * 0.0624% (0.18 0.02 0.02) = 0.000% HN LYS+ 102 - HB2 ASN 28 16.01 +/- 1.10 0.011% * 0.1099% (0.31 0.02 0.02) = 0.000% HN THR 39 - HB2 ASN 28 14.60 +/- 0.37 0.018% * 0.0580% (0.16 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.07 A, kept. Peak 2519 (4.09, 2.15, 30.04 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 4.87, residual support = 82.9: O T HA GLU- 36 - QB GLU- 36 2.35 +/- 0.19 99.993% * 99.4140% (0.84 10.00 4.87 82.91) = 100.000% kept T HA GLU- 36 - HB3 GLU- 29 12.51 +/- 0.59 0.005% * 0.3080% (0.26 10.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB3 GLU- 29 17.27 +/- 0.86 0.001% * 0.0268% (0.22 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - QB GLU- 36 20.51 +/- 0.50 0.000% * 0.0626% (0.53 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QB GLU- 36 22.06 +/- 0.41 0.000% * 0.0864% (0.73 1.00 0.02 0.02) = 0.000% HA ALA 124 - QB GLU- 36 22.14 +/- 1.11 0.000% * 0.0367% (0.31 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HB3 GLU- 29 24.02 +/- 0.57 0.000% * 0.0194% (0.16 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - QB GLU- 36 29.17 +/- 0.59 0.000% * 0.0265% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 124 - HB3 GLU- 29 29.30 +/- 1.29 0.000% * 0.0114% (0.10 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HB3 GLU- 29 27.83 +/- 0.91 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 = 3.72, residual support = 19.1: HN SER 37 - QB GLU- 36 3.38 +/- 0.22 84.238% * 95.6951% (0.45 3.72 19.11) = 99.944% kept HN LYS+ 33 - QB GLU- 36 4.62 +/- 0.15 13.218% * 0.3191% (0.28 0.02 0.02) = 0.052% HN LYS+ 33 - HB3 GLU- 29 6.28 +/- 0.43 2.352% * 0.0989% (0.09 0.02 0.02) = 0.003% HN CYS 21 - HB3 GLU- 29 10.26 +/- 0.71 0.131% * 0.3432% (0.30 0.02 0.02) = 0.001% HN CYS 21 - QB GLU- 36 15.47 +/- 0.41 0.009% * 1.1077% (0.97 0.02 0.02) = 0.000% HN SER 37 - HB3 GLU- 29 11.94 +/- 0.58 0.048% * 0.1594% (0.14 0.02 0.02) = 0.000% HN ILE 89 - QB GLU- 36 21.69 +/- 0.27 0.001% * 0.7425% (0.65 0.02 0.02) = 0.000% HN ILE 119 - QB GLU- 36 23.55 +/- 0.45 0.001% * 0.9956% (0.87 0.02 0.02) = 0.000% HN ILE 89 - HB3 GLU- 29 19.64 +/- 0.87 0.002% * 0.2300% (0.20 0.02 0.02) = 0.000% HN ILE 119 - HB3 GLU- 29 26.96 +/- 0.57 0.000% * 0.3084% (0.27 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.07 A, kept. Peak 2521 (7.77, 2.15, 30.04 ppm): 10 chemical-shift based assignments, quality = 0.687, support = 7.31, residual support = 82.9: O HN GLU- 36 - QB GLU- 36 2.11 +/- 0.08 99.847% * 99.0365% (0.69 7.31 82.91) = 100.000% kept HN THR 39 - QB GLU- 36 6.32 +/- 0.29 0.139% * 0.1096% (0.28 0.02 0.02) = 0.000% HN LYS+ 102 - QB GLU- 36 12.11 +/- 0.74 0.003% * 0.3420% (0.87 0.02 0.02) = 0.000% HN GLU- 36 - HB3 GLU- 29 10.31 +/- 0.50 0.008% * 0.0839% (0.21 0.02 0.02) = 0.000% HN THR 39 - HB3 GLU- 29 13.91 +/- 0.38 0.001% * 0.0340% (0.09 0.02 0.02) = 0.000% HN LYS+ 102 - HB3 GLU- 29 17.98 +/- 1.07 0.000% * 0.1059% (0.27 0.02 0.02) = 0.000% HD1 TRP 87 - QB GLU- 36 18.29 +/- 0.26 0.000% * 0.1217% (0.31 0.02 0.02) = 0.000% HN ASP- 105 - QB GLU- 36 17.89 +/- 0.36 0.000% * 0.0983% (0.25 0.02 0.02) = 0.000% HD1 TRP 87 - HB3 GLU- 29 16.10 +/- 0.92 0.001% * 0.0377% (0.10 0.02 0.02) = 0.000% HN ASP- 105 - HB3 GLU- 29 21.79 +/- 0.49 0.000% * 0.0305% (0.08 0.02 0.02) = 0.000% Distance limit 3.08 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 = 4.85, residual support = 82.9: HN GLU- 36 - HG2 GLU- 36 3.31 +/- 0.49 99.973% * 98.4010% (0.28 4.85 82.91) = 100.000% kept HN LYS+ 102 - HG2 GLU- 36 13.60 +/- 0.91 0.025% * 0.6545% (0.45 0.02 0.02) = 0.000% HN ASP- 105 - HG2 GLU- 36 20.05 +/- 0.90 0.002% * 0.9444% (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 = 4.85, residual support = 82.9: HN GLU- 36 - HG3 GLU- 36 3.98 +/- 0.06 96.676% * 98.8124% (0.69 4.85 82.91) = 99.994% kept HN THR 39 - HG3 GLU- 36 7.56 +/- 1.21 3.126% * 0.1650% (0.28 0.02 0.02) = 0.005% HN LYS+ 102 - HG3 GLU- 36 14.53 +/- 0.97 0.044% * 0.5147% (0.87 0.02 0.02) = 0.000% HN GLU- 36 - QB MET 11 17.08 +/- 3.83 0.060% * 0.0508% (0.09 0.02 0.02) = 0.000% HN THR 39 - QB MET 11 16.73 +/- 3.85 0.080% * 0.0206% (0.03 0.02 0.02) = 0.000% HN ASP- 105 - HG3 GLU- 36 20.98 +/- 0.66 0.005% * 0.1480% (0.25 0.02 0.02) = 0.000% HD1 TRP 87 - HG3 GLU- 36 21.75 +/- 0.40 0.004% * 0.1832% (0.31 0.02 0.02) = 0.000% HN LYS+ 102 - QB MET 11 24.55 +/- 3.56 0.003% * 0.0641% (0.11 0.02 0.02) = 0.000% HN ASP- 105 - QB MET 11 27.11 +/- 3.03 0.001% * 0.0184% (0.03 0.02 0.02) = 0.000% HD1 TRP 87 - QB MET 11 28.13 +/- 2.52 0.001% * 0.0228% (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 = 82.9: O HN GLU- 36 - HA GLU- 36 2.83 +/- 0.02 99.981% * 98.5809% (0.28 5.47 82.91) = 100.000% kept HN LYS+ 102 - HA GLU- 36 12.09 +/- 0.78 0.018% * 0.5809% (0.45 0.02 0.02) = 0.000% HN ASP- 105 - HA GLU- 36 19.14 +/- 0.44 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 = 3.42, residual support = 25.2: O HN SER 37 - HB2 SER 37 3.54 +/- 0.36 99.989% * 98.6636% (0.98 3.42 25.18) = 100.000% kept HN CYS 21 - HB2 SER 37 17.28 +/- 0.64 0.008% * 0.2421% (0.41 0.02 0.02) = 0.000% HN ILE 119 - HB2 SER 37 22.19 +/- 0.59 0.002% * 0.5107% (0.87 0.02 0.02) = 0.000% HN ILE 89 - HB2 SER 37 24.89 +/- 0.60 0.001% * 0.5836% (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 = 0.519, support = 0.0198, residual support = 0.0198: HN GLN 30 - HB3 SER 37 11.25 +/- 0.58 40.016% * 12.9780% (0.47 0.02 0.02) = 45.177% kept HN GLU- 29 - HB3 SER 37 13.38 +/- 0.55 13.943% * 22.4691% (0.82 0.02 0.02) = 27.254% kept HN VAL 18 - QB SER 13 11.92 +/- 0.82 29.242% * 4.8772% (0.18 0.02 0.02) = 12.407% kept HN GLN 30 - QB SER 13 16.03 +/- 2.31 7.055% * 9.9312% (0.36 0.02 0.02) = 6.095% kept HN GLU- 29 - QB SER 13 17.91 +/- 2.36 3.304% * 17.1942% (0.63 0.02 0.02) = 4.942% kept HN VAL 18 - HB3 SER 37 15.59 +/- 0.52 5.602% * 6.3735% (0.23 0.02 0.02) = 3.106% kept HN ASP- 86 - HB3 SER 37 22.34 +/- 0.73 0.639% * 14.8290% (0.54 0.02 0.02) = 0.824% HN ASP- 86 - QB SER 13 27.29 +/- 1.88 0.198% * 11.3477% (0.41 0.02 0.02) = 0.196% Distance limit 3.73 A violated in 20 structures by 5.87 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 = 208.4: O HN LYS+ 38 - HA LYS+ 38 2.21 +/- 0.00 96.706% * 99.5703% (0.92 6.07 208.43) = 99.998% kept HN SER 37 - HA LYS+ 38 4.22 +/- 0.11 2.018% * 0.0886% (0.25 0.02 8.51) = 0.002% HN LYS+ 38 - HA GLU- 100 4.77 +/- 0.43 1.113% * 0.0198% (0.06 0.02 0.02) = 0.000% HN SER 37 - HA GLU- 100 6.58 +/- 0.44 0.151% * 0.0054% (0.02 0.02 0.02) = 0.000% HN LEU 31 - HA LYS+ 38 10.97 +/- 0.31 0.007% * 0.0548% (0.15 0.02 0.02) = 0.000% HN LEU 31 - HA GLU- 100 11.40 +/- 0.52 0.005% * 0.0033% (0.01 0.02 0.02) = 0.000% HN ASP- 62 - HA LYS+ 38 21.68 +/- 0.50 0.000% * 0.0703% (0.20 0.02 0.02) = 0.000% HN ARG+ 54 - HA LYS+ 38 30.32 +/- 0.48 0.000% * 0.1729% (0.49 0.02 0.02) = 0.000% HN ASP- 62 - HA GLU- 100 20.77 +/- 0.44 0.000% * 0.0042% (0.01 0.02 0.02) = 0.000% HN ARG+ 54 - HA GLU- 100 29.00 +/- 0.47 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 = 5.46, residual support = 15.9: O HN THR 39 - HA LYS+ 38 3.10 +/- 0.02 82.593% * 98.7185% (0.92 5.46 15.95) = 99.981% kept HN GLU- 36 - HA LYS+ 38 5.43 +/- 0.11 2.866% * 0.3704% (0.95 0.02 0.63) = 0.013% HN THR 39 - HA GLU- 100 4.78 +/- 0.55 7.384% * 0.0218% (0.06 0.02 0.02) = 0.002% HN LYS+ 102 - HA LYS+ 38 7.44 +/- 0.85 0.512% * 0.3135% (0.80 0.02 0.02) = 0.002% HN LYS+ 102 - HA GLU- 100 4.88 +/- 0.49 6.170% * 0.0189% (0.05 0.02 0.02) = 0.001% HN GLU- 36 - HA GLU- 100 7.43 +/- 0.45 0.464% * 0.0224% (0.06 0.02 0.02) = 0.000% HD1 TRP 87 - HA LYS+ 38 18.63 +/- 0.28 0.002% * 0.3704% (0.95 0.02 0.02) = 0.000% HN TRP 27 - HA LYS+ 38 16.97 +/- 0.31 0.003% * 0.1336% (0.34 0.02 0.02) = 0.000% HD1 TRP 87 - HA GLU- 100 17.23 +/- 0.38 0.003% * 0.0224% (0.06 0.02 0.02) = 0.000% HN TRP 27 - HA GLU- 100 17.22 +/- 0.52 0.003% * 0.0081% (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 = 8.51: HN SER 37 - HB2 LYS+ 38 5.27 +/- 0.11 99.941% * 32.1378% (1.00 0.02 8.51) = 99.966% kept HN ILE 119 - HB2 LYS+ 38 22.03 +/- 0.47 0.019% * 25.7912% (0.80 0.02 0.02) = 0.015% HN CYS 21 - HB2 LYS+ 38 20.31 +/- 0.40 0.031% * 10.9869% (0.34 0.02 0.02) = 0.011% HN ILE 89 - HB2 LYS+ 38 25.02 +/- 0.28 0.009% * 31.0842% (0.97 0.02 0.02) = 0.008% Distance limit 3.63 A violated in 20 structures by 1.64 A, eliminated. Peak unassigned. Peak 2530 (7.77, 2.18, 29.57 ppm): 4 chemical-shift based assignments, quality = 0.481, support = 0.02, residual support = 14.8: HN THR 39 - HB2 LYS+ 38 4.05 +/- 0.02 96.068% * 16.1113% (0.45 0.02 15.95) = 92.522% kept HN GLU- 36 - HB2 LYS+ 38 7.12 +/- 0.12 3.291% * 31.1721% (0.87 0.02 0.63) = 6.133% kept HN LYS+ 102 - HB2 LYS+ 38 9.57 +/- 0.87 0.637% * 35.2246% (0.98 0.02 0.02) = 1.341% kept HD1 TRP 87 - HB2 LYS+ 38 21.51 +/- 0.29 0.004% * 17.4920% (0.49 0.02 0.02) = 0.005% Distance limit 3.24 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 = 0.794, support = 5.82, residual support = 205.3: HN LYS+ 38 - HG2 LYS+ 38 2.71 +/- 0.17 95.330% * 74.9007% (0.80 5.85 208.43) = 98.450% kept HN SER 37 - HG2 LYS+ 38 4.53 +/- 0.08 4.538% * 24.7673% (0.38 4.13 8.51) = 1.550% kept HN LYS+ 38 - HG2 LYS+ 99 8.61 +/- 0.52 0.097% * 0.0698% (0.22 0.02 0.02) = 0.000% HN SER 37 - HG2 LYS+ 99 10.25 +/- 0.55 0.034% * 0.0327% (0.10 0.02 0.02) = 0.000% HN ILE 89 - HG2 LYS+ 38 24.15 +/- 0.56 0.000% * 0.0712% (0.22 0.02 0.02) = 0.000% HN ILE 89 - HG2 LYS+ 99 20.99 +/- 0.40 0.000% * 0.0194% (0.06 0.02 0.02) = 0.000% HN ARG+ 54 - HG2 LYS+ 38 32.81 +/- 0.65 0.000% * 0.1091% (0.34 0.02 0.02) = 0.000% HN ARG+ 54 - HG2 LYS+ 99 27.31 +/- 0.55 0.000% * 0.0297% (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 = 0.788, support = 5.6, residual support = 202.4: HN LYS+ 38 - HG3 LYS+ 38 3.25 +/- 0.24 92.163% * 71.9884% (0.80 5.63 208.43) = 97.004% kept HN SER 37 - HG3 LYS+ 38 4.97 +/- 0.43 7.377% * 27.7735% (0.38 4.63 8.51) = 2.995% kept HN LYS+ 38 - HG3 LYS+ 99 8.69 +/- 0.54 0.333% * 0.0267% (0.08 0.02 0.02) = 0.000% HN SER 37 - HG3 LYS+ 99 10.22 +/- 0.65 0.126% * 0.0125% (0.04 0.02 0.02) = 0.000% HN ILE 89 - HG3 LYS+ 38 24.73 +/- 0.84 0.001% * 0.0711% (0.22 0.02 0.02) = 0.000% HN ILE 89 - HG3 LYS+ 99 20.68 +/- 0.37 0.002% * 0.0074% (0.02 0.02 0.02) = 0.000% HN ARG+ 54 - HG3 LYS+ 38 33.18 +/- 0.57 0.000% * 0.1090% (0.34 0.02 0.02) = 0.000% HN ARG+ 54 - HG3 LYS+ 99 26.69 +/- 0.95 0.000% * 0.0114% (0.04 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.02 A, kept. Peak 2533 (7.75, 4.27, 62.55 ppm): 12 chemical-shift based assignments, quality = 0.957, support = 3.45, residual support = 35.2: O HN THR 39 - HA THR 39 2.88 +/- 0.03 95.595% * 77.3921% (0.97 3.44 35.31) = 98.878% kept HN LYS+ 102 - HA ILE 103 4.88 +/- 0.17 4.068% * 20.6078% (0.24 3.69 22.61) = 1.120% kept HN GLU- 36 - HA THR 39 8.25 +/- 0.20 0.173% * 0.4177% (0.90 0.02 0.02) = 0.001% HN LYS+ 102 - HA THR 39 9.07 +/- 0.86 0.110% * 0.3382% (0.73 0.02 0.02) = 0.000% HD1 TRP 87 - HA ILE 103 11.50 +/- 0.52 0.025% * 0.1508% (0.32 0.02 0.23) = 0.000% HN THR 39 - HA ILE 103 12.27 +/- 0.42 0.016% * 0.1485% (0.32 0.02 0.02) = 0.000% HN GLU- 36 - HA ILE 103 14.42 +/- 0.45 0.006% * 0.1380% (0.30 0.02 0.02) = 0.000% HD1 TRP 87 - HA THR 39 19.28 +/- 0.30 0.001% * 0.4565% (0.98 0.02 0.02) = 0.000% HN TRP 27 - HA THR 39 18.03 +/- 0.32 0.002% * 0.1915% (0.41 0.02 0.02) = 0.000% HN TRP 27 - HA ILE 103 17.35 +/- 0.52 0.002% * 0.0633% (0.14 0.02 0.02) = 0.000% HN ALA 91 - HA ILE 103 17.65 +/- 0.72 0.002% * 0.0237% (0.05 0.02 0.02) = 0.000% HN ALA 91 - HA THR 39 26.28 +/- 0.49 0.000% * 0.0719% (0.15 0.02 0.02) = 0.000% Distance limit 3.29 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 = 24.2: O HN LEU 40 - HA THR 39 2.30 +/- 0.01 99.589% * 99.1549% (0.57 4.12 24.17) = 99.999% kept HN GLY 101 - HA THR 39 7.35 +/- 0.52 0.101% * 0.5157% (0.61 0.02 0.02) = 0.001% HN GLY 101 - HA ILE 103 6.09 +/- 0.27 0.297% * 0.1704% (0.20 0.02 0.02) = 0.001% HN LEU 40 - HA ILE 103 10.43 +/- 0.54 0.012% * 0.1590% (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 = 3.44, residual support = 35.3: O HN THR 39 - HB THR 39 2.57 +/- 0.10 99.668% * 98.1276% (0.97 3.44 35.31) = 99.998% kept HN GLU- 36 - HB THR 39 6.81 +/- 0.39 0.300% * 0.5300% (0.90 0.02 0.02) = 0.002% HN LYS+ 102 - HB THR 39 10.29 +/- 0.98 0.028% * 0.4291% (0.73 0.02 0.02) = 0.000% HN TRP 27 - HB THR 39 15.60 +/- 0.63 0.002% * 0.2429% (0.41 0.02 0.02) = 0.000% HD1 TRP 87 - HB THR 39 18.22 +/- 0.48 0.001% * 0.5792% (0.98 0.02 0.02) = 0.000% HN ALA 91 - HB THR 39 25.33 +/- 0.76 0.000% * 0.0912% (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 = 24.2: HN LEU 40 - HB THR 39 3.85 +/- 0.10 98.893% * 99.9105% (0.98 3.99 24.17) = 99.999% kept HN GLY 101 - HB THR 39 8.27 +/- 0.68 1.107% * 0.0895% (0.18 0.02 0.02) = 0.001% Distance limit 3.71 A violated in 0 structures by 0.13 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 2.72 +/- 0.38 99.962% * 9.9077% (0.60 0.02 0.02) = 99.979% kept HN GLU- 114 - QB ALA 91 13.87 +/- 1.07 0.008% * 6.6763% (0.40 0.02 0.02) = 0.005% HN THR 118 - QG2 THR 39 15.86 +/- 0.36 0.003% * 8.1660% (0.49 0.02 0.02) = 0.003% HN PHE 60 - QG2 THR 39 14.75 +/- 0.38 0.005% * 4.9200% (0.30 0.02 0.02) = 0.002% HN GLN 116 - QB ALA 91 15.85 +/- 1.02 0.003% * 5.6891% (0.34 0.02 0.02) = 0.002% HN GLN 116 - QG2 THR 39 18.20 +/- 0.41 0.001% * 12.0477% (0.72 0.02 0.02) = 0.002% HN PHE 60 - QB ALA 91 13.92 +/- 0.58 0.007% * 2.3233% (0.14 0.02 0.02) = 0.002% HN LEU 71 - QG2 THR 23 16.65 +/- 0.62 0.003% * 5.5597% (0.33 0.02 0.02) = 0.002% HN THR 118 - QB ALA 91 16.11 +/- 0.98 0.003% * 3.8562% (0.23 0.02 0.02) = 0.001% HN GLU- 114 - QG2 THR 39 20.03 +/- 0.36 0.001% * 14.1381% (0.85 0.02 0.02) = 0.001% HN PHE 60 - QG2 THR 23 18.29 +/- 0.55 0.001% * 2.7609% (0.17 0.02 0.02) = 0.000% HN LEU 71 - QB ALA 91 21.04 +/- 0.54 0.001% * 4.6786% (0.28 0.02 0.02) = 0.000% HN GLU- 114 - QG2 THR 23 25.57 +/- 0.43 0.000% * 7.9335% (0.48 0.02 0.02) = 0.000% HN GLN 116 - QG2 THR 23 25.25 +/- 0.53 0.000% * 6.7605% (0.41 0.02 0.02) = 0.000% HN THR 118 - QG2 THR 23 24.50 +/- 0.48 0.000% * 4.5823% (0.28 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2540 (8.89, 1.26, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.663, support = 3.78, residual support = 24.2: HN LEU 40 - QG2 THR 39 2.29 +/- 0.32 99.999% * 99.4562% (0.66 3.78 24.17) = 100.000% kept HN LEU 40 - QG2 THR 23 19.48 +/- 0.47 0.000% * 0.2953% (0.37 0.02 0.02) = 0.000% HN LEU 40 - QB ALA 91 22.39 +/- 0.62 0.000% * 0.2485% (0.31 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.01 A, kept. Peak 2541 (7.74, 1.25, 21.56 ppm): 24 chemical-shift based assignments, quality = 0.591, support = 3.09, residual support = 13.9: O HN ALA 91 - QB ALA 91 2.36 +/- 0.11 89.560% * 57.5534% (0.61 3.08 12.34) = 93.399% kept HN THR 39 - QG2 THR 39 3.60 +/- 0.35 9.410% * 38.7055% (0.38 3.32 35.31) = 6.600% kept HN TRP 27 - QG2 THR 23 5.33 +/- 0.34 0.858% * 0.0599% (0.10 0.02 2.47) = 0.001% HD1 TRP 87 - QB ALA 91 9.21 +/- 0.56 0.029% * 0.4716% (0.76 0.02 0.02) = 0.000% HN GLU- 36 - QG2 THR 39 7.51 +/- 0.48 0.089% * 0.1094% (0.18 0.02 0.02) = 0.000% HN LYS+ 102 - QG2 THR 39 9.30 +/- 0.76 0.028% * 0.0649% (0.11 0.02 0.02) = 0.000% HE3 TRP 87 - QB ALA 91 11.36 +/- 0.81 0.008% * 0.1539% (0.25 0.02 0.02) = 0.000% HN TRP 27 - QG2 THR 39 14.40 +/- 0.59 0.002% * 0.2690% (0.44 0.02 0.02) = 0.000% HN ALA 61 - QB ALA 91 15.55 +/- 0.53 0.001% * 0.3246% (0.53 0.02 0.02) = 0.000% HN TRP 27 - QB ALA 91 17.27 +/- 0.39 0.001% * 0.5696% (0.92 0.02 0.02) = 0.000% HN ALA 61 - QG2 THR 39 14.24 +/- 0.47 0.002% * 0.1533% (0.25 0.02 0.02) = 0.000% HD1 TRP 87 - QG2 THR 23 12.32 +/- 0.42 0.005% * 0.0496% (0.08 0.02 0.02) = 0.000% HD1 TRP 87 - QG2 THR 39 16.09 +/- 0.53 0.001% * 0.2227% (0.36 0.02 0.02) = 0.000% HE3 TRP 87 - QG2 THR 39 15.10 +/- 0.48 0.001% * 0.0727% (0.12 0.02 0.02) = 0.000% HN THR 39 - QB ALA 91 23.87 +/- 0.54 0.000% * 0.4941% (0.80 0.02 0.02) = 0.000% HN ALA 91 - QG2 THR 23 15.83 +/- 0.72 0.001% * 0.0393% (0.06 0.02 0.02) = 0.000% HN LYS+ 102 - QB ALA 91 19.88 +/- 0.98 0.000% * 0.1374% (0.22 0.02 0.02) = 0.000% HN ALA 91 - QG2 THR 39 21.64 +/- 0.48 0.000% * 0.1767% (0.29 0.02 0.02) = 0.000% HN GLU- 36 - QG2 THR 23 16.13 +/- 0.42 0.001% * 0.0243% (0.04 0.02 0.02) = 0.000% HN THR 39 - QG2 THR 23 18.35 +/- 0.48 0.000% * 0.0519% (0.08 0.02 0.02) = 0.000% HN GLU- 36 - QB ALA 91 24.24 +/- 0.50 0.000% * 0.2316% (0.38 0.02 0.02) = 0.000% HN ALA 61 - QG2 THR 23 17.69 +/- 0.52 0.001% * 0.0341% (0.06 0.02 0.02) = 0.000% HE3 TRP 87 - QG2 THR 23 15.75 +/- 0.46 0.001% * 0.0162% (0.03 0.02 0.02) = 0.000% HN LYS+ 102 - QG2 THR 23 19.84 +/- 1.07 0.000% * 0.0144% (0.02 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 2542 (8.47, 1.25, 21.56 ppm): 15 chemical-shift based assignments, quality = 0.867, support = 3.03, residual support = 8.95: HN MET 92 - QB ALA 91 3.07 +/- 0.26 99.553% * 96.4895% (0.87 3.03 8.95) = 99.998% kept HN THR 46 - QB ALA 91 9.07 +/- 0.42 0.155% * 0.7194% (0.98 0.02 0.02) = 0.001% HN LYS+ 74 - QG2 THR 23 9.35 +/- 0.59 0.164% * 0.0669% (0.09 0.02 0.02) = 0.000% HN LYS+ 74 - QG2 THR 39 11.81 +/- 0.59 0.035% * 0.3006% (0.41 0.02 0.02) = 0.000% HN LYS+ 112 - QB ALA 91 13.17 +/- 1.09 0.027% * 0.2504% (0.34 0.02 0.02) = 0.000% HN LYS+ 74 - QB ALA 91 15.17 +/- 0.39 0.008% * 0.6366% (0.87 0.02 0.02) = 0.000% HN THR 46 - QG2 THR 23 11.81 +/- 0.36 0.035% * 0.0756% (0.10 0.02 0.02) = 0.000% HN MET 11 - QG2 THR 39 15.78 +/- 3.14 0.014% * 0.1823% (0.25 0.02 0.02) = 0.000% HN THR 46 - QG2 THR 39 17.38 +/- 0.38 0.003% * 0.3397% (0.46 0.02 0.02) = 0.000% HN MET 92 - QG2 THR 23 17.54 +/- 0.46 0.003% * 0.0669% (0.09 0.02 0.02) = 0.000% HN MET 92 - QG2 THR 39 23.06 +/- 0.42 0.001% * 0.3006% (0.41 0.02 0.02) = 0.000% HN LYS+ 112 - QG2 THR 39 21.68 +/- 0.37 0.001% * 0.1182% (0.16 0.02 0.02) = 0.000% HN MET 11 - QG2 THR 23 22.13 +/- 1.95 0.001% * 0.0406% (0.06 0.02 0.02) = 0.000% HN MET 11 - QB ALA 91 34.28 +/- 1.43 0.000% * 0.3861% (0.53 0.02 0.02) = 0.000% HN LYS+ 112 - QG2 THR 23 25.27 +/- 0.40 0.000% * 0.0263% (0.04 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.08 A, kept. Peak 2543 (4.39, 0.98, 24.07 ppm): 9 chemical-shift based assignments, quality = 0.715, support = 4.87, residual support = 51.5: HA LYS+ 99 - QD2 LEU 40 2.17 +/- 0.35 59.718% * 45.3498% (0.80 3.91 15.40) = 55.790% kept HA LEU 40 - QD2 LEU 40 2.36 +/- 0.49 40.246% * 53.3238% (0.61 6.07 97.02) = 44.210% kept HA ASN 35 - QD2 LEU 40 8.32 +/- 0.54 0.020% * 0.2674% (0.92 0.02 0.02) = 0.000% HA LEU 123 - QD2 LEU 40 9.47 +/- 0.83 0.012% * 0.2871% (0.99 0.02 0.02) = 0.000% HA ILE 56 - QD2 LEU 40 14.44 +/- 0.81 0.001% * 0.2740% (0.95 0.02 0.02) = 0.000% HA GLU- 15 - QD2 LEU 40 12.78 +/- 0.77 0.002% * 0.1191% (0.41 0.02 0.02) = 0.000% HA PRO 58 - QD2 LEU 40 14.54 +/- 0.45 0.001% * 0.1299% (0.45 0.02 0.02) = 0.000% HA ASP- 113 - QD2 LEU 40 15.97 +/- 0.39 0.001% * 0.1299% (0.45 0.02 0.02) = 0.000% HA SER 13 - QD2 LEU 40 17.60 +/- 1.42 0.000% * 0.1191% (0.41 0.02 0.02) = 0.000% Distance limit 2.84 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 = 0.976, support = 4.27, residual support = 95.2: HA LEU 40 - QD1 LEU 40 3.75 +/- 0.40 73.431% * 91.4389% (0.99 4.34 97.02) = 97.738% kept HA LYS+ 99 - QD1 LEU 40 4.54 +/- 0.39 24.462% * 6.3308% (0.31 0.97 15.40) = 2.254% kept HA LEU 123 - QD1 LEU 40 7.91 +/- 1.04 1.256% * 0.2576% (0.61 0.02 0.02) = 0.005% HA GLU- 15 - QD1 LEU 40 11.06 +/- 0.71 0.132% * 0.3809% (0.90 0.02 0.02) = 0.001% HA ASN 35 - QD1 LEU 40 9.64 +/- 0.59 0.255% * 0.1904% (0.45 0.02 0.02) = 0.001% HA GLN 17 - QD1 LEU 40 10.18 +/- 0.48 0.205% * 0.1311% (0.31 0.02 0.02) = 0.000% HA PRO 58 - QD1 LEU 40 12.95 +/- 0.39 0.047% * 0.3921% (0.92 0.02 0.02) = 0.000% HA SER 37 - QD1 LEU 40 10.79 +/- 0.24 0.139% * 0.1311% (0.31 0.02 0.02) = 0.000% HA ILE 56 - QD1 LEU 40 13.51 +/- 0.70 0.038% * 0.2067% (0.49 0.02 0.02) = 0.000% HA SER 13 - QD1 LEU 40 16.00 +/- 1.37 0.015% * 0.3809% (0.90 0.02 0.02) = 0.000% HA THR 46 - QD1 LEU 40 14.89 +/- 0.43 0.019% * 0.1594% (0.38 0.02 0.02) = 0.000% Distance limit 3.62 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 = 0.681, support = 0.02, residual support = 0.02: T HB3 HIS 122 - QD1 LEU 40 4.62 +/- 1.14 73.266% * 81.4215% (0.69 10.00 0.02 0.02) = 98.247% kept QE LYS+ 121 - QD1 LEU 40 6.81 +/- 2.42 25.823% * 4.0433% (0.34 1.00 0.02 0.02) = 1.720% kept QE LYS+ 74 - QD1 LEU 40 11.12 +/- 0.92 0.844% * 2.0759% (0.18 1.00 0.02 0.02) = 0.029% HB3 ASP- 78 - QD1 LEU 40 20.39 +/- 0.82 0.017% * 10.6304% (0.90 1.00 0.02 0.02) = 0.003% QB CYS 50 - QD1 LEU 40 16.68 +/- 0.43 0.050% * 1.8289% (0.15 1.00 0.02 0.02) = 0.002% Distance limit 3.63 A violated in 10 structures by 0.72 A, eliminated. Peak unassigned. Peak 2546 (7.18, 0.91, 26.66 ppm): 4 chemical-shift based assignments, quality = 0.874, support = 0.0199, residual support = 0.0199: QD PHE 59 - QD1 LEU 40 8.43 +/- 0.33 74.499% * 23.0961% (0.84 0.02 0.02) = 71.411% kept HE21 GLN 30 - QD1 LEU 40 10.42 +/- 0.60 21.751% * 27.6510% (1.00 0.02 0.02) = 24.961% kept HD1 TRP 27 - QD1 LEU 40 14.22 +/- 0.86 3.489% * 23.0961% (0.84 0.02 0.02) = 3.344% kept HH2 TRP 49 - QD1 LEU 40 21.67 +/- 0.55 0.262% * 26.1568% (0.95 0.02 0.02) = 0.285% Distance limit 3.66 A violated in 20 structures by 4.36 A, eliminated. Peak unassigned. Peak 2547 (7.18, 0.98, 24.07 ppm): 4 chemical-shift based assignments, quality = 0.881, support = 0.0199, residual support = 0.0199: QD PHE 59 - QD2 LEU 40 9.33 +/- 0.36 65.293% * 23.0961% (0.84 0.02 0.02) = 62.030% kept HE21 GLN 30 - QD2 LEU 40 10.94 +/- 0.85 26.399% * 27.6510% (1.00 0.02 0.02) = 30.026% kept HD1 TRP 27 - QD2 LEU 40 13.30 +/- 0.54 7.901% * 23.0961% (0.84 0.02 0.02) = 7.506% kept HH2 TRP 49 - QD2 LEU 40 21.81 +/- 0.57 0.406% * 26.1568% (0.95 0.02 0.02) = 0.437% Distance limit 3.48 A violated in 20 structures by 5.20 A, eliminated. Peak unassigned. Peak 2548 (9.01, 0.98, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 4.4, residual support = 17.5: HN VAL 41 - QD2 LEU 40 2.47 +/- 0.56 100.000% *100.0000% (0.73 4.40 17.45) = 100.000% kept Distance limit 3.02 A violated in 0 structures by 0.01 A, kept. Peak 2549 (9.69, 0.98, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 4.4, residual support = 8.98: HN LEU 98 - QD2 LEU 40 2.91 +/- 0.38 100.000% *100.0000% (0.97 4.40 8.98) = 100.000% kept Distance limit 3.44 A violated in 0 structures by 0.01 A, kept. Peak 2550 (8.88, 1.48, 42.31 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 4.73, residual support = 97.0: O HN LEU 40 - HB3 LEU 40 2.64 +/- 0.22 99.378% * 99.8661% (0.98 4.73 97.02) = 100.000% kept HN GLY 101 - HB3 LEU 40 7.21 +/- 1.27 0.621% * 0.0755% (0.18 0.02 0.02) = 0.000% HN LEU 40 - HB3 LEU 115 18.57 +/- 0.78 0.001% * 0.0496% (0.12 0.02 0.02) = 0.000% HN GLY 101 - HB3 LEU 115 19.84 +/- 0.93 0.001% * 0.0089% (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 = 5.07, residual support = 97.0: O HN LEU 40 - HB2 LEU 40 2.28 +/- 0.19 99.936% * 99.9636% (0.76 5.07 97.02) = 100.000% kept HN LEU 40 - HB2 LEU 67 8.24 +/- 1.23 0.064% * 0.0364% (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 = 32.8: QG2 VAL 70 - HB2 LEU 40 2.76 +/- 0.60 77.222% * 99.9538% (0.80 3.99 32.77) = 99.986% kept QG2 VAL 70 - HB2 LEU 67 3.91 +/- 0.92 22.778% * 0.0462% (0.07 0.02 0.44) = 0.014% Distance limit 3.43 A violated in 0 structures by 0.01 A, kept. Peak 2553 (0.18, 1.48, 42.31 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 3.99, residual support = 32.8: T QG2 VAL 70 - HB3 LEU 40 2.56 +/- 0.80 99.980% * 99.8828% (0.98 10.00 3.99 32.77) = 100.000% kept T QG2 VAL 70 - HB3 LEU 115 12.48 +/- 0.67 0.020% * 0.1172% (0.12 10.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.01 A, kept. Peak 2554 (4.37, 1.46, 26.98 ppm): 21 chemical-shift based assignments, quality = 0.241, support = 4.85, residual support = 89.2: O T HA LEU 40 - HG LEU 40 3.23 +/- 0.31 63.894% * 58.1144% (0.18 10.00 5.21 97.02) = 90.591% kept HA LYS+ 99 - HG LEU 40 4.18 +/- 0.40 13.882% * 24.9384% (0.98 1.00 1.53 15.40) = 8.446% kept HA ASP- 113 - HG LEU 115 5.78 +/- 1.21 3.740% * 10.0773% (0.53 1.00 1.14 0.02) = 0.920% HA PHE 59 - HG LEU 115 5.30 +/- 1.38 14.196% * 0.0655% (0.20 1.00 0.02 24.51) = 0.023% HA ILE 56 - HG LEU 115 5.38 +/- 0.77 3.872% * 0.1667% (0.50 1.00 0.02 0.02) = 0.016% T HA ASN 35 - HG LEU 40 10.34 +/- 0.57 0.058% * 2.9760% (0.90 10.00 0.02 0.02) = 0.004% HA LEU 123 - HG LEU 40 10.76 +/- 1.52 0.077% * 0.2536% (0.76 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HG LEU 73 10.65 +/- 0.82 0.057% * 0.0606% (0.18 1.00 0.02 0.02) = 0.000% HA ASN 35 - HG LEU 73 10.78 +/- 0.62 0.051% * 0.0555% (0.17 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG LEU 115 13.00 +/- 0.51 0.015% * 0.1468% (0.44 1.00 0.02 0.02) = 0.000% HA LEU 40 - HG LEU 73 9.38 +/- 0.85 0.127% * 0.0108% (0.03 1.00 0.02 0.02) = 0.000% HA PHE 59 - HG LEU 40 13.58 +/- 0.47 0.012% * 0.1132% (0.34 1.00 0.02 0.02) = 0.000% HA ILE 56 - HG LEU 40 17.25 +/- 0.86 0.003% * 0.2878% (0.87 1.00 0.02 0.02) = 0.000% T HA LEU 40 - HG LEU 115 18.77 +/- 1.10 0.002% * 0.3365% (0.10 10.00 0.02 0.02) = 0.000% T HA ASN 35 - HG LEU 115 25.37 +/- 1.15 0.000% * 1.7230% (0.52 10.00 0.02 0.02) = 0.000% HA ASP- 113 - HG LEU 40 19.55 +/- 0.51 0.001% * 0.3063% (0.92 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HG LEU 115 18.93 +/- 0.97 0.002% * 0.1883% (0.57 1.00 0.02 0.02) = 0.000% HA ILE 56 - HG LEU 73 17.50 +/- 0.73 0.003% * 0.0537% (0.16 1.00 0.02 0.02) = 0.000% HA PHE 59 - HG LEU 73 15.39 +/- 0.60 0.006% * 0.0211% (0.06 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG LEU 73 18.15 +/- 1.30 0.002% * 0.0473% (0.14 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HG LEU 73 23.88 +/- 0.65 0.000% * 0.0571% (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 = 4.0, residual support = 32.8: T QG2 VAL 70 - HG LEU 40 2.66 +/- 0.70 98.848% * 99.2404% (0.98 10.00 4.00 32.77) = 99.998% kept T QG2 VAL 70 - HG LEU 73 6.62 +/- 0.62 1.136% * 0.1850% (0.18 10.00 0.02 0.02) = 0.002% T QG2 VAL 70 - HG LEU 115 13.45 +/- 0.96 0.016% * 0.5746% (0.57 10.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.09 A, kept. Peak 2557 (0.17, 0.91, 26.66 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 3.47, residual support = 32.8: QG2 VAL 70 - QD1 LEU 40 1.72 +/- 0.13 100.000% *100.0000% (0.80 3.47 32.77) = 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 = 4.49, residual support = 32.8: QG2 VAL 70 - QD2 LEU 40 3.29 +/- 0.25 100.000% *100.0000% (0.53 4.49 32.77) = 100.000% kept Distance limit 3.11 A violated in 0 structures by 0.23 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 10.58 +/- 0.66 100.000% *100.0000% (0.15 0.02 0.02) = 100.000% kept Distance limit 2.52 A violated in 20 structures by 8.06 A, eliminated. Peak unassigned. Peak 2560 (1.47, 0.98, 24.07 ppm): 9 chemical-shift based assignments, quality = 0.679, support = 4.16, residual support = 97.0: O T HG LEU 40 - QD2 LEU 40 2.10 +/- 0.02 71.034% * 71.6167% (0.65 10.00 3.98 97.02) = 86.965% kept O HB3 LEU 40 - QD2 LEU 40 2.61 +/- 0.51 28.823% * 26.4543% (0.90 1.00 5.33 97.02) = 13.034% kept HG LEU 67 - QD2 LEU 40 7.48 +/- 1.51 0.074% * 0.0846% (0.76 1.00 0.02 0.02) = 0.000% T HG LEU 73 - QD2 LEU 40 8.40 +/- 1.05 0.023% * 0.2191% (0.20 10.00 0.02 0.02) = 0.000% T HG LEU 115 - QD2 LEU 40 13.26 +/- 0.88 0.001% * 1.1046% (1.00 10.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD2 LEU 40 7.78 +/- 0.95 0.034% * 0.0308% (0.28 1.00 0.02 0.02) = 0.000% QB ALA 120 - QD2 LEU 40 9.74 +/- 0.46 0.007% * 0.1105% (1.00 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - QD2 LEU 40 12.68 +/- 0.68 0.002% * 0.3078% (0.28 10.00 0.02 0.02) = 0.000% HB3 LEU 115 - QD2 LEU 40 12.14 +/- 0.75 0.002% * 0.0716% (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 = 0.261, support = 2.43, residual support = 15.4: T HB2 LYS+ 99 - QD2 LEU 40 2.55 +/- 0.68 63.697% * 55.3730% (0.28 10.00 2.58 15.40) = 68.687% kept T HB3 LYS+ 99 - QD2 LEU 40 2.97 +/- 0.70 36.263% * 44.3392% (0.22 10.00 2.09 15.40) = 31.313% kept HB VAL 43 - QD2 LEU 40 8.11 +/- 0.51 0.035% * 0.0747% (0.38 1.00 0.02 0.02) = 0.000% HB ILE 89 - QD2 LEU 40 14.57 +/- 0.43 0.001% * 0.1208% (0.61 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - QD2 LEU 40 11.79 +/- 0.52 0.003% * 0.0307% (0.15 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QD2 LEU 40 19.10 +/- 0.67 0.000% * 0.0615% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 2562 (3.47, 0.98, 24.07 ppm): 4 chemical-shift based assignments, quality = 0.295, support = 0.0199, residual support = 0.0199: HB2 HIS 122 - QD2 LEU 40 5.73 +/- 0.83 85.809% * 19.5836% (0.31 0.02 0.02) = 90.959% kept HA LEU 63 - QD2 LEU 40 8.25 +/- 0.52 13.804% * 11.1120% (0.18 0.02 0.02) = 8.303% kept HA LYS+ 112 - QD2 LEU 40 15.16 +/- 0.55 0.285% * 35.9222% (0.57 0.02 0.02) = 0.554% HB2 HIS 22 - QD2 LEU 40 18.29 +/- 0.76 0.102% * 33.3822% (0.53 0.02 0.02) = 0.185% Distance limit 3.44 A violated in 20 structures by 2.11 A, eliminated. Peak unassigned. Peak 2563 (3.02, 0.98, 24.07 ppm): 3 chemical-shift based assignments, quality = 0.687, support = 4.32, residual support = 15.4: QE LYS+ 99 - QD2 LEU 40 2.90 +/- 0.56 99.565% * 98.7207% (0.69 4.32 15.40) = 99.997% kept QE LYS+ 102 - QD2 LEU 40 8.21 +/- 0.51 0.340% * 0.6652% (1.00 0.02 0.02) = 0.002% QE LYS+ 38 - QD2 LEU 40 9.93 +/- 0.55 0.095% * 0.6141% (0.92 0.02 0.02) = 0.001% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 2564 (2.37, 0.98, 24.07 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 1.09, residual support = 1.37: T HB3 PHE 97 - QD2 LEU 40 3.41 +/- 0.50 96.445% * 99.2795% (0.84 10.00 1.09 1.37) = 99.992% kept HB2 GLU- 100 - QD2 LEU 40 6.44 +/- 0.35 3.440% * 0.2164% (0.99 1.00 0.02 0.02) = 0.008% QG GLN 32 - QD2 LEU 40 11.91 +/- 0.47 0.075% * 0.0745% (0.34 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - QD2 LEU 40 14.46 +/- 0.41 0.020% * 0.2065% (0.95 1.00 0.02 0.02) = 0.000% QG GLU- 79 - QD2 LEU 40 17.34 +/- 0.79 0.008% * 0.1412% (0.65 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - QD2 LEU 40 15.89 +/- 0.38 0.012% * 0.0819% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.01 A, kept. Peak 2565 (1.95, 0.91, 26.66 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 4.44, residual support = 97.0: O T HB2 LEU 40 - QD1 LEU 40 2.54 +/- 0.51 94.558% * 99.2435% (0.84 10.00 4.44 97.02) = 99.973% kept T HB2 LEU 67 - QD1 LEU 40 4.71 +/- 1.06 5.232% * 0.4885% (0.41 10.00 0.02 0.02) = 0.027% HB VAL 18 - QD1 LEU 40 9.18 +/- 1.15 0.106% * 0.0816% (0.69 1.00 0.02 0.02) = 0.000% HB3 MET 96 - QD1 LEU 40 9.24 +/- 0.60 0.099% * 0.0533% (0.45 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - QD1 LEU 40 14.63 +/- 0.95 0.004% * 0.0235% (0.20 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - QD1 LEU 40 19.39 +/- 0.56 0.001% * 0.1097% (0.92 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.06 A, kept. Peak 2566 (1.96, 0.98, 24.07 ppm): 6 chemical-shift based assignments, quality = 0.341, support = 5.35, residual support = 96.9: O HB2 LEU 40 - QD2 LEU 40 2.83 +/- 0.38 99.168% * 88.4981% (0.34 1.00 5.36 97.02) = 99.925% kept T HB2 LEU 67 - QD2 LEU 40 7.05 +/- 1.07 0.752% * 8.6843% (0.90 10.00 0.02 0.02) = 0.074% HB VAL 18 - QD2 LEU 40 10.69 +/- 1.22 0.063% * 0.9683% (1.00 1.00 0.02 0.02) = 0.001% HB2 LEU 115 - QD2 LEU 40 13.15 +/- 0.56 0.013% * 0.5095% (0.53 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - QD2 LEU 40 16.49 +/- 0.47 0.003% * 0.4713% (0.49 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - QD2 LEU 40 20.33 +/- 0.74 0.001% * 0.8684% (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 = 0.836, support = 3.61, residual support = 97.0: O T HB3 LEU 40 - QD1 LEU 40 2.43 +/- 0.34 32.863% * 84.9317% (0.90 10.00 3.36 97.02) = 75.801% kept O HG LEU 40 - QD1 LEU 40 2.10 +/- 0.01 66.087% * 13.4716% (0.65 1.00 4.40 97.02) = 24.179% kept T HG LEU 67 - QD1 LEU 40 5.20 +/- 1.51 0.999% * 0.7237% (0.76 10.00 0.02 0.02) = 0.020% T HB3 LEU 115 - QD1 LEU 40 11.48 +/- 0.76 0.003% * 0.6126% (0.65 10.00 0.02 0.02) = 0.000% QB ALA 120 - QD1 LEU 40 9.01 +/- 0.61 0.011% * 0.0945% (1.00 1.00 0.02 0.02) = 0.000% HG LEU 73 - QD1 LEU 40 8.13 +/- 0.91 0.026% * 0.0187% (0.20 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD1 LEU 40 10.08 +/- 0.93 0.007% * 0.0263% (0.28 1.00 0.02 0.02) = 0.000% HG LEU 115 - QD1 LEU 40 12.40 +/- 0.93 0.002% * 0.0945% (1.00 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD1 LEU 40 11.90 +/- 0.93 0.002% * 0.0263% (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 = 0.993, support = 4.41, residual support = 96.3: O T QD1 LEU 40 - HB2 LEU 40 2.54 +/- 0.51 69.562% * 98.0051% (1.00 10.00 4.44 97.02) = 99.298% kept O QD2 LEU 67 - HB2 LEU 67 3.09 +/- 0.21 26.954% * 1.7765% (0.08 1.00 4.39 60.24) = 0.697% T QD1 LEU 40 - HB2 LEU 67 4.71 +/- 1.06 3.069% * 0.0903% (0.09 10.00 0.02 0.02) = 0.004% QD2 LEU 67 - HB2 LEU 40 6.58 +/- 0.95 0.413% * 0.0879% (0.90 1.00 0.02 0.02) = 0.001% QG1 VAL 108 - HB2 LEU 40 17.20 +/- 0.38 0.001% * 0.0368% (0.38 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HB2 LEU 67 16.93 +/- 0.66 0.001% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.10 A, kept. Peak 2569 (0.91, 1.48, 42.31 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.36, residual support = 97.0: O T QD1 LEU 40 - HB3 LEU 40 2.43 +/- 0.34 99.525% * 99.7412% (1.00 10.00 3.36 97.02) = 100.000% kept QD2 LEU 67 - HB3 LEU 40 6.69 +/- 1.21 0.396% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% T QD1 LEU 40 - HB3 LEU 115 11.48 +/- 0.76 0.011% * 0.1170% (0.12 10.00 0.02 0.02) = 0.000% QG1 VAL 108 - HB3 LEU 115 8.96 +/- 0.77 0.058% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% QD2 LEU 67 - HB3 LEU 115 12.24 +/- 1.29 0.008% * 0.0105% (0.11 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HB3 LEU 40 16.84 +/- 0.53 0.001% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 2570 (0.99, 1.46, 26.98 ppm): 21 chemical-shift based assignments, quality = 0.866, support = 3.97, residual support = 96.8: O T QD2 LEU 40 - HG LEU 40 2.10 +/- 0.02 84.186% * 95.2518% (0.87 10.00 3.98 97.02) = 99.815% kept QD1 ILE 119 - HG LEU 115 3.51 +/- 0.88 14.483% * 0.9701% (0.10 1.00 1.74 9.51) = 0.175% T QD1 LEU 67 - HG LEU 40 5.37 +/- 1.51 0.834% * 0.9172% (0.84 10.00 0.02 0.02) = 0.010% T QD1 LEU 67 - HG LEU 73 8.81 +/- 1.46 0.033% * 0.1710% (0.16 10.00 0.02 0.02) = 0.000% T QD2 LEU 40 - HG LEU 73 8.40 +/- 1.05 0.029% * 0.1776% (0.16 10.00 0.02 0.02) = 0.000% T QD1 LEU 67 - HG LEU 115 11.46 +/- 1.88 0.004% * 0.5310% (0.48 10.00 0.02 0.02) = 0.000% QG2 ILE 103 - HG LEU 40 8.72 +/- 0.40 0.018% * 0.0797% (0.73 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HG LEU 73 5.42 +/- 0.44 0.338% * 0.0036% (0.03 1.00 0.02 0.02) = 0.000% T QD2 LEU 40 - HG LEU 115 13.26 +/- 0.88 0.001% * 0.5515% (0.50 10.00 0.02 0.02) = 0.000% QD2 LEU 71 - HG LEU 40 8.33 +/- 0.86 0.027% * 0.0192% (0.18 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 74 - HG LEU 40 15.50 +/- 1.84 0.001% * 0.6660% (0.61 10.00 0.02 0.02) = 0.000% HB VAL 75 - HG LEU 73 8.49 +/- 0.49 0.020% * 0.0178% (0.16 1.00 0.02 0.23) = 0.000% HG3 LYS+ 74 - HG LEU 73 8.97 +/- 0.71 0.016% * 0.0124% (0.11 1.00 0.02 41.21) = 0.000% T HG3 LYS+ 74 - HG LEU 115 16.24 +/- 1.41 0.000% * 0.3856% (0.35 10.00 0.02 0.02) = 0.000% QD1 ILE 119 - HG LEU 40 11.12 +/- 0.74 0.004% * 0.0192% (0.18 1.00 0.02 0.02) = 0.000% HB VAL 75 - HG LEU 40 14.98 +/- 1.39 0.001% * 0.0953% (0.87 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HG LEU 115 13.59 +/- 0.59 0.001% * 0.0462% (0.42 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HG LEU 73 12.06 +/- 0.66 0.003% * 0.0149% (0.14 1.00 0.02 0.02) = 0.000% HB VAL 75 - HG LEU 115 17.37 +/- 1.12 0.000% * 0.0551% (0.50 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - HG LEU 73 13.84 +/- 0.84 0.001% * 0.0036% (0.03 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HG LEU 115 17.93 +/- 1.07 0.000% * 0.0111% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 2.55 A violated in 0 structures by 0.00 A, kept. Peak 2571 (0.56, 0.76, 22.78 ppm): 18 chemical-shift based assignments, quality = 0.864, support = 3.63, residual support = 70.2: O T QG2 VAL 41 - QG1 VAL 41 2.08 +/- 0.05 74.779% * 92.4065% (0.87 10.00 3.67 70.98) = 98.231% kept QD2 LEU 98 - QG1 VAL 41 2.75 +/- 0.61 23.840% * 5.2049% (0.69 1.00 1.42 23.96) = 1.764% kept T QD1 LEU 73 - QG1 VAL 41 4.59 +/- 0.34 0.720% * 0.3288% (0.31 10.00 0.02 0.35) = 0.003% T QD1 LEU 63 - QG2 VAL 18 5.76 +/- 0.59 0.206% * 0.2513% (0.24 10.00 0.02 0.02) = 0.001% T QG2 VAL 41 - QG2 VAL 18 7.76 +/- 0.44 0.030% * 0.7062% (0.66 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - QG2 VAL 18 7.32 +/- 0.31 0.040% * 0.2513% (0.24 10.00 0.02 0.02) = 0.000% QD2 LEU 63 - QG2 VAL 18 6.48 +/- 0.62 0.100% * 0.0730% (0.69 1.00 0.02 0.02) = 0.000% T QD1 LEU 63 - QG1 VAL 41 8.18 +/- 0.28 0.021% * 0.3288% (0.31 10.00 0.02 0.02) = 0.000% T QD2 LEU 98 - QD2 LEU 104 6.23 +/- 0.60 0.138% * 0.0393% (0.04 10.00 0.02 4.54) = 0.000% T QG2 VAL 41 - QD2 LEU 104 7.44 +/- 0.64 0.045% * 0.0496% (0.05 10.00 0.02 0.02) = 0.000% QD2 LEU 63 - QG1 VAL 41 8.47 +/- 0.96 0.021% * 0.0955% (0.90 1.00 0.02 0.02) = 0.000% QD2 LEU 98 - QG2 VAL 18 9.42 +/- 0.81 0.010% * 0.0559% (0.52 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - QG1 VAL 41 10.63 +/- 1.25 0.005% * 0.0732% (0.69 1.00 0.02 0.02) = 0.000% T QD1 LEU 63 - QD2 LEU 104 8.68 +/- 0.75 0.018% * 0.0177% (0.02 10.00 0.02 0.02) = 0.000% QD1 LEU 80 - QG2 VAL 18 10.91 +/- 1.26 0.005% * 0.0559% (0.52 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - QD2 LEU 104 8.53 +/- 0.46 0.016% * 0.0051% (0.05 1.00 0.02 0.02) = 0.000% T QD1 LEU 73 - QD2 LEU 104 10.55 +/- 0.49 0.005% * 0.0177% (0.02 10.00 0.02 0.02) = 0.000% T QD1 LEU 80 - QD2 LEU 104 15.19 +/- 1.21 0.001% * 0.0393% (0.04 10.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2572 (1.30, 0.55, 21.65 ppm): 6 chemical-shift based assignments, quality = 0.175, support = 1.4, residual support = 9.26: QB ALA 34 - QG2 VAL 41 2.88 +/- 0.50 99.479% * 83.2059% (0.18 1.40 9.26) = 99.986% kept HG2 LYS+ 99 - QG2 VAL 41 8.07 +/- 0.48 0.306% * 1.3419% (0.20 0.02 0.02) = 0.005% QG2 THR 77 - QG2 VAL 41 10.92 +/- 0.44 0.050% * 6.4143% (0.95 0.02 0.02) = 0.004% HG2 LYS+ 38 - QG2 VAL 41 9.53 +/- 0.41 0.096% * 1.8853% (0.28 0.02 0.02) = 0.002% QB ALA 88 - QG2 VAL 41 11.78 +/- 0.51 0.032% * 4.1127% (0.61 0.02 0.02) = 0.002% QG2 THR 23 - QG2 VAL 41 11.38 +/- 0.37 0.037% * 3.0400% (0.45 0.02 0.02) = 0.001% Distance limit 3.10 A violated in 0 structures by 0.05 A, kept. Peak 2573 (1.42, 0.55, 21.65 ppm): 13 chemical-shift based assignments, quality = 0.341, support = 2.43, residual support = 23.6: T QB LEU 98 - QG2 VAL 41 3.26 +/- 0.15 52.753% * 94.0875% (0.34 10.00 2.47 23.96) = 98.260% kept HG LEU 73 - QG2 VAL 41 3.43 +/- 0.75 46.407% * 1.8882% (0.31 1.00 0.44 0.35) = 1.735% kept T HB2 LEU 80 - QG2 VAL 41 10.67 +/- 0.57 0.043% * 2.2087% (0.80 10.00 0.02 0.02) = 0.002% HG12 ILE 19 - QG2 VAL 41 8.68 +/- 0.78 0.223% * 0.2752% (1.00 1.00 0.02 0.02) = 0.001% HB3 LEU 67 - QG2 VAL 41 8.88 +/- 0.83 0.168% * 0.1895% (0.69 1.00 0.02 0.02) = 0.001% HB3 LYS+ 74 - QG2 VAL 41 8.94 +/- 0.34 0.119% * 0.1673% (0.61 1.00 0.02 0.02) = 0.000% HG LEU 80 - QG2 VAL 41 9.96 +/- 0.67 0.072% * 0.2662% (0.97 1.00 0.02 0.02) = 0.000% QB ALA 61 - QG2 VAL 41 10.94 +/- 0.28 0.037% * 0.2304% (0.84 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QG2 VAL 41 9.54 +/- 0.71 0.105% * 0.0614% (0.22 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QG2 VAL 41 12.46 +/- 1.83 0.030% * 0.1784% (0.65 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - QG2 VAL 41 12.09 +/- 0.48 0.021% * 0.1343% (0.49 1.00 0.02 0.02) = 0.000% QB ALA 110 - QG2 VAL 41 14.06 +/- 0.38 0.008% * 0.2704% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 12 - QG2 VAL 41 14.18 +/- 1.68 0.014% * 0.0426% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.05 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 11.12 +/- 0.45 100.000% *100.0000% (0.53 0.02 0.02) = 100.000% kept Distance limit 2.91 A violated in 20 structures by 8.21 A, eliminated. Peak unassigned. Peak 2575 (9.01, 1.84, 34.57 ppm): 1 chemical-shift based assignment, quality = 0.472, support = 4.37, residual support = 71.0: O HN VAL 41 - HB VAL 41 3.25 +/- 0.41 100.000% *100.0000% (0.47 4.37 70.98) = 100.000% kept Distance limit 3.34 A violated in 0 structures by 0.13 A, kept. Peak 2577 (9.70, 0.76, 22.78 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 2.75, residual support = 24.0: HN LEU 98 - QG1 VAL 41 4.01 +/- 0.57 80.247% * 99.4088% (0.98 2.75 23.96) = 99.989% kept HN LEU 98 - QD2 LEU 104 5.54 +/- 0.71 19.535% * 0.0388% (0.05 0.02 4.54) = 0.010% HN LEU 98 - QG2 VAL 18 10.56 +/- 0.62 0.218% * 0.5524% (0.75 0.02 0.02) = 0.002% Distance limit 3.62 A violated in 4 structures by 0.40 A, kept. Peak 2578 (7.28, 1.84, 34.57 ppm): 4 chemical-shift based assignments, quality = 0.562, support = 0.02, residual support = 0.02: QD PHE 60 - HB VAL 41 11.18 +/- 0.43 45.221% * 34.1212% (0.66 0.02 0.02) = 62.728% kept QE PHE 59 - HB VAL 41 11.58 +/- 1.09 39.465% * 12.0603% (0.23 0.02 0.02) = 19.350% kept HN LYS+ 66 - HB VAL 41 13.73 +/- 0.46 13.138% * 29.5320% (0.57 0.02 0.02) = 15.773% kept HN LYS+ 81 - HB VAL 41 18.48 +/- 0.60 2.176% * 24.2865% (0.47 0.02 0.02) = 2.149% kept Distance limit 3.56 A violated in 20 structures by 6.17 A, eliminated. Peak unassigned. Peak 2579 (8.94, 4.88, 60.22 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 5.15, residual support = 23.7: O HN VAL 42 - HA VAL 41 2.22 +/- 0.04 99.449% * 99.2541% (0.98 5.15 23.70) = 99.998% kept HN LEU 73 - HA VAL 41 5.42 +/- 0.34 0.507% * 0.3857% (0.98 0.02 0.35) = 0.002% HN ILE 19 - HA VAL 41 8.12 +/- 0.33 0.042% * 0.2387% (0.61 0.02 0.02) = 0.000% HN LYS+ 106 - HA VAL 41 13.47 +/- 0.23 0.002% * 0.1215% (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 = 5.06, residual support = 38.3: O HN VAL 43 - HA VAL 42 2.20 +/- 0.02 100.000% * 99.9071% (0.90 5.06 38.31) = 100.000% kept HN VAL 43 - HA PHE 55 17.67 +/- 0.50 0.000% * 0.0929% (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 = 0.344, support = 0.0199, residual support = 0.0199: QD2 LEU 31 - QG2 VAL 41 2.51 +/- 0.56 99.321% * 16.0745% (0.34 0.02 0.02) = 98.317% kept QG2 VAL 83 - QG2 VAL 41 6.87 +/- 0.72 0.477% * 37.7342% (0.80 0.02 0.02) = 1.109% kept QD1 ILE 89 - QG2 VAL 41 7.93 +/- 0.39 0.202% * 46.1912% (0.98 0.02 0.02) = 0.575% Distance limit 2.89 A violated in 1 structures by 0.09 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 = 0.807, support = 0.0196, residual support = 21.9: T HB VAL 41 - HB VAL 42 6.19 +/- 0.22 47.852% * 26.8420% (0.84 10.00 0.02 23.70) = 92.338% kept HB2 LEU 71 - HB VAL 42 6.85 +/- 0.27 26.370% * 1.3538% (0.42 1.00 0.02 2.29) = 2.566% kept QB LYS+ 66 - HB VAL 42 8.17 +/- 0.39 9.242% * 2.7752% (0.87 1.00 0.02 0.02) = 1.844% kept T QB LYS+ 102 - HB VAL 42 11.85 +/- 0.51 1.016% * 17.9927% (0.56 10.00 0.02 0.02) = 1.314% kept HG12 ILE 103 - HB VAL 42 9.85 +/- 0.82 3.389% * 2.4126% (0.75 1.00 0.02 0.02) = 0.588% HG2 PRO 93 - HB2 LYS+ 112 9.35 +/- 0.48 4.237% * 1.7026% (0.53 1.00 0.02 0.02) = 0.519% QB LYS+ 65 - HB VAL 42 9.81 +/- 0.42 3.165% * 1.4633% (0.46 1.00 0.02 0.02) = 0.333% HB3 PRO 52 - HB2 LYS+ 112 10.06 +/- 0.89 2.917% * 1.1905% (0.37 1.00 0.02 0.02) = 0.250% HG LEU 123 - HB VAL 42 12.83 +/- 1.02 0.680% * 1.6870% (0.53 1.00 0.02 0.02) = 0.082% QB LYS+ 66 - HB2 LYS+ 112 14.56 +/- 0.67 0.296% * 1.9585% (0.61 1.00 0.02 0.02) = 0.042% HG2 PRO 93 - HB VAL 42 15.35 +/- 0.43 0.209% * 2.4126% (0.75 1.00 0.02 0.02) = 0.036% HG LEU 123 - HB2 LYS+ 112 14.68 +/- 0.87 0.292% * 1.1905% (0.37 1.00 0.02 0.02) = 0.025% T HB VAL 41 - HB2 LYS+ 112 23.89 +/- 0.87 0.015% * 18.9430% (0.59 10.00 0.02 0.02) = 0.020% T QB LYS+ 102 - HB2 LYS+ 112 22.93 +/- 0.28 0.019% * 12.6979% (0.40 10.00 0.02 0.02) = 0.017% QB LYS+ 65 - HB2 LYS+ 112 15.35 +/- 0.70 0.216% * 1.0327% (0.32 1.00 0.02 0.02) = 0.016% HB3 PRO 52 - HB VAL 42 19.62 +/- 0.50 0.048% * 1.6870% (0.53 1.00 0.02 0.02) = 0.006% HG12 ILE 103 - HB2 LYS+ 112 21.69 +/- 0.73 0.027% * 1.7026% (0.53 1.00 0.02 0.02) = 0.003% HB2 LEU 71 - HB2 LYS+ 112 25.19 +/- 0.57 0.011% * 0.9554% (0.30 1.00 0.02 0.02) = 0.001% Distance limit 3.17 A violated in 20 structures by 2.45 A, eliminated. Peak unassigned. Peak 2584 (8.96, 0.15, 20.83 ppm): 4 chemical-shift based assignments, quality = 0.641, support = 5.21, residual support = 81.4: HN VAL 42 - QG2 VAL 42 2.84 +/- 0.29 86.513% * 71.6238% (0.64 5.39 86.06) = 94.443% kept HN LEU 73 - QG2 VAL 42 4.74 +/- 1.37 12.995% * 28.0524% (0.64 2.11 2.18) = 5.556% kept HN LYS+ 106 - QG2 VAL 42 8.66 +/- 0.91 0.193% * 0.2657% (0.64 0.02 0.02) = 0.001% HN ILE 19 - QG2 VAL 42 7.40 +/- 1.17 0.299% * 0.0581% (0.14 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 2585 (9.17, 0.15, 20.83 ppm): 1 chemical-shift based assignment, quality = 0.718, support = 5.14, residual support = 38.3: HN VAL 43 - QG2 VAL 42 3.85 +/- 0.17 100.000% *100.0000% (0.72 5.14 38.31) = 100.000% kept Distance limit 3.72 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 = 0.961, support = 3.98, residual support = 85.7: O T HA VAL 42 - QG1 VAL 42 2.38 +/- 0.20 93.114% * 91.5489% (0.97 10.00 4.00 86.06) = 99.618% kept HA THR 46 - QB ALA 47 3.81 +/- 0.04 6.049% * 5.3967% (0.44 1.00 2.59 12.68) = 0.381% T HA GLN 17 - QG1 VAL 42 9.11 +/- 0.67 0.041% * 0.5553% (0.59 10.00 0.02 0.02) = 0.000% HA GLN 90 - QB ALA 47 5.77 +/- 0.95 0.658% * 0.0297% (0.31 1.00 0.02 0.02) = 0.000% T HA PHE 55 - QB ALA 47 10.13 +/- 0.45 0.018% * 0.4476% (0.47 10.00 0.02 0.02) = 0.000% T HA PHE 55 - QG1 VAL 42 12.96 +/- 0.51 0.004% * 0.5183% (0.55 10.00 0.02 0.02) = 0.000% T HA VAL 42 - QB ALA 47 14.53 +/- 0.10 0.002% * 0.7906% (0.83 10.00 0.02 0.02) = 0.000% HA ALA 110 - QB ALA 47 8.30 +/- 0.57 0.067% * 0.0220% (0.23 1.00 0.02 0.02) = 0.000% HA THR 46 - QG1 VAL 42 9.80 +/- 0.41 0.023% * 0.0482% (0.51 1.00 0.02 0.02) = 0.000% HA ALA 110 - QG1 VAL 42 10.27 +/- 0.21 0.016% * 0.0255% (0.27 1.00 0.02 0.02) = 0.000% T HA GLN 17 - QB ALA 47 16.92 +/- 0.37 0.001% * 0.4795% (0.51 10.00 0.02 0.02) = 0.000% HA GLN 90 - QG1 VAL 42 13.24 +/- 0.47 0.004% * 0.0344% (0.36 1.00 0.02 0.02) = 0.000% HA SER 37 - QG1 VAL 42 14.29 +/- 0.32 0.002% * 0.0555% (0.59 1.00 0.02 0.02) = 0.000% HA SER 37 - QB ALA 47 26.05 +/- 0.32 0.000% * 0.0480% (0.51 1.00 0.02 0.02) = 0.000% Distance limit 3.04 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 = 0.816, support = 0.608, residual support = 1.32: QD PHE 60 - QG1 VAL 42 4.54 +/- 0.71 30.890% * 81.6652% (0.93 0.70 1.63) = 80.882% kept QE PHE 59 - QG1 VAL 42 3.83 +/- 0.82 67.650% * 8.7732% (0.33 0.21 0.02) = 19.029% kept HN LYS+ 66 - QG1 VAL 42 7.38 +/- 0.35 0.961% * 2.0144% (0.81 0.02 0.02) = 0.062% QD PHE 60 - QB ALA 47 8.81 +/- 0.29 0.316% * 2.0099% (0.80 0.02 0.02) = 0.020% HN LYS+ 81 - QB ALA 47 11.13 +/- 0.53 0.081% * 1.4306% (0.57 0.02 0.02) = 0.004% QE PHE 59 - QB ALA 47 11.00 +/- 0.56 0.084% * 0.7104% (0.28 0.02 0.02) = 0.002% HN LYS+ 81 - QG1 VAL 42 15.36 +/- 0.43 0.011% * 1.6566% (0.66 0.02 0.02) = 0.001% HN LYS+ 66 - QB ALA 47 17.22 +/- 0.38 0.006% * 1.7396% (0.70 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 4 structures by 0.44 A, kept. Peak 2588 (8.96, 0.37, 21.48 ppm): 8 chemical-shift based assignments, quality = 0.773, support = 5.13, residual support = 78.8: HN VAL 42 - QG1 VAL 42 3.74 +/- 0.07 72.847% * 77.5131% (0.77 5.47 86.06) = 91.400% kept HN LEU 73 - QG1 VAL 42 4.53 +/- 0.38 24.866% * 21.3530% (0.77 1.51 2.18) = 8.594% kept HN LYS+ 106 - QG1 VAL 42 7.83 +/- 0.31 0.940% * 0.2836% (0.77 0.02 0.02) = 0.004% HN ILE 19 - QG1 VAL 42 7.44 +/- 0.64 1.265% * 0.0620% (0.17 0.02 0.02) = 0.001% HN LEU 73 - QB ALA 47 13.57 +/- 0.19 0.032% * 0.2449% (0.67 0.02 0.02) = 0.000% HN LYS+ 106 - QB ALA 47 14.99 +/- 0.35 0.018% * 0.2449% (0.67 0.02 0.02) = 0.000% HN VAL 42 - QB ALA 47 15.64 +/- 0.14 0.014% * 0.2449% (0.67 0.02 0.02) = 0.000% HN ILE 19 - QB ALA 47 14.89 +/- 0.37 0.019% * 0.0536% (0.15 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.04 A, kept. Peak 2589 (9.19, 0.37, 21.48 ppm): 4 chemical-shift based assignments, quality = 0.397, support = 5.14, residual support = 38.3: HN VAL 43 - QG1 VAL 42 2.77 +/- 0.29 99.982% * 99.3953% (0.40 5.14 38.31) = 100.000% kept HN VAL 43 - QB ALA 47 13.00 +/- 0.11 0.011% * 0.3341% (0.34 0.02 0.02) = 0.000% HN VAL 24 - QG1 VAL 42 15.40 +/- 0.44 0.004% * 0.1452% (0.15 0.02 0.02) = 0.000% HN VAL 24 - QB ALA 47 15.50 +/- 0.50 0.004% * 0.1254% (0.13 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 7.03 +/- 0.49 99.591% * 53.6601% (0.43 0.02 0.02) = 99.646% kept HN LEU 104 - QB ALA 47 17.77 +/- 0.37 0.409% * 46.3399% (0.37 0.02 0.02) = 0.354% Distance limit 3.64 A violated in 20 structures by 3.39 A, eliminated. Peak unassigned. Peak 2591 (6.65, 0.37, 21.60 ppm): 6 chemical-shift based assignments, quality = 0.292, support = 3.93, residual support = 17.1: HN TRP 49 - QB ALA 47 2.84 +/- 0.15 99.830% * 95.2928% (0.29 3.93 17.06) = 99.998% kept HE22 GLN 30 - QG1 VAL 42 9.07 +/- 0.54 0.102% * 0.8745% (0.53 0.02 0.02) = 0.001% HD22 ASN 69 - QG1 VAL 42 10.05 +/- 0.83 0.062% * 1.0059% (0.61 0.02 0.02) = 0.001% HE22 GLN 30 - QB ALA 47 16.30 +/- 0.69 0.003% * 1.1418% (0.69 0.02 0.02) = 0.000% HN TRP 49 - QG1 VAL 42 16.04 +/- 0.43 0.003% * 0.3717% (0.22 0.02 0.02) = 0.000% HD22 ASN 69 - QB ALA 47 22.90 +/- 0.94 0.000% * 1.3133% (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 = 0.395, support = 2.33, residual support = 9.49: O HN ALA 47 - QB ALA 47 2.43 +/- 0.15 96.742% * 62.6325% (0.39 2.36 9.64) = 98.151% kept QD PHE 95 - QG1 VAL 42 4.33 +/- 0.21 3.193% * 35.7182% (0.70 0.75 1.49) = 1.848% kept QD PHE 95 - QB ALA 47 8.48 +/- 0.28 0.057% * 1.2436% (0.91 0.02 0.02) = 0.001% HN ALA 47 - QG1 VAL 42 11.84 +/- 0.41 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 = 2.06, residual support = 15.1: HG LEU 98 - QG1 VAL 43 3.39 +/- 1.18 82.046% * 5.5163% (0.58 1.00 0.44 0.60) = 56.641% kept HB VAL 42 - QG1 VAL 43 5.17 +/- 0.08 4.682% * 62.4395% (0.62 1.00 4.68 38.31) = 36.587% kept T HB3 LEU 73 - QG1 VAL 43 5.47 +/- 0.75 10.988% * 2.9713% (0.69 10.00 0.02 7.90) = 4.086% kept HB3 ASP- 44 - QG1 VAL 43 6.99 +/- 0.18 0.797% * 26.4586% (0.34 1.00 3.63 15.21) = 2.638% kept HG3 LYS+ 106 - QG1 VAL 43 7.49 +/- 0.55 0.497% * 0.3678% (0.85 1.00 0.02 0.02) = 0.023% QB ALA 84 - QG1 VAL 43 8.18 +/- 0.27 0.305% * 0.2971% (0.69 1.00 0.02 0.02) = 0.011% HB2 LEU 63 - QG1 VAL 43 8.72 +/- 0.50 0.224% * 0.1081% (0.25 1.00 0.02 0.02) = 0.003% HG3 LYS+ 33 - QG1 VAL 43 10.06 +/- 0.46 0.100% * 0.2358% (0.54 1.00 0.02 0.02) = 0.003% HG3 LYS+ 102 - QG1 VAL 43 10.54 +/- 0.79 0.067% * 0.3113% (0.72 1.00 0.02 0.02) = 0.003% HB3 PRO 93 - QG1 VAL 43 10.99 +/- 0.30 0.053% * 0.3113% (0.72 1.00 0.02 0.02) = 0.002% HB3 LEU 80 - QG1 VAL 43 8.94 +/- 0.63 0.204% * 0.0769% (0.18 1.00 0.02 0.02) = 0.002% HG3 LYS+ 65 - QG1 VAL 43 13.60 +/- 0.65 0.016% * 0.2671% (0.62 1.00 0.02 0.02) = 0.001% QB ALA 124 - QG1 VAL 43 14.62 +/- 0.63 0.010% * 0.2046% (0.47 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QG1 VAL 43 17.37 +/- 0.33 0.003% * 0.3373% (0.78 1.00 0.02 0.02) = 0.000% QB ALA 12 - QG1 VAL 43 16.25 +/- 1.52 0.008% * 0.0969% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.07 A, kept. Peak 2594 (6.33, 0.76, 21.16 ppm): 2 chemical-shift based assignments, quality = 0.302, support = 1.19, residual support = 6.68: T HH2 TRP 27 - QG1 VAL 43 1.78 +/- 0.05 96.164% * 43.1726% (0.31 10.00 1.11 6.68) = 95.012% kept T HZ3 TRP 27 - QG1 VAL 43 3.33 +/- 0.43 3.836% * 56.8274% (0.22 10.00 2.73 6.68) = 4.988% kept Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 2595 (9.17, 0.76, 21.16 ppm): 1 chemical-shift based assignment, quality = 0.804, support = 5.01, residual support = 59.4: HN VAL 43 - QG1 VAL 43 2.09 +/- 0.23 100.000% *100.0000% (0.80 5.01 59.38) = 100.000% kept Distance limit 3.13 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 = 0.385, support = 3.67, residual support = 15.3: HN ASP- 44 - QG2 VAL 43 3.11 +/- 0.19 90.679% * 82.1470% (0.39 3.71 15.21) = 98.301% kept HN ASN 28 - QD2 LEU 31 4.95 +/- 0.54 7.955% * 16.1286% (0.18 1.55 17.93) = 1.693% kept HN ASN 28 - QG2 VAL 43 7.96 +/- 0.64 0.370% * 0.7230% (0.63 0.02 0.02) = 0.004% HN ASP- 44 - QD2 LEU 31 7.18 +/- 0.36 0.693% * 0.1272% (0.11 0.02 0.02) = 0.001% HN GLU- 25 - QG2 VAL 43 10.53 +/- 0.57 0.065% * 0.4121% (0.36 0.02 0.02) = 0.000% HN GLU- 25 - QD2 LEU 31 8.73 +/- 0.46 0.202% * 0.1182% (0.10 0.02 0.02) = 0.000% HN ASN 69 - QG2 VAL 43 13.66 +/- 0.46 0.013% * 0.2672% (0.23 0.02 0.02) = 0.000% HN ASN 69 - QD2 LEU 31 12.75 +/- 0.85 0.023% * 0.0767% (0.07 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.02 A, kept. Peak 2597 (9.17, 1.77, 34.62 ppm): 1 chemical-shift based assignment, quality = 0.866, support = 4.23, residual support = 59.4: O HN VAL 43 - HB VAL 43 2.87 +/- 0.22 100.000% *100.0000% (0.87 4.23 59.38) = 100.000% kept Distance limit 3.35 A violated in 0 structures by 0.02 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 3.39 +/- 0.27 100.000% *100.0000% (0.51 1.50 16.41) = 100.000% kept Distance limit 3.61 A violated in 1 structures by 0.04 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 4.48 +/- 0.10 100.000% *100.0000% (0.80 10.00 0.02 13.49) = 100.000% kept Distance limit 3.70 A violated in 20 structures by 0.79 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 = 35.0: O HN ASP- 44 - HB3 ASP- 44 3.64 +/- 0.06 99.978% * 99.1508% (0.98 3.37 35.04) = 100.000% kept HN ASN 28 - HB3 ASP- 44 15.90 +/- 0.46 0.015% * 0.2694% (0.45 0.02 0.02) = 0.000% HN GLU- 25 - HB3 ASP- 44 18.15 +/- 0.50 0.007% * 0.5798% (0.97 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.24 A, kept. Peak 2601 (4.92, 2.27, 38.87 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 2.0, residual support = 6.0: HA LYS+ 74 - HB2 ASP- 44 3.42 +/- 0.39 99.952% * 92.0164% (0.92 1.00 2.00 6.00) = 99.996% kept T HA MET 92 - HB2 ASP- 44 12.72 +/- 0.42 0.048% * 7.9836% (0.80 10.00 0.02 0.02) = 0.004% Distance limit 3.83 A violated in 0 structures by 0.02 A, kept. Peak 2602 (8.78, 2.27, 38.87 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 3.03, residual support = 35.0: O HN ASP- 44 - HB2 ASP- 44 2.49 +/- 0.13 99.996% * 99.0568% (0.98 3.03 35.04) = 100.000% kept HN ASN 28 - HB2 ASP- 44 14.62 +/- 0.51 0.003% * 0.2992% (0.45 0.02 0.02) = 0.000% HN GLU- 25 - HB2 ASP- 44 16.99 +/- 0.53 0.001% * 0.6440% (0.97 0.02 0.02) = 0.000% Distance limit 3.26 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 = 0.49, support = 3.91, residual support = 24.3: O HN ASP- 44 - HA ASP- 44 2.92 +/- 0.00 19.189% * 80.5286% (0.80 3.78 35.04) = 50.370% kept O HN PHE 45 - HA ASP- 44 2.29 +/- 0.01 80.794% * 18.8448% (0.18 4.04 13.49) = 49.630% kept HN ALA 110 - HA ASP- 44 9.49 +/- 0.28 0.016% * 0.1817% (0.34 0.02 0.02) = 0.000% HN GLU- 25 - HA ASP- 44 17.23 +/- 0.36 0.000% * 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 = 4.71: HA PHE 95 - HA ASP- 44 2.61 +/- 0.20 100.000% *100.0000% (0.87 2.00 4.71) = 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 = 27.1: T HB THR 94 - HB2 PHE 45 2.87 +/- 0.22 99.744% * 98.9931% (0.65 10.00 2.96 27.13) = 100.000% kept QB SER 85 - HB2 PHE 45 10.63 +/- 0.46 0.045% * 0.1477% (0.97 1.00 0.02 0.02) = 0.000% QB SER 48 - HB2 PHE 45 10.26 +/- 0.36 0.053% * 0.1169% (0.76 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 PHE 45 9.84 +/- 0.25 0.067% * 0.0522% (0.34 1.00 0.02 0.02) = 0.000% HA ALA 88 - HB2 PHE 45 9.86 +/- 0.39 0.070% * 0.0268% (0.18 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 PHE 45 13.36 +/- 0.21 0.011% * 0.0745% (0.49 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HB2 PHE 45 17.82 +/- 0.41 0.002% * 0.1413% (0.92 1.00 0.02 0.02) = 0.000% QB SER 117 - HB2 PHE 45 15.69 +/- 0.47 0.004% * 0.0382% (0.25 1.00 0.02 0.02) = 0.000% HA ALA 120 - HB2 PHE 45 19.76 +/- 0.46 0.001% * 0.1448% (0.95 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 PHE 45 20.87 +/- 0.45 0.001% * 0.1477% (0.97 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HB2 PHE 45 19.63 +/- 0.35 0.001% * 0.0866% (0.57 1.00 0.02 0.02) = 0.000% HA GLN 32 - HB2 PHE 45 20.00 +/- 0.28 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 = 8.47: QG2 THR 77 - HB2 PHE 45 3.66 +/- 0.17 94.457% * 94.3282% (0.45 1.84 8.48) = 99.940% kept QG2 ILE 56 - HB2 PHE 45 6.29 +/- 1.19 4.846% * 1.0280% (0.45 0.02 0.02) = 0.056% QB ALA 88 - HB2 PHE 45 8.58 +/- 0.41 0.624% * 0.3538% (0.15 0.02 0.02) = 0.002% QG2 THR 23 - HB2 PHE 45 13.49 +/- 0.32 0.040% * 2.1691% (0.95 0.02 0.02) = 0.001% QB ALA 34 - HB2 PHE 45 13.97 +/- 0.21 0.032% * 1.4834% (0.65 0.02 0.02) = 0.001% HG3 LYS+ 38 - HB2 PHE 45 24.41 +/- 0.67 0.001% * 0.6375% (0.28 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.10 A, kept. Peak 2607 (0.63, 3.05, 39.30 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 0.75, residual support = 9.31: T QG2 ILE 89 - HB2 PHE 45 2.46 +/- 0.30 99.925% * 99.8023% (1.00 10.00 0.75 9.31) = 100.000% kept QG1 VAL 83 - HB2 PHE 45 8.91 +/- 0.43 0.073% * 0.1510% (0.57 1.00 0.02 2.43) = 0.000% QD1 LEU 104 - HB2 PHE 45 15.01 +/- 0.73 0.003% * 0.0467% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 2608 (1.31, 2.42, 39.30 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 2.25, residual support = 8.48: QG2 THR 77 - HB3 PHE 45 2.53 +/- 0.19 99.821% * 96.7442% (0.87 2.25 8.48) = 99.999% kept QB ALA 88 - HB3 PHE 45 8.92 +/- 0.35 0.059% * 0.9826% (0.99 0.02 0.02) = 0.001% HB3 LEU 80 - HB3 PHE 45 8.20 +/- 1.09 0.115% * 0.1962% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB3 PHE 45 14.99 +/- 0.52 0.003% * 0.3721% (0.38 0.02 0.02) = 0.000% HB2 LEU 31 - HB3 PHE 45 15.74 +/- 0.33 0.002% * 0.3060% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB3 PHE 45 20.77 +/- 0.50 0.000% * 0.6413% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB3 PHE 45 24.31 +/- 0.51 0.000% * 0.7576% (0.76 0.02 0.02) = 0.000% Distance limit 3.31 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 = 9.31: T QG2 ILE 89 - HB3 PHE 45 2.46 +/- 0.34 100.000% *100.0000% (0.69 10.00 0.75 9.31) = 100.000% kept Distance limit 3.44 A violated in 0 structures by 0.01 A, kept. Peak 2610 (6.84, 3.05, 39.30 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 3.92, residual support = 77.4: O QD PHE 45 - HB2 PHE 45 2.66 +/- 0.02 99.995% * 98.4759% (0.65 3.92 77.36) = 100.000% kept HD2 HIS 122 - HB2 PHE 45 14.92 +/- 0.48 0.003% * 0.6966% (0.90 0.02 0.02) = 0.000% HE22 GLN 116 - HB2 PHE 45 19.16 +/- 1.17 0.001% * 0.6738% (0.87 0.02 0.02) = 0.000% HE22 GLN 17 - HB2 PHE 45 19.71 +/- 1.28 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 2.48 +/- 0.06 99.571% * 98.9673% (0.73 3.68 77.36) = 99.999% kept HN ASP- 44 - HB2 PHE 45 6.33 +/- 0.12 0.361% * 0.1648% (0.22 0.02 13.49) = 0.001% HN ALA 110 - HB2 PHE 45 8.42 +/- 0.40 0.067% * 0.6833% (0.92 0.02 0.02) = 0.000% HN GLU- 25 - HB2 PHE 45 16.79 +/- 0.37 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 77.36) = 100.000% kept HD2 HIS 122 - HB3 PHE 45 16.36 +/- 0.47 0.001% * 0.5922% (0.90 0.02 0.02) = 0.000% HE22 GLN 116 - HB3 PHE 45 20.63 +/- 1.21 0.000% * 0.5728% (0.87 0.02 0.02) = 0.000% HE22 GLN 17 - HB3 PHE 45 19.47 +/- 1.34 0.000% * 0.1307% (0.20 0.02 0.02) = 0.000% Distance limit 3.23 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 +/- 0.03 97.277% * 99.0510% (0.73 4.01 77.36) = 99.994% kept HN ASP- 44 - HB3 PHE 45 6.72 +/- 0.09 2.458% * 0.1514% (0.22 0.02 13.49) = 0.004% HN ALA 110 - HB3 PHE 45 9.89 +/- 0.45 0.249% * 0.6279% (0.92 0.02 0.02) = 0.002% HN GLU- 25 - HB3 PHE 45 15.55 +/- 0.37 0.016% * 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 = 1.23, residual support = 3.96: HA ASP- 76 - QG2 THR 46 2.65 +/- 0.42 100.000% *100.0000% (0.41 1.23 3.96) = 100.000% kept Distance limit 3.23 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 2.14 +/- 0.18 99.878% * 97.6986% (0.76 3.39 34.52) = 99.999% kept HN LYS+ 74 - QG2 THR 46 7.07 +/- 0.27 0.093% * 0.7550% (1.00 0.02 0.02) = 0.001% HN MET 92 - QG2 THR 46 8.53 +/- 0.59 0.028% * 0.4274% (0.57 0.02 0.02) = 0.000% HN LYS+ 112 - QG2 THR 46 14.53 +/- 0.49 0.001% * 0.4884% (0.65 0.02 0.02) = 0.000% HN MET 11 - QG2 THR 46 25.51 +/- 1.19 0.000% * 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 3.48 +/- 0.21 98.687% * 97.9523% (0.25 3.20 12.68) = 99.972% kept QD PHE 95 - QG2 THR 46 7.44 +/- 0.44 1.313% * 2.0477% (0.84 0.02 0.02) = 0.028% Distance limit 3.76 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 = 0.296, support = 0.66, residual support = 0.337: QB CYS 50 - QG2 THR 46 4.47 +/- 0.37 20.973% * 75.1187% (0.31 0.99 0.57) = 57.851% kept QE LYS+ 74 - QG2 THR 46 3.19 +/- 1.08 78.854% * 14.5472% (0.28 0.21 0.02) = 42.122% kept HB2 PHE 72 - QG2 THR 46 10.28 +/- 0.63 0.131% * 4.9199% (1.00 0.02 0.02) = 0.024% HA ALA 64 - QG2 THR 46 12.58 +/- 0.53 0.040% * 2.0271% (0.41 0.02 0.02) = 0.003% HB3 ASN 69 - QG2 THR 46 19.77 +/- 0.38 0.003% * 3.3871% (0.69 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 2 structures by 0.20 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 = 9.75: O HN SER 48 - HA SER 48 2.73 +/- 0.03 99.998% * 99.4917% (0.49 2.61 9.75) = 100.000% kept HN SER 48 - HB2 SER 82 16.57 +/- 0.40 0.002% * 0.3348% (0.21 0.02 0.02) = 0.000% HN SER 48 - HA VAL 70 25.82 +/- 0.34 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 = 9.75: O HN SER 48 - QB SER 48 2.31 +/- 0.16 99.997% * 99.6158% (0.95 2.61 9.75) = 100.000% kept HN SER 48 - QB SER 85 13.28 +/- 0.61 0.003% * 0.1859% (0.23 0.02 0.02) = 0.000% HN SER 48 - QB SER 117 21.69 +/- 0.80 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 = 0.936, support = 4.01, residual support = 72.6: O HN TRP 49 - HB2 TRP 49 2.66 +/- 0.35 91.645% * 86.8006% (0.95 4.02 73.50) = 98.685% kept HN CYS 50 - HB2 TRP 49 4.04 +/- 0.12 8.355% * 12.6872% (0.15 3.60 4.13) = 1.315% kept HE22 GLN 30 - HB2 TRP 49 24.32 +/- 0.79 0.000% * 0.4217% (0.92 0.02 0.02) = 0.000% HD22 ASN 69 - HB2 TRP 49 32.48 +/- 1.26 0.000% * 0.0904% (0.20 0.02 0.02) = 0.000% Distance limit 3.93 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 = 3.79, residual support = 73.5: O HD1 TRP 49 - HB2 TRP 49 3.21 +/- 0.19 99.994% * 98.3988% (0.80 3.79 73.50) = 100.000% kept HD2 HIS 22 - HB2 TRP 49 17.47 +/- 1.12 0.004% * 0.5980% (0.92 0.02 0.02) = 0.000% HN THR 23 - HB2 TRP 49 20.45 +/- 0.51 0.002% * 0.1000% (0.15 0.02 0.02) = 0.000% HN LEU 67 - HB2 TRP 49 26.24 +/- 0.33 0.000% * 0.2904% (0.45 0.02 0.02) = 0.000% HD21 ASN 35 - HB2 TRP 49 32.38 +/- 0.83 0.000% * 0.6128% (0.95 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 2623 (6.63, 3.15, 29.61 ppm): 4 chemical-shift based assignments, quality = 0.749, support = 3.99, residual support = 69.2: O HN TRP 49 - HB3 TRP 49 3.51 +/- 0.19 68.739% * 86.8170% (0.79 4.02 73.50) = 93.776% kept HN CYS 50 - HB3 TRP 49 4.03 +/- 0.12 31.260% * 12.6708% (0.13 3.59 4.13) = 6.224% kept HE22 GLN 30 - HB3 TRP 49 24.75 +/- 0.79 0.001% * 0.4218% (0.77 0.02 0.02) = 0.000% HD22 ASN 69 - HB3 TRP 49 32.27 +/- 1.39 0.000% * 0.0904% (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 = 3.79, residual support = 73.5: O HD1 TRP 49 - HB3 TRP 49 3.88 +/- 0.04 99.985% * 98.3985% (0.67 3.79 73.50) = 100.000% kept HD2 HIS 22 - HB3 TRP 49 18.12 +/- 1.19 0.010% * 0.5981% (0.77 0.02 0.02) = 0.000% HN THR 23 - HB3 TRP 49 21.27 +/- 0.54 0.004% * 0.1000% (0.13 0.02 0.02) = 0.000% HN LEU 67 - HB3 TRP 49 25.88 +/- 0.38 0.001% * 0.2905% (0.37 0.02 0.02) = 0.000% HD21 ASN 35 - HB3 TRP 49 32.92 +/- 1.00 0.000% * 0.6129% (0.79 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.51 A, kept. Peak 2625 (2.64, 3.15, 29.61 ppm): 3 chemical-shift based assignments, quality = 0.72, support = 0.0199, residual support = 3.46: HB2 PRO 52 - HB3 TRP 49 8.76 +/- 0.22 99.106% * 45.9163% (0.72 0.02 3.48) = 99.403% kept HB2 ASP- 62 - HB3 TRP 49 21.00 +/- 0.80 0.531% * 45.9163% (0.72 0.02 0.02) = 0.532% HG2 MET 96 - HB3 TRP 49 22.37 +/- 0.44 0.364% * 8.1674% (0.13 0.02 0.02) = 0.065% Distance limit 3.73 A violated in 20 structures by 5.03 A, eliminated. Peak unassigned. Peak 2626 (2.40, 3.15, 29.61 ppm): 6 chemical-shift based assignments, quality = 0.492, support = 0.0199, residual support = 0.0199: HB3 PHE 45 - HB3 TRP 49 12.96 +/- 0.18 52.568% * 16.1708% (0.47 0.02 0.02) = 51.715% kept QE LYS+ 112 - HB3 TRP 49 14.99 +/- 1.42 24.140% * 16.1708% (0.47 0.02 0.02) = 23.748% kept QG GLU- 79 - HB3 TRP 49 15.73 +/- 0.67 16.601% * 13.9029% (0.41 0.02 0.02) = 14.041% kept HB VAL 107 - HB3 TRP 49 18.64 +/- 0.39 6.025% * 27.0190% (0.79 0.02 0.02) = 9.903% kept QG GLN 32 - HB3 TRP 49 29.71 +/- 0.93 0.378% * 22.8711% (0.67 0.02 0.02) = 0.526% HG2 GLU- 29 - HB3 TRP 49 30.89 +/- 0.68 0.288% * 3.8655% (0.11 0.02 0.02) = 0.068% Distance limit 3.79 A violated in 20 structures by 7.84 A, eliminated. Peak unassigned. Peak 2627 (0.38, 2.80, 44.93 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 4.26, residual support = 11.3: QB ALA 47 - QB CYS 50 3.72 +/- 0.09 99.776% * 98.9968% (0.65 4.26 11.34) = 99.999% kept QB ALA 64 - QB CYS 50 12.17 +/- 0.43 0.082% * 0.4650% (0.65 0.02 0.02) = 0.000% QG1 VAL 42 - QB CYS 50 12.25 +/- 0.48 0.080% * 0.3782% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 112 - QB CYS 50 12.97 +/- 1.00 0.062% * 0.1600% (0.22 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.27 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 3.08 +/- 0.60 96.953% * 99.5977% (1.00 10.00 1.50 8.20) = 99.997% kept HD3 PRO 52 - QB CYS 50 5.95 +/- 0.20 2.713% * 0.0966% (0.73 1.00 0.02 0.02) = 0.003% HD2 PRO 58 - QB CYS 50 8.41 +/- 0.34 0.324% * 0.0648% (0.49 1.00 0.02 0.02) = 0.000% HA VAL 83 - QB CYS 50 16.96 +/- 0.38 0.005% * 0.0547% (0.41 1.00 0.02 0.02) = 0.000% HA GLN 30 - QB CYS 50 21.15 +/- 0.44 0.001% * 0.1066% (0.80 1.00 0.02 0.02) = 0.000% HB3 SER 82 - QB CYS 50 17.99 +/- 0.39 0.004% * 0.0296% (0.22 1.00 0.02 0.02) = 0.000% HA GLU- 100 - QB CYS 50 25.66 +/- 0.53 0.000% * 0.0500% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.02 A, kept. Peak 2629 (6.61, 2.80, 44.93 ppm): 4 chemical-shift based assignments, quality = 0.786, support = 1.35, residual support = 6.86: O HN CYS 50 - QB CYS 50 2.91 +/- 0.14 93.632% * 38.2360% (0.80 1.23 7.16) = 90.175% kept HN TRP 49 - QB CYS 50 4.57 +/- 0.14 6.363% * 61.3042% (0.65 2.43 4.13) = 9.825% kept HN VAL 83 - QB CYS 50 16.08 +/- 0.37 0.004% * 0.2656% (0.34 0.02 0.02) = 0.000% HE22 GLN 30 - QB CYS 50 17.57 +/- 0.65 0.002% * 0.1942% (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 = 9.62: O T HA2 GLY 51 - HA1 GLY 51 1.75 +/- 0.00 99.991% * 97.0144% (0.87 10.00 2.81 9.62) = 100.000% kept T QB SER 48 - HA1 GLY 51 8.42 +/- 0.39 0.009% * 1.1159% (1.00 10.00 0.02 0.02) = 0.000% HB THR 94 - HA1 GLY 51 13.62 +/- 0.23 0.000% * 0.1079% (0.97 1.00 0.02 0.02) = 0.000% T QB SER 85 - HA1 GLY 51 18.86 +/- 0.70 0.000% * 0.7235% (0.65 10.00 0.02 0.02) = 0.000% T QB SER 117 - HA1 GLY 51 19.27 +/- 0.58 0.000% * 0.6784% (0.61 10.00 0.02 0.02) = 0.000% HA PHE 60 - HA1 GLY 51 16.07 +/- 0.58 0.000% * 0.0151% (0.14 1.00 0.02 0.02) = 0.000% HA ALA 120 - HA1 GLY 51 24.61 +/- 0.57 0.000% * 0.1058% (0.95 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HA1 GLY 51 23.10 +/- 0.53 0.000% * 0.0633% (0.57 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HA1 GLY 51 26.27 +/- 0.50 0.000% * 0.1032% (0.92 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HA1 GLY 51 27.40 +/- 0.61 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 = 0.981, support = 1.29, residual support = 8.8: HD3 PRO 93 - HB2 PRO 52 2.81 +/- 0.45 92.930% * 14.7535% (0.98 0.75 1.30) = 84.119% kept HB3 CYS 53 - HB2 PRO 52 5.34 +/- 0.60 3.094% * 83.1757% (0.99 4.18 48.82) = 15.791% kept QB PHE 55 - HB2 PRO 52 5.21 +/- 0.80 3.687% * 0.3705% (0.92 0.02 0.02) = 0.084% HD2 ARG+ 54 - HB2 PRO 52 8.63 +/- 0.80 0.168% * 0.3874% (0.97 0.02 0.02) = 0.004% HB2 PHE 59 - HB2 PRO 52 9.69 +/- 0.75 0.098% * 0.2757% (0.69 0.02 0.02) = 0.002% HB2 PHE 59 - HG2 MET 96 13.68 +/- 0.47 0.010% * 0.0810% (0.20 0.02 0.02) = 0.000% HD3 PRO 93 - HG2 MET 96 15.26 +/- 0.49 0.005% * 0.1156% (0.29 0.02 0.02) = 0.000% HB3 CYS 53 - HG2 MET 96 16.23 +/- 0.55 0.003% * 0.1169% (0.29 0.02 0.02) = 0.000% QB PHE 55 - HG2 MET 96 17.14 +/- 0.87 0.002% * 0.1088% (0.27 0.02 0.02) = 0.000% HD3 PRO 68 - HG2 MET 96 17.94 +/- 1.45 0.002% * 0.1138% (0.28 0.02 0.02) = 0.000% HD3 PRO 68 - HB2 PRO 52 23.67 +/- 0.64 0.000% * 0.3874% (0.97 0.02 0.02) = 0.000% HD2 ARG+ 54 - HG2 MET 96 23.41 +/- 0.63 0.000% * 0.1138% (0.28 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 2632 (3.31, 1.84, 32.81 ppm): 12 chemical-shift based assignments, quality = 0.408, support = 0.816, residual support = 2.18: T HD3 PRO 93 - HB3 PRO 52 3.91 +/- 0.33 80.631% * 71.2444% (0.41 10.00 0.75 1.30) = 98.073% kept HB3 CYS 53 - HB3 PRO 52 6.57 +/- 0.59 4.350% * 24.9220% (0.25 1.00 4.33 48.82) = 1.851% kept QB PHE 55 - HB3 PRO 52 5.57 +/- 0.70 13.568% * 0.2431% (0.53 1.00 0.02 0.02) = 0.056% T HD2 ARG+ 54 - HB3 PRO 52 8.42 +/- 0.97 1.201% * 0.9145% (0.20 10.00 0.02 0.02) = 0.019% HB2 PHE 59 - HB3 PRO 52 11.21 +/- 0.76 0.174% * 0.3700% (0.80 1.00 0.02 0.02) = 0.001% T HD3 PRO 68 - HB3 PRO 52 25.25 +/- 0.65 0.001% * 2.0718% (0.45 10.00 0.02 0.02) = 0.000% HD3 PRO 93 - QB LYS+ 81 14.45 +/- 0.49 0.035% * 0.0218% (0.05 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - QB LYS+ 81 15.18 +/- 0.51 0.025% * 0.0132% (0.03 1.00 0.02 0.02) = 0.000% T HD2 ARG+ 54 - QB LYS+ 81 21.46 +/- 0.66 0.003% * 0.1049% (0.02 10.00 0.02 0.02) = 0.000% HB2 PHE 59 - QB LYS+ 81 19.61 +/- 0.58 0.005% * 0.0424% (0.09 1.00 0.02 0.02) = 0.000% QB PHE 55 - QB LYS+ 81 18.88 +/- 0.89 0.007% * 0.0279% (0.06 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - QB LYS+ 81 26.65 +/- 0.65 0.001% * 0.0238% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 1 structures by 0.28 A, kept. Peak 2633 (1.45, 2.63, 32.81 ppm): 26 chemical-shift based assignments, quality = 0.278, support = 0.02, residual support = 0.02: QB ALA 110 - HB2 PRO 52 2.29 +/- 0.38 99.847% * 2.7932% (0.28 0.02 0.02) = 99.811% kept HB3 LEU 115 - HB2 PRO 52 9.85 +/- 0.66 0.022% * 8.3913% (0.84 0.02 0.02) = 0.067% HG LEU 73 - HG2 MET 96 10.17 +/- 0.94 0.030% * 2.8481% (0.28 0.02 0.02) = 0.030% HG LEU 40 - HG2 MET 96 9.99 +/- 1.22 0.031% * 2.4650% (0.25 0.02 0.02) = 0.027% HG2 LYS+ 102 - HG2 MET 96 10.91 +/- 0.91 0.020% * 2.9446% (0.29 0.02 0.02) = 0.021% HG LEU 115 - HB2 PRO 52 10.84 +/- 0.48 0.012% * 2.7932% (0.28 0.02 0.02) = 0.012% QB ALA 61 - HB2 PRO 52 12.07 +/- 0.39 0.007% * 4.8900% (0.49 0.02 0.02) = 0.011% HB3 LEU 115 - HG2 MET 96 13.69 +/- 0.74 0.004% * 2.4650% (0.25 0.02 0.02) = 0.004% HG LEU 80 - HG2 MET 96 12.35 +/- 1.11 0.007% * 0.9109% (0.09 0.02 0.02) = 0.002% QG LYS+ 66 - HB2 PRO 52 17.35 +/- 1.16 0.001% * 8.3913% (0.84 0.02 0.02) = 0.002% HB3 LEU 67 - HG2 MET 96 14.67 +/- 1.08 0.003% * 1.9091% (0.19 0.02 0.02) = 0.002% HG LEU 67 - HG2 MET 96 15.17 +/- 1.04 0.002% * 2.1430% (0.21 0.02 0.02) = 0.001% QB ALA 61 - HG2 MET 96 14.43 +/- 0.36 0.003% * 1.4365% (0.14 0.02 0.02) = 0.001% QB ALA 110 - HG2 MET 96 13.32 +/- 0.50 0.004% * 0.8205% (0.08 0.02 0.02) = 0.001% HG LEU 73 - HB2 PRO 52 20.60 +/- 0.51 0.000% * 9.6953% (0.97 0.02 0.02) = 0.001% QG LYS+ 66 - HG2 MET 96 16.08 +/- 0.69 0.001% * 2.4650% (0.25 0.02 0.02) = 0.001% QB ALA 120 - HB2 PRO 52 16.37 +/- 0.57 0.001% * 2.7932% (0.28 0.02 0.02) = 0.001% HG LEU 115 - HG2 MET 96 15.74 +/- 0.97 0.003% * 0.8205% (0.08 0.02 0.02) = 0.001% QB ALA 120 - HG2 MET 96 15.09 +/- 0.39 0.002% * 0.8205% (0.08 0.02 0.02) = 0.001% HG LEU 40 - HB2 PRO 52 22.00 +/- 0.81 0.000% * 8.3913% (0.84 0.02 0.02) = 0.001% HB3 LEU 67 - HB2 PRO 52 22.03 +/- 0.84 0.000% * 6.4990% (0.65 0.02 0.02) = 0.001% HG LEU 67 - HB2 PRO 52 21.80 +/- 1.33 0.000% * 7.2951% (0.73 0.02 0.02) = 0.000% HG LEU 80 - HB2 PRO 52 19.67 +/- 1.12 0.000% * 3.1007% (0.31 0.02 0.02) = 0.000% HG12 ILE 19 - HG2 MET 96 16.48 +/- 1.00 0.001% * 0.6570% (0.07 0.02 0.02) = 0.000% HG2 LYS+ 102 - HB2 PRO 52 27.09 +/- 1.21 0.000% * 10.0239% (1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HB2 PRO 52 23.19 +/- 0.77 0.000% * 2.2366% (0.22 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.02 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 = 0.637, support = 0.0196, residual support = 1.07: HB3 PRO 93 - HD2 PRO 52 6.87 +/- 0.40 87.555% * 5.3763% (0.65 1.00 0.02 1.30) = 82.361% kept HB3 ASP- 44 - HD2 PRO 52 11.86 +/- 0.46 3.414% * 8.1462% (0.98 1.00 0.02 0.02) = 4.866% kept T QB ALA 88 - HD2 PRO 52 13.50 +/- 0.59 1.678% * 14.5547% (0.18 10.00 0.02 0.02) = 4.274% kept QB ALA 84 - HD2 PRO 52 11.71 +/- 0.37 3.886% * 5.7087% (0.69 1.00 0.02 0.02) = 3.882% kept HG2 LYS+ 111 - HD2 PRO 52 12.79 +/- 0.56 2.165% * 6.9417% (0.84 1.00 0.02 0.02) = 2.630% kept HB2 LEU 63 - HD2 PRO 52 16.30 +/- 0.40 0.495% * 8.3107% (1.00 1.00 0.02 0.02) = 0.720% HB3 LEU 80 - HD2 PRO 52 17.25 +/- 0.90 0.385% * 8.1462% (0.98 1.00 0.02 0.02) = 0.549% T HG3 LYS+ 106 - HD2 PRO 52 18.82 +/- 0.43 0.213% * 12.8231% (0.15 10.00 0.02 0.02) = 0.477% HG LEU 98 - HD2 PRO 52 21.33 +/- 1.32 0.107% * 6.6547% (0.80 1.00 0.02 0.02) = 0.124% QB ALA 124 - HD2 PRO 52 24.77 +/- 0.53 0.041% * 7.4533% (0.90 1.00 0.02 0.02) = 0.053% HB2 LEU 31 - HD2 PRO 52 25.63 +/- 0.40 0.034% * 7.4533% (0.90 1.00 0.02 0.02) = 0.044% HG2 LYS+ 99 - HD2 PRO 52 28.03 +/- 0.49 0.020% * 4.7052% (0.57 1.00 0.02 0.02) = 0.016% HG2 LYS+ 38 - HD2 PRO 52 33.12 +/- 0.49 0.007% * 3.7260% (0.45 1.00 0.02 0.02) = 0.005% Distance limit 3.50 A violated in 20 structures by 3.23 A, eliminated. Peak unassigned. Peak 2635 (3.99, 3.84, 51.93 ppm): 13 chemical-shift based assignments, quality = 0.801, support = 7.78, residual support = 205.9: O T HD2 PRO 52 - HD3 PRO 52 1.75 +/- 0.00 99.993% * 97.1447% (0.80 10.00 7.78 205.94) = 100.000% kept T HA SER 48 - HD3 PRO 52 8.98 +/- 0.55 0.006% * 1.2025% (0.99 10.00 0.02 0.02) = 0.000% T HB2 SER 82 - HD3 PRO 52 22.31 +/- 0.59 0.000% * 0.8810% (0.73 10.00 0.02 0.02) = 0.000% HA ALA 88 - HD3 PRO 52 16.77 +/- 0.58 0.000% * 0.1171% (0.97 1.00 0.02 0.02) = 0.000% QB SER 85 - HD3 PRO 52 17.18 +/- 0.71 0.000% * 0.0212% (0.18 1.00 0.02 0.02) = 0.000% HA VAL 18 - HD3 PRO 52 21.36 +/- 0.57 0.000% * 0.0785% (0.65 1.00 0.02 0.02) = 0.000% HA GLN 116 - HD3 PRO 52 18.11 +/- 0.42 0.000% * 0.0240% (0.20 1.00 0.02 0.02) = 0.000% T HA VAL 70 - HD3 PRO 52 27.28 +/- 0.48 0.000% * 0.2401% (0.20 10.00 0.02 0.02) = 0.000% HA LYS+ 65 - HD3 PRO 52 22.90 +/- 0.55 0.000% * 0.0270% (0.22 1.00 0.02 0.02) = 0.000% HA GLN 32 - HD3 PRO 52 31.13 +/- 0.40 0.000% * 0.1148% (0.95 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HD3 PRO 52 30.03 +/- 0.49 0.000% * 0.0736% (0.61 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HD3 PRO 52 27.20 +/- 0.62 0.000% * 0.0212% (0.18 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HD3 PRO 52 32.18 +/- 0.46 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 = 7.78, residual support = 205.9: O T HD3 PRO 52 - HD2 PRO 52 1.75 +/- 0.00 99.412% * 98.5557% (0.87 10.00 7.78 205.94) = 100.000% kept HB2 CYS 53 - HD2 PRO 52 4.37 +/- 0.54 0.587% * 0.0426% (0.38 1.00 0.02 48.82) = 0.000% HA ILE 89 - HD2 PRO 52 11.94 +/- 0.47 0.001% * 0.0509% (0.45 1.00 0.02 0.02) = 0.000% T HB3 SER 82 - HD2 PRO 52 20.81 +/- 0.46 0.000% * 1.0488% (0.92 10.00 0.02 0.02) = 0.000% HB THR 118 - HD2 PRO 52 16.53 +/- 0.37 0.000% * 0.0175% (0.15 1.00 0.02 0.02) = 0.000% HA GLN 30 - HD2 PRO 52 26.13 +/- 0.48 0.000% * 0.0910% (0.80 1.00 0.02 0.02) = 0.000% QB SER 13 - HD2 PRO 52 28.37 +/- 1.29 0.000% * 0.0735% (0.65 1.00 0.02 0.02) = 0.000% HB THR 39 - HD2 PRO 52 28.00 +/- 0.61 0.000% * 0.0689% (0.61 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HD2 PRO 52 30.42 +/- 0.69 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 = 16.1: O HA1 GLY 51 - HD3 PRO 52 2.33 +/- 0.11 99.974% * 86.5242% (0.76 1.00 3.95 16.08) = 100.000% kept HB THR 77 - HD3 PRO 52 11.22 +/- 0.78 0.010% * 0.5143% (0.90 1.00 0.02 0.02) = 0.000% HA ALA 57 - HD3 PRO 52 10.50 +/- 0.37 0.013% * 0.2571% (0.45 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HD3 PRO 52 14.13 +/- 0.36 0.002% * 0.4790% (0.84 1.00 0.02 0.02) = 0.000% T HA ILE 103 - HD3 PRO 52 23.96 +/- 0.31 0.000% * 5.5343% (0.97 10.00 0.02 0.02) = 0.000% HA GLU- 79 - HD3 PRO 52 17.79 +/- 0.81 0.001% * 0.5294% (0.92 1.00 0.02 0.02) = 0.000% HA SER 85 - HD3 PRO 52 17.65 +/- 0.73 0.001% * 0.5143% (0.90 1.00 0.02 0.02) = 0.000% T HA THR 39 - HD3 PRO 52 30.61 +/- 0.49 0.000% * 4.9743% (0.87 10.00 0.02 0.02) = 0.000% HA ASP- 86 - HD3 PRO 52 21.38 +/- 0.46 0.000% * 0.1004% (0.18 1.00 0.02 0.02) = 0.000% HA MET 11 - HD3 PRO 52 39.05 +/- 1.61 0.000% * 0.4592% (0.80 1.00 0.02 0.02) = 0.000% HA ALA 12 - HD3 PRO 52 36.34 +/- 1.05 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 = 5.44, residual support = 16.1: O HA1 GLY 51 - HD2 PRO 52 3.15 +/- 0.11 99.864% * 76.6391% (0.34 1.00 5.44 16.08) = 99.998% kept HB THR 77 - HD2 PRO 52 10.24 +/- 0.66 0.097% * 0.7973% (0.97 1.00 0.02 0.02) = 0.001% T HA SER 85 - HD2 PRO 52 16.91 +/- 0.70 0.004% * 7.9728% (0.97 10.00 0.02 0.02) = 0.000% HA ASP- 44 - HD2 PRO 52 12.58 +/- 0.32 0.026% * 0.8188% (0.99 1.00 0.02 0.02) = 0.000% T HA ILE 103 - HD2 PRO 52 22.75 +/- 0.32 0.001% * 7.4090% (0.90 10.00 0.02 0.02) = 0.000% HA GLU- 79 - HD2 PRO 52 16.63 +/- 0.70 0.005% * 0.4346% (0.53 1.00 0.02 0.02) = 0.000% T HA THR 39 - HD2 PRO 52 29.06 +/- 0.47 0.000% * 3.7038% (0.45 10.00 0.02 0.02) = 0.000% HA ASP- 86 - HD2 PRO 52 20.44 +/- 0.40 0.001% * 0.4346% (0.53 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HD2 PRO 52 28.50 +/- 0.98 0.000% * 0.3704% (0.45 1.00 0.02 0.02) = 0.000% HA LEU 104 - HD2 PRO 52 24.40 +/- 0.25 0.000% * 0.1275% (0.15 1.00 0.02 0.02) = 0.000% HA MET 11 - HD2 PRO 52 37.34 +/- 1.61 0.000% * 0.8243% (1.00 1.00 0.02 0.02) = 0.000% HA ALA 12 - HD2 PRO 52 34.63 +/- 1.05 0.000% * 0.4677% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 2639 (2.33, 3.84, 51.93 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 6.6, residual support = 205.9: O HG2 PRO 52 - HD3 PRO 52 2.85 +/- 0.18 98.454% * 98.9770% (0.90 6.60 205.94) = 99.998% kept HG2 MET 92 - HD3 PRO 52 6.19 +/- 0.87 1.526% * 0.1256% (0.38 0.02 0.02) = 0.002% QG GLU- 114 - HD3 PRO 52 13.12 +/- 0.76 0.012% * 0.1500% (0.45 0.02 0.02) = 0.000% HB2 PRO 58 - HD3 PRO 52 14.70 +/- 0.53 0.006% * 0.1141% (0.34 0.02 0.02) = 0.000% HB2 GLU- 79 - HD3 PRO 52 17.03 +/- 0.67 0.002% * 0.1760% (0.53 0.02 0.02) = 0.000% HG3 GLU- 25 - HD3 PRO 52 30.40 +/- 0.64 0.000% * 0.3316% (0.99 0.02 0.02) = 0.000% HG3 GLU- 36 - HD3 PRO 52 35.72 +/- 0.45 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 = 205.9: O HG3 PRO 52 - HD3 PRO 52 2.36 +/- 0.18 99.777% * 98.1960% (0.97 1.00 6.60 205.94) = 99.999% kept T HB2 PRO 93 - HD3 PRO 52 6.84 +/- 0.47 0.219% * 0.6105% (0.20 10.00 0.02 1.30) = 0.001% HG2 PRO 58 - HD3 PRO 52 13.18 +/- 0.64 0.004% * 0.2977% (0.97 1.00 0.02 0.02) = 0.000% HB VAL 24 - HD3 PRO 52 24.86 +/- 0.97 0.000% * 0.0769% (0.25 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HD3 PRO 52 30.52 +/- 1.38 0.000% * 0.2848% (0.92 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HD3 PRO 52 29.13 +/- 1.23 0.000% * 0.1623% (0.53 1.00 0.02 0.02) = 0.000% QB GLN 32 - HD3 PRO 52 28.09 +/- 0.53 0.000% * 0.0952% (0.31 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HD3 PRO 52 39.05 +/- 1.60 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 = 6.7, residual support = 205.9: O HB3 PRO 52 - HD3 PRO 52 3.53 +/- 0.00 96.250% * 95.8459% (0.57 6.70 205.94) = 99.983% kept HG2 ARG+ 54 - HD3 PRO 52 6.47 +/- 0.59 2.988% * 0.4778% (0.95 0.02 0.02) = 0.015% HB ILE 56 - HD3 PRO 52 8.31 +/- 1.15 0.693% * 0.1260% (0.25 0.02 0.02) = 0.001% HB3 GLN 90 - HD3 PRO 52 13.25 +/- 0.74 0.038% * 0.3860% (0.76 0.02 0.02) = 0.000% QB LYS+ 106 - HD3 PRO 52 15.54 +/- 0.25 0.013% * 0.3268% (0.65 0.02 0.02) = 0.000% QB LYS+ 81 - HD3 PRO 52 16.05 +/- 0.60 0.011% * 0.3470% (0.69 0.02 0.02) = 0.000% HB3 ASP- 105 - HD3 PRO 52 21.42 +/- 0.37 0.002% * 0.4663% (0.92 0.02 0.02) = 0.000% HB ILE 103 - HD3 PRO 52 24.28 +/- 0.44 0.001% * 0.4875% (0.97 0.02 0.02) = 0.000% HG LEU 123 - HD3 PRO 52 24.25 +/- 0.71 0.001% * 0.2860% (0.57 0.02 0.02) = 0.000% QB LYS+ 33 - HD3 PRO 52 27.09 +/- 0.46 0.000% * 0.4219% (0.84 0.02 0.02) = 0.000% HG12 ILE 103 - HD3 PRO 52 23.10 +/- 0.65 0.001% * 0.1559% (0.31 0.02 0.02) = 0.000% HG3 PRO 68 - HD3 PRO 52 28.77 +/- 0.81 0.000% * 0.4951% (0.98 0.02 0.02) = 0.000% HB VAL 41 - HD3 PRO 52 24.76 +/- 0.69 0.001% * 0.1000% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 38 - HD3 PRO 52 33.77 +/- 0.48 0.000% * 0.0779% (0.15 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 2642 (8.10, 3.84, 51.93 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 6.06, residual support = 48.8: HN CYS 53 - HD3 PRO 52 3.67 +/- 0.01 99.993% * 99.2974% (0.61 6.06 48.82) = 100.000% kept HN LEU 80 - HD3 PRO 52 18.65 +/- 0.56 0.006% * 0.2028% (0.38 0.02 0.02) = 0.000% HN THR 26 - HD3 PRO 52 25.98 +/- 0.59 0.001% * 0.3496% (0.65 0.02 0.02) = 0.000% HN ALA 34 - HD3 PRO 52 28.85 +/- 0.44 0.000% * 0.1502% (0.28 0.02 0.02) = 0.000% Distance limit 4.01 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 = 16.1: HN GLY 51 - HD3 PRO 52 2.68 +/- 0.27 99.997% * 99.5263% (0.92 3.95 16.08) = 100.000% kept HN VAL 107 - HD3 PRO 52 15.56 +/- 0.29 0.003% * 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 = 0.618, support = 0.02, residual support = 0.02: HN ARG+ 54 - HD2 PRO 52 4.24 +/- 0.11 91.713% * 16.5352% (0.61 0.02 0.02) = 90.241% kept HN PHE 55 - HD2 PRO 52 6.37 +/- 0.18 8.217% * 19.7962% (0.73 0.02 0.02) = 9.680% kept HN ASP- 62 - HD2 PRO 52 15.15 +/- 0.45 0.044% * 25.1660% (0.92 0.02 0.02) = 0.067% HN ALA 88 - HD2 PRO 52 16.96 +/- 0.41 0.023% * 6.7978% (0.25 0.02 0.02) = 0.009% HN LEU 31 - HD2 PRO 52 24.83 +/- 0.39 0.002% * 26.3097% (0.97 0.02 0.02) = 0.004% HN LYS+ 38 - HD2 PRO 52 31.31 +/- 0.35 0.001% * 5.3951% (0.20 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 12 structures by 0.64 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 = 48.8: HN CYS 53 - HD2 PRO 52 2.26 +/- 0.01 99.999% * 99.4077% (0.61 7.20 48.82) = 100.000% kept HN LEU 80 - HD2 PRO 52 17.33 +/- 0.50 0.000% * 0.1710% (0.38 0.02 0.02) = 0.000% HN THR 26 - HD2 PRO 52 24.45 +/- 0.53 0.000% * 0.2947% (0.65 0.02 0.02) = 0.000% HN ALA 34 - HD2 PRO 52 27.21 +/- 0.41 0.000% * 0.1267% (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 3.58 +/- 0.37 98.908% * 96.8478% (0.92 1.50 8.20) = 99.986% kept QE LYS+ 74 - HB3 CYS 53 8.12 +/- 0.66 0.977% * 1.3233% (0.95 0.02 0.02) = 0.014% HB3 ASP- 78 - HB3 CYS 53 12.01 +/- 1.05 0.089% * 0.7920% (0.57 0.02 0.02) = 0.001% HB2 PHE 72 - HB3 CYS 53 15.09 +/- 1.11 0.024% * 0.2450% (0.18 0.02 0.02) = 0.000% HB3 ASN 69 - HB3 CYS 53 25.54 +/- 0.86 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 3.08 +/- 0.60 99.471% * 99.6254% (0.92 10.00 1.50 8.20) = 99.999% kept QE LYS+ 74 - HB2 CYS 53 8.22 +/- 0.66 0.472% * 0.1291% (0.90 1.00 0.02 0.02) = 0.001% HB3 ASP- 78 - HB2 CYS 53 12.16 +/- 0.98 0.045% * 0.0252% (0.18 1.00 0.02 0.02) = 0.000% HB2 PHE 72 - HB2 CYS 53 15.21 +/- 1.02 0.012% * 0.0815% (0.57 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - HB2 CYS 53 25.64 +/- 0.79 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 = 0.945, support = 0.02, residual support = 0.02: T QG2 ILE 56 - HA CYS 53 2.39 +/- 0.94 99.182% * 41.1882% (0.95 10.00 0.02 0.02) = 99.925% kept QB ALA 91 - HA CYS 53 9.74 +/- 0.78 0.725% * 3.9049% (0.90 1.00 0.02 0.02) = 0.069% HG2 LYS+ 74 - HA CYS 53 11.16 +/- 0.46 0.076% * 1.4852% (0.34 1.00 0.02 0.02) = 0.003% T HG13 ILE 19 - HA CYS 53 19.59 +/- 0.46 0.003% * 24.6510% (0.57 10.00 0.02 0.02) = 0.002% T HG LEU 71 - HA CYS 53 21.86 +/- 1.04 0.001% * 13.4389% (0.31 10.00 0.02 0.02) = 0.000% QB ALA 34 - HA CYS 53 18.76 +/- 0.39 0.004% * 3.4865% (0.80 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HA CYS 53 19.87 +/- 0.54 0.003% * 3.9049% (0.90 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HA CYS 53 18.66 +/- 0.38 0.004% * 1.9521% (0.45 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA CYS 53 23.42 +/- 0.91 0.001% * 1.6341% (0.38 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA CYS 53 29.97 +/- 0.60 0.000% * 4.3541% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 1 structures by 0.16 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2651 (8.10, 4.17, 63.73 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 4.91, residual support = 43.1: O HN CYS 53 - HA CYS 53 2.73 +/- 0.02 99.998% * 99.1345% (0.61 4.91 43.13) = 100.000% kept HN LEU 80 - HA CYS 53 17.55 +/- 0.50 0.001% * 0.2498% (0.38 0.02 0.02) = 0.000% HN THR 26 - HA CYS 53 23.35 +/- 0.37 0.000% * 0.4306% (0.65 0.02 0.02) = 0.000% HN ALA 34 - HA CYS 53 24.09 +/- 0.45 0.000% * 0.1851% (0.28 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 2652 (8.10, 3.83, 34.62 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 5.05, residual support = 43.1: O HN CYS 53 - HB2 CYS 53 2.73 +/- 0.44 99.996% * 99.1576% (0.61 5.05 43.13) = 100.000% kept HN LEU 80 - HB2 CYS 53 16.20 +/- 0.60 0.003% * 0.2432% (0.38 0.02 0.02) = 0.000% HN THR 26 - HB2 CYS 53 22.26 +/- 0.46 0.000% * 0.4191% (0.65 0.02 0.02) = 0.000% HN ALA 34 - HB2 CYS 53 24.23 +/- 0.54 0.000% * 0.1801% (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 = 5.23, residual support = 30.6: HN ARG+ 54 - HB2 CYS 53 3.38 +/- 0.15 93.873% * 98.9343% (0.97 5.23 30.57) = 99.992% kept HN PHE 55 - HB2 CYS 53 5.37 +/- 0.26 6.047% * 0.1210% (0.31 0.02 0.02) = 0.008% HN ASP- 62 - HB2 CYS 53 11.28 +/- 0.68 0.078% * 0.3710% (0.95 0.02 0.02) = 0.000% HN LEU 31 - HB2 CYS 53 22.25 +/- 0.43 0.001% * 0.3517% (0.90 0.02 0.02) = 0.000% HN LYS+ 38 - HB2 CYS 53 28.38 +/- 0.56 0.000% * 0.2220% (0.57 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 2654 (7.87, 3.34, 34.62 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 5.07, residual support = 30.6: HN ARG+ 54 - HB3 CYS 53 3.80 +/- 0.23 99.842% * 99.1259% (0.87 5.07 30.57) = 100.000% kept HN ASP- 62 - HB3 CYS 53 11.41 +/- 0.75 0.155% * 0.2371% (0.53 0.02 0.02) = 0.000% HN LEU 31 - HB3 CYS 53 21.85 +/- 0.43 0.003% * 0.2021% (0.45 0.02 0.02) = 0.000% HN LYS+ 38 - HB3 CYS 53 28.00 +/- 0.45 0.001% * 0.4349% (0.97 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.03 A, kept. Peak 2655 (1.61, 3.34, 43.59 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 4.74, residual support = 162.1: O T HG3 ARG+ 54 - HD2 ARG+ 54 2.80 +/- 0.23 98.397% * 99.8484% (0.87 10.00 4.74 162.06) = 100.000% kept QB ALA 57 - HD2 ARG+ 54 5.98 +/- 0.71 1.600% * 0.0228% (0.20 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HD2 ARG+ 54 16.90 +/- 1.14 0.003% * 0.0256% (0.22 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HD2 ARG+ 54 24.47 +/- 0.98 0.000% * 0.0516% (0.45 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - HD2 ARG+ 54 28.76 +/- 1.42 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 = 162.1: O T HD2 ARG+ 54 - HD3 ARG+ 54 1.75 +/- 0.00 99.865% * 99.6886% (0.87 10.00 3.59 162.06) = 100.000% kept QB PHE 55 - HD3 ARG+ 54 6.17 +/- 1.15 0.119% * 0.0559% (0.49 1.00 0.02 2.32) = 0.000% HB3 CYS 53 - HD3 ARG+ 54 7.95 +/- 0.53 0.013% * 0.0920% (0.80 1.00 0.02 30.57) = 0.000% HD3 PRO 93 - HD3 ARG+ 54 10.57 +/- 1.00 0.003% * 0.0697% (0.61 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HD3 ARG+ 54 12.53 +/- 0.67 0.001% * 0.0287% (0.25 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HD3 ARG+ 54 24.82 +/- 1.13 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 = 162.1: O T HD3 ARG+ 54 - HD2 ARG+ 54 1.75 +/- 0.00 100.000% * 99.9131% (1.00 10.00 3.59 162.06) = 100.000% kept HB3 HIS 22 - HD2 ARG+ 54 23.08 +/- 0.87 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 = 162.1: O T HG3 ARG+ 54 - HD3 ARG+ 54 2.68 +/- 0.30 98.550% * 99.8484% (0.87 10.00 3.74 162.06) = 100.000% kept QB ALA 57 - HD3 ARG+ 54 6.19 +/- 0.84 1.448% * 0.0228% (0.20 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HD3 ARG+ 54 17.02 +/- 1.87 0.002% * 0.0256% (0.22 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HD3 ARG+ 54 24.84 +/- 1.24 0.000% * 0.0516% (0.45 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - HD3 ARG+ 54 28.74 +/- 1.77 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 = 4.14, residual support = 162.1: O T HG2 ARG+ 54 - HD3 ARG+ 54 2.55 +/- 0.26 99.919% * 97.6350% (0.49 10.00 4.14 162.06) = 100.000% kept HB ILE 56 - HD3 ARG+ 54 9.39 +/- 0.77 0.057% * 0.1988% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HD3 ARG+ 54 11.78 +/- 0.90 0.014% * 0.0825% (0.41 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HD3 ARG+ 54 13.59 +/- 1.77 0.008% * 0.1217% (0.61 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HD3 ARG+ 54 19.10 +/- 0.81 0.001% * 0.1675% (0.84 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HD3 ARG+ 54 19.80 +/- 0.80 0.001% * 0.1457% (0.73 1.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HD3 ARG+ 54 27.00 +/- 1.22 0.000% * 0.8246% (0.41 10.00 0.02 0.02) = 0.000% QB LYS+ 81 - HD3 ARG+ 54 21.18 +/- 0.81 0.000% * 0.1606% (0.80 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HD3 ARG+ 54 23.47 +/- 0.76 0.000% * 0.1055% (0.53 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HD3 ARG+ 54 27.10 +/- 1.02 0.000% * 0.1533% (0.76 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HD3 ARG+ 54 28.27 +/- 0.96 0.000% * 0.1298% (0.65 1.00 0.02 0.02) = 0.000% HB ILE 103 - HD3 ARG+ 54 28.13 +/- 0.80 0.000% * 0.0899% (0.45 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HD3 ARG+ 54 35.38 +/- 0.80 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 = 4.05, residual support = 162.1: O HB2 ARG+ 54 - HD3 ARG+ 54 3.18 +/- 0.43 99.875% * 95.5873% (0.73 4.05 162.06) = 100.000% kept HB2 PRO 93 - HD3 ARG+ 54 10.42 +/- 0.57 0.103% * 0.2669% (0.41 0.02 0.02) = 0.000% HB2 LYS+ 111 - HD3 ARG+ 54 15.89 +/- 1.59 0.011% * 0.2215% (0.34 0.02 0.02) = 0.000% HB VAL 108 - HD3 ARG+ 54 17.97 +/- 1.26 0.004% * 0.5199% (0.80 0.02 0.02) = 0.000% HB ILE 119 - HD3 ARG+ 54 18.20 +/- 0.87 0.003% * 0.6266% (0.97 0.02 0.02) = 0.000% HB2 GLN 17 - HD3 ARG+ 54 20.48 +/- 1.47 0.002% * 0.1805% (0.28 0.02 0.02) = 0.000% HB2 GLN 30 - HD3 ARG+ 54 27.10 +/- 1.06 0.000% * 0.6266% (0.97 0.02 0.02) = 0.000% HG3 GLN 30 - HD3 ARG+ 54 27.99 +/- 1.40 0.000% * 0.6266% (0.97 0.02 0.02) = 0.000% HB3 PRO 68 - HD3 ARG+ 54 26.33 +/- 1.79 0.000% * 0.4200% (0.65 0.02 0.02) = 0.000% QB GLU- 15 - HD3 ARG+ 54 25.08 +/- 1.30 0.001% * 0.1805% (0.28 0.02 0.02) = 0.000% HB3 GLU- 100 - HD3 ARG+ 54 34.56 +/- 0.71 0.000% * 0.6435% (0.99 0.02 0.02) = 0.000% HB3 GLU- 25 - HD3 ARG+ 54 31.51 +/- 1.22 0.000% * 0.1002% (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 = 5.24, residual support = 162.1: O T HG2 ARG+ 54 - HG3 ARG+ 54 1.75 +/- 0.00 99.934% * 97.1361% (0.92 10.00 5.24 162.06) = 100.000% kept HB ILE 56 - HG3 ARG+ 54 7.85 +/- 1.04 0.018% * 0.0681% (0.65 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 ARG+ 54 6.93 +/- 1.04 0.046% * 0.0208% (0.20 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG3 ARG+ 54 11.99 +/- 1.80 0.002% * 0.0208% (0.20 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG3 ARG+ 54 17.63 +/- 0.85 0.000% * 0.1031% (0.98 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 ARG+ 54 18.29 +/- 0.98 0.000% * 0.1052% (1.00 1.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HG3 ARG+ 54 26.25 +/- 1.40 0.000% * 0.9128% (0.87 10.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HG3 ARG+ 54 27.26 +/- 0.61 0.000% * 1.0430% (0.99 10.00 0.02 0.02) = 0.000% T HG LEU 123 - HG3 ARG+ 54 21.79 +/- 1.07 0.000% * 0.2082% (0.20 10.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 ARG+ 54 19.98 +/- 0.82 0.000% * 0.1043% (0.99 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 ARG+ 54 22.02 +/- 0.88 0.000% * 0.0995% (0.95 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG3 ARG+ 54 26.51 +/- 0.78 0.000% * 0.0944% (0.90 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 ARG+ 54 25.88 +/- 0.70 0.000% * 0.0325% (0.31 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 ARG+ 54 34.07 +/- 0.75 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 = 5.14, residual support = 162.1: O HB2 ARG+ 54 - HG3 ARG+ 54 2.76 +/- 0.20 99.981% * 91.7586% (0.31 5.14 162.06) = 100.000% kept HB2 LYS+ 111 - HG3 ARG+ 54 14.54 +/- 1.45 0.006% * 0.8834% (0.76 0.02 0.02) = 0.000% HB ILE 119 - HG3 ARG+ 54 17.14 +/- 1.29 0.002% * 0.7011% (0.61 0.02 0.02) = 0.000% QB GLU- 114 - HG3 ARG+ 54 14.80 +/- 1.25 0.006% * 0.2288% (0.20 0.02 0.02) = 0.000% HB VAL 108 - HG3 ARG+ 54 16.29 +/- 1.12 0.003% * 0.4339% (0.38 0.02 0.02) = 0.000% HB2 GLN 17 - HG3 ARG+ 54 19.92 +/- 1.05 0.001% * 0.7941% (0.69 0.02 0.02) = 0.000% HB3 PRO 68 - HG3 ARG+ 54 25.64 +/- 1.88 0.000% * 1.1331% (0.98 0.02 0.02) = 0.000% QB GLU- 15 - HG3 ARG+ 54 24.46 +/- 0.99 0.000% * 0.7941% (0.69 0.02 0.02) = 0.000% HG3 GLN 30 - HG3 ARG+ 54 26.89 +/- 1.12 0.000% * 1.0367% (0.90 0.02 0.02) = 0.000% HB2 GLN 30 - HG3 ARG+ 54 25.94 +/- 0.74 0.000% * 0.7011% (0.61 0.02 0.02) = 0.000% HB ILE 19 - HG3 ARG+ 54 22.42 +/- 0.83 0.000% * 0.1784% (0.15 0.02 0.02) = 0.000% HB3 GLU- 25 - HG3 ARG+ 54 30.39 +/- 0.79 0.000% * 0.5627% (0.49 0.02 0.02) = 0.000% HB3 GLU- 100 - HG3 ARG+ 54 33.17 +/- 0.75 0.000% * 0.7941% (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 = 162.1: O HA ARG+ 54 - HG3 ARG+ 54 3.33 +/- 0.59 99.963% * 98.2231% (1.00 4.76 162.06) = 100.000% kept HA LEU 115 - HG3 ARG+ 54 14.79 +/- 1.10 0.024% * 0.2502% (0.61 0.02 0.02) = 0.000% HA LYS+ 81 - HG3 ARG+ 54 20.63 +/- 0.79 0.002% * 0.2668% (0.65 0.02 0.02) = 0.000% HA GLU- 114 - HG3 ARG+ 54 17.63 +/- 1.31 0.009% * 0.0722% (0.18 0.02 0.02) = 0.000% HA ALA 124 - HG3 ARG+ 54 28.15 +/- 1.43 0.000% * 0.4043% (0.98 0.02 0.02) = 0.000% HA ASN 28 - HG3 ARG+ 54 28.49 +/- 0.65 0.000% * 0.2668% (0.65 0.02 0.02) = 0.000% HA ALA 34 - HG3 ARG+ 54 29.67 +/- 0.67 0.000% * 0.1849% (0.45 0.02 0.02) = 0.000% HA1 GLY 101 - HG3 ARG+ 54 29.98 +/- 1.42 0.000% * 0.1147% (0.28 0.02 0.02) = 0.000% HA GLU- 36 - HG3 ARG+ 54 35.88 +/- 0.68 0.000% * 0.2170% (0.53 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.11 A, kept. Peak 2665 (3.26, 1.60, 27.63 ppm): 2 chemical-shift based assignments, quality = 0.764, support = 3.74, residual support = 162.1: O T HD3 ARG+ 54 - HG3 ARG+ 54 2.68 +/- 0.30 100.000% * 99.9462% (0.76 10.00 3.74 162.06) = 100.000% kept HB3 HIS 22 - HG3 ARG+ 54 21.97 +/- 1.21 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 = 4.72, residual support = 159.5: O T HD2 ARG+ 54 - HG3 ARG+ 54 2.80 +/- 0.23 85.680% * 90.4958% (0.87 10.00 4.74 162.06) = 98.415% kept QB PHE 55 - HG3 ARG+ 54 5.19 +/- 1.38 13.459% * 9.2723% (0.49 1.00 3.65 2.32) = 1.584% kept HB3 CYS 53 - HG3 ARG+ 54 6.43 +/- 0.56 0.720% * 0.0835% (0.80 1.00 0.02 30.57) = 0.001% HD3 PRO 93 - HG3 ARG+ 54 8.89 +/- 0.83 0.119% * 0.0633% (0.61 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HG3 ARG+ 54 11.25 +/- 0.88 0.022% * 0.0260% (0.25 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HG3 ARG+ 54 24.02 +/- 1.36 0.000% * 0.0591% (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 = 6.5, residual support = 162.1: HN ARG+ 54 - HG3 ARG+ 54 3.21 +/- 0.45 99.967% * 99.3167% (0.87 6.50 162.06) = 100.000% kept HN ASP- 62 - HG3 ARG+ 54 13.65 +/- 1.09 0.033% * 0.1853% (0.53 0.02 0.02) = 0.000% HN LEU 31 - HG3 ARG+ 54 27.66 +/- 0.65 0.000% * 0.1579% (0.45 0.02 0.02) = 0.000% HN LYS+ 38 - HG3 ARG+ 54 33.22 +/- 0.66 0.000% * 0.3400% (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 = 5.24, residual support = 162.1: O T HG3 ARG+ 54 - HG2 ARG+ 54 1.75 +/- 0.00 99.735% * 98.1061% (0.87 10.00 5.24 162.06) = 100.000% kept QB ALA 57 - HG2 ARG+ 54 4.93 +/- 0.58 0.259% * 0.0224% (0.20 1.00 0.02 0.02) = 0.000% T HB3 LEU 123 - HG3 PRO 68 11.09 +/- 2.48 0.005% * 0.1353% (0.12 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG2 ARG+ 54 15.72 +/- 1.75 0.000% * 0.2518% (0.22 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 PRO 68 15.26 +/- 1.74 0.000% * 0.1353% (0.12 10.00 0.02 0.02) = 0.000% T HB3 LEU 123 - HG2 ARG+ 54 23.62 +/- 1.64 0.000% * 0.5071% (0.45 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG2 ARG+ 54 27.12 +/- 1.54 0.000% * 0.5071% (0.45 10.00 0.02 0.02) = 0.000% T HG3 ARG+ 54 - HG3 PRO 68 26.25 +/- 1.40 0.000% * 0.2618% (0.23 10.00 0.02 0.02) = 0.000% QB ALA 57 - HG3 PRO 68 16.66 +/- 0.66 0.000% * 0.0060% (0.05 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 PRO 68 26.75 +/- 1.76 0.000% * 0.0672% (0.06 10.00 0.02 0.02) = 0.000% Distance limit 2.46 A violated in 0 structures by 0.00 A, kept. Peak 2669 (2.02, 1.86, 27.63 ppm): 24 chemical-shift based assignments, quality = 0.151, support = 3.22, residual support = 36.4: O HG2 PRO 68 - HG3 PRO 68 1.75 +/- 0.00 89.233% * 18.4155% (0.12 1.00 2.47 36.36) = 69.198% kept O HB3 PRO 68 - HG3 PRO 68 2.60 +/- 0.32 10.748% * 68.0550% (0.22 1.00 4.90 36.36) = 30.802% kept QB GLU- 15 - HG3 PRO 68 8.50 +/- 2.06 0.016% * 0.3321% (0.27 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG2 ARG+ 54 14.44 +/- 1.64 0.000% * 1.2446% (1.00 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG3 PRO 68 12.28 +/- 1.73 0.001% * 0.3321% (0.27 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG2 ARG+ 54 14.60 +/- 1.37 0.000% * 0.7566% (0.61 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG2 ARG+ 54 19.23 +/- 0.88 0.000% * 1.2446% (1.00 1.00 0.02 0.02) = 0.000% HB ILE 19 - HG3 PRO 68 14.78 +/- 0.90 0.000% * 0.1751% (0.14 1.00 0.02 0.02) = 0.000% HB ILE 119 - HG2 ARG+ 54 16.81 +/- 1.12 0.000% * 0.2469% (0.20 1.00 0.02 0.02) = 0.000% HB ILE 119 - HG3 PRO 68 14.31 +/- 1.63 0.000% * 0.0659% (0.05 1.00 0.02 0.02) = 0.000% T HB2 GLN 30 - HG2 ARG+ 54 25.18 +/- 0.78 0.000% * 2.4685% (0.20 10.00 0.02 0.02) = 0.000% QB GLU- 15 - HG2 ARG+ 54 23.85 +/- 0.87 0.000% * 1.2446% (1.00 1.00 0.02 0.02) = 0.000% HB ILE 19 - HG2 ARG+ 54 21.67 +/- 0.89 0.000% * 0.6563% (0.53 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG3 PRO 68 17.13 +/- 2.12 0.000% * 0.0830% (0.07 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG2 ARG+ 54 25.03 +/- 1.69 0.000% * 1.0419% (0.84 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG3 PRO 68 19.43 +/- 1.81 0.000% * 0.2019% (0.16 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HG3 PRO 68 18.75 +/- 0.96 0.000% * 0.1492% (0.12 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG3 PRO 68 17.07 +/- 0.87 0.000% * 0.0659% (0.05 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG2 ARG+ 54 25.23 +/- 1.56 0.000% * 0.5592% (0.45 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG3 PRO 68 23.91 +/- 1.64 0.000% * 0.3321% (0.27 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HG2 ARG+ 54 26.14 +/- 1.18 0.000% * 0.5592% (0.45 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG2 ARG+ 54 29.69 +/- 1.10 0.000% * 1.1515% (0.92 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG3 PRO 68 27.41 +/- 0.81 0.000% * 0.3073% (0.25 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG2 ARG+ 54 32.54 +/- 0.61 0.000% * 0.3110% (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 = 0.811, support = 4.91, residual support = 150.0: O T HD2 ARG+ 54 - HG2 ARG+ 54 2.86 +/- 0.16 34.109% * 75.0257% (0.87 10.00 4.98 162.06) = 91.127% kept O HD3 PRO 68 - HG3 PRO 68 2.64 +/- 0.30 55.900% * 3.0907% (0.15 1.00 4.73 36.36) = 6.152% kept QB PHE 55 - HG2 ARG+ 54 5.16 +/- 1.50 9.299% * 7.2497% (0.49 1.00 3.44 2.32) = 2.401% kept HB3 CYS 53 - HG2 ARG+ 54 5.80 +/- 0.70 0.631% * 14.2613% (0.80 1.00 4.12 30.57) = 0.320% HD3 PRO 93 - HG2 ARG+ 54 8.64 +/- 0.81 0.048% * 0.0525% (0.61 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HG2 ARG+ 54 10.75 +/- 0.65 0.013% * 0.0216% (0.25 1.00 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HG3 PRO 68 26.71 +/- 1.09 0.000% * 0.2002% (0.23 10.00 0.02 0.02) = 0.000% HD3 PRO 68 - HG2 ARG+ 54 23.44 +/- 1.01 0.000% * 0.0490% (0.57 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HG3 PRO 68 16.61 +/- 0.71 0.001% * 0.0058% (0.07 1.00 0.02 0.02) = 0.000% QB PHE 55 - HG3 PRO 68 21.01 +/- 0.64 0.000% * 0.0112% (0.13 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HG3 PRO 68 23.42 +/- 1.08 0.000% * 0.0185% (0.21 1.00 0.02 0.02) = 0.000% HD3 PRO 93 - HG3 PRO 68 26.11 +/- 1.03 0.000% * 0.0140% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 2671 (3.27, 1.86, 27.63 ppm): 2 chemical-shift based assignments, quality = 0.309, support = 4.14, residual support = 162.1: O T HD3 ARG+ 54 - HG2 ARG+ 54 2.55 +/- 0.26 100.000% * 99.7339% (0.31 10.00 4.14 162.06) = 100.000% kept T HD3 ARG+ 54 - HG3 PRO 68 27.00 +/- 1.22 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 = 5.01, residual support = 162.1: O T HA ARG+ 54 - HG2 ARG+ 54 2.79 +/- 0.62 99.351% * 97.8074% (1.00 10.00 5.01 162.06) = 100.000% kept HA ALA 124 - HG3 PRO 68 10.60 +/- 2.97 0.601% * 0.0256% (0.26 1.00 0.02 0.02) = 0.000% T HA LEU 115 - HG2 ARG+ 54 14.46 +/- 1.10 0.017% * 0.5932% (0.61 10.00 0.02 0.02) = 0.000% T HA LYS+ 81 - HG2 ARG+ 54 20.09 +/- 1.01 0.001% * 0.6327% (0.65 10.00 0.02 0.02) = 0.000% T HA LEU 115 - HG3 PRO 68 17.69 +/- 1.56 0.004% * 0.1583% (0.16 10.00 0.02 0.02) = 0.000% T HA ARG+ 54 - HG3 PRO 68 23.46 +/- 1.06 0.001% * 0.2610% (0.27 10.00 0.02 0.02) = 0.000% HA ALA 34 - HG3 PRO 68 14.26 +/- 0.84 0.013% * 0.0117% (0.12 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HG2 ARG+ 54 17.43 +/- 1.43 0.006% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% T HA LYS+ 81 - HG3 PRO 68 29.08 +/- 0.82 0.000% * 0.1688% (0.17 10.00 0.02 0.02) = 0.000% HA GLU- 36 - HG3 PRO 68 19.56 +/- 0.96 0.002% * 0.0137% (0.14 1.00 0.02 0.02) = 0.000% HA ALA 124 - HG2 ARG+ 54 27.76 +/- 1.11 0.000% * 0.0959% (0.98 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HG3 PRO 68 18.97 +/- 1.85 0.002% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HA ASN 28 - HG3 PRO 68 22.37 +/- 0.84 0.001% * 0.0169% (0.17 1.00 0.02 0.02) = 0.000% HA ASN 28 - HG2 ARG+ 54 27.78 +/- 0.75 0.000% * 0.0633% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 34 - HG2 ARG+ 54 28.96 +/- 0.66 0.000% * 0.0439% (0.45 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HG3 PRO 68 20.99 +/- 1.95 0.001% * 0.0046% (0.05 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HG2 ARG+ 54 29.35 +/- 1.38 0.000% * 0.0272% (0.28 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HG2 ARG+ 54 35.16 +/- 0.60 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 = 6.68, residual support = 162.1: HN ARG+ 54 - HG2 ARG+ 54 2.85 +/- 0.35 99.963% * 99.0805% (0.87 6.68 162.06) = 100.000% kept HN ASP- 62 - HG2 ARG+ 54 13.09 +/- 0.65 0.016% * 0.1799% (0.53 0.02 0.02) = 0.000% HN ASP- 62 - HG3 PRO 68 12.84 +/- 0.65 0.016% * 0.0480% (0.14 0.02 0.02) = 0.000% HN LYS+ 38 - HG3 PRO 68 16.24 +/- 1.20 0.004% * 0.0881% (0.26 0.02 0.02) = 0.000% HN LEU 31 - HG3 PRO 68 19.52 +/- 0.72 0.001% * 0.0409% (0.12 0.02 0.02) = 0.000% HN LEU 31 - HG2 ARG+ 54 26.93 +/- 0.65 0.000% * 0.1533% (0.45 0.02 0.02) = 0.000% HN ARG+ 54 - HG3 PRO 68 24.79 +/- 0.88 0.000% * 0.0792% (0.23 0.02 0.02) = 0.000% HN LYS+ 38 - HG2 ARG+ 54 32.52 +/- 0.60 0.000% * 0.3300% (0.97 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.02 A, kept. Peak 2674 (1.63, 1.95, 30.44 ppm): 7 chemical-shift based assignments, quality = 0.961, support = 0.0199, residual support = 0.0199: QB ALA 57 - HB3 ARG+ 54 5.05 +/- 0.60 99.382% * 19.4000% (0.97 0.02 0.02) = 99.567% kept HD3 LYS+ 111 - HB3 ARG+ 54 14.92 +/- 0.80 0.193% * 19.7041% (0.98 0.02 0.02) = 0.197% HD2 LYS+ 74 - HB3 ARG+ 54 13.94 +/- 0.52 0.254% * 14.5972% (0.73 0.02 0.02) = 0.191% QD LYS+ 65 - HB3 ARG+ 54 15.77 +/- 1.05 0.130% * 3.5205% (0.18 0.02 0.02) = 0.024% HB3 LEU 123 - HB3 ARG+ 54 23.03 +/- 1.10 0.012% * 19.4000% (0.97 0.02 0.02) = 0.012% HB2 LYS+ 121 - HB3 ARG+ 54 20.83 +/- 0.89 0.023% * 3.9782% (0.20 0.02 0.02) = 0.005% QD LYS+ 33 - HB3 ARG+ 54 27.60 +/- 1.44 0.004% * 19.4000% (0.97 0.02 0.02) = 0.004% Distance limit 2.97 A violated in 20 structures by 2.08 A, eliminated. Peak unassigned. Peak 2675 (7.87, 1.95, 30.44 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 4.44, residual support = 162.1: O HN ARG+ 54 - HB3 ARG+ 54 2.66 +/- 0.56 99.983% * 99.0035% (0.87 4.44 162.06) = 100.000% kept HN ASP- 62 - HB3 ARG+ 54 12.95 +/- 0.72 0.017% * 0.2703% (0.53 0.02 0.02) = 0.000% HN LEU 31 - HB3 ARG+ 54 27.51 +/- 0.51 0.000% * 0.2304% (0.45 0.02 0.02) = 0.000% HN LYS+ 38 - HB3 ARG+ 54 32.78 +/- 0.63 0.000% * 0.4959% (0.97 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.09 A, kept. Peak 2676 (7.87, 2.05, 30.44 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 6.45, residual support = 162.1: O HN ARG+ 54 - HB2 ARG+ 54 3.14 +/- 0.57 99.929% * 99.0703% (0.87 6.45 162.06) = 100.000% kept HN ASP- 62 - HB2 ARG+ 54 12.80 +/- 0.73 0.035% * 0.1864% (0.53 0.02 0.02) = 0.000% HN LYS+ 38 - HG2 MET 11 19.98 +/- 4.73 0.015% * 0.0331% (0.09 0.02 0.02) = 0.000% HN LYS+ 38 - HB2 GLU- 14 17.60 +/- 1.56 0.005% * 0.0503% (0.14 0.02 0.02) = 0.000% HN LEU 31 - HB2 GLU- 14 15.56 +/- 1.01 0.009% * 0.0234% (0.07 0.02 0.02) = 0.000% HN ASP- 62 - HB2 GLU- 14 18.58 +/- 1.22 0.004% * 0.0274% (0.08 0.02 0.02) = 0.000% HN LEU 31 - HB2 ARG+ 54 27.67 +/- 0.55 0.000% * 0.1589% (0.45 0.02 0.02) = 0.000% HN LYS+ 38 - HB2 ARG+ 54 32.91 +/- 0.60 0.000% * 0.3420% (0.97 0.02 0.02) = 0.000% HN LEU 31 - HG2 MET 11 21.68 +/- 3.27 0.002% * 0.0154% (0.04 0.02 0.02) = 0.000% HN ARG+ 54 - HB2 GLU- 14 27.27 +/- 1.29 0.000% * 0.0452% (0.13 0.02 0.02) = 0.000% HN ASP- 62 - HG2 MET 11 25.74 +/- 1.62 0.001% * 0.0180% (0.05 0.02 0.02) = 0.000% HN ARG+ 54 - HG2 MET 11 35.58 +/- 1.44 0.000% * 0.0297% (0.08 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.22 A, kept. Peak 2677 (7.27, 4.11, 59.18 ppm): 10 chemical-shift based assignments, quality = 0.246, support = 1.5, residual support = 24.5: QE PHE 59 - HA LEU 115 2.39 +/- 0.45 99.336% * 83.3682% (0.25 1.50 24.51) = 99.991% kept QD PHE 60 - HA ARG+ 54 7.97 +/- 0.64 0.101% * 2.5542% (0.57 0.02 0.02) = 0.003% HN PHE 59 - HA LEU 115 7.02 +/- 0.50 0.405% * 0.5707% (0.13 0.02 24.51) = 0.003% HN PHE 59 - HA ARG+ 54 7.97 +/- 0.58 0.094% * 1.8547% (0.41 0.02 0.02) = 0.002% QE PHE 59 - HA ARG+ 54 11.89 +/- 0.36 0.010% * 3.6125% (0.80 0.02 0.02) = 0.000% QD PHE 60 - HA LEU 115 9.82 +/- 0.37 0.040% * 0.7859% (0.17 0.02 0.02) = 0.000% HN LYS+ 66 - HA LEU 115 12.14 +/- 0.50 0.011% * 1.3607% (0.30 0.02 0.02) = 0.000% HN LYS+ 66 - HA ARG+ 54 16.43 +/- 0.77 0.001% * 4.4221% (0.98 0.02 0.02) = 0.000% HN LYS+ 81 - HA ARG+ 54 21.26 +/- 0.40 0.000% * 1.1249% (0.25 0.02 0.02) = 0.000% HN LYS+ 81 - HA LEU 115 23.46 +/- 0.53 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 = 0.948, support = 6.27, residual support = 157.8: O HN ARG+ 54 - HA ARG+ 54 2.68 +/- 0.02 85.015% * 85.6729% (0.97 6.35 162.06) = 97.346% kept O HN PHE 55 - HA ARG+ 54 3.59 +/- 0.04 14.889% * 13.3373% (0.31 3.09 2.32) = 2.654% kept HN ASP- 62 - HA ARG+ 54 10.87 +/- 0.63 0.021% * 0.2643% (0.95 0.02 0.02) = 0.000% HN ASP- 62 - HA LEU 115 9.45 +/- 0.58 0.048% * 0.0813% (0.29 0.02 0.02) = 0.000% HN ARG+ 54 - HA LEU 115 12.89 +/- 0.45 0.007% * 0.0830% (0.30 0.02 0.02) = 0.000% HN PHE 55 - HA LEU 115 10.88 +/- 0.43 0.020% * 0.0265% (0.09 0.02 1.14) = 0.000% HN LEU 31 - HA ARG+ 54 25.38 +/- 0.52 0.000% * 0.2506% (0.90 0.02 0.02) = 0.000% HN LEU 31 - HA LEU 115 22.04 +/- 0.50 0.000% * 0.0771% (0.28 0.02 0.02) = 0.000% HN LYS+ 38 - HA LEU 115 23.57 +/- 0.48 0.000% * 0.0487% (0.17 0.02 0.02) = 0.000% HN LYS+ 38 - HA ARG+ 54 30.71 +/- 0.65 0.000% * 0.1582% (0.57 0.02 0.02) = 0.000% Distance limit 3.06 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 = 15.8: HN ILE 56 - QB PHE 55 3.02 +/- 0.42 98.765% * 97.4392% (0.57 4.28 15.80) = 99.997% kept HN LYS+ 111 - QB PHE 55 6.48 +/- 0.99 1.122% * 0.1792% (0.22 0.02 0.02) = 0.002% HN LEU 63 - QB PHE 55 11.32 +/- 0.38 0.050% * 0.5528% (0.69 0.02 0.02) = 0.000% QE PHE 60 - QB PHE 55 10.82 +/- 0.28 0.061% * 0.2007% (0.25 0.02 0.02) = 0.000% HZ2 TRP 87 - QB PHE 55 20.44 +/- 0.99 0.001% * 0.6722% (0.84 0.02 0.02) = 0.000% HD21 ASN 28 - QB PHE 55 24.63 +/- 0.93 0.000% * 0.7767% (0.97 0.02 0.02) = 0.000% HN ALA 84 - QB PHE 55 19.25 +/- 0.98 0.002% * 0.1792% (0.22 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.05 A, kept. Peak 2680 (7.85, 3.33, 38.95 ppm): 6 chemical-shift based assignments, quality = 0.726, support = 3.0, residual support = 19.4: O HN PHE 55 - QB PHE 55 2.14 +/- 0.16 98.979% * 97.3707% (0.73 3.00 19.40) = 99.994% kept HN ARG+ 54 - QB PHE 55 4.60 +/- 0.29 1.011% * 0.5421% (0.61 0.02 2.32) = 0.006% HN ASP- 62 - QB PHE 55 10.22 +/- 0.36 0.010% * 0.8250% (0.92 0.02 0.02) = 0.000% HN ALA 88 - QB PHE 55 18.83 +/- 1.21 0.000% * 0.2229% (0.25 0.02 0.02) = 0.000% HN LEU 31 - QB PHE 55 24.01 +/- 0.60 0.000% * 0.8625% (0.97 0.02 0.02) = 0.000% HN LYS+ 38 - QB PHE 55 27.63 +/- 0.47 0.000% * 0.1769% (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 9.18 +/- 0.26 93.245% * 36.5548% (0.90 0.02 0.02) = 96.586% kept HN LYS+ 66 - QB PHE 55 14.87 +/- 0.51 5.315% * 16.7569% (0.41 0.02 0.02) = 2.524% kept HN LYS+ 81 - QB PHE 55 21.10 +/- 0.84 0.656% * 40.3993% (0.99 0.02 0.02) = 0.751% HE3 TRP 27 - QB PHE 55 20.42 +/- 0.61 0.784% * 6.2891% (0.15 0.02 0.02) = 0.140% Distance limit 3.13 A violated in 20 structures by 5.97 A, eliminated. Peak unassigned. Peak 2682 (7.61, 1.88, 41.57 ppm): 5 chemical-shift based assignments, quality = 0.249, support = 6.01, residual support = 113.5: O HN ILE 56 - HB ILE 56 2.35 +/- 0.35 99.892% * 96.3305% (0.25 6.01 113.48) = 99.999% kept QE PHE 60 - HB ILE 56 9.66 +/- 0.28 0.048% * 0.7281% (0.57 0.02 2.16) = 0.000% HN LEU 63 - HB ILE 56 10.23 +/- 0.49 0.059% * 0.4387% (0.34 0.02 0.02) = 0.000% HZ2 TRP 87 - HB ILE 56 18.67 +/- 0.69 0.001% * 1.2861% (1.00 0.02 0.02) = 0.000% HD21 ASN 28 - HB ILE 56 23.45 +/- 0.73 0.000% * 1.2166% (0.95 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 1 structures by 0.04 A, kept. Peak 2683 (7.34, 1.88, 41.57 ppm): 8 chemical-shift based assignments, quality = 0.569, support = 1.99, residual support = 10.3: QD PHE 55 - HB ILE 56 4.54 +/- 0.63 48.294% * 61.4931% (0.41 2.73 15.80) = 62.723% kept QE PHE 95 - HB ILE 56 4.45 +/- 0.25 51.377% * 34.3475% (0.84 0.75 0.93) = 37.271% kept HD1 TRP 49 - HB ILE 56 10.69 +/- 0.97 0.274% * 0.8380% (0.76 0.02 0.02) = 0.005% HN LEU 67 - HB ILE 56 16.00 +/- 0.63 0.026% * 1.0869% (0.99 0.02 0.02) = 0.001% HD2 HIS 22 - HB ILE 56 17.57 +/- 1.32 0.014% * 0.6651% (0.61 0.02 0.02) = 0.000% HN THR 23 - HB ILE 56 20.76 +/- 0.65 0.005% * 0.9512% (0.87 0.02 0.02) = 0.000% HE3 TRP 27 - HB ILE 56 18.79 +/- 0.48 0.009% * 0.3740% (0.34 0.02 0.02) = 0.000% HD21 ASN 35 - HB ILE 56 26.87 +/- 1.04 0.001% * 0.2441% (0.22 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.07 A, kept. Peak 2684 (0.80, 1.88, 41.57 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 3.93, residual support = 113.5: O T QD1 ILE 56 - HB ILE 56 2.48 +/- 0.10 99.992% * 99.4902% (0.87 10.00 3.93 113.48) = 100.000% kept T QD2 LEU 123 - HB ILE 56 14.50 +/- 0.73 0.003% * 0.2860% (0.25 10.00 0.02 0.02) = 0.000% QD2 LEU 73 - HB ILE 56 14.43 +/- 1.09 0.003% * 0.0696% (0.61 1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - HB ILE 56 16.46 +/- 0.58 0.001% * 0.1029% (0.90 1.00 0.02 0.02) = 0.000% HG LEU 31 - HB ILE 56 21.59 +/- 0.61 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 = 113.5: O T QD1 ILE 56 - QG1 ILE 56 1.91 +/- 0.01 99.995% * 98.2187% (0.87 10.00 3.44 113.48) = 100.000% kept T QD2 LEU 73 - QG1 ILE 56 11.90 +/- 1.00 0.002% * 0.6868% (0.61 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - QG1 ILE 56 12.53 +/- 0.65 0.001% * 1.0155% (0.90 10.00 0.02 0.02) = 0.000% QD2 LEU 123 - QG1 ILE 56 11.66 +/- 0.36 0.002% * 0.0282% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 31 - QG1 ILE 56 18.07 +/- 0.49 0.000% * 0.0508% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 2686 (1.28, 0.79, 15.02 ppm): 7 chemical-shift based assignments, quality = 0.723, support = 3.93, residual support = 113.5: T QG2 ILE 56 - QD1 ILE 56 3.18 +/- 0.34 99.713% * 98.5057% (0.72 10.00 3.93 113.48) = 100.000% kept T QB ALA 34 - QD1 ILE 56 15.42 +/- 0.35 0.009% * 1.1899% (0.87 10.00 0.02 0.02) = 0.000% QB ALA 91 - QD1 ILE 56 10.10 +/- 0.69 0.129% * 0.0398% (0.29 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD1 ILE 56 9.74 +/- 0.37 0.137% * 0.0255% (0.19 1.00 0.02 0.02) = 0.000% QG2 THR 23 - QD1 ILE 56 18.17 +/- 0.37 0.003% * 0.1263% (0.93 1.00 0.02 0.02) = 0.000% QG2 THR 39 - QD1 ILE 56 15.58 +/- 0.41 0.008% * 0.0398% (0.29 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - QD1 ILE 56 23.85 +/- 0.52 0.001% * 0.0730% (0.54 1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.21 A, kept. Peak 2687 (1.43, 0.79, 15.02 ppm): 14 chemical-shift based assignments, quality = 0.83, support = 2.48, residual support = 6.13: QB ALA 110 - QD1 ILE 56 3.03 +/- 0.38 26.927% * 91.2825% (0.85 1.00 2.55 6.31) = 97.114% kept HB3 LEU 115 - QD1 ILE 56 2.46 +/- 0.51 72.924% * 0.9998% (0.21 1.00 0.11 0.02) = 2.881% kept QB ALA 61 - QD1 ILE 56 7.57 +/- 0.21 0.100% * 0.7960% (0.94 1.00 0.02 0.02) = 0.003% T HD3 LYS+ 121 - QD1 ILE 56 10.79 +/- 0.55 0.012% * 2.2180% (0.26 10.00 0.02 0.02) = 0.001% QG LYS+ 66 - QD1 ILE 56 9.76 +/- 0.69 0.023% * 0.6920% (0.82 1.00 0.02 0.02) = 0.001% HB3 LEU 67 - QD1 ILE 56 13.91 +/- 0.80 0.003% * 0.7819% (0.93 1.00 0.02 0.02) = 0.000% HG LEU 73 - QD1 ILE 56 15.37 +/- 0.50 0.001% * 0.5480% (0.65 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 ILE 56 13.19 +/- 0.41 0.003% * 0.1989% (0.24 1.00 0.02 0.02) = 0.000% HG LEU 80 - QD1 ILE 56 17.53 +/- 0.90 0.001% * 0.7364% (0.87 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD1 ILE 56 17.56 +/- 0.64 0.001% * 0.6663% (0.79 1.00 0.02 0.02) = 0.000% HG LEU 40 - QD1 ILE 56 14.41 +/- 0.47 0.002% * 0.1776% (0.21 1.00 0.02 0.02) = 0.000% HG LEU 67 - QD1 ILE 56 13.59 +/- 1.20 0.003% * 0.1231% (0.15 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QD1 ILE 56 17.20 +/- 1.02 0.001% * 0.3280% (0.39 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD1 ILE 56 19.85 +/- 1.20 0.000% * 0.4516% (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 2688 (1.71, 0.79, 15.02 ppm): 8 chemical-shift based assignments, quality = 0.848, support = 3.44, residual support = 113.5: O T QG1 ILE 56 - QD1 ILE 56 1.91 +/- 0.01 99.906% * 98.9931% (0.85 10.00 3.44 113.48) = 100.000% kept HD2 LYS+ 111 - QD1 ILE 56 6.58 +/- 0.48 0.065% * 0.0341% (0.29 1.00 0.02 2.29) = 0.000% HB3 MET 92 - QD1 ILE 56 7.86 +/- 0.54 0.023% * 0.0454% (0.39 1.00 0.02 0.02) = 0.000% T HB2 LEU 73 - QD1 ILE 56 14.42 +/- 0.42 0.001% * 0.6249% (0.54 10.00 0.02 0.02) = 0.000% QD LYS+ 106 - QD1 ILE 56 10.58 +/- 0.66 0.004% * 0.0844% (0.72 1.00 0.02 0.02) = 0.000% HB ILE 89 - QD1 ILE 56 12.89 +/- 0.23 0.001% * 0.0414% (0.36 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - QD1 ILE 56 14.93 +/- 0.52 0.000% * 0.0884% (0.76 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD1 ILE 56 16.54 +/- 0.62 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, 15.02 ppm): 10 chemical-shift based assignments, quality = 0.723, support = 3.93, residual support = 113.5: O T HB ILE 56 - QD1 ILE 56 2.48 +/- 0.10 99.357% * 98.1990% (0.72 10.00 3.93 113.48) = 99.999% kept HB3 PRO 58 - QD1 ILE 56 6.02 +/- 0.37 0.518% * 0.1152% (0.85 1.00 0.02 0.02) = 0.001% HB2 MET 92 - QD1 ILE 56 8.67 +/- 0.71 0.071% * 0.1274% (0.94 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QD1 ILE 56 8.89 +/- 0.30 0.049% * 0.0438% (0.32 1.00 0.02 0.02) = 0.000% T HB3 GLN 30 - QD1 ILE 56 18.62 +/- 0.25 0.001% * 1.2736% (0.94 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD1 ILE 56 14.46 +/- 0.53 0.003% * 0.0320% (0.24 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD1 ILE 56 16.70 +/- 0.29 0.001% * 0.0397% (0.29 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QD1 ILE 56 22.32 +/- 0.47 0.000% * 0.1152% (0.85 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QD1 ILE 56 19.44 +/- 0.33 0.000% * 0.0254% (0.19 1.00 0.02 0.02) = 0.000% HG3 MET 11 - QD1 ILE 56 28.61 +/- 1.61 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, 15.02 ppm): 4 chemical-shift based assignments, quality = 0.79, support = 1.82, residual support = 8.57: T HA LYS+ 112 - QD1 ILE 56 2.91 +/- 0.26 99.865% * 99.8486% (0.79 10.00 1.82 8.57) = 100.000% kept HB THR 46 - QD1 ILE 56 9.29 +/- 0.36 0.111% * 0.0405% (0.29 1.00 0.02 0.02) = 0.000% HB2 HIS 122 - QD1 ILE 56 12.22 +/- 0.56 0.022% * 0.0744% (0.54 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - QD1 ILE 56 18.43 +/- 0.71 0.002% * 0.0365% (0.26 1.00 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.03 A, kept. Peak 2691 (4.46, 0.79, 15.02 ppm): 6 chemical-shift based assignments, quality = 0.931, support = 2.74, residual support = 6.67: HA ALA 110 - QD1 ILE 56 2.48 +/- 0.45 95.961% * 48.0958% (0.94 2.70 6.31) = 96.187% kept HA PHE 55 - QD1 ILE 56 4.52 +/- 0.21 3.568% * 51.2605% (0.76 3.57 15.80) = 3.811% kept HA VAL 107 - QD1 ILE 56 6.42 +/- 0.37 0.438% * 0.1347% (0.36 0.02 0.02) = 0.001% HA GLN 90 - QD1 ILE 56 13.13 +/- 0.40 0.006% * 0.3396% (0.89 0.02 0.02) = 0.000% HA ALA 91 - QD1 ILE 56 11.70 +/- 0.49 0.013% * 0.0895% (0.24 0.02 0.02) = 0.000% HA VAL 42 - QD1 ILE 56 11.79 +/- 0.37 0.014% * 0.0799% (0.21 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.03 A, kept. Peak 2692 (6.90, 0.79, 15.02 ppm): 1 chemical-shift based assignment, quality = 0.821, support = 0.02, residual support = 0.02: HN LYS+ 65 - QD1 ILE 56 11.03 +/- 0.33 100.000% *100.0000% (0.82 0.02 0.02) = 100.000% kept Distance limit 3.25 A violated in 20 structures by 7.78 A, eliminated. Peak unassigned. Peak 2693 (7.23, 0.79, 15.02 ppm): 3 chemical-shift based assignments, quality = 0.29, support = 0.0198, residual support = 18.9: HN PHE 59 - QD1 ILE 56 4.00 +/- 0.24 99.711% * 14.7032% (0.29 0.02 19.03) = 99.188% kept HN HIS 122 - QD1 ILE 56 10.79 +/- 0.38 0.267% * 41.3220% (0.82 0.02 0.02) = 0.747% HH2 TRP 87 - QD1 ILE 56 16.53 +/- 0.50 0.022% * 43.9748% (0.87 0.02 0.02) = 0.064% Distance limit 3.34 A violated in 12 structures by 0.66 A, eliminated. Peak unassigned. Peak 2694 (7.39, 0.79, 15.02 ppm): 4 chemical-shift based assignments, quality = 0.419, support = 0.02, residual support = 24.1: HN ALA 57 - QD1 ILE 56 4.22 +/- 0.26 92.005% * 20.7175% (0.42 0.02 25.85) = 93.167% kept HE21 GLN 116 - QD1 ILE 56 6.59 +/- 0.87 7.950% * 17.3432% (0.36 0.02 0.02) = 6.739% kept HE21 GLN 90 - QD1 ILE 56 15.78 +/- 1.23 0.041% * 44.5961% (0.91 0.02 0.02) = 0.090% HD21 ASN 35 - QD1 ILE 56 22.54 +/- 0.85 0.004% * 17.3432% (0.36 0.02 0.02) = 0.004% Distance limit 3.68 A violated in 6 structures by 0.50 A, kept. Peak 2695 (7.61, 0.79, 15.02 ppm): 5 chemical-shift based assignments, quality = 0.236, support = 4.58, residual support = 113.5: HN ILE 56 - QD1 ILE 56 3.26 +/- 0.13 99.191% * 95.2418% (0.24 4.58 113.48) = 99.994% kept HN LEU 63 - QD1 ILE 56 7.84 +/- 0.39 0.563% * 0.5689% (0.32 0.02 0.02) = 0.003% QE PHE 60 - QD1 ILE 56 9.00 +/- 0.25 0.237% * 0.9442% (0.54 0.02 2.16) = 0.002% HZ2 TRP 87 - QD1 ILE 56 16.17 +/- 0.50 0.007% * 1.6677% (0.95 0.02 0.02) = 0.000% HD21 ASN 28 - QD1 ILE 56 20.60 +/- 0.48 0.002% * 1.5775% (0.89 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.01 A, kept. Peak 2696 (8.51, 0.79, 15.02 ppm): 4 chemical-shift based assignments, quality = 0.498, support = 1.74, residual support = 8.57: HN LYS+ 112 - QD1 ILE 56 3.84 +/- 0.21 99.839% * 97.4190% (0.50 1.74 8.57) = 99.999% kept HN VAL 75 - QD1 ILE 56 11.80 +/- 0.34 0.128% * 0.4746% (0.21 0.02 0.02) = 0.001% HN ASP- 78 - QD1 ILE 56 14.80 +/- 0.45 0.032% * 1.3792% (0.61 0.02 0.02) = 0.000% HN MET 11 - QD1 ILE 56 29.93 +/- 1.21 0.000% * 0.7272% (0.32 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 1 structures by 0.28 A, kept. Peak 2697 (3.18, 1.72, 31.79 ppm): 2 chemical-shift based assignments, quality = 0.375, support = 3.0, residual support = 19.0: T HB3 PHE 59 - QG1 ILE 56 3.41 +/- 0.33 88.322% * 99.8494% (0.38 10.00 3.00 19.03) = 99.980% kept HB2 PHE 95 - QG1 ILE 56 5.03 +/- 0.56 11.678% * 0.1506% (0.57 1.00 0.02 0.93) = 0.020% Distance limit 3.53 A violated in 0 structures by 0.07 A, kept. Peak 2698 (3.35, 1.72, 31.79 ppm): 6 chemical-shift based assignments, quality = 0.348, support = 2.53, residual support = 18.9: T HB2 PHE 59 - QG1 ILE 56 2.88 +/- 0.26 91.263% * 73.3170% (0.34 10.00 2.49 19.03) = 97.394% kept QB PHE 55 - QG1 ILE 56 4.85 +/- 0.66 6.877% * 25.9832% (0.61 1.00 3.99 15.80) = 2.601% kept HB3 CYS 53 - QG1 ILE 56 6.46 +/- 0.36 0.811% * 0.1928% (0.90 1.00 0.02 0.02) = 0.002% HD3 PRO 93 - QG1 ILE 56 6.26 +/- 0.37 0.992% * 0.1561% (0.73 1.00 0.02 0.02) = 0.002% HD2 ARG+ 54 - QG1 ILE 56 10.23 +/- 0.66 0.053% * 0.2033% (0.95 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - QG1 ILE 56 15.52 +/- 0.62 0.004% * 0.1476% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 2699 (6.90, 1.72, 31.79 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 0.02, residual support = 0.02: HN LYS+ 65 - QG1 ILE 56 11.15 +/- 0.28 100.000% *100.0000% (0.87 0.02 0.02) = 100.000% kept Distance limit 3.79 A violated in 20 structures by 7.36 A, eliminated. Peak unassigned. Peak 2700 (7.21, 1.72, 31.79 ppm): 4 chemical-shift based assignments, quality = 0.341, support = 1.97, residual support = 19.0: QD PHE 59 - QG1 ILE 56 3.29 +/- 0.79 99.887% * 96.4507% (0.34 1.97 19.03) = 99.999% kept HN HIS 122 - QG1 ILE 56 11.44 +/- 0.46 0.094% * 1.1777% (0.41 0.02 0.02) = 0.001% HH2 TRP 87 - QG1 ILE 56 15.92 +/- 0.50 0.013% * 1.3944% (0.49 0.02 0.02) = 0.000% HD1 TRP 27 - QG1 ILE 56 18.27 +/- 0.47 0.006% * 0.9772% (0.34 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.14 A, kept. Peak 2701 (7.61, 4.38, 60.23 ppm): 5 chemical-shift based assignments, quality = 0.249, support = 5.05, residual support = 113.5: O HN ILE 56 - HA ILE 56 2.92 +/- 0.01 99.667% * 95.6648% (0.25 5.05 113.48) = 99.998% kept HN LEU 63 - HA ILE 56 8.27 +/- 0.60 0.210% * 0.5183% (0.34 0.02 0.02) = 0.001% QE PHE 60 - HA ILE 56 8.97 +/- 0.31 0.122% * 0.8602% (0.57 0.02 2.16) = 0.001% HZ2 TRP 87 - HA ILE 56 19.45 +/- 0.80 0.001% * 1.5194% (1.00 0.02 0.02) = 0.000% HD21 ASN 28 - HA ILE 56 24.21 +/- 0.80 0.000% * 1.4373% (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, 16.31 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 4.95, residual support = 23.7: T HD2 PRO 58 - QB ALA 57 2.16 +/- 0.10 95.753% * 98.8080% (0.95 10.00 4.95 23.71) = 99.998% kept HB2 CYS 53 - QB ALA 57 3.81 +/- 0.54 4.247% * 0.0356% (0.34 1.00 0.02 0.02) = 0.002% T HA VAL 83 - QB ALA 57 17.59 +/- 0.48 0.000% * 1.0238% (0.98 10.00 0.02 0.02) = 0.000% HA GLU- 100 - QB ALA 57 21.78 +/- 0.29 0.000% * 0.1035% (0.99 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - QB ALA 57 22.62 +/- 0.29 0.000% * 0.0290% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 2703 (7.44, 1.64, 16.31 ppm): 6 chemical-shift based assignments, quality = 0.175, support = 4.57, residual support = 23.2: O HN ALA 57 - QB ALA 57 2.19 +/- 0.31 99.963% * 93.7040% (0.18 4.57 23.18) = 100.000% kept HE21 GLN 116 - QB ALA 57 10.40 +/- 1.15 0.028% * 0.5208% (0.22 0.02 0.02) = 0.000% HE21 GLN 17 - QB ALA 57 13.05 +/- 1.78 0.004% * 1.6987% (0.73 0.02 0.02) = 0.000% HN ALA 120 - QB ALA 57 13.18 +/- 0.33 0.004% * 1.3244% (0.57 0.02 0.02) = 0.000% HN ALA 124 - QB ALA 57 17.56 +/- 0.54 0.001% * 1.9540% (0.84 0.02 0.02) = 0.000% HN LEU 123 - QB ALA 57 15.40 +/- 0.45 0.001% * 0.7980% (0.34 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.04 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 2.82 +/- 0.14 99.965% * 98.1336% (0.57 4.21 23.18) = 100.000% kept HE21 GLN 116 - HA ALA 57 11.86 +/- 1.43 0.022% * 0.5330% (0.65 0.02 0.02) = 0.000% HN ALA 120 - HA ALA 57 14.40 +/- 0.39 0.006% * 0.7951% (0.97 0.02 0.02) = 0.000% HE21 GLN 17 - HA ALA 57 15.13 +/- 1.92 0.007% * 0.2291% (0.28 0.02 0.02) = 0.000% HN ALA 124 - HA ALA 57 19.73 +/- 0.64 0.001% * 0.3092% (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 99.858% * 98.9094% (0.53 10.00 2.81 23.18) = 100.000% kept HD2 LYS+ 74 - HA ALA 57 7.39 +/- 0.37 0.062% * 0.1570% (0.84 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA ALA 57 7.39 +/- 0.67 0.068% * 0.0329% (0.18 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - HA ALA 57 10.31 +/- 0.81 0.009% * 0.1686% (0.90 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA ALA 57 15.89 +/- 0.45 0.001% * 0.1735% (0.92 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HA ALA 57 15.58 +/- 0.50 0.001% * 0.0915% (0.49 1.00 0.02 0.02) = 0.000% HB VAL 83 - HA ALA 57 17.28 +/- 0.73 0.000% * 0.1570% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HA ALA 57 18.05 +/- 1.03 0.000% * 0.0469% (0.25 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA ALA 57 17.51 +/- 0.74 0.000% * 0.0290% (0.15 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - HA ALA 57 20.96 +/- 1.41 0.000% * 0.0469% (0.25 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HA ALA 57 25.52 +/- 0.36 0.000% * 0.1291% (0.69 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HA ALA 57 22.76 +/- 1.10 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 = 0.222, support = 0.02, residual support = 0.02: HN CYS 53 - HB2 PRO 58 11.47 +/- 0.43 96.042% * 5.7685% (0.15 0.02 0.02) = 87.094% kept HN SER 85 - HB2 PRO 58 24.99 +/- 0.44 0.926% * 29.9364% (0.80 0.02 0.02) = 4.358% kept HN GLN 32 - HB2 PRO 58 26.91 +/- 0.46 0.596% * 37.3861% (1.00 0.02 0.02) = 3.501% kept HN LEU 80 - HB2 PRO 58 23.35 +/- 0.67 1.396% * 11.5391% (0.31 0.02 0.02) = 2.532% kept HN ALA 34 - HB2 PRO 58 24.51 +/- 0.39 1.041% * 15.3699% (0.41 0.02 0.02) = 2.516% kept Distance limit 3.80 A violated in 20 structures by 7.60 A, eliminated. Peak unassigned. Peak 2707 (7.26, 1.89, 31.07 ppm): 6 chemical-shift based assignments, quality = 0.607, support = 6.27, residual support = 37.7: O HN PHE 59 - HB3 PRO 58 3.24 +/- 0.12 98.536% * 98.9632% (0.61 6.27 37.72) = 99.997% kept QE PHE 59 - HB3 PRO 58 8.22 +/- 0.14 0.375% * 0.4308% (0.83 0.02 37.72) = 0.002% QD PHE 60 - HB3 PRO 58 7.20 +/- 0.32 0.872% * 0.1208% (0.23 0.02 0.02) = 0.001% HN LYS+ 66 - HB3 PRO 58 9.25 +/- 0.28 0.188% * 0.3321% (0.64 0.02 0.02) = 0.001% HN HIS 122 - HB3 PRO 58 12.76 +/- 0.30 0.027% * 0.0860% (0.17 0.02 0.02) = 0.000% HH2 TRP 87 - HB3 PRO 58 22.96 +/- 0.58 0.001% * 0.0671% (0.13 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 2708 (3.81, 1.98, 28.60 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 5.39, residual support = 136.0: O HD2 PRO 58 - HG3 PRO 58 2.33 +/- 0.13 99.971% * 98.9950% (0.95 5.39 135.99) = 100.000% kept HB2 CYS 53 - HG3 PRO 58 9.17 +/- 0.58 0.029% * 0.1323% (0.34 0.02 0.02) = 0.000% HA VAL 83 - HG3 PRO 58 24.54 +/- 0.56 0.000% * 0.3803% (0.98 0.02 0.02) = 0.000% HA GLU- 100 - HG3 PRO 58 26.71 +/- 0.47 0.000% * 0.3845% (0.99 0.02 0.02) = 0.000% HA LYS+ 38 - HG3 PRO 58 27.89 +/- 0.44 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 = 136.0: O HA PRO 58 - HG3 PRO 58 3.88 +/- 0.02 99.830% * 96.9581% (0.76 4.50 135.99) = 99.999% kept HA THR 46 - HG3 PRO 58 12.04 +/- 0.32 0.114% * 0.5442% (0.97 0.02 0.02) = 0.001% HA GLN 17 - HG3 PRO 58 14.91 +/- 0.40 0.032% * 0.5205% (0.92 0.02 0.02) = 0.000% HA VAL 42 - HG3 PRO 58 16.85 +/- 0.41 0.015% * 0.2116% (0.38 0.02 0.02) = 0.000% HA GLU- 15 - HG3 PRO 58 20.65 +/- 0.36 0.004% * 0.4515% (0.80 0.02 0.02) = 0.000% HA LEU 40 - HG3 PRO 58 22.04 +/- 0.47 0.003% * 0.3420% (0.61 0.02 0.02) = 0.000% HA SER 13 - HG3 PRO 58 26.44 +/- 1.07 0.001% * 0.4515% (0.80 0.02 0.02) = 0.000% HA SER 37 - HG3 PRO 58 29.71 +/- 0.57 0.001% * 0.5205% (0.92 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.31 A, kept. Peak 2710 (7.42, 3.81, 50.93 ppm): 5 chemical-shift based assignments, quality = 0.536, support = 5.21, residual support = 23.7: HN ALA 57 - HD2 PRO 58 1.94 +/- 0.33 99.970% * 98.4863% (0.54 5.21 23.71) = 100.000% kept HE21 GLN 116 - HD2 PRO 58 9.76 +/- 1.39 0.028% * 0.4323% (0.61 0.02 0.02) = 0.000% HN ALA 120 - HD2 PRO 58 13.57 +/- 0.43 0.002% * 0.6449% (0.91 0.02 0.02) = 0.000% HE21 GLN 17 - HD2 PRO 58 17.05 +/- 2.12 0.000% * 0.1858% (0.26 0.02 0.02) = 0.000% HN ALA 124 - HD2 PRO 58 19.25 +/- 0.63 0.000% * 0.2508% (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 = 136.0: O HA PRO 58 - HD3 PRO 58 3.98 +/- 0.00 97.667% * 97.7769% (0.72 6.52 135.99) = 99.997% kept HA THR 46 - HD3 PRO 58 9.57 +/- 0.35 0.514% * 0.3786% (0.91 0.02 0.02) = 0.002% HA GLN 17 - HD3 PRO 58 14.36 +/- 0.33 0.045% * 0.3621% (0.87 0.02 0.02) = 0.000% HA GLN 17 - HD2 PRO 68 9.33 +/- 0.61 0.638% * 0.0160% (0.04 0.02 0.02) = 0.000% HA VAL 42 - HD3 PRO 58 14.69 +/- 0.30 0.039% * 0.1472% (0.36 0.02 0.02) = 0.000% HA GLU- 15 - HD2 PRO 68 10.41 +/- 0.87 0.347% * 0.0139% (0.03 0.02 0.02) = 0.000% HA LEU 40 - HD2 PRO 68 10.59 +/- 1.47 0.425% * 0.0105% (0.03 0.02 0.02) = 0.000% HA GLU- 15 - HD3 PRO 58 19.90 +/- 0.30 0.006% * 0.3141% (0.76 0.02 0.02) = 0.000% HA LEU 40 - HD3 PRO 58 20.30 +/- 0.33 0.006% * 0.2379% (0.57 0.02 0.02) = 0.000% HA VAL 42 - HD2 PRO 68 11.98 +/- 1.50 0.190% * 0.0065% (0.02 0.02 0.02) = 0.000% HA SER 37 - HD2 PRO 68 14.89 +/- 1.04 0.039% * 0.0160% (0.04 0.02 0.02) = 0.000% HA SER 13 - HD2 PRO 68 15.31 +/- 1.86 0.042% * 0.0139% (0.03 0.02 0.02) = 0.000% HA PRO 58 - HD2 PRO 68 14.93 +/- 0.41 0.035% * 0.0133% (0.03 0.02 0.02) = 0.000% HA SER 13 - HD3 PRO 58 26.01 +/- 0.90 0.001% * 0.3141% (0.76 0.02 0.02) = 0.000% HA SER 37 - HD3 PRO 58 28.22 +/- 0.47 0.001% * 0.3621% (0.87 0.02 0.02) = 0.000% HA THR 46 - HD2 PRO 68 21.07 +/- 0.82 0.005% * 0.0168% (0.04 0.02 0.02) = 0.000% Distance limit 3.63 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 = 3.83, residual support = 23.7: HN ALA 57 - HD3 PRO 58 1.97 +/- 0.05 99.952% * 97.8413% (0.54 3.83 23.71) = 100.000% kept HE21 GLN 116 - HD3 PRO 58 8.58 +/- 1.38 0.024% * 0.5841% (0.61 0.02 0.02) = 0.000% HN ALA 120 - HD3 PRO 58 12.07 +/- 0.39 0.002% * 0.8714% (0.91 0.02 0.02) = 0.000% HN ALA 124 - HD2 PRO 68 8.85 +/- 1.24 0.019% * 0.0150% (0.02 0.02 0.02) = 0.000% HE21 GLN 17 - HD3 PRO 58 17.29 +/- 1.97 0.000% * 0.2511% (0.26 0.02 0.02) = 0.000% HN ALA 124 - HD3 PRO 58 18.11 +/- 0.60 0.000% * 0.3389% (0.36 0.02 0.02) = 0.000% HN ALA 120 - HD2 PRO 68 13.21 +/- 1.09 0.001% * 0.0386% (0.04 0.02 0.02) = 0.000% HE21 GLN 17 - HD2 PRO 68 13.23 +/- 0.79 0.001% * 0.0111% (0.01 0.02 0.02) = 0.000% HE21 GLN 116 - HD2 PRO 68 15.96 +/- 1.11 0.000% * 0.0259% (0.03 0.02 0.02) = 0.000% HN ALA 57 - HD2 PRO 68 18.69 +/- 0.62 0.000% * 0.0226% (0.02 0.02 0.02) = 0.000% Distance limit 3.39 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 = 23.7: QB ALA 57 - HD3 PRO 58 3.30 +/- 0.10 99.257% * 96.7335% (0.87 3.30 23.71) = 99.999% kept HD2 LYS+ 74 - HD3 PRO 58 10.79 +/- 0.39 0.085% * 0.6298% (0.94 0.02 0.02) = 0.001% QD LYS+ 65 - HD3 PRO 58 10.79 +/- 0.94 0.101% * 0.3093% (0.46 0.02 0.02) = 0.000% HD3 LYS+ 111 - HD3 PRO 58 13.58 +/- 0.72 0.023% * 0.5698% (0.85 0.02 0.02) = 0.000% HB2 LYS+ 121 - HD3 PRO 58 14.37 +/- 0.37 0.015% * 0.3343% (0.50 0.02 0.02) = 0.000% QD LYS+ 65 - HD2 PRO 68 9.24 +/- 1.07 0.277% * 0.0137% (0.02 0.02 0.02) = 0.000% HB3 LEU 123 - HD3 PRO 58 16.02 +/- 0.96 0.009% * 0.4110% (0.61 0.02 0.02) = 0.000% HB3 LEU 123 - HD2 PRO 68 10.45 +/- 1.29 0.145% * 0.0182% (0.03 0.02 0.02) = 0.000% HB2 LYS+ 121 - HD2 PRO 68 13.05 +/- 1.40 0.036% * 0.0148% (0.02 0.02 0.02) = 0.000% HB VAL 83 - HD3 PRO 58 20.24 +/- 0.74 0.002% * 0.2612% (0.39 0.02 0.02) = 0.000% QD LYS+ 33 - HD2 PRO 68 14.41 +/- 2.04 0.022% * 0.0182% (0.03 0.02 0.02) = 0.000% QD LYS+ 33 - HD3 PRO 58 23.06 +/- 1.46 0.001% * 0.4110% (0.61 0.02 0.02) = 0.000% QB ALA 57 - HD2 PRO 68 15.78 +/- 0.35 0.009% * 0.0260% (0.04 0.02 0.02) = 0.000% HD2 LYS+ 74 - HD2 PRO 68 16.74 +/- 0.91 0.006% * 0.0279% (0.04 0.02 0.02) = 0.000% QD LYS+ 38 - HD2 PRO 68 15.40 +/- 1.10 0.011% * 0.0078% (0.01 0.02 0.02) = 0.000% QD LYS+ 38 - HD3 PRO 58 26.41 +/- 0.37 0.000% * 0.1767% (0.26 0.02 0.02) = 0.000% HD3 LYS+ 111 - HD2 PRO 68 25.27 +/- 1.24 0.001% * 0.0252% (0.04 0.02 0.02) = 0.000% HB VAL 83 - HD2 PRO 68 23.45 +/- 1.52 0.001% * 0.0116% (0.02 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.23 A, kept. Peak 2714 (1.64, 3.81, 50.93 ppm): 9 chemical-shift based assignments, quality = 0.873, support = 4.95, residual support = 23.7: T QB ALA 57 - HD2 PRO 58 2.16 +/- 0.10 99.983% * 97.4262% (0.87 10.00 4.95 23.71) = 100.000% kept T HD2 LYS+ 74 - HD2 PRO 58 11.11 +/- 0.38 0.006% * 1.0461% (0.94 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HD2 PRO 58 10.63 +/- 1.02 0.009% * 0.5137% (0.46 10.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HD2 PRO 58 14.87 +/- 0.84 0.001% * 0.0947% (0.85 1.00 0.02 0.02) = 0.000% T HB VAL 83 - HD2 PRO 58 20.93 +/- 0.72 0.000% * 0.4339% (0.39 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HD2 PRO 58 16.01 +/- 0.36 0.001% * 0.0555% (0.50 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HD2 PRO 58 17.23 +/- 0.96 0.000% * 0.0683% (0.61 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HD2 PRO 58 27.52 +/- 0.36 0.000% * 0.2934% (0.26 10.00 0.02 0.02) = 0.000% QD LYS+ 33 - HD2 PRO 58 23.62 +/- 1.49 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 = 136.0: O T HD2 PRO 58 - HD3 PRO 58 1.75 +/- 0.00 99.976% * 99.6708% (0.89 10.00 7.73 135.99) = 100.000% kept HB2 CYS 53 - HD3 PRO 58 7.22 +/- 0.60 0.023% * 0.0359% (0.32 1.00 0.02 0.02) = 0.000% T HD2 PRO 58 - HD2 PRO 68 18.30 +/- 0.37 0.000% * 0.0441% (0.04 10.00 0.02 0.02) = 0.000% HA VAL 83 - HD3 PRO 58 21.83 +/- 0.53 0.000% * 0.1033% (0.93 1.00 0.02 0.02) = 0.000% HA GLU- 100 - HD2 PRO 68 14.65 +/- 1.64 0.000% * 0.0046% (0.04 1.00 0.02 0.02) = 0.000% HA GLU- 100 - HD3 PRO 58 24.85 +/- 0.34 0.000% * 0.1044% (0.94 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - HD2 PRO 68 14.76 +/- 1.30 0.000% * 0.0013% (0.01 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - HD3 PRO 58 26.13 +/- 0.34 0.000% * 0.0293% (0.26 1.00 0.02 0.02) = 0.000% HA VAL 83 - HD2 PRO 68 24.54 +/- 1.57 0.000% * 0.0046% (0.04 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HD2 PRO 68 22.13 +/- 0.73 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 = 136.0: O T HD3 PRO 58 - HD2 PRO 58 1.75 +/- 0.00 99.993% * 99.5891% (0.95 10.00 7.73 135.99) = 100.000% kept HA ALA 61 - HD2 PRO 58 8.65 +/- 0.14 0.007% * 0.0446% (0.42 1.00 0.02 0.74) = 0.000% T HD2 PRO 68 - HD2 PRO 58 18.30 +/- 0.37 0.000% * 0.2769% (0.26 10.00 0.02 0.02) = 0.000% HA VAL 75 - HD2 PRO 58 16.46 +/- 0.50 0.000% * 0.0893% (0.85 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2717 (7.24, 3.81, 50.93 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 6.62, residual support = 37.7: HN PHE 59 - HD2 PRO 58 3.68 +/- 0.02 99.522% * 99.0659% (0.69 6.62 37.72) = 99.999% kept QE PHE 59 - HD2 PRO 58 9.03 +/- 0.08 0.458% * 0.1405% (0.32 0.02 37.72) = 0.001% HN HIS 122 - HD2 PRO 58 15.52 +/- 0.23 0.018% * 0.4038% (0.93 0.02 0.02) = 0.000% HH2 TRP 87 - HD2 PRO 58 22.55 +/- 0.49 0.002% * 0.3897% (0.89 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 2718 (1.74, 3.16, 39.73 ppm): 3 chemical-shift based assignments, quality = 0.526, support = 3.0, residual support = 19.0: T QG1 ILE 56 - HB3 PHE 59 3.41 +/- 0.33 99.986% * 99.6917% (0.53 10.00 3.00 19.03) = 100.000% kept HB ILE 89 - HB3 PHE 59 16.37 +/- 0.48 0.009% * 0.1857% (0.98 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HB3 PHE 59 17.70 +/- 0.91 0.006% * 0.1226% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.07 A, kept. Peak 2719 (2.43, 3.16, 39.73 ppm): 6 chemical-shift based assignments, quality = 0.459, support = 0.7, residual support = 6.18: HB3 ASP- 62 - HB3 PHE 59 4.85 +/- 0.58 48.323% * 68.1541% (0.45 0.75 6.65) = 91.965% kept HB VAL 107 - HB3 PHE 59 6.50 +/- 0.43 8.176% * 17.9253% (0.38 0.24 1.51) = 4.092% kept QE LYS+ 112 - HB3 PHE 59 5.40 +/- 1.58 43.386% * 3.2460% (0.80 0.02 0.02) = 3.932% kept HB3 PHE 45 - HB3 PHE 59 13.03 +/- 0.53 0.108% * 3.2460% (0.80 0.02 0.02) = 0.010% HB3 ASP- 86 - HB3 PHE 59 21.04 +/- 0.69 0.006% * 3.5164% (0.87 0.02 0.02) = 0.001% HG2 GLU- 29 - HB3 PHE 59 27.59 +/- 0.58 0.001% * 3.9122% (0.97 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 1 structures by 0.33 A, kept. Peak 2720 (1.75, 3.32, 39.73 ppm): 6 chemical-shift based assignments, quality = 0.175, support = 2.49, residual support = 19.0: T QG1 ILE 56 - HB2 PHE 59 2.88 +/- 0.26 99.968% * 99.0024% (0.18 10.00 2.49 19.03) = 100.000% kept HB VAL 43 - HB2 PHE 59 12.04 +/- 0.44 0.021% * 0.1928% (0.34 1.00 0.02 0.02) = 0.000% HB ILE 89 - HB2 PHE 59 15.10 +/- 0.56 0.005% * 0.3657% (0.65 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HB2 PHE 59 17.03 +/- 0.68 0.003% * 0.1410% (0.25 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HB2 PHE 59 17.54 +/- 0.94 0.003% * 0.1410% (0.25 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - HB2 PHE 59 19.96 +/- 0.95 0.001% * 0.1572% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.01 A, kept. Peak 2721 (7.23, 3.16, 39.73 ppm): 3 chemical-shift based assignments, quality = 0.309, support = 4.98, residual support = 56.4: O HN PHE 59 - HB3 PHE 59 2.43 +/- 0.16 99.979% * 97.7224% (0.31 4.98 56.40) = 100.000% kept HN HIS 122 - HB3 PHE 59 10.23 +/- 0.39 0.020% * 1.1034% (0.87 0.02 0.02) = 0.000% HH2 TRP 87 - HB3 PHE 59 19.09 +/- 0.75 0.000% * 1.1742% (0.92 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 2723 (7.25, 3.32, 39.73 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.37, residual support = 56.4: O HN PHE 59 - HB2 PHE 59 2.29 +/- 0.17 98.118% * 98.9845% (1.00 4.37 56.40) = 99.993% kept QE PHE 59 - HB2 PHE 59 4.49 +/- 0.03 1.854% * 0.3627% (0.80 0.02 56.40) = 0.007% HN HIS 122 - HB2 PHE 59 10.91 +/- 0.39 0.010% * 0.2747% (0.61 0.02 0.02) = 0.000% HN LYS+ 66 - HB2 PHE 59 9.84 +/- 0.24 0.017% * 0.1398% (0.31 0.02 0.02) = 0.000% HH2 TRP 87 - HB2 PHE 59 18.14 +/- 0.65 0.000% * 0.2383% (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 = 6.65: HB2 ASP- 62 - HA PHE 59 3.30 +/- 0.23 99.886% * 97.0773% (0.99 1.00 1.50 6.65) = 99.998% kept T QB ASP- 113 - HA PHE 59 11.17 +/- 0.46 0.076% * 2.2871% (0.18 10.00 0.02 0.02) = 0.002% HB2 PRO 52 - HA PHE 59 12.45 +/- 0.68 0.038% * 0.6357% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.03 A, kept. Peak 2725 (2.48, 4.35, 60.90 ppm): 5 chemical-shift based assignments, quality = 0.175, support = 2.96, residual support = 6.65: HB3 ASP- 62 - HA PHE 59 2.40 +/- 0.63 99.752% * 85.4423% (0.18 1.00 2.96 6.65) = 99.996% kept HG3 GLN 116 - HA PHE 59 8.49 +/- 0.72 0.240% * 1.1256% (0.34 1.00 0.02 0.02) = 0.003% T HB3 TRP 87 - HA PHE 59 17.16 +/- 0.36 0.002% * 9.1744% (0.28 10.00 0.02 0.02) = 0.000% HG3 MET 96 - HA PHE 59 14.53 +/- 0.41 0.005% * 1.7360% (0.53 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HA PHE 59 26.19 +/- 1.92 0.000% * 2.5217% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.01 A, kept. Peak 2726 (7.25, 4.35, 60.90 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 4.94, residual support = 56.4: O HN PHE 59 - HA PHE 59 2.74 +/- 0.02 96.468% * 75.7709% (1.00 4.97 56.40) = 98.960% kept QE PHE 59 - HA PHE 59 4.87 +/- 0.22 3.226% * 23.7896% (0.80 1.95 56.40) = 1.039% kept HN LYS+ 66 - HA PHE 59 7.48 +/- 0.28 0.242% * 0.0941% (0.31 0.02 0.02) = 0.000% HN HIS 122 - HA PHE 59 9.34 +/- 0.22 0.063% * 0.1850% (0.61 0.02 0.02) = 0.000% HH2 TRP 87 - HA PHE 59 19.45 +/- 0.68 0.001% * 0.1604% (0.53 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 2727 (8.20, 3.16, 39.73 ppm): 4 chemical-shift based assignments, quality = 0.606, support = 3.99, residual support = 19.0: HN PHE 60 - HB3 PHE 59 3.76 +/- 0.21 91.094% * 98.7518% (0.61 3.99 19.04) = 99.983% kept HN GLN 116 - HB3 PHE 59 5.97 +/- 0.55 7.402% * 0.1428% (0.18 0.02 0.02) = 0.012% HN THR 118 - HB3 PHE 59 7.60 +/- 0.41 1.500% * 0.3060% (0.38 0.02 10.81) = 0.005% HN GLU- 15 - HB3 PHE 59 20.86 +/- 0.51 0.003% * 0.7993% (0.98 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.16 A, kept. Peak 2729 (7.28, 3.92, 62.21 ppm): 4 chemical-shift based assignments, quality = 0.981, support = 3.86, residual support = 70.1: QD PHE 60 - HA PHE 60 2.94 +/- 0.25 79.098% * 91.3689% (1.00 3.92 71.23) = 97.793% kept QE PHE 59 - HA PHE 60 3.90 +/- 0.68 20.583% * 7.9178% (0.25 1.36 19.04) = 2.205% kept HN LYS+ 66 - HA PHE 60 7.52 +/- 0.23 0.318% * 0.3392% (0.73 0.02 0.02) = 0.001% HN LYS+ 81 - HA PHE 60 19.26 +/- 0.57 0.001% * 0.3741% (0.80 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.01 A, kept. Peak 2730 (8.20, 3.92, 62.21 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 4.94, residual support = 71.2: O HN PHE 60 - HA PHE 60 2.78 +/- 0.03 99.926% * 98.9878% (0.61 4.94 71.23) = 100.000% kept HN THR 118 - HA PHE 60 10.45 +/- 0.56 0.038% * 0.2482% (0.38 0.02 0.02) = 0.000% HN GLN 116 - HA PHE 60 10.65 +/- 0.41 0.033% * 0.1158% (0.18 0.02 0.02) = 0.000% HN GLU- 15 - HA PHE 60 16.23 +/- 0.58 0.003% * 0.6482% (0.98 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 2731 (7.73, 3.92, 62.21 ppm): 7 chemical-shift based assignments, quality = 0.835, support = 4.87, residual support = 41.1: O HN ALA 61 - HA PHE 60 3.64 +/- 0.00 99.913% * 98.3077% (0.84 4.87 41.09) = 100.000% kept HN ALA 91 - HA PHE 60 15.54 +/- 0.54 0.017% * 0.4332% (0.90 0.02 0.02) = 0.000% HD1 TRP 87 - HA PHE 60 13.98 +/- 0.37 0.032% * 0.2166% (0.45 0.02 0.02) = 0.000% HE3 TRP 87 - HA PHE 60 15.02 +/- 0.31 0.020% * 0.2541% (0.53 0.02 0.02) = 0.000% HN TRP 27 - HA PHE 60 17.86 +/- 0.46 0.007% * 0.4788% (0.99 0.02 0.02) = 0.000% HN THR 39 - HA PHE 60 17.59 +/- 0.32 0.008% * 0.2351% (0.49 0.02 0.02) = 0.000% HN GLU- 36 - HA PHE 60 20.44 +/- 0.33 0.003% * 0.0745% (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 = 0.746, residual support = 0.743: HA ALA 57 - HB2 PHE 60 3.21 +/- 0.30 97.234% * 42.7977% (0.15 0.75 0.75) = 99.515% kept HA ASP- 44 - HB2 PHE 60 6.20 +/- 0.41 2.709% * 7.3803% (1.00 0.02 3.12) = 0.478% HB THR 77 - HB2 PHE 60 14.15 +/- 0.45 0.016% * 7.2502% (0.98 0.02 0.02) = 0.003% HA1 GLY 51 - HB2 PHE 60 13.47 +/- 0.51 0.019% * 2.7761% (0.38 0.02 0.02) = 0.001% HA ILE 103 - HB2 PHE 60 16.33 +/- 0.57 0.007% * 6.8280% (0.92 0.02 0.02) = 0.001% HA SER 85 - HB2 PHE 60 18.82 +/- 0.76 0.003% * 7.2502% (0.98 0.02 0.02) = 0.001% HA GLU- 79 - HB2 PHE 60 17.79 +/- 0.59 0.004% * 4.1877% (0.57 0.02 0.02) = 0.000% HA THR 39 - HB2 PHE 60 19.14 +/- 0.45 0.003% * 3.6004% (0.49 0.02 0.02) = 0.000% HA GLU- 14 - HB2 PHE 60 18.93 +/- 0.72 0.003% * 3.0409% (0.41 0.02 0.02) = 0.000% HA ASP- 86 - HB2 PHE 60 19.93 +/- 0.52 0.002% * 3.6004% (0.49 0.02 0.02) = 0.000% HA MET 11 - HB2 PHE 60 27.71 +/- 1.21 0.000% * 7.3967% (1.00 0.02 0.02) = 0.000% HA ALA 12 - HB2 PHE 60 25.09 +/- 0.79 0.000% * 3.8916% (0.53 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.01 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 = 71.2: O QD PHE 60 - HB2 PHE 60 2.30 +/- 0.03 99.949% * 98.8203% (0.76 3.76 71.23) = 100.000% kept HN LYS+ 66 - HB2 PHE 60 9.44 +/- 0.19 0.021% * 0.1911% (0.28 0.02 0.02) = 0.000% QD PHE 55 - HB2 PHE 60 9.12 +/- 0.58 0.028% * 0.1360% (0.20 0.02 0.02) = 0.000% HE3 TRP 27 - HB2 PHE 60 14.27 +/- 0.49 0.002% * 0.1714% (0.25 0.02 0.02) = 0.000% HN LYS+ 81 - HB2 PHE 60 18.50 +/- 0.57 0.000% * 0.6812% (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 = 4.86, residual support = 41.1: HN ALA 61 - HB2 PHE 60 2.70 +/- 0.16 99.985% * 95.7059% (0.38 4.86 41.09) = 100.000% kept HD1 TRP 87 - HB2 PHE 60 14.33 +/- 0.50 0.005% * 0.9415% (0.90 0.02 0.02) = 0.000% HN ALA 91 - HB2 PHE 60 14.53 +/- 0.51 0.004% * 0.4706% (0.45 0.02 0.02) = 0.000% HN TRP 27 - HB2 PHE 60 18.29 +/- 0.49 0.001% * 0.8406% (0.80 0.02 0.02) = 0.000% HN THR 39 - HB2 PHE 60 20.09 +/- 0.39 0.001% * 0.9690% (0.92 0.02 0.02) = 0.000% HE3 TRP 87 - HB2 PHE 60 16.16 +/- 0.51 0.002% * 0.1620% (0.15 0.02 0.02) = 0.000% HN LYS+ 102 - HB2 PHE 60 19.66 +/- 0.83 0.001% * 0.3581% (0.34 0.02 0.02) = 0.000% HN GLU- 36 - HB2 PHE 60 22.54 +/- 0.36 0.000% * 0.5523% (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 = 4.8, residual support = 71.2: O HN PHE 60 - HB2 PHE 60 1.93 +/- 0.06 99.996% * 98.9592% (0.61 4.80 71.23) = 100.000% kept HN THR 118 - HB2 PHE 60 12.05 +/- 0.52 0.002% * 0.2552% (0.38 0.02 0.02) = 0.000% HN GLN 116 - HB2 PHE 60 11.34 +/- 0.47 0.002% * 0.1191% (0.18 0.02 0.02) = 0.000% HN GLU- 15 - HB2 PHE 60 17.25 +/- 0.57 0.000% * 0.6665% (0.98 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 2736 (0.58, 3.92, 62.21 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 2.42, residual support = 9.42: T QD1 LEU 63 - HA PHE 60 2.57 +/- 0.57 91.046% * 98.2281% (1.00 10.00 2.42 9.42) = 99.994% kept QD2 LEU 63 - HA PHE 60 4.55 +/- 0.50 8.530% * 0.0556% (0.57 1.00 0.02 9.42) = 0.005% QD2 LEU 115 - HA PHE 60 6.88 +/- 0.65 0.371% * 0.0820% (0.84 1.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HA PHE 60 10.56 +/- 0.35 0.029% * 0.9823% (1.00 10.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HA PHE 60 12.03 +/- 0.73 0.014% * 0.5561% (0.57 10.00 0.02 0.02) = 0.000% QD2 LEU 80 - HA PHE 60 14.59 +/- 0.74 0.004% * 0.0787% (0.80 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HA PHE 60 13.90 +/- 0.77 0.006% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 1 structures by 0.06 A, kept. Peak 2737 (1.35, 3.92, 62.21 ppm): 15 chemical-shift based assignments, quality = 0.923, support = 1.5, residual support = 9.42: T HB2 LEU 63 - HA PHE 60 2.76 +/- 0.44 88.523% * 98.8172% (0.92 10.00 1.50 9.42) = 99.982% kept HB3 ASP- 44 - HA PHE 60 4.11 +/- 0.34 11.230% * 0.1399% (0.98 1.00 0.02 3.12) = 0.018% HB3 PRO 93 - HA PHE 60 8.53 +/- 0.44 0.149% * 0.1238% (0.87 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA PHE 60 12.15 +/- 1.13 0.020% * 0.1377% (0.97 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA PHE 60 13.55 +/- 0.36 0.008% * 0.1280% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA PHE 60 14.50 +/- 0.51 0.006% * 0.1424% (1.00 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA PHE 60 11.11 +/- 0.47 0.027% * 0.0220% (0.15 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA PHE 60 12.59 +/- 0.53 0.013% * 0.0441% (0.31 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA PHE 60 14.42 +/- 0.44 0.006% * 0.0866% (0.61 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA PHE 60 16.10 +/- 1.06 0.003% * 0.1192% (0.84 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA PHE 60 13.23 +/- 0.34 0.010% * 0.0318% (0.22 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HA PHE 60 17.68 +/- 0.58 0.002% * 0.0980% (0.69 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA PHE 60 16.21 +/- 0.72 0.003% * 0.0487% (0.34 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA PHE 60 20.15 +/- 0.65 0.001% * 0.0250% (0.18 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA PHE 60 21.74 +/- 0.44 0.000% * 0.0356% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 2739 (0.77, 3.74, 54.57 ppm): 7 chemical-shift based assignments, quality = 0.341, support = 0.987, residual support = 3.46: T QG2 VAL 18 - HA ALA 61 2.76 +/- 0.24 99.727% * 93.9198% (0.34 10.00 0.99 3.46) = 99.999% kept T QG1 VAL 41 - HA ALA 61 12.85 +/- 0.47 0.010% * 4.2642% (0.76 10.00 0.02 0.02) = 0.000% QD2 LEU 73 - HA ALA 61 9.08 +/- 0.38 0.086% * 0.4840% (0.87 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HA ALA 61 9.61 +/- 0.25 0.062% * 0.3384% (0.61 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HA ALA 61 9.23 +/- 0.53 0.083% * 0.1391% (0.25 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HA ALA 61 10.86 +/- 0.41 0.029% * 0.3159% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 31 - HA ALA 61 17.38 +/- 0.85 0.002% * 0.5385% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.06 A, kept. Peak 2740 (0.42, 3.74, 54.57 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 2.61, residual support = 7.42: T QB ALA 64 - HA ALA 61 3.12 +/- 0.29 99.741% * 98.7496% (0.34 10.00 2.61 7.42) = 99.999% kept T QG1 VAL 75 - HA ALA 61 11.86 +/- 0.83 0.050% * 1.0865% (0.38 10.00 0.02 0.02) = 0.001% QD1 LEU 115 - HA ALA 61 9.07 +/- 0.66 0.209% * 0.1639% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.06 A, kept. Peak 2741 (6.47, 3.74, 54.57 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 0.75, residual support = 7.42: HN ALA 64 - HA ALA 61 3.60 +/- 0.12 100.000% *100.0000% (0.84 0.75 7.42) = 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 = 2.78, residual support = 18.0: O HN ALA 61 - HA ALA 61 2.81 +/- 0.03 99.992% * 92.7355% (0.38 2.78 18.05) = 100.000% kept HD1 TRP 87 - HA ALA 61 17.18 +/- 0.41 0.002% * 1.5927% (0.90 0.02 0.02) = 0.000% HN THR 39 - HA ALA 61 18.33 +/- 0.58 0.001% * 1.6394% (0.92 0.02 0.02) = 0.000% HN TRP 27 - HA ALA 61 18.35 +/- 0.43 0.001% * 1.4221% (0.80 0.02 0.02) = 0.000% HN ALA 91 - HA ALA 61 18.85 +/- 0.53 0.001% * 0.7962% (0.45 0.02 0.02) = 0.000% HN GLU- 36 - HA ALA 61 21.07 +/- 0.52 0.001% * 0.9344% (0.53 0.02 0.02) = 0.000% HN LYS+ 102 - HA ALA 61 20.07 +/- 1.00 0.001% * 0.6058% (0.34 0.02 0.02) = 0.000% HE3 TRP 87 - HA ALA 61 18.83 +/- 0.46 0.001% * 0.2740% (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 = 0.725, support = 3.85, residual support = 70.7: O QD PHE 60 - HB3 PHE 60 2.62 +/- 0.10 95.727% * 75.7835% (0.73 3.88 71.23) = 98.937% kept QE PHE 59 - HB3 PHE 60 5.05 +/- 0.94 3.336% * 23.3281% (0.65 1.34 19.04) = 1.061% kept HN PHE 59 - HB3 PHE 60 5.77 +/- 0.19 0.894% * 0.1496% (0.28 0.02 19.04) = 0.002% HN LYS+ 66 - HB3 PHE 60 9.53 +/- 0.25 0.042% * 0.5368% (1.00 0.02 0.02) = 0.000% HN LYS+ 81 - HB3 PHE 60 17.43 +/- 0.54 0.001% * 0.2019% (0.38 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 2744 (8.21, 2.97, 40.02 ppm): 2 chemical-shift based assignments, quality = 0.198, support = 4.94, residual support = 71.2: O HN PHE 60 - HB3 PHE 60 2.95 +/- 0.13 99.997% * 98.3189% (0.20 4.94 71.23) = 100.000% kept HN GLU- 15 - HB3 PHE 60 16.89 +/- 0.68 0.003% * 1.6811% (0.84 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.01 A, kept. Peak 2745 (7.75, 2.97, 40.02 ppm): 5 chemical-shift based assignments, quality = 0.901, support = 0.02, residual support = 0.02: HD1 TRP 87 - HB3 PHE 60 12.84 +/- 0.40 67.541% * 23.9067% (0.95 0.02 0.02) = 74.931% kept HN LYS+ 102 - HB3 PHE 60 18.10 +/- 0.86 8.815% * 20.2366% (0.80 0.02 0.02) = 8.278% kept HN THR 39 - HB3 PHE 60 18.73 +/- 0.48 7.102% * 23.3294% (0.92 0.02 0.02) = 7.689% kept HN TRP 27 - HB3 PHE 60 16.92 +/- 0.54 13.040% * 8.6206% (0.34 0.02 0.02) = 5.217% kept HN GLU- 36 - HB3 PHE 60 21.06 +/- 0.43 3.501% * 23.9067% (0.95 0.02 0.02) = 3.885% kept Distance limit 3.51 A violated in 20 structures by 8.52 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 2.16 +/- 0.12 99.991% * 55.2208% (0.33 1.00 2.00 4.99) = 99.999% kept T HA ASN 28 - QB ALA 84 11.88 +/- 0.22 0.004% * 14.9440% (0.89 10.00 0.02 0.02) = 0.001% T HA ALA 34 - QB ALA 84 17.65 +/- 0.31 0.000% * 12.3718% (0.74 10.00 0.02 0.02) = 0.000% HA ARG+ 54 - QB ALA 84 15.38 +/- 0.43 0.001% * 1.4042% (0.84 1.00 0.02 0.02) = 0.000% HA LEU 115 - QB ALA 84 15.79 +/- 0.35 0.001% * 1.4518% (0.87 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QB ALA 84 15.77 +/- 1.39 0.001% * 0.9165% (0.55 1.00 0.02 0.02) = 0.000% T HA ALA 124 - QB ALA 84 25.59 +/- 0.59 0.000% * 12.3718% (0.74 10.00 0.02 0.02) = 0.000% HA THR 26 - QB ALA 84 13.38 +/- 0.25 0.002% * 0.2498% (0.15 1.00 0.02 0.02) = 0.000% HA GLU- 114 - QB ALA 84 17.79 +/- 0.31 0.000% * 0.6655% (0.40 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QB ALA 84 20.89 +/- 0.18 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 = 2.22, residual support = 19.6: HA SER 85 - QB ALA 84 3.75 +/- 0.04 54.532% * 37.5274% (0.15 1.00 2.33 20.75) = 94.298% kept HA ASP- 86 - QB ALA 84 6.44 +/- 0.07 2.112% * 51.2813% (0.84 1.00 0.57 0.02) = 4.991% kept HB THR 77 - QB ALA 84 3.99 +/- 0.52 41.588% * 0.3223% (0.15 1.00 0.02 0.02) = 0.618% T HA ASP- 44 - QB ALA 84 9.01 +/- 0.37 0.282% * 4.1340% (0.19 10.00 0.02 0.02) = 0.054% HA TRP 87 - QB ALA 84 6.85 +/- 0.13 1.477% * 0.5808% (0.27 1.00 0.02 0.02) = 0.040% HA LEU 104 - QB ALA 84 16.92 +/- 0.38 0.007% * 2.0160% (0.93 1.00 0.02 0.02) = 0.001% HA GLU- 14 - QB ALA 84 22.28 +/- 0.87 0.001% * 1.9283% (0.89 1.00 0.02 0.02) = 0.000% HA ALA 12 - QB ALA 84 26.55 +/- 0.88 0.000% * 1.7448% (0.81 1.00 0.02 0.02) = 0.000% HA MET 11 - QB ALA 84 28.07 +/- 1.78 0.000% * 0.4651% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 3 structures by 0.56 A, kept. Peak 2748 (7.60, 1.35, 18.25 ppm): 7 chemical-shift based assignments, quality = 0.298, support = 4.23, residual support = 18.2: O HN ALA 84 - QB ALA 84 2.01 +/- 0.04 99.966% * 94.7820% (0.30 4.23 18.18) = 100.000% kept HZ2 TRP 87 - QB ALA 84 8.24 +/- 0.20 0.021% * 1.0541% (0.70 0.02 0.02) = 0.000% HD21 ASN 28 - QB ALA 84 9.72 +/- 0.28 0.008% * 1.3019% (0.87 0.02 0.02) = 0.000% HN ILE 56 - QB ALA 84 14.32 +/- 0.36 0.001% * 0.9972% (0.66 0.02 0.02) = 0.000% QE PHE 60 - QB ALA 84 11.81 +/- 0.45 0.003% * 0.2542% (0.17 0.02 0.02) = 0.000% HN LEU 63 - QB ALA 84 16.41 +/- 0.39 0.000% * 1.1624% (0.77 0.02 0.02) = 0.000% HN LYS+ 111 - QB ALA 84 14.01 +/- 0.33 0.001% * 0.4481% (0.30 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 2.60 +/- 0.13 99.283% * 98.8043% (0.77 3.87 20.75) = 99.999% kept HN LEU 80 - QB ALA 84 5.99 +/- 0.32 0.702% * 0.1969% (0.30 0.02 0.02) = 0.001% HN GLN 32 - QB ALA 84 14.82 +/- 0.22 0.003% * 0.6381% (0.97 0.02 0.02) = 0.000% HN CYS 53 - QB ALA 84 12.00 +/- 0.36 0.010% * 0.0984% (0.15 0.02 0.02) = 0.000% HN ALA 34 - QB ALA 84 16.25 +/- 0.29 0.002% * 0.2623% (0.40 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 2751 (7.46, 1.48, 18.41 ppm): 3 chemical-shift based assignments, quality = 0.924, support = 0.02, residual support = 26.1: HN LEU 123 - QB ALA 120 4.09 +/- 0.19 94.136% * 42.6516% (0.94 0.02 27.08) = 96.327% kept HN ALA 124 - QB ALA 120 6.53 +/- 0.23 5.855% * 26.1005% (0.57 0.02 0.02) = 3.666% kept HE21 GLN 17 - QB ALA 120 19.50 +/- 1.03 0.009% * 31.2479% (0.69 0.02 0.02) = 0.007% Distance limit 2.70 A violated in 20 structures by 1.35 A, eliminated. Peak unassigned. Peak 2752 (4.25, 1.48, 18.41 ppm): 7 chemical-shift based assignments, quality = 0.536, support = 1.8, residual support = 5.82: T HA SER 117 - QB ALA 120 2.75 +/- 0.17 99.984% * 99.0097% (0.54 10.00 1.80 5.82) = 100.000% kept HA ALA 57 - QB ALA 120 14.00 +/- 0.37 0.006% * 0.1841% (0.89 1.00 0.02 0.02) = 0.000% HA THR 39 - QB ALA 120 16.00 +/- 0.58 0.003% * 0.1102% (0.54 1.00 0.02 0.02) = 0.000% HA ILE 103 - QB ALA 120 13.96 +/- 0.32 0.006% * 0.0341% (0.17 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QB ALA 120 20.43 +/- 0.52 0.001% * 0.1337% (0.65 1.00 0.02 0.02) = 0.000% T HB THR 26 - QB ALA 120 25.60 +/- 0.46 0.000% * 0.4334% (0.21 10.00 0.02 0.02) = 0.000% HA GLU- 79 - QB ALA 120 26.26 +/- 0.52 0.000% * 0.0948% (0.46 1.00 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 2753 (7.73, 1.43, 17.92 ppm): 12 chemical-shift based assignments, quality = 0.965, support = 4.04, residual support = 18.0: O HN ALA 61 - QB ALA 61 1.98 +/- 0.05 99.978% * 96.8746% (0.97 4.04 18.05) = 100.000% kept HN ALA 91 - QB ALA 110 9.15 +/- 0.58 0.011% * 0.3648% (0.73 0.02 0.02) = 0.000% HN ALA 61 - QB ALA 110 9.88 +/- 0.34 0.007% * 0.3552% (0.71 0.02 0.02) = 0.000% HE3 TRP 87 - QB ALA 110 14.39 +/- 0.34 0.001% * 0.2673% (0.54 0.02 0.02) = 0.000% HN ALA 91 - QB ALA 61 16.03 +/- 0.44 0.000% * 0.4930% (0.99 0.02 0.02) = 0.000% HN TRP 27 - QB ALA 61 16.75 +/- 0.42 0.000% * 0.4461% (0.90 0.02 0.02) = 0.000% HD1 TRP 87 - QB ALA 110 13.20 +/- 0.35 0.001% * 0.1023% (0.21 0.02 0.02) = 0.000% HE3 TRP 87 - QB ALA 61 17.09 +/- 0.34 0.000% * 0.3612% (0.73 0.02 0.02) = 0.000% HD1 TRP 87 - QB ALA 61 15.51 +/- 0.34 0.000% * 0.1383% (0.28 0.02 0.02) = 0.000% HN THR 39 - QB ALA 61 17.30 +/- 0.49 0.000% * 0.1535% (0.31 0.02 0.02) = 0.000% HN TRP 27 - QB ALA 110 20.18 +/- 0.33 0.000% * 0.3301% (0.66 0.02 0.02) = 0.000% HN THR 39 - QB ALA 110 22.89 +/- 0.32 0.000% * 0.1136% (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 2.68 +/- 0.06 99.716% * 97.0568% (0.87 2.12 9.58) = 99.999% kept HN PHE 45 - QB ALA 110 8.33 +/- 0.27 0.113% * 0.6828% (0.65 0.02 0.02) = 0.001% HN PHE 45 - QB ALA 61 9.29 +/- 0.27 0.059% * 0.5053% (0.48 0.02 0.02) = 0.000% HN ASP- 44 - QB ALA 61 8.78 +/- 0.32 0.083% * 0.2172% (0.21 0.02 0.02) = 0.000% HN ALA 110 - QB ALA 61 12.07 +/- 0.28 0.012% * 0.6775% (0.64 0.02 0.02) = 0.000% HN ASP- 44 - QB ALA 110 11.60 +/- 0.30 0.015% * 0.2935% (0.28 0.02 0.02) = 0.000% HN GLU- 25 - QB ALA 61 19.57 +/- 0.40 0.001% * 0.2411% (0.23 0.02 0.02) = 0.000% HN GLU- 25 - QB ALA 110 22.29 +/- 0.37 0.000% * 0.3258% (0.31 0.02 0.02) = 0.000% Distance limit 3.07 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 = 0.983, support = 2.75, residual support = 8.08: HN ASP- 62 - QB ALA 61 2.88 +/- 0.16 83.668% * 85.1275% (1.00 2.79 8.25) = 97.848% kept HN PHE 55 - QB ALA 110 4.14 +/- 0.66 13.235% * 11.7413% (0.33 1.16 0.49) = 2.135% kept HN ARG+ 54 - QB ALA 110 5.09 +/- 0.31 2.932% * 0.3928% (0.64 0.02 0.02) = 0.016% HN ARG+ 54 - QB ALA 61 9.77 +/- 0.36 0.058% * 0.5308% (0.87 0.02 0.02) = 0.000% HN PHE 55 - QB ALA 61 9.47 +/- 0.36 0.070% * 0.2744% (0.45 0.02 0.02) = 0.000% HN ASP- 62 - QB ALA 110 10.72 +/- 0.37 0.033% * 0.4518% (0.74 0.02 0.02) = 0.000% HN LEU 31 - QB ALA 61 16.36 +/- 0.44 0.003% * 0.5998% (0.98 0.02 0.02) = 0.000% HN LEU 31 - QB ALA 110 20.56 +/- 0.26 0.001% * 0.4439% (0.73 0.02 0.02) = 0.000% HN LYS+ 38 - QB ALA 61 19.29 +/- 0.46 0.001% * 0.2516% (0.41 0.02 0.02) = 0.000% HN LYS+ 38 - QB ALA 110 24.43 +/- 0.30 0.000% * 0.1862% (0.30 0.02 0.02) = 0.000% Distance limit 3.10 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 = 0.854, support = 0.02, residual support = 0.02: HA LEU 104 - HB2 ASP- 62 18.10 +/- 1.20 42.962% * 28.1529% (1.00 0.02 0.02) = 52.918% kept HA GLU- 14 - HB2 ASP- 62 19.04 +/- 0.39 31.418% * 21.5631% (0.76 0.02 0.02) = 29.641% kept HA TRP 87 - HB2 ASP- 62 21.88 +/- 0.52 13.436% * 12.6499% (0.45 0.02 0.02) = 7.436% kept HA ALA 12 - HB2 ASP- 62 24.77 +/- 0.93 6.615% * 18.2527% (0.65 0.02 0.02) = 5.283% kept HA ASP- 86 - HB2 ASP- 62 25.33 +/- 0.59 5.569% * 19.3814% (0.69 0.02 0.02) = 4.722% kept Distance limit 3.35 A violated in 20 structures by 12.29 A, eliminated. Peak unassigned. Peak 2757 (4.32, 2.45, 41.28 ppm): 5 chemical-shift based assignments, quality = 0.785, support = 0.02, residual support = 0.02: HA LEU 104 - HB3 ASP- 62 17.67 +/- 0.72 44.150% * 10.2586% (0.98 1.00 0.02 0.02) = 37.021% kept T HA ASP- 86 - HB3 ASP- 62 24.48 +/- 0.71 6.198% * 70.6236% (0.67 10.00 0.02 0.02) = 35.778% kept HA GLU- 14 - HB3 ASP- 62 19.06 +/- 0.45 28.309% * 7.8573% (0.75 1.00 0.02 0.02) = 18.182% kept HA TRP 87 - HB3 ASP- 62 21.03 +/- 0.75 15.480% * 4.6095% (0.44 1.00 0.02 0.02) = 5.832% kept HA ALA 12 - HB3 ASP- 62 24.80 +/- 0.91 5.863% * 6.6511% (0.63 1.00 0.02 0.02) = 3.188% kept Distance limit 3.10 A violated in 20 structures by 12.29 A, eliminated. Peak unassigned. Peak 2758 (6.93, 4.22, 57.45 ppm): 1 chemical-shift based assignment, quality = 0.154, support = 0.75, residual support = 3.21: HN LYS+ 65 - HA ASP- 62 3.34 +/- 0.16 100.000% *100.0000% (0.15 0.75 3.21) = 100.000% kept Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 2759 (7.86, 4.22, 57.45 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 3.84, residual support = 41.0: O HN ASP- 62 - HA ASP- 62 2.79 +/- 0.02 99.986% * 98.6052% (1.00 3.84 41.02) = 100.000% kept HN ARG+ 54 - HA ASP- 62 14.69 +/- 0.52 0.005% * 0.4469% (0.87 0.02 0.02) = 0.000% HN PHE 55 - HA ASP- 62 13.48 +/- 0.60 0.008% * 0.2310% (0.45 0.02 0.02) = 0.000% HN LEU 31 - HA ASP- 62 20.76 +/- 0.43 0.001% * 0.5051% (0.98 0.02 0.02) = 0.000% HN LYS+ 38 - HA ASP- 62 22.11 +/- 0.48 0.000% * 0.2118% (0.41 0.02 0.02) = 0.000% Distance limit 3.19 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 = 5.26, residual support = 42.6: HN LEU 63 - HB2 ASP- 62 3.36 +/- 0.47 99.787% * 98.7171% (0.97 5.26 42.58) = 99.999% kept HN ILE 56 - HB2 ASP- 62 10.43 +/- 0.51 0.170% * 0.3489% (0.90 0.02 0.02) = 0.001% HN LYS+ 111 - HB2 ASP- 62 12.94 +/- 0.53 0.039% * 0.2047% (0.53 0.02 0.02) = 0.000% HZ2 TRP 87 - HB2 ASP- 62 20.63 +/- 1.00 0.002% * 0.1894% (0.49 0.02 0.02) = 0.000% HN ALA 84 - HB2 ASP- 62 22.84 +/- 0.51 0.001% * 0.2047% (0.53 0.02 0.02) = 0.000% HD21 ASN 28 - HB2 ASP- 62 24.91 +/- 0.77 0.001% * 0.2672% (0.69 0.02 0.02) = 0.000% HE21 GLN 32 - HB2 ASP- 62 28.09 +/- 1.03 0.000% * 0.0681% (0.18 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.06 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 2.88 +/- 0.48 99.987% * 98.1823% (0.69 3.84 41.02) = 100.000% kept HN ARG+ 54 - HB2 ASP- 62 13.66 +/- 0.72 0.011% * 0.7192% (0.97 0.02 0.02) = 0.000% HN LYS+ 38 - HB2 ASP- 62 22.85 +/- 0.83 0.001% * 0.6464% (0.87 0.02 0.02) = 0.000% HN LEU 31 - HB2 ASP- 62 21.57 +/- 0.62 0.001% * 0.4520% (0.61 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.17 A, kept. Peak 2762 (7.60, 2.45, 41.28 ppm): 7 chemical-shift based assignments, quality = 0.946, support = 5.26, residual support = 42.6: HN LEU 63 - HB3 ASP- 62 2.76 +/- 0.45 99.905% * 98.7171% (0.95 5.26 42.58) = 100.000% kept HN ILE 56 - HB3 ASP- 62 9.71 +/- 0.50 0.075% * 0.3489% (0.88 0.02 0.02) = 0.000% HN LYS+ 111 - HB3 ASP- 62 12.23 +/- 0.58 0.018% * 0.2047% (0.52 0.02 0.02) = 0.000% HZ2 TRP 87 - HB3 ASP- 62 19.87 +/- 0.90 0.001% * 0.1894% (0.48 0.02 0.02) = 0.000% HN ALA 84 - HB3 ASP- 62 21.96 +/- 0.65 0.001% * 0.2047% (0.52 0.02 0.02) = 0.000% HD21 ASN 28 - HB3 ASP- 62 24.20 +/- 0.81 0.000% * 0.2672% (0.67 0.02 0.02) = 0.000% HE21 GLN 32 - HB3 ASP- 62 27.64 +/- 0.99 0.000% * 0.0681% (0.17 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.03 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 2.32 +/- 0.20 99.989% * 98.6052% (0.98 3.84 41.02) = 100.000% kept HN PHE 55 - HB3 ASP- 62 11.50 +/- 0.71 0.007% * 0.2310% (0.44 0.02 0.02) = 0.000% HN ARG+ 54 - HB3 ASP- 62 13.01 +/- 0.64 0.003% * 0.4469% (0.85 0.02 0.02) = 0.000% HN LEU 31 - HB3 ASP- 62 21.01 +/- 0.71 0.000% * 0.5051% (0.96 0.02 0.02) = 0.000% HN LYS+ 38 - HB3 ASP- 62 22.58 +/- 0.64 0.000% * 0.2118% (0.40 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 2764 (1.82, 3.50, 57.67 ppm): 9 chemical-shift based assignments, quality = 0.991, support = 2.34, residual support = 6.13: QB LYS+ 66 - HA LEU 63 2.76 +/- 0.31 97.316% * 52.4509% (1.00 2.32 6.23) = 98.038% kept QB LYS+ 65 - HA LEU 63 5.49 +/- 0.26 2.254% * 45.2786% (0.57 3.54 1.16) = 1.960% kept HG LEU 123 - HA LEU 63 7.47 +/- 0.88 0.386% * 0.2559% (0.57 0.02 0.02) = 0.002% HB VAL 41 - HA LEU 63 12.50 +/- 0.46 0.014% * 0.4275% (0.95 0.02 0.02) = 0.000% HB2 LEU 71 - HA LEU 63 12.13 +/- 0.48 0.017% * 0.2378% (0.53 0.02 0.02) = 0.000% HG2 PRO 93 - HA LEU 63 14.87 +/- 0.51 0.005% * 0.4053% (0.90 0.02 0.02) = 0.000% HG12 ILE 103 - HA LEU 63 15.03 +/- 0.84 0.005% * 0.3775% (0.84 0.02 0.02) = 0.000% QB LYS+ 102 - HA LEU 63 15.89 +/- 0.82 0.003% * 0.3105% (0.69 0.02 0.02) = 0.000% HB3 PRO 52 - HA LEU 63 18.53 +/- 0.64 0.001% * 0.2559% (0.57 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.01 A, kept. Peak 2765 (7.29, 3.50, 57.67 ppm): 4 chemical-shift based assignments, quality = 0.519, support = 1.59, residual support = 6.13: HN LYS+ 66 - HA LEU 63 3.62 +/- 0.17 84.900% * 85.8412% (0.53 1.61 6.23) = 98.114% kept QE PHE 59 - HA LEU 63 5.38 +/- 0.78 13.271% * 10.2857% (0.14 0.75 1.24) = 1.838% kept QD PHE 60 - HA LEU 63 6.92 +/- 0.34 1.828% * 1.9559% (0.97 0.02 9.42) = 0.048% HN LYS+ 81 - HA LEU 63 23.93 +/- 0.57 0.001% * 1.9172% (0.95 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.06 A, kept. Peak 2766 (7.59, 3.50, 57.67 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 7.54, residual support = 244.9: O HN LEU 63 - HA LEU 63 2.74 +/- 0.02 99.982% * 99.0656% (1.00 7.54 244.87) = 100.000% kept HN ILE 56 - HA LEU 63 12.91 +/- 0.42 0.009% * 0.2611% (0.99 0.02 0.02) = 0.000% HN LYS+ 111 - HA LEU 63 13.73 +/- 0.44 0.007% * 0.1913% (0.73 0.02 0.02) = 0.000% HZ2 TRP 87 - HA LEU 63 17.54 +/- 0.74 0.002% * 0.0813% (0.31 0.02 0.02) = 0.000% HN ALA 84 - HA LEU 63 21.16 +/- 0.43 0.000% * 0.1913% (0.73 0.02 0.02) = 0.000% HD21 ASN 28 - HA LEU 63 22.04 +/- 0.71 0.000% * 0.1282% (0.49 0.02 0.02) = 0.000% HE21 GLN 32 - HA LEU 63 24.32 +/- 0.90 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 = 9.42: T HA PHE 60 - HB2 LEU 63 2.76 +/- 0.44 99.538% * 98.4768% (0.49 10.00 1.50 9.42) = 100.000% kept HA LYS+ 65 - HB2 LEU 63 7.73 +/- 0.20 0.277% * 0.0472% (0.18 1.00 0.02 1.16) = 0.000% HA ALA 120 - HB2 LEU 63 10.29 +/- 0.81 0.077% * 0.1419% (0.53 1.00 0.02 0.02) = 0.000% QB SER 117 - HB2 LEU 63 11.47 +/- 0.75 0.038% * 0.2644% (0.98 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HB2 LEU 63 11.77 +/- 0.63 0.030% * 0.2490% (0.92 1.00 0.02 0.02) = 0.000% HB THR 94 - HB2 LEU 63 12.40 +/- 0.27 0.017% * 0.2340% (0.87 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 LEU 63 12.16 +/- 0.51 0.021% * 0.0601% (0.22 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 LEU 63 18.16 +/- 0.49 0.002% * 0.2603% (0.97 1.00 0.02 0.02) = 0.000% QB SER 48 - HB2 LEU 63 18.21 +/- 0.40 0.002% * 0.2062% (0.76 1.00 0.02 0.02) = 0.000% QB SER 85 - HB2 LEU 63 19.87 +/- 0.46 0.001% * 0.0601% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.97 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 = 6.8, residual support = 53.9: HN ALA 64 - HB2 LEU 63 2.84 +/- 0.23 100.000% *100.0000% (0.57 6.80 53.90) = 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 = 2.68, residual support = 19.7: QE PHE 72 - HB2 LEU 63 2.93 +/- 0.70 99.982% * 99.3561% (0.99 2.68 19.72) = 100.000% kept HN ALA 47 - HB2 LEU 63 14.05 +/- 0.39 0.015% * 0.3359% (0.45 0.02 0.02) = 0.000% HD22 ASN 28 - HB2 LEU 63 18.82 +/- 0.92 0.002% * 0.3080% (0.41 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.01 A, kept. Peak 2770 (7.59, 1.34, 41.55 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 8.02, residual support = 244.9: O HN LEU 63 - HB2 LEU 63 2.15 +/- 0.13 99.990% * 99.1214% (1.00 8.02 244.87) = 100.000% kept HN ILE 56 - HB2 LEU 63 11.17 +/- 0.57 0.005% * 0.2455% (0.99 0.02 0.02) = 0.000% HN LYS+ 111 - HB2 LEU 63 12.35 +/- 0.61 0.003% * 0.1798% (0.73 0.02 0.02) = 0.000% HZ2 TRP 87 - HB2 LEU 63 15.48 +/- 0.87 0.001% * 0.0764% (0.31 0.02 0.02) = 0.000% HN ALA 84 - HB2 LEU 63 18.47 +/- 0.55 0.000% * 0.1798% (0.73 0.02 0.02) = 0.000% HD21 ASN 28 - HB2 LEU 63 19.88 +/- 0.92 0.000% * 0.1206% (0.49 0.02 0.02) = 0.000% HE21 GLN 32 - HB2 LEU 63 23.17 +/- 1.07 0.000% * 0.0764% (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 = 42.6: HN ASP- 62 - HB2 LEU 63 4.39 +/- 0.11 99.728% * 98.5503% (0.76 4.54 42.58) = 99.999% kept HN PHE 55 - HB2 LEU 63 13.34 +/- 0.64 0.132% * 0.5090% (0.90 0.02 0.02) = 0.001% HN ARG+ 54 - HB2 LEU 63 14.30 +/- 0.58 0.086% * 0.2333% (0.41 0.02 0.02) = 0.000% HN LEU 31 - HB2 LEU 63 16.53 +/- 0.79 0.037% * 0.4741% (0.84 0.02 0.02) = 0.000% HN ALA 88 - HB2 LEU 63 18.94 +/- 0.36 0.016% * 0.2333% (0.41 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.33 A, kept. Peak 2772 (6.48, 0.88, 41.55 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 6.79, residual support = 53.9: HN ALA 64 - HB3 LEU 63 3.26 +/- 0.47 100.000% *100.0000% (0.57 6.79 53.90) = 100.000% kept Distance limit 3.94 A violated in 0 structures by 0.04 A, kept. Peak 2773 (6.72, 0.88, 41.55 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 3.22, residual support = 19.7: T HZ PHE 72 - HB3 LEU 63 3.14 +/- 0.94 99.968% * 99.9822% (0.87 10.00 3.22 19.72) = 100.000% kept HZ2 TRP 27 - HB3 LEU 63 13.76 +/- 0.82 0.032% * 0.0178% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.11 A, kept. Peak 2774 (7.59, 0.88, 41.55 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 7.61, residual support = 244.9: O HN LEU 63 - HB3 LEU 63 3.41 +/- 0.10 99.910% * 99.0745% (1.00 7.61 244.87) = 100.000% kept HN ILE 56 - HB3 LEU 63 12.75 +/- 0.58 0.037% * 0.2586% (0.99 0.02 0.02) = 0.000% HN LYS+ 111 - HB3 LEU 63 13.31 +/- 0.69 0.030% * 0.1894% (0.73 0.02 0.02) = 0.000% HZ2 TRP 87 - HB3 LEU 63 15.09 +/- 0.94 0.015% * 0.0805% (0.31 0.02 0.02) = 0.000% HN ALA 84 - HB3 LEU 63 18.80 +/- 0.67 0.004% * 0.1894% (0.73 0.02 0.02) = 0.000% HD21 ASN 28 - HB3 LEU 63 19.58 +/- 1.08 0.003% * 0.1270% (0.49 0.02 0.02) = 0.000% HE21 GLN 32 - HB3 LEU 63 22.25 +/- 1.29 0.001% * 0.0805% (0.31 0.02 0.02) = 0.000% Distance limit 3.52 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 = 7.61, residual support = 244.9: HN LEU 63 - HG LEU 63 3.07 +/- 0.55 99.347% * 98.9495% (0.76 7.61 244.87) = 99.999% kept QE PHE 60 - HG LEU 63 8.01 +/- 0.62 0.552% * 0.0673% (0.20 0.02 9.42) = 0.000% HN ILE 56 - HG LEU 63 11.33 +/- 0.94 0.047% * 0.2201% (0.65 0.02 0.02) = 0.000% HN LYS+ 111 - HG LEU 63 11.58 +/- 0.94 0.042% * 0.0946% (0.28 0.02 0.02) = 0.000% HZ2 TRP 87 - HG LEU 63 16.10 +/- 0.74 0.008% * 0.2600% (0.76 0.02 0.02) = 0.000% HD21 ASN 28 - HG LEU 63 21.01 +/- 0.78 0.002% * 0.3140% (0.92 0.02 0.02) = 0.000% HN ALA 84 - HG LEU 63 19.40 +/- 0.52 0.002% * 0.0946% (0.28 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 2 structures by 0.10 A, kept. Peak 2776 (3.94, 0.58, 26.34 ppm): 30 chemical-shift based assignments, quality = 0.135, support = 2.42, residual support = 9.42: T HA PHE 60 - QD1 LEU 63 2.57 +/- 0.57 98.430% * 88.3934% (0.14 10.00 2.42 9.42) = 99.993% kept HA ALA 120 - QD1 LEU 63 8.20 +/- 0.47 0.221% * 0.6178% (0.95 1.00 0.02 0.02) = 0.002% HA LYS+ 121 - QD1 LEU 63 8.63 +/- 0.49 0.182% * 0.6029% (0.92 1.00 0.02 0.02) = 0.001% QB SER 117 - QD1 LEU 63 8.12 +/- 0.48 0.214% * 0.3962% (0.61 1.00 0.02 0.02) = 0.001% HA LYS+ 121 - QD1 LEU 104 7.11 +/- 0.66 0.433% * 0.1476% (0.23 1.00 0.02 0.02) = 0.001% HB THR 94 - QD1 LEU 63 8.96 +/- 0.22 0.099% * 0.6303% (0.97 1.00 0.02 0.02) = 0.001% HA LYS+ 65 - QD1 LEU 63 8.54 +/- 0.28 0.128% * 0.3698% (0.57 1.00 0.02 1.16) = 0.001% T HA PHE 60 - QD1 LEU 73 10.56 +/- 0.35 0.039% * 0.8839% (0.14 10.00 0.02 0.02) = 0.000% HB THR 94 - QD1 LEU 73 11.43 +/- 0.43 0.026% * 0.6303% (0.97 1.00 0.02 0.02) = 0.000% QB SER 85 - QD1 LEU 73 12.27 +/- 0.39 0.019% * 0.4225% (0.65 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QD1 LEU 63 12.02 +/- 0.53 0.017% * 0.4225% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 120 - QD1 LEU 104 10.23 +/- 0.57 0.044% * 0.1512% (0.23 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QD1 LEU 73 12.37 +/- 0.40 0.015% * 0.4225% (0.65 1.00 0.02 0.02) = 0.000% QB SER 117 - QD1 LEU 104 9.86 +/- 0.35 0.055% * 0.0970% (0.15 1.00 0.02 0.02) = 0.000% T HA PHE 60 - QD1 LEU 104 12.03 +/- 0.73 0.021% * 0.2164% (0.03 10.00 0.02 0.02) = 0.000% HA LYS+ 65 - QD1 LEU 73 12.83 +/- 0.34 0.012% * 0.3698% (0.57 1.00 0.02 0.02) = 0.000% QB SER 48 - QD1 LEU 73 15.25 +/- 0.28 0.004% * 0.6517% (1.00 1.00 0.02 0.02) = 0.000% QB SER 48 - QD1 LEU 63 15.05 +/- 0.39 0.004% * 0.6517% (1.00 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD1 LEU 63 15.08 +/- 0.46 0.004% * 0.5666% (0.87 1.00 0.02 0.02) = 0.000% QB SER 85 - QD1 LEU 63 15.42 +/- 0.32 0.004% * 0.4225% (0.65 1.00 0.02 0.02) = 0.000% HB THR 94 - QD1 LEU 104 14.26 +/- 0.72 0.009% * 0.1543% (0.24 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - QD1 LEU 73 17.10 +/- 0.63 0.002% * 0.6029% (0.92 1.00 0.02 0.02) = 0.000% HA ALA 120 - QD1 LEU 73 17.73 +/- 0.66 0.002% * 0.6178% (0.95 1.00 0.02 0.02) = 0.000% QB SER 117 - QD1 LEU 73 16.92 +/- 0.40 0.002% * 0.3962% (0.61 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - QD1 LEU 104 14.55 +/- 0.92 0.006% * 0.0905% (0.14 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD1 LEU 73 20.06 +/- 0.36 0.001% * 0.5666% (0.87 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QD1 LEU 104 16.27 +/- 0.82 0.003% * 0.1034% (0.16 1.00 0.02 0.02) = 0.000% QB SER 85 - QD1 LEU 104 17.46 +/- 0.68 0.003% * 0.1034% (0.16 1.00 0.02 0.02) = 0.000% QB SER 48 - QD1 LEU 104 21.79 +/- 0.77 0.001% * 0.1595% (0.24 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD1 LEU 104 23.68 +/- 0.65 0.000% * 0.1387% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.01 A, kept. Peak 2777 (6.37, 0.58, 26.34 ppm): 6 chemical-shift based assignments, quality = 0.487, support = 2.67, residual support = 13.9: T HZ3 TRP 27 - QD1 LEU 73 1.91 +/- 0.15 99.938% * 98.4449% (0.49 10.00 2.67 13.89) = 100.000% kept T HZ3 TRP 27 - QD1 LEU 63 9.58 +/- 0.46 0.008% * 0.9844% (0.49 10.00 0.02 0.02) = 0.000% HZ PHE 45 - QD1 LEU 73 7.07 +/- 0.51 0.045% * 0.1469% (0.73 1.00 0.02 0.02) = 0.000% HZ PHE 45 - QD1 LEU 63 9.68 +/- 0.38 0.007% * 0.1469% (0.73 1.00 0.02 0.02) = 0.000% T HZ3 TRP 27 - QD1 LEU 104 12.44 +/- 0.84 0.002% * 0.2410% (0.12 10.00 0.02 0.02) = 0.000% HZ PHE 45 - QD1 LEU 104 13.02 +/- 0.84 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 = 0.513, support = 0.692, residual support = 1.81: QE PHE 59 - QD1 LEU 63 1.98 +/- 0.27 98.083% * 15.5870% (0.49 0.61 1.24) = 92.990% kept QD PHE 60 - QD1 LEU 63 4.44 +/- 0.52 1.460% * 78.7924% (0.87 1.74 9.42) = 6.998% kept HN LYS+ 66 - QD1 LEU 63 6.42 +/- 0.15 0.110% * 0.9877% (0.95 0.02 6.23) = 0.007% HN PHE 59 - QD1 LEU 63 5.91 +/- 0.53 0.293% * 0.1829% (0.18 0.02 1.24) = 0.003% QD PHE 60 - QD1 LEU 73 8.61 +/- 0.25 0.021% * 0.9057% (0.87 0.02 0.02) = 0.001% QE PHE 59 - QD1 LEU 73 10.85 +/- 0.94 0.005% * 0.5082% (0.49 0.02 0.02) = 0.000% QE PHE 59 - QD1 LEU 104 8.88 +/- 0.52 0.016% * 0.1244% (0.12 0.02 0.02) = 0.000% HN LYS+ 66 - QD1 LEU 73 12.73 +/- 0.25 0.002% * 0.9877% (0.95 0.02 0.02) = 0.000% HN LYS+ 81 - QD1 LEU 73 11.75 +/- 0.34 0.003% * 0.5493% (0.53 0.02 0.02) = 0.000% HN LYS+ 66 - QD1 LEU 104 12.24 +/- 0.84 0.003% * 0.2418% (0.23 0.02 0.02) = 0.000% QD PHE 60 - QD1 LEU 104 12.41 +/- 0.75 0.002% * 0.2217% (0.21 0.02 0.02) = 0.000% HN LYS+ 81 - QD1 LEU 63 17.03 +/- 0.48 0.000% * 0.5493% (0.53 0.02 0.02) = 0.000% HN PHE 59 - QD1 LEU 73 14.92 +/- 0.32 0.001% * 0.1829% (0.18 0.02 0.02) = 0.000% HN PHE 59 - QD1 LEU 104 14.94 +/- 0.57 0.001% * 0.0448% (0.04 0.02 0.02) = 0.000% HN LYS+ 81 - QD1 LEU 104 21.20 +/- 0.83 0.000% * 0.1345% (0.13 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 2779 (7.60, 0.58, 26.34 ppm): 21 chemical-shift based assignments, quality = 0.764, support = 7.17, residual support = 244.8: HN LEU 63 - QD1 LEU 63 3.59 +/- 0.29 89.345% * 97.2037% (0.76 7.17 244.87) = 99.977% kept HZ2 TRP 87 - QD1 LEU 73 6.56 +/- 0.52 2.975% * 0.2711% (0.76 0.02 0.02) = 0.009% HD21 ASN 28 - QD1 LEU 73 6.95 +/- 0.41 2.064% * 0.3274% (0.92 0.02 0.02) = 0.008% QE PHE 60 - QD1 LEU 63 6.23 +/- 0.49 3.422% * 0.0702% (0.20 0.02 9.42) = 0.003% HN ILE 56 - QD1 LEU 63 9.11 +/- 0.51 0.356% * 0.2295% (0.65 0.02 0.02) = 0.001% QE PHE 60 - QD1 LEU 73 8.06 +/- 0.45 0.768% * 0.0702% (0.20 0.02 0.02) = 0.001% HN LYS+ 111 - QD1 LEU 63 8.85 +/- 0.43 0.432% * 0.0986% (0.28 0.02 0.02) = 0.000% HZ2 TRP 87 - QD1 LEU 63 11.67 +/- 0.60 0.087% * 0.2711% (0.76 0.02 0.02) = 0.000% HN ALA 84 - QD1 LEU 73 10.28 +/- 0.37 0.183% * 0.0986% (0.28 0.02 0.02) = 0.000% HN LEU 63 - QD1 LEU 73 12.10 +/- 0.39 0.066% * 0.2711% (0.76 0.02 0.02) = 0.000% HZ2 TRP 87 - QD1 LEU 104 12.08 +/- 1.00 0.091% * 0.0664% (0.19 0.02 0.02) = 0.000% HN LEU 63 - QD1 LEU 104 11.92 +/- 0.76 0.079% * 0.0664% (0.19 0.02 0.02) = 0.000% HD21 ASN 28 - QD1 LEU 63 15.96 +/- 0.58 0.013% * 0.3274% (0.92 0.02 0.02) = 0.000% HN ALA 84 - QD1 LEU 63 14.42 +/- 0.33 0.023% * 0.0986% (0.28 0.02 0.02) = 0.000% HN ILE 56 - QD1 LEU 73 16.67 +/- 0.40 0.010% * 0.2295% (0.65 0.02 0.02) = 0.000% HD21 ASN 28 - QD1 LEU 104 16.96 +/- 0.83 0.010% * 0.0801% (0.23 0.02 0.02) = 0.000% HN LYS+ 111 - QD1 LEU 73 17.23 +/- 0.46 0.008% * 0.0986% (0.28 0.02 0.02) = 0.000% QE PHE 60 - QD1 LEU 104 13.55 +/- 0.82 0.036% * 0.0172% (0.05 0.02 0.02) = 0.000% HN LYS+ 111 - QD1 LEU 104 14.94 +/- 0.42 0.019% * 0.0241% (0.07 0.02 0.02) = 0.000% HN ILE 56 - QD1 LEU 104 17.79 +/- 0.61 0.007% * 0.0562% (0.16 0.02 0.02) = 0.000% HN ALA 84 - QD1 LEU 104 17.81 +/- 0.78 0.007% * 0.0241% (0.07 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.17 A, kept. Peak 2782 (6.47, 2.84, 53.98 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 4.22, residual support = 19.9: O HN ALA 64 - HA ALA 64 2.84 +/- 0.02 100.000% *100.0000% (0.97 4.22 19.90) = 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 = 0.783, support = 3.07, residual support = 42.7: T QD PHE 72 - HA ALA 64 2.89 +/- 0.41 62.547% * 60.4788% (0.87 10.00 3.17 42.67) = 71.905% kept T HZ PHE 72 - HA ALA 64 3.41 +/- 0.61 37.443% * 39.4733% (0.57 10.00 2.82 42.67) = 28.094% kept QE PHE 45 - HA ALA 64 12.49 +/- 0.47 0.010% * 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 = 1.18, residual support = 4.35: HN LEU 67 - HA ALA 64 3.00 +/- 0.23 99.851% * 92.6321% (0.87 1.18 4.35) = 99.997% kept QE PHE 95 - HA ALA 64 9.54 +/- 0.63 0.121% * 1.7676% (0.98 0.02 0.02) = 0.002% HE3 TRP 27 - HA ALA 64 13.71 +/- 0.39 0.012% * 1.0209% (0.57 0.02 0.02) = 0.000% QD PHE 55 - HA ALA 64 15.77 +/- 0.63 0.006% * 1.1666% (0.65 0.02 0.02) = 0.000% HN THR 23 - HA ALA 64 17.62 +/- 0.35 0.003% * 1.7873% (0.99 0.02 0.02) = 0.000% HD2 HIS 22 - HA ALA 64 15.32 +/- 0.54 0.006% * 0.6768% (0.38 0.02 0.02) = 0.000% HD1 TRP 49 - HA ALA 64 21.67 +/- 0.69 0.001% * 0.9487% (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 = 1.84, residual support = 8.16: QG2 VAL 18 - QB ALA 64 2.01 +/- 0.47 98.944% * 94.5729% (0.84 1.84 8.16) = 99.994% kept QD1 ILE 19 - QB ALA 64 6.60 +/- 1.20 0.499% * 0.4631% (0.38 0.02 0.02) = 0.002% QD2 LEU 73 - QB ALA 64 5.71 +/- 0.20 0.409% * 0.4631% (0.38 0.02 0.47) = 0.002% QG1 VAL 43 - QB ALA 64 7.82 +/- 0.34 0.059% * 1.2094% (0.98 0.02 0.02) = 0.001% QG1 VAL 41 - QB ALA 64 8.48 +/- 0.49 0.040% * 1.2229% (0.99 0.02 0.02) = 0.001% QG2 THR 46 - QB ALA 64 9.10 +/- 0.43 0.025% * 0.8959% (0.73 0.02 0.02) = 0.000% QD1 ILE 56 - QB ALA 64 9.76 +/- 0.44 0.015% * 0.2161% (0.18 0.02 0.02) = 0.000% HG LEU 31 - QB ALA 64 12.50 +/- 0.77 0.004% * 0.6491% (0.53 0.02 0.02) = 0.000% QD2 LEU 104 - QB ALA 64 11.74 +/- 0.68 0.006% * 0.3076% (0.25 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.01 A, kept. Peak 2787 (1.44, 0.40, 18.57 ppm): 13 chemical-shift based assignments, quality = 0.889, support = 1.27, residual support = 6.16: QB ALA 61 - QB ALA 64 4.27 +/- 0.24 51.938% * 18.0607% (0.92 1.22 7.42) = 58.457% kept HB3 LEU 67 - QB ALA 64 5.31 +/- 0.71 16.643% * 20.1659% (0.99 1.27 4.35) = 20.915% kept QG LYS+ 66 - QB ALA 64 6.14 +/- 0.52 6.818% * 18.7700% (0.98 1.19 7.25) = 7.975% kept HG LEU 67 - QB ALA 64 5.64 +/- 1.18 17.372% * 6.6051% (0.28 1.48 4.35) = 7.151% kept HG LEU 73 - QB ALA 64 7.35 +/- 0.45 2.200% * 26.9063% (0.87 1.93 0.47) = 3.689% kept HG12 ILE 19 - QB ALA 64 7.13 +/- 0.68 3.442% * 8.3985% (0.65 0.81 0.02) = 1.801% kept HG LEU 40 - QB ALA 64 8.58 +/- 1.03 1.067% * 0.1204% (0.38 0.02 0.02) = 0.008% HB3 LEU 115 - QB ALA 64 10.73 +/- 0.75 0.208% * 0.1204% (0.38 0.02 0.02) = 0.002% QB ALA 110 - QB ALA 64 12.00 +/- 0.48 0.105% * 0.2330% (0.73 0.02 0.02) = 0.002% HG LEU 80 - QB ALA 64 14.27 +/- 0.81 0.039% * 0.2452% (0.76 0.02 0.02) = 0.001% HD3 LYS+ 121 - QB ALA 64 12.54 +/- 1.84 0.123% * 0.0495% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 102 - QB ALA 64 16.86 +/- 0.95 0.014% * 0.2452% (0.76 0.02 0.02) = 0.000% HB2 LEU 80 - QB ALA 64 14.70 +/- 0.71 0.031% * 0.0800% (0.25 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.16 A, kept. Peak 2788 (1.44, 2.84, 53.98 ppm): 13 chemical-shift based assignments, quality = 0.891, support = 1.79, residual support = 4.61: HB3 LEU 67 - HA ALA 64 4.04 +/- 0.84 54.624% * 38.9270% (0.99 1.83 4.35) = 77.486% kept HG LEU 67 - HA ALA 64 4.65 +/- 1.10 34.353% * 10.9678% (0.28 1.84 4.35) = 13.730% kept QG LYS+ 66 - HA ALA 64 6.28 +/- 0.44 5.719% * 34.0249% (0.98 1.62 7.25) = 7.091% kept QB ALA 61 - HA ALA 64 6.70 +/- 0.18 3.294% * 13.9649% (0.92 0.70 7.42) = 1.676% kept HG LEU 73 - HA ALA 64 9.40 +/- 0.54 0.442% * 0.3727% (0.87 0.02 0.47) = 0.006% HG LEU 40 - HA ALA 64 8.57 +/- 1.07 0.999% * 0.1613% (0.38 0.02 0.02) = 0.006% HG12 ILE 19 - HA ALA 64 9.92 +/- 0.83 0.378% * 0.2780% (0.65 0.02 0.02) = 0.004% HB3 LEU 115 - HA ALA 64 12.84 +/- 0.82 0.065% * 0.1613% (0.38 0.02 0.02) = 0.000% QB ALA 110 - HA ALA 64 15.09 +/- 0.50 0.024% * 0.3120% (0.73 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA ALA 64 13.42 +/- 2.31 0.081% * 0.0663% (0.15 0.02 0.02) = 0.000% HG LEU 80 - HA ALA 64 18.38 +/- 0.95 0.008% * 0.3284% (0.76 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA ALA 64 18.89 +/- 1.20 0.007% * 0.3284% (0.76 0.02 0.02) = 0.000% HB2 LEU 80 - HA ALA 64 18.94 +/- 0.88 0.006% * 0.1071% (0.25 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.05 A, kept. Peak 2789 (2.28, 0.40, 18.57 ppm): 9 chemical-shift based assignments, quality = 0.764, support = 2.84, residual support = 42.7: T HB3 PHE 72 - QB ALA 64 2.73 +/- 0.42 98.024% * 99.3598% (0.76 10.00 2.84 42.67) = 99.998% kept HB2 ASP- 44 - QB ALA 64 5.92 +/- 0.49 1.231% * 0.1128% (0.87 1.00 0.02 0.02) = 0.001% QG GLU- 15 - QB ALA 64 6.98 +/- 0.64 0.516% * 0.1230% (0.95 1.00 0.02 0.02) = 0.001% QG GLU- 14 - QB ALA 64 9.24 +/- 0.67 0.097% * 0.1086% (0.84 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - QB ALA 64 8.95 +/- 0.88 0.118% * 0.0443% (0.34 1.00 0.02 0.02) = 0.000% QB MET 11 - QB ALA 64 15.07 +/- 1.08 0.006% * 0.1166% (0.90 1.00 0.02 0.02) = 0.000% QG GLN 90 - QB ALA 64 15.63 +/- 0.71 0.004% * 0.0893% (0.69 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - QB ALA 64 16.35 +/- 1.04 0.003% * 0.0228% (0.18 1.00 0.02 0.02) = 0.000% HG2 MET 92 - QB ALA 64 17.34 +/- 0.79 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 = 2.61, residual support = 7.42: T HA ALA 61 - QB ALA 64 3.12 +/- 0.29 98.953% * 99.8142% (1.00 10.00 2.61 7.42) = 99.999% kept HD2 PRO 68 - QB ALA 64 7.07 +/- 0.26 0.862% * 0.0923% (0.92 1.00 0.02 0.02) = 0.001% HD3 PRO 58 - QB ALA 64 9.76 +/- 0.34 0.111% * 0.0487% (0.49 1.00 0.02 0.02) = 0.000% HA VAL 75 - QB ALA 64 10.74 +/- 0.20 0.067% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HA VAL 24 - QB ALA 64 15.50 +/- 0.35 0.007% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.01 A, kept. Peak 2791 (3.99, 0.40, 18.57 ppm): 10 chemical-shift based assignments, quality = 0.897, support = 1.84, residual support = 8.16: HA VAL 18 - QB ALA 64 3.12 +/- 0.26 99.127% * 92.8641% (0.90 1.84 8.16) = 99.995% kept HA VAL 70 - QB ALA 64 7.22 +/- 0.52 0.785% * 0.4639% (0.41 0.02 0.02) = 0.004% HA GLN 116 - QB ALA 64 11.84 +/- 0.60 0.039% * 0.4639% (0.41 0.02 0.02) = 0.000% HA LYS+ 33 - QB ALA 64 13.77 +/- 0.42 0.015% * 0.8193% (0.73 0.02 0.02) = 0.000% HA GLU- 29 - QB ALA 64 15.35 +/- 0.38 0.008% * 0.9788% (0.87 0.02 0.02) = 0.000% HA SER 48 - QB ALA 64 15.79 +/- 0.42 0.007% * 1.0674% (0.95 0.02 0.02) = 0.000% HA GLN 32 - QB ALA 64 15.22 +/- 0.38 0.008% * 0.8193% (0.73 0.02 0.02) = 0.000% HD2 PRO 52 - QB ALA 64 15.59 +/- 0.56 0.007% * 0.5936% (0.53 0.02 0.02) = 0.000% HB2 SER 82 - QB ALA 64 18.90 +/- 0.70 0.002% * 1.0674% (0.95 0.02 0.02) = 0.000% HA ALA 88 - QB ALA 64 18.60 +/- 0.53 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 3.07 +/- 0.26 99.241% * 94.1730% (0.49 10.00 1.22 2.45) = 99.978% kept T HA VAL 42 - QB ALA 64 7.43 +/- 0.50 0.651% * 3.0989% (0.98 10.00 0.02 0.02) = 0.022% T HA PHE 55 - QB ALA 64 13.06 +/- 0.80 0.021% * 2.1717% (0.69 10.00 0.02 0.02) = 0.000% HA THR 46 - QB ALA 64 11.16 +/- 0.46 0.052% * 0.1300% (0.41 1.00 0.02 0.02) = 0.000% HA ALA 110 - QB ALA 64 13.12 +/- 0.54 0.020% * 0.1187% (0.38 1.00 0.02 0.02) = 0.000% HA SER 37 - QB ALA 64 14.59 +/- 0.64 0.010% * 0.1539% (0.49 1.00 0.02 0.02) = 0.000% HA GLN 90 - QB ALA 64 16.33 +/- 0.77 0.005% * 0.1539% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 2793 (8.27, 0.40, 18.57 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 2.25, residual support = 8.16: HN VAL 18 - QB ALA 64 3.08 +/- 0.38 99.972% * 99.5979% (1.00 2.25 8.16) = 100.000% kept HN SER 13 - QB ALA 64 13.42 +/- 0.60 0.018% * 0.2467% (0.28 0.02 0.02) = 0.000% HN GLU- 29 - QB ALA 64 14.85 +/- 0.41 0.010% * 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 = 5.14, residual support = 42.7: T QD PHE 72 - QB ALA 64 2.30 +/- 0.35 97.329% * 99.8558% (0.87 10.00 5.14 42.67) = 99.998% kept HZ PHE 72 - QB ALA 64 4.49 +/- 0.54 2.651% * 0.0652% (0.57 1.00 0.02 42.67) = 0.002% QE PHE 45 - QB ALA 64 9.89 +/- 0.44 0.020% * 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 = 4.22, residual support = 19.9: O HN ALA 64 - QB ALA 64 2.01 +/- 0.06 100.000% *100.0000% (0.57 4.22 19.90) = 100.000% kept Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 2797 (6.92, 3.96, 58.29 ppm): 2 chemical-shift based assignments, quality = 0.705, support = 6.09, residual support = 161.8: O HN LYS+ 65 - HA LYS+ 65 2.79 +/- 0.03 99.995% * 99.9630% (0.71 6.09 161.77) = 100.000% kept HN LYS+ 65 - HA LYS+ 121 14.68 +/- 0.44 0.005% * 0.0370% (0.08 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 2798 (8.65, 3.96, 58.29 ppm): 6 chemical-shift based assignments, quality = 0.837, support = 0.0199, residual support = 0.0199: HN GLY 16 - HA LYS+ 65 7.07 +/- 0.79 67.831% * 34.8898% (0.87 0.02 0.02) = 95.488% kept HN SER 117 - HA LYS+ 121 8.10 +/- 0.40 31.624% * 3.1809% (0.08 0.02 0.02) = 4.059% kept HN SER 117 - HA LYS+ 65 17.27 +/- 0.51 0.350% * 28.1870% (0.71 0.02 0.02) = 0.398% HN SER 82 - HA LYS+ 65 26.35 +/- 0.47 0.027% * 26.7825% (0.67 0.02 0.02) = 0.029% HN GLY 16 - HA LYS+ 121 19.60 +/- 0.80 0.153% * 3.9373% (0.10 0.02 0.02) = 0.024% HN SER 82 - HA LYS+ 121 29.16 +/- 0.57 0.015% * 3.0224% (0.08 0.02 0.02) = 0.002% Distance limit 3.33 A violated in 20 structures by 3.26 A, eliminated. Peak unassigned. Peak 2799 (6.93, 0.40, 18.57 ppm): 1 chemical-shift based assignment, quality = 0.309, support = 4.63, residual support = 26.7: HN LYS+ 65 - QB ALA 64 2.61 +/- 0.18 100.000% *100.0000% (0.31 4.63 26.69) = 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 = 42.7: QE PHE 72 - HA ALA 64 2.65 +/- 0.31 99.999% * 99.3457% (0.65 4.07 42.67) = 100.000% kept HD22 ASN 28 - HA ALA 64 18.32 +/- 0.48 0.001% * 0.6543% (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 = 1.71, residual support = 3.21: HA ASP- 62 - QB LYS+ 65 2.11 +/- 0.22 99.998% * 97.7285% (0.80 1.71 3.21) = 100.000% kept HA SER 117 - QB LYS+ 65 14.11 +/- 0.63 0.001% * 0.3181% (0.22 0.02 0.02) = 0.000% HB THR 26 - QB LYS+ 65 20.12 +/- 0.47 0.000% * 0.8088% (0.57 0.02 0.02) = 0.000% HA SER 82 - QB LYS+ 65 25.09 +/- 0.39 0.000% * 0.9242% (0.65 0.02 0.02) = 0.000% HA GLU- 25 - QB LYS+ 65 23.58 +/- 0.40 0.000% * 0.2204% (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 = 6.84, residual support = 161.8: O HN LYS+ 65 - QB LYS+ 65 2.32 +/- 0.12 100.000% *100.0000% (0.76 6.84 161.77) = 100.000% kept Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 2803 (7.29, 1.80, 33.13 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 6.04, residual support = 27.6: HN LYS+ 66 - QB LYS+ 65 3.09 +/- 0.15 99.102% * 98.7286% (0.53 6.04 27.57) = 99.995% kept QD PHE 60 - QB LYS+ 65 7.04 +/- 0.16 0.723% * 0.5996% (0.97 0.02 0.02) = 0.004% QE PHE 59 - QB LYS+ 65 8.95 +/- 0.34 0.175% * 0.0841% (0.14 0.02 0.02) = 0.000% HN LYS+ 81 - QB LYS+ 65 23.18 +/- 0.32 0.001% * 0.5877% (0.95 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.17 A, kept. Peak 2804 (6.93, 1.50, 25.13 ppm): 1 chemical-shift based assignment, quality = 0.309, support = 5.44, residual support = 161.8: HN LYS+ 65 - HG2 LYS+ 65 2.59 +/- 0.58 100.000% *100.0000% (0.31 5.44 161.77) = 100.000% kept Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 2805 (3.97, 1.38, 25.13 ppm): 44 chemical-shift based assignments, quality = 0.858, support = 5.23, residual support = 156.4: O T HA LYS+ 65 - HG3 LYS+ 65 3.25 +/- 0.60 93.869% * 57.2471% (0.87 10.00 5.27 161.77) = 96.394% kept T HA GLN 32 - HG3 LYS+ 33 6.08 +/- 0.89 5.133% * 39.1477% (0.59 10.00 4.14 13.11) = 3.605% kept HA2 GLY 16 - HG3 LYS+ 65 8.05 +/- 0.96 0.511% * 0.0528% (0.80 1.00 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 102 13.69 +/- 1.53 0.037% * 0.3689% (0.56 10.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HG3 LYS+ 33 17.56 +/- 1.10 0.006% * 0.4944% (0.75 10.00 0.02 0.02) = 0.000% T HA LYS+ 121 - HG3 LYS+ 106 12.19 +/- 0.42 0.046% * 0.0375% (0.06 10.00 0.02 0.02) = 0.000% HB THR 94 - HG3 LYS+ 106 9.72 +/- 0.64 0.222% * 0.0049% (0.07 1.00 0.02 0.02) = 0.000% T HD2 PRO 52 - HG3 LYS+ 106 18.82 +/- 0.43 0.004% * 0.2403% (0.36 10.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 106 12.82 +/- 0.62 0.041% * 0.0179% (0.27 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG3 LYS+ 33 14.81 +/- 1.26 0.016% * 0.0456% (0.69 1.00 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 106 18.86 +/- 0.76 0.004% * 0.1903% (0.29 10.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HG3 LYS+ 106 19.84 +/- 0.60 0.003% * 0.2403% (0.36 10.00 0.02 0.02) = 0.000% HA ALA 120 - HG3 LYS+ 65 14.18 +/- 0.67 0.020% * 0.0296% (0.45 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - HG3 LYS+ 102 16.69 +/- 1.19 0.008% * 0.0727% (0.11 10.00 0.02 0.02) = 0.000% T HA LYS+ 121 - HG3 LYS+ 65 17.25 +/- 0.39 0.006% * 0.0893% (0.14 10.00 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 65 23.50 +/- 0.79 0.001% * 0.4533% (0.69 10.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HG3 LYS+ 102 23.96 +/- 1.03 0.001% * 0.4659% (0.71 10.00 0.02 0.02) = 0.000% QB SER 85 - HG3 LYS+ 106 14.66 +/- 0.49 0.017% * 0.0222% (0.34 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 65 18.97 +/- 1.02 0.004% * 0.0572% (0.87 1.00 0.02 0.02) = 0.000% QB SER 85 - HG3 LYS+ 102 18.85 +/- 1.16 0.004% * 0.0430% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 120 - HG3 LYS+ 106 15.02 +/- 0.29 0.013% * 0.0124% (0.19 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 102 19.61 +/- 1.15 0.003% * 0.0347% (0.53 1.00 0.02 0.02) = 0.000% QB SER 85 - HG3 LYS+ 33 20.43 +/- 0.91 0.002% * 0.0456% (0.69 1.00 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 65 19.76 +/- 1.04 0.003% * 0.0271% (0.41 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - HG3 LYS+ 33 23.08 +/- 1.42 0.001% * 0.0771% (0.12 10.00 0.02 0.02) = 0.000% HB THR 94 - HG3 LYS+ 65 18.24 +/- 0.71 0.005% * 0.0116% (0.18 1.00 0.02 0.02) = 0.000% QB SER 48 - HG3 LYS+ 65 19.68 +/- 0.90 0.003% * 0.0165% (0.25 1.00 0.02 0.02) = 0.000% HA ALA 120 - HG3 LYS+ 102 20.59 +/- 1.03 0.002% * 0.0241% (0.36 1.00 0.02 0.02) = 0.000% QB SER 85 - HG3 LYS+ 65 24.62 +/- 0.78 0.001% * 0.0528% (0.80 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 33 23.81 +/- 0.63 0.001% * 0.0369% (0.56 1.00 0.02 0.02) = 0.000% HB THR 94 - HG3 LYS+ 102 19.13 +/- 0.78 0.003% * 0.0094% (0.14 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG3 LYS+ 102 24.85 +/- 1.15 0.001% * 0.0430% (0.65 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG3 LYS+ 106 23.04 +/- 0.61 0.001% * 0.0222% (0.34 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 65 26.01 +/- 0.86 0.001% * 0.0427% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 120 - HG3 LYS+ 33 24.07 +/- 1.39 0.001% * 0.0256% (0.39 1.00 0.02 0.02) = 0.000% HB THR 94 - HG3 LYS+ 33 21.06 +/- 0.44 0.002% * 0.0100% (0.15 1.00 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 106 22.01 +/- 0.82 0.001% * 0.0114% (0.17 1.00 0.02 0.02) = 0.000% QB SER 48 - HG3 LYS+ 106 20.38 +/- 0.91 0.002% * 0.0069% (0.10 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 33 28.64 +/- 0.41 0.000% * 0.0494% (0.75 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 102 29.13 +/- 0.77 0.000% * 0.0466% (0.71 1.00 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 33 26.39 +/- 0.86 0.000% * 0.0234% (0.36 1.00 0.02 0.02) = 0.000% QB SER 48 - HG3 LYS+ 33 24.78 +/- 0.93 0.001% * 0.0142% (0.22 1.00 0.02 0.02) = 0.000% QB SER 48 - HG3 LYS+ 102 27.96 +/- 1.02 0.000% * 0.0134% (0.20 1.00 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 102 30.47 +/- 1.02 0.000% * 0.0221% (0.33 1.00 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.10 A, kept. Peak 2806 (7.81, 1.38, 25.13 ppm): 12 chemical-shift based assignments, quality = 0.336, support = 2.66, residual support = 19.3: HN ASP- 105 - HG3 LYS+ 106 4.09 +/- 0.10 99.163% * 91.0910% (0.34 2.66 19.29) = 99.990% kept HN ASP- 105 - HG3 LYS+ 102 10.05 +/- 0.76 0.538% * 1.3269% (0.65 0.02 0.02) = 0.008% HN ALA 88 - HG3 LYS+ 106 11.67 +/- 0.58 0.197% * 0.4838% (0.24 0.02 0.02) = 0.001% HN ASP- 105 - HG3 LYS+ 65 18.46 +/- 0.65 0.012% * 1.6305% (0.80 0.02 0.02) = 0.000% HN ASP- 105 - HG3 LYS+ 33 18.29 +/- 0.79 0.013% * 1.4081% (0.69 0.02 0.02) = 0.000% HN ALA 88 - HG3 LYS+ 102 17.72 +/- 1.12 0.017% * 0.9382% (0.46 0.02 0.02) = 0.000% HN PHE 55 - HG3 LYS+ 65 15.35 +/- 1.16 0.039% * 0.3142% (0.15 0.02 0.02) = 0.000% HN ALA 88 - HG3 LYS+ 33 21.78 +/- 0.63 0.005% * 0.9955% (0.49 0.02 0.02) = 0.000% HN ALA 88 - HG3 LYS+ 65 25.07 +/- 0.77 0.002% * 1.1529% (0.57 0.02 0.02) = 0.000% HN PHE 55 - HG3 LYS+ 106 18.41 +/- 0.57 0.012% * 0.1319% (0.06 0.02 0.02) = 0.000% HN PHE 55 - HG3 LYS+ 33 28.60 +/- 0.47 0.001% * 0.2713% (0.13 0.02 0.02) = 0.000% HN PHE 55 - HG3 LYS+ 102 28.83 +/- 0.86 0.001% * 0.2557% (0.13 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.08 A, kept. Peak 2807 (7.29, 4.07, 57.65 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 5.06, residual support = 112.9: O HN LYS+ 66 - HA LYS+ 66 2.91 +/- 0.02 99.895% * 98.4864% (0.53 5.06 112.91) = 100.000% kept QD PHE 60 - HA LYS+ 66 10.42 +/- 0.20 0.047% * 0.7138% (0.97 0.02 0.02) = 0.000% QE PHE 59 - HA LYS+ 66 10.26 +/- 0.74 0.058% * 0.1001% (0.14 0.02 0.02) = 0.000% HN LYS+ 81 - HA LYS+ 66 28.28 +/- 0.39 0.000% * 0.6997% (0.95 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 2808 (7.29, 1.82, 33.88 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 5.0, residual support = 112.9: O HN LYS+ 66 - QB LYS+ 66 2.32 +/- 0.10 99.801% * 98.4692% (0.53 5.00 112.91) = 99.999% kept QD PHE 60 - QB LYS+ 66 8.32 +/- 0.35 0.049% * 0.7219% (0.97 0.02 0.02) = 0.000% QE PHE 59 - QB LYS+ 66 7.18 +/- 0.78 0.150% * 0.1012% (0.14 0.02 0.02) = 0.000% HN LYS+ 81 - QB LYS+ 66 24.10 +/- 0.50 0.000% * 0.7076% (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 = 4.55, residual support = 112.9: HN LYS+ 66 - QG LYS+ 66 3.09 +/- 0.61 85.273% * 98.1606% (0.53 4.55 112.91) = 99.992% kept HN LYS+ 66 - HG LEU 67 5.24 +/- 1.14 13.260% * 0.0332% (0.04 0.02 10.31) = 0.005% QD PHE 60 - QG LYS+ 66 8.74 +/- 0.79 0.174% * 0.7909% (0.97 0.02 0.02) = 0.002% QE PHE 59 - QG LYS+ 66 7.57 +/- 0.91 0.853% * 0.1109% (0.14 0.02 0.02) = 0.001% QD PHE 60 - HG LEU 67 9.84 +/- 0.93 0.142% * 0.0609% (0.07 0.02 0.02) = 0.000% QE PHE 59 - HG LEU 67 9.37 +/- 1.43 0.298% * 0.0085% (0.01 0.02 0.02) = 0.000% HN LYS+ 81 - QG LYS+ 66 24.82 +/- 0.80 0.000% * 0.7753% (0.95 0.02 0.02) = 0.000% HN LYS+ 81 - HG LEU 67 25.56 +/- 1.12 0.000% * 0.0597% (0.07 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.04 A, kept. Peak 2810 (7.29, 1.51, 29.56 ppm): 8 chemical-shift based assignments, quality = 0.526, support = 4.84, residual support = 112.9: HN LYS+ 66 - QD LYS+ 66 3.72 +/- 0.72 90.603% * 98.1763% (0.53 4.84 112.91) = 99.994% kept QD PHE 60 - QD LYS+ 66 9.45 +/- 0.96 0.368% * 0.7438% (0.97 0.02 0.02) = 0.003% QE PHE 59 - HD2 LYS+ 121 6.22 +/- 0.94 7.853% * 0.0130% (0.02 0.02 0.02) = 0.001% QE PHE 59 - QD LYS+ 66 8.56 +/- 1.10 0.929% * 0.1043% (0.14 0.02 0.02) = 0.001% QD PHE 60 - HD2 LYS+ 121 12.97 +/- 1.43 0.090% * 0.0925% (0.12 0.02 0.02) = 0.000% HN LYS+ 66 - HD2 LYS+ 121 12.18 +/- 1.73 0.155% * 0.0504% (0.07 0.02 0.02) = 0.000% HN LYS+ 81 - QD LYS+ 66 25.74 +/- 1.23 0.001% * 0.7291% (0.95 0.02 0.02) = 0.000% HN LYS+ 81 - HD2 LYS+ 121 26.71 +/- 1.28 0.001% * 0.0907% (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 = 3.0, residual support = 60.2: O T HB3 LEU 67 - HB2 LEU 67 1.75 +/- 0.00 90.705% * 75.3032% (0.47 10.00 2.94 60.24) = 97.134% kept O HG LEU 67 - HB2 LEU 67 2.61 +/- 0.20 9.191% * 21.9196% (0.53 1.00 5.19 60.24) = 2.865% kept T HG LEU 40 - HB2 LEU 67 7.01 +/- 1.26 0.035% * 0.9723% (0.61 10.00 0.02 0.02) = 0.000% QG LYS+ 66 - HB2 LEU 67 6.16 +/- 0.49 0.056% * 0.0972% (0.61 1.00 0.02 10.31) = 0.000% T HB3 LEU 115 - HB2 LEU 67 13.61 +/- 1.07 0.000% * 0.9723% (0.61 10.00 0.02 0.02) = 0.000% QB ALA 61 - HB2 LEU 67 8.76 +/- 0.78 0.007% * 0.0567% (0.35 1.00 0.02 0.02) = 0.000% HG LEU 73 - HB2 LEU 67 10.54 +/- 0.69 0.002% * 0.1123% (0.70 1.00 0.02 0.02) = 0.000% T HG LEU 115 - HB2 LEU 67 14.31 +/- 1.58 0.000% * 0.3237% (0.20 10.00 0.02 0.02) = 0.000% QB ALA 120 - HB2 LEU 67 11.03 +/- 0.71 0.002% * 0.0324% (0.20 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HB2 LEU 67 11.68 +/- 1.12 0.001% * 0.0259% (0.16 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HB2 LEU 67 17.58 +/- 1.55 0.000% * 0.1161% (0.72 1.00 0.02 0.02) = 0.000% QB ALA 110 - HB2 LEU 67 16.34 +/- 0.73 0.000% * 0.0324% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 80 - HB2 LEU 67 20.01 +/- 1.05 0.000% * 0.0359% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2812 (0.99, 1.98, 42.52 ppm): 7 chemical-shift based assignments, quality = 0.701, support = 3.31, residual support = 60.2: O T QD1 LEU 67 - HB2 LEU 67 2.22 +/- 0.18 99.754% * 98.6993% (0.70 10.00 3.31 60.24) = 99.998% kept T QD2 LEU 40 - HB2 LEU 67 7.05 +/- 1.07 0.150% * 1.0025% (0.71 10.00 0.02 0.02) = 0.002% QD2 LEU 71 - HB2 LEU 67 7.37 +/- 0.40 0.087% * 0.0316% (0.22 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB2 LEU 67 13.30 +/- 1.79 0.003% * 0.0819% (0.58 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HB2 LEU 67 13.29 +/- 0.87 0.003% * 0.0917% (0.65 1.00 0.02 0.02) = 0.000% HB VAL 75 - HB2 LEU 67 15.83 +/- 0.74 0.001% * 0.0703% (0.50 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HB2 LEU 67 13.70 +/- 1.16 0.003% * 0.0228% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 2813 (5.01, 0.92, 24.07 ppm): 2 chemical-shift based assignments, quality = 0.526, support = 2.76, residual support = 60.2: HA LEU 67 - QD2 LEU 67 2.49 +/- 0.49 99.998% * 98.8214% (0.53 2.76 60.24) = 100.000% kept HA ASP- 76 - QD2 LEU 67 17.64 +/- 0.91 0.002% * 1.1786% (0.87 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.09 A, kept. Peak 2814 (1.47, 0.98, 27.63 ppm): 10 chemical-shift based assignments, quality = 0.726, support = 3.37, residual support = 60.2: O HG LEU 67 - QD1 LEU 67 2.10 +/- 0.02 98.175% * 83.7200% (0.73 1.00 3.37 60.24) = 99.938% kept T HG LEU 40 - QD1 LEU 67 5.37 +/- 1.51 1.106% * 4.1459% (0.61 10.00 0.02 0.02) = 0.056% HB3 LEU 40 - QD1 LEU 67 5.95 +/- 1.63 0.619% * 0.6310% (0.92 1.00 0.02 0.02) = 0.005% T HG LEU 73 - QD1 LEU 67 8.81 +/- 1.46 0.036% * 1.1971% (0.18 10.00 0.02 0.02) = 0.001% T HG LEU 115 - QD1 LEU 67 11.46 +/- 1.88 0.006% * 6.8354% (1.00 10.00 0.02 0.02) = 0.001% QB ALA 120 - QD1 LEU 67 8.69 +/- 1.80 0.037% * 0.6835% (1.00 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - QD1 LEU 67 10.87 +/- 1.76 0.010% * 2.1097% (0.31 10.00 0.02 0.02) = 0.000% HB3 LEU 115 - QD1 LEU 67 10.85 +/- 1.32 0.007% * 0.4146% (0.61 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QD1 LEU 67 12.32 +/- 1.52 0.004% * 0.0925% (0.14 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD1 LEU 67 14.11 +/- 1.55 0.001% * 0.1704% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 2815 (1.99, 0.98, 27.63 ppm): 10 chemical-shift based assignments, quality = 0.309, support = 3.31, residual support = 60.2: O T HB2 LEU 67 - QD1 LEU 67 2.22 +/- 0.18 99.406% * 98.3333% (0.31 10.00 3.31 60.24) = 99.999% kept HG2 PRO 68 - QD1 LEU 67 7.02 +/- 0.61 0.137% * 0.2941% (0.92 1.00 0.02 17.72) = 0.000% QB GLU- 15 - QD1 LEU 67 8.01 +/- 1.96 0.228% * 0.0886% (0.28 1.00 0.02 0.02) = 0.000% HB ILE 19 - QD1 LEU 67 9.39 +/- 2.11 0.063% * 0.2764% (0.87 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QD1 LEU 67 8.90 +/- 2.39 0.149% * 0.0886% (0.28 1.00 0.02 0.02) = 0.000% QB GLU- 114 - QD1 LEU 67 12.22 +/- 1.65 0.006% * 0.2551% (0.80 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - QD1 LEU 67 12.05 +/- 1.34 0.006% * 0.2188% (0.69 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - QD1 LEU 67 12.86 +/- 0.74 0.003% * 0.2313% (0.73 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - QD1 LEU 67 15.60 +/- 1.52 0.001% * 0.0709% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QD1 LEU 67 19.66 +/- 1.63 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 = 0.866, support = 2.34, residual support = 60.2: O QD2 LEU 67 - HG LEU 67 2.10 +/- 0.02 86.523% * 94.1273% (0.87 1.00 2.34 60.24) = 99.884% kept T QD1 LEU 40 - HG LEU 67 5.20 +/- 1.51 1.603% * 5.6139% (0.61 10.00 0.02 0.02) = 0.110% QD2 LEU 67 - QG LYS+ 66 4.99 +/- 1.47 5.914% * 0.0618% (0.07 1.00 0.02 10.31) = 0.004% QG2 ILE 119 - QG LYS+ 66 3.61 +/- 0.50 5.860% * 0.0110% (0.01 1.00 0.02 0.02) = 0.001% QG2 ILE 119 - HG LEU 67 7.73 +/- 1.50 0.066% * 0.1428% (0.15 1.00 0.02 0.02) = 0.000% QD1 LEU 40 - QG LYS+ 66 7.95 +/- 0.78 0.034% * 0.0432% (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 = 0.413, support = 0.02, residual support = 0.02: QD1 LEU 104 - QD1 LEU 67 7.36 +/- 1.71 89.127% * 12.0360% (0.22 0.02 0.02) = 69.281% kept QG2 ILE 89 - QD1 LEU 67 12.70 +/- 0.55 5.293% * 52.9912% (0.98 0.02 0.02) = 18.115% kept QG1 VAL 83 - QD1 LEU 67 13.50 +/- 0.90 5.580% * 34.9728% (0.65 0.02 0.02) = 12.604% kept Distance limit 3.03 A violated in 20 structures by 4.14 A, eliminated. Peak unassigned. Peak 2818 (6.71, 0.98, 27.63 ppm): 3 chemical-shift based assignments, quality = 0.89, support = 3.65, residual support = 35.7: T HZ PHE 72 - QD1 LEU 67 2.68 +/- 0.83 67.044% * 75.7718% (0.97 10.00 3.99 35.67) = 86.430% kept T QD PHE 72 - QD1 LEU 67 3.81 +/- 1.12 32.946% * 24.2087% (0.41 10.00 1.50 35.67) = 13.570% kept QE PHE 45 - QD1 LEU 67 11.03 +/- 0.62 0.009% * 0.0196% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 2819 (7.00, 0.98, 27.63 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 4.19, residual support = 35.7: QE PHE 72 - QD1 LEU 67 2.71 +/- 0.39 99.872% * 99.2862% (0.80 4.19 35.67) = 100.000% kept QD PHE 95 - QD1 LEU 67 8.62 +/- 0.83 0.125% * 0.1828% (0.31 0.02 0.02) = 0.000% HN ALA 47 - QD1 LEU 67 16.08 +/- 0.67 0.003% * 0.5310% (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 = 0.583, support = 0.0198, residual support = 0.0198: HA ALA 124 - HG LEU 67 10.65 +/- 2.04 22.663% * 6.6623% (0.84 1.00 0.02 0.02) = 54.163% kept T HA LEU 115 - HG LEU 67 13.57 +/- 1.76 4.621% * 15.7849% (0.20 10.00 0.02 0.02) = 26.164% kept HA ALA 124 - QG LYS+ 66 9.37 +/- 1.46 42.799% * 0.5129% (0.06 1.00 0.02 0.02) = 7.874% kept T HA ARG+ 54 - HG LEU 67 20.10 +/- 1.15 0.369% * 57.9196% (0.73 10.00 0.02 0.02) = 7.676% kept HA GLU- 36 - HG LEU 67 18.54 +/- 1.27 0.705% * 7.5452% (0.95 1.00 0.02 0.02) = 1.908% kept HA LEU 115 - QG LYS+ 66 10.01 +/- 0.69 25.178% * 0.1215% (0.02 1.00 0.02 0.02) = 1.098% kept HA ARG+ 54 - QG LYS+ 66 14.98 +/- 1.16 2.450% * 0.4459% (0.06 1.00 0.02 0.02) = 0.392% HA ASN 28 - HG LEU 67 19.32 +/- 1.01 0.527% * 1.7758% (0.22 1.00 0.02 0.02) = 0.335% HA LYS+ 81 - HG LEU 67 24.85 +/- 0.89 0.108% * 7.9057% (0.99 1.00 0.02 0.02) = 0.306% HA GLU- 36 - QG LYS+ 66 21.91 +/- 0.70 0.208% * 0.5808% (0.07 1.00 0.02 0.02) = 0.043% HA LYS+ 81 - QG LYS+ 66 23.88 +/- 0.73 0.131% * 0.6086% (0.08 1.00 0.02 0.02) = 0.029% HA ASN 28 - QG LYS+ 66 21.51 +/- 0.68 0.240% * 0.1367% (0.02 1.00 0.02 0.02) = 0.012% Distance limit 3.81 A violated in 20 structures by 4.00 A, eliminated. Peak unassigned. Peak 2821 (5.02, 1.46, 26.01 ppm): 4 chemical-shift based assignments, quality = 0.154, support = 3.98, residual support = 60.2: O HA LEU 67 - HG LEU 67 3.31 +/- 0.43 94.444% * 96.6859% (0.15 3.98 60.24) = 99.998% kept HA LEU 67 - QG LYS+ 66 5.64 +/- 0.65 5.549% * 0.0374% (0.01 0.02 10.31) = 0.002% HA ASP- 76 - HG LEU 67 20.01 +/- 1.10 0.003% * 3.0424% (0.97 0.02 0.02) = 0.000% HA ASP- 76 - QG LYS+ 66 18.67 +/- 0.99 0.004% * 0.2342% (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 = 0.304, support = 0.0197, residual support = 0.0197: QD PHE 60 - HG LEU 67 9.84 +/- 0.93 22.106% * 5.4059% (0.18 0.02 0.02) = 39.980% kept QE PHE 95 - HG LEU 67 11.80 +/- 1.10 7.165% * 11.5851% (0.38 0.02 0.02) = 27.769% kept HE3 TRP 27 - HG LEU 67 16.25 +/- 1.17 1.021% * 26.7757% (0.87 0.02 0.02) = 9.145% kept QE PHE 95 - QG LYS+ 66 9.46 +/- 0.79 23.984% * 0.8918% (0.03 0.02 0.02) = 7.156% kept QD PHE 55 - HG LEU 67 17.43 +/- 1.53 0.686% * 24.7171% (0.80 0.02 0.02) = 5.671% kept QD PHE 60 - QG LYS+ 66 8.74 +/- 0.79 38.784% * 0.4162% (0.01 0.02 0.02) = 5.400% kept QD PHE 55 - QG LYS+ 66 12.24 +/- 1.08 5.214% * 1.9027% (0.06 0.02 0.02) = 3.319% kept HN THR 23 - HG LEU 67 20.70 +/- 1.48 0.243% * 10.5293% (0.34 0.02 0.02) = 0.858% HE3 TRP 27 - QG LYS+ 66 17.96 +/- 0.69 0.490% * 2.0612% (0.07 0.02 0.02) = 0.338% HN LYS+ 81 - HG LEU 67 25.56 +/- 1.12 0.063% * 13.8391% (0.45 0.02 0.02) = 0.292% HN THR 23 - QG LYS+ 66 21.34 +/- 0.69 0.174% * 0.8106% (0.03 0.02 0.02) = 0.047% HN LYS+ 81 - QG LYS+ 66 24.82 +/- 0.80 0.070% * 1.0653% (0.03 0.02 0.02) = 0.025% Distance limit 3.62 A violated in 20 structures by 3.78 A, eliminated. Peak unassigned. Peak 2823 (1.99, 1.43, 42.52 ppm): 10 chemical-shift based assignments, quality = 0.292, support = 2.94, residual support = 60.2: O T HB2 LEU 67 - HB3 LEU 67 1.75 +/- 0.00 99.921% * 95.9469% (0.29 10.00 2.94 60.24) = 100.000% kept HG2 PRO 68 - HB3 LEU 67 6.24 +/- 0.64 0.065% * 0.2870% (0.87 1.00 0.02 17.72) = 0.000% T HB ILE 19 - HB3 LEU 67 11.53 +/- 1.06 0.001% * 2.6965% (0.82 10.00 0.02 0.02) = 0.000% QB GLU- 15 - HB3 LEU 67 8.72 +/- 1.00 0.009% * 0.0864% (0.26 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HB3 LEU 67 10.70 +/- 1.11 0.003% * 0.0864% (0.26 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HB3 LEU 67 15.99 +/- 1.08 0.000% * 0.2489% (0.76 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HB3 LEU 67 15.90 +/- 1.07 0.000% * 0.2135% (0.65 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HB3 LEU 67 16.43 +/- 0.93 0.000% * 0.2257% (0.69 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB3 LEU 67 20.22 +/- 0.93 0.000% * 0.0692% (0.21 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HB3 LEU 67 23.97 +/- 0.94 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 19.71 +/- 0.98 100.000% *100.0000% (0.54 0.02 0.02) = 100.000% kept Distance limit 3.52 A violated in 20 structures by 16.19 A, eliminated. Peak unassigned. Peak 2825 (7.36, 1.43, 42.52 ppm): 6 chemical-shift based assignments, quality = 0.536, support = 4.71, residual support = 60.2: O HN LEU 67 - HB3 LEU 67 3.43 +/- 0.51 99.916% * 97.6828% (0.54 4.71 60.24) = 100.000% kept QE PHE 95 - HB3 LEU 67 11.89 +/- 1.05 0.069% * 0.1449% (0.19 0.02 0.02) = 0.000% HD21 ASN 35 - HB3 LEU 67 17.93 +/- 1.13 0.007% * 0.6351% (0.82 0.02 0.02) = 0.000% HD2 HIS 22 - HB3 LEU 67 18.37 +/- 1.13 0.005% * 0.7176% (0.93 0.02 0.02) = 0.000% HD1 TRP 49 - HB3 LEU 67 25.01 +/- 1.15 0.001% * 0.6566% (0.85 0.02 0.02) = 0.000% HN THR 23 - HB3 LEU 67 20.09 +/- 1.01 0.003% * 0.1630% (0.21 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 = 60.2: O HA LEU 67 - HB2 LEU 67 2.82 +/- 0.23 99.999% * 99.3506% (0.38 5.04 60.24) = 100.000% kept HA ASP- 76 - HB2 LEU 67 18.76 +/- 0.78 0.001% * 0.6494% (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 = 3.14, residual support = 35.7: QE PHE 72 - HB2 LEU 67 2.51 +/- 0.59 99.972% * 99.0496% (0.58 3.14 35.67) = 100.000% kept QD PHE 95 - HB2 LEU 67 10.88 +/- 0.74 0.027% * 0.2433% (0.22 0.02 0.02) = 0.000% HN ALA 47 - HB2 LEU 67 19.51 +/- 0.99 0.001% * 0.7070% (0.65 0.02 0.02) = 0.000% Distance limit 3.57 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 = 5.02, residual support = 60.2: O HN LEU 67 - HB2 LEU 67 2.67 +/- 0.43 99.962% * 98.4390% (0.70 5.02 60.24) = 100.000% kept QE PHE 95 - HB2 LEU 67 11.02 +/- 0.87 0.027% * 0.2463% (0.44 0.02 0.02) = 0.000% HD2 HIS 22 - HB2 LEU 67 17.59 +/- 0.85 0.002% * 0.3392% (0.61 0.02 0.02) = 0.000% HE3 TRP 27 - HB2 LEU 67 15.04 +/- 0.59 0.004% * 0.0711% (0.13 0.02 0.02) = 0.000% HD21 ASN 35 - HB2 LEU 67 18.17 +/- 0.89 0.002% * 0.1670% (0.30 0.02 0.02) = 0.000% HN THR 23 - HB2 LEU 67 19.48 +/- 0.67 0.001% * 0.2627% (0.47 0.02 0.02) = 0.000% QD PHE 55 - HB2 LEU 67 16.99 +/- 0.74 0.002% * 0.0904% (0.16 0.02 0.02) = 0.000% HD1 TRP 49 - HB2 LEU 67 23.94 +/- 1.03 0.000% * 0.3842% (0.69 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.03 A, kept. Peak 2831 (6.72, 1.98, 42.52 ppm): 2 chemical-shift based assignments, quality = 0.63, support = 2.96, residual support = 35.7: T HZ PHE 72 - HB2 LEU 67 2.84 +/- 0.54 99.994% * 99.9822% (0.63 10.00 2.96 35.67) = 100.000% kept HZ2 TRP 27 - HB2 LEU 67 15.50 +/- 0.67 0.006% * 0.0178% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 2832 (3.78, 2.11, 31.99 ppm): 6 chemical-shift based assignments, quality = 0.563, support = 3.93, residual support = 65.0: O T HA VAL 24 - HB VAL 24 2.83 +/- 0.26 85.845% * 93.5154% (0.57 10.00 3.97 65.60) = 99.112% kept O HD2 PRO 68 - HB2 PRO 68 3.87 +/- 0.06 14.151% * 5.0856% (0.11 1.00 5.47 36.36) = 0.888% HA LYS+ 38 - HB2 PRO 68 15.70 +/- 1.31 0.004% * 0.1300% (0.79 1.00 0.02 0.02) = 0.000% T HA VAL 24 - HB2 PRO 68 24.80 +/- 0.94 0.000% * 1.1480% (0.70 10.00 0.02 0.02) = 0.000% HA LYS+ 38 - HB VAL 24 20.70 +/- 0.40 0.001% * 0.1059% (0.64 1.00 0.02 0.02) = 0.000% HD2 PRO 68 - HB VAL 24 26.84 +/- 1.21 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 = 3.37, residual support = 65.6: O T QG1 VAL 24 - HB VAL 24 2.12 +/- 0.02 99.990% * 98.0584% (0.63 10.00 3.37 65.60) = 100.000% kept HB3 LEU 31 - HB VAL 24 11.89 +/- 0.28 0.003% * 0.0730% (0.47 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HB2 PRO 68 14.15 +/- 0.90 0.001% * 0.0844% (0.54 1.00 0.02 0.02) = 0.000% T QG1 VAL 24 - HB2 PRO 68 23.07 +/- 0.84 0.000% * 1.2037% (0.77 10.00 0.02 0.02) = 0.000% QB ALA 20 - HB VAL 24 11.78 +/- 0.26 0.003% * 0.0210% (0.13 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HB2 PRO 68 16.37 +/- 0.83 0.001% * 0.0791% (0.51 1.00 0.02 0.02) = 0.000% QB ALA 20 - HB2 PRO 68 15.15 +/- 1.51 0.001% * 0.0258% (0.17 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HB2 PRO 68 19.05 +/- 0.67 0.000% * 0.0896% (0.57 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB2 PRO 68 23.39 +/- 2.12 0.000% * 0.1278% (0.82 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HB VAL 24 20.84 +/- 0.59 0.000% * 0.0644% (0.41 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HB VAL 24 26.62 +/- 1.28 0.000% * 0.0687% (0.44 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB VAL 24 31.99 +/- 1.05 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 = 0.32, support = 6.0, residual support = 34.3: HN GLU- 25 - HB VAL 24 2.97 +/- 0.64 65.324% * 44.7805% (0.31 5.85 38.68) = 61.855% kept O HN ASN 69 - HB2 PRO 68 3.49 +/- 0.71 33.532% * 53.7879% (0.34 6.25 27.24) = 38.138% kept HN ASN 28 - HB VAL 24 5.74 +/- 0.22 1.136% * 0.3293% (0.66 0.02 13.09) = 0.008% HN ASP- 44 - HB VAL 24 14.85 +/- 0.76 0.005% * 0.1661% (0.33 0.02 0.02) = 0.000% HN ASP- 44 - HB2 PRO 68 16.42 +/- 0.69 0.002% * 0.2039% (0.41 0.02 0.02) = 0.000% HN ASN 28 - HB2 PRO 68 22.63 +/- 0.87 0.000% * 0.4042% (0.81 0.02 0.02) = 0.000% HN GLU- 25 - HB2 PRO 68 26.18 +/- 1.07 0.000% * 0.1878% (0.37 0.02 0.02) = 0.000% HN ASN 69 - HB VAL 24 25.62 +/- 0.51 0.000% * 0.1403% (0.28 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.02 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 2.45 +/- 0.12 100.000% * 99.4784% (0.33 4.68 65.60) = 100.000% kept HN VAL 24 - HB2 PRO 68 26.41 +/- 1.07 0.000% * 0.5216% (0.41 0.02 0.02) = 0.000% Distance limit 2.99 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 = 3.18, residual support = 36.4: O HD3 PRO 68 - HG2 PRO 68 2.57 +/- 0.30 99.997% * 97.0073% (0.57 3.18 36.36) = 100.000% kept HB2 PHE 59 - HG2 PRO 68 16.35 +/- 0.86 0.002% * 0.3556% (0.33 0.02 0.02) = 0.000% QB PHE 55 - HG2 PRO 68 20.73 +/- 0.94 0.000% * 0.5583% (0.52 0.02 0.02) = 0.000% HB3 CYS 53 - HG2 PRO 68 23.03 +/- 1.17 0.000% * 0.7161% (0.67 0.02 0.02) = 0.000% HD3 PRO 93 - HG2 PRO 68 25.79 +/- 0.84 0.000% * 0.6337% (0.60 0.02 0.02) = 0.000% HD2 ARG+ 54 - HG2 PRO 68 26.29 +/- 1.64 0.000% * 0.7289% (0.69 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 = 3.08, residual support = 36.4: O HD2 PRO 68 - HG2 PRO 68 2.61 +/- 0.28 99.979% * 98.8468% (0.63 3.08 36.36) = 100.000% kept HA ALA 61 - HG2 PRO 68 12.22 +/- 1.29 0.017% * 0.5308% (0.52 0.02 0.02) = 0.000% HA LYS+ 38 - HG2 PRO 68 16.08 +/- 2.35 0.002% * 0.1072% (0.11 0.02 0.02) = 0.000% HD3 PRO 58 - HG2 PRO 68 18.31 +/- 1.01 0.001% * 0.0940% (0.09 0.02 0.02) = 0.000% HA VAL 24 - HG2 PRO 68 25.39 +/- 0.92 0.000% * 0.4213% (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 = 0.572, support = 4.81, residual support = 91.5: O HD3 PRO 68 - HG3 PRO 68 2.64 +/- 0.30 55.900% * 34.8780% (0.84 1.00 4.73 36.36) = 53.910% kept O T HD2 ARG+ 54 - HG2 ARG+ 54 2.86 +/- 0.16 34.109% * 47.0029% (0.27 10.00 4.98 162.06) = 44.330% kept QB PHE 55 - HG2 ARG+ 54 5.16 +/- 1.50 9.299% * 6.1993% (0.20 1.00 3.44 2.32) = 1.594% kept HB3 CYS 53 - HG2 ARG+ 54 5.80 +/- 0.70 0.631% * 9.5082% (0.26 1.00 4.12 30.57) = 0.166% HD3 PRO 93 - HG2 ARG+ 54 8.64 +/- 0.81 0.048% * 0.0409% (0.23 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HG2 ARG+ 54 10.75 +/- 0.65 0.013% * 0.0229% (0.13 1.00 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HG3 PRO 68 26.71 +/- 1.09 0.000% * 1.7614% (1.00 10.00 0.02 0.02) = 0.000% HB2 PHE 59 - HG3 PRO 68 16.61 +/- 0.71 0.001% * 0.0859% (0.49 1.00 0.02 0.02) = 0.000% QB PHE 55 - HG3 PRO 68 21.01 +/- 0.64 0.000% * 0.1349% (0.76 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HG3 PRO 68 23.42 +/- 1.08 0.000% * 0.1730% (0.98 1.00 0.02 0.02) = 0.000% HD3 PRO 93 - HG3 PRO 68 26.11 +/- 1.03 0.000% * 0.1531% (0.87 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HG2 ARG+ 54 23.44 +/- 1.01 0.000% * 0.0393% (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 = 36.4: O HD2 PRO 68 - HG3 PRO 68 2.55 +/- 0.28 99.828% * 98.1126% (0.92 1.00 4.63 36.36) = 100.000% kept HA ALA 61 - HG3 PRO 68 12.64 +/- 0.97 0.009% * 0.3510% (0.76 1.00 0.02 0.02) = 0.000% HD3 PRO 58 - HG2 ARG+ 54 7.79 +/- 0.81 0.155% * 0.0166% (0.04 1.00 0.02 0.02) = 0.000% T HA LYS+ 38 - HG3 PRO 68 16.06 +/- 1.44 0.003% * 0.7087% (0.15 10.00 0.02 0.02) = 0.000% HA ALA 61 - HG2 ARG+ 54 14.01 +/- 0.67 0.004% * 0.0937% (0.20 1.00 0.02 0.02) = 0.000% HD3 PRO 58 - HG3 PRO 68 18.64 +/- 0.57 0.001% * 0.0622% (0.14 1.00 0.02 0.02) = 0.000% HA VAL 24 - HG3 PRO 68 25.71 +/- 0.74 0.000% * 0.2786% (0.61 1.00 0.02 0.02) = 0.000% HD2 PRO 68 - HG2 ARG+ 54 24.56 +/- 0.84 0.000% * 0.1131% (0.25 1.00 0.02 0.02) = 0.000% HA VAL 24 - HG2 ARG+ 54 25.19 +/- 1.03 0.000% * 0.0743% (0.16 1.00 0.02 0.02) = 0.000% T HA LYS+ 38 - HG2 ARG+ 54 31.98 +/- 0.57 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 = 5.1, residual support = 36.4: O T HD3 PRO 68 - HD2 PRO 68 1.75 +/- 0.00 98.728% * 98.5022% (0.98 10.00 5.10 36.36) = 100.000% kept HB2 PHE 59 - HD3 PRO 58 3.81 +/- 0.24 1.000% * 0.0070% (0.07 1.00 0.02 37.72) = 0.000% QB PHE 55 - HD3 PRO 58 4.84 +/- 0.38 0.243% * 0.0076% (0.08 1.00 0.02 0.02) = 0.000% T HD3 PRO 93 - HD3 PRO 58 10.14 +/- 0.55 0.003% * 0.0732% (0.07 10.00 0.02 0.02) = 0.000% HB3 CYS 53 - HD3 PRO 58 7.42 +/- 0.64 0.020% * 0.0063% (0.06 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HD3 PRO 58 8.90 +/- 0.66 0.006% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HD2 PRO 68 15.19 +/- 0.68 0.000% * 0.0928% (0.92 1.00 0.02 0.02) = 0.000% T HD3 PRO 93 - HD2 PRO 68 24.57 +/- 1.08 0.000% * 0.9698% (0.97 10.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HD3 PRO 58 16.31 +/- 0.43 0.000% * 0.0743% (0.07 10.00 0.02 0.02) = 0.000% QB PHE 55 - HD2 PRO 68 19.95 +/- 0.47 0.000% * 0.1003% (1.00 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HD2 PRO 68 22.08 +/- 0.91 0.000% * 0.0839% (0.84 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HD2 PRO 68 25.75 +/- 0.90 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 = 5.1, residual support = 36.4: O T HD2 PRO 68 - HD3 PRO 68 1.75 +/- 0.00 99.994% * 99.4504% (0.92 10.00 5.10 36.36) = 100.000% kept HA ALA 61 - HD3 PRO 68 10.57 +/- 0.78 0.002% * 0.0823% (0.76 1.00 0.02 0.02) = 0.000% T HD3 PRO 58 - HD3 PRO 93 10.14 +/- 0.55 0.003% * 0.0268% (0.02 10.00 0.02 0.02) = 0.000% T HD3 PRO 58 - HD3 PRO 68 16.31 +/- 0.43 0.000% * 0.1458% (0.14 10.00 0.02 0.02) = 0.000% HA ALA 61 - HD3 PRO 93 15.43 +/- 0.40 0.000% * 0.0151% (0.14 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - HD3 PRO 68 16.12 +/- 1.12 0.000% * 0.0166% (0.15 1.00 0.02 0.02) = 0.000% T HD2 PRO 68 - HD3 PRO 93 24.57 +/- 1.08 0.000% * 0.1826% (0.17 10.00 0.02 0.02) = 0.000% HA VAL 24 - HD3 PRO 68 24.60 +/- 0.70 0.000% * 0.0653% (0.61 1.00 0.02 0.02) = 0.000% HA VAL 24 - HD3 PRO 93 20.77 +/- 0.51 0.000% * 0.0120% (0.11 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - HD3 PRO 93 28.25 +/- 0.30 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 = 4.87, residual support = 17.7: O HA LEU 67 - HD3 PRO 68 2.25 +/- 0.24 99.991% * 99.1312% (0.53 4.87 17.72) = 100.000% kept HA ASP- 76 - HD3 PRO 93 11.27 +/- 0.70 0.008% * 0.1232% (0.16 0.02 0.02) = 0.000% HA ASP- 76 - HD3 PRO 68 22.13 +/- 0.52 0.000% * 0.6709% (0.87 0.02 0.02) = 0.000% HA LEU 67 - HD3 PRO 93 22.79 +/- 0.85 0.000% * 0.0747% (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 = 17.7: O HA LEU 67 - HD2 PRO 68 2.28 +/- 0.11 99.997% * 99.1904% (0.53 4.53 17.72) = 100.000% kept HA ASP- 76 - HD2 PRO 68 22.47 +/- 0.89 0.000% * 0.7220% (0.87 0.02 0.02) = 0.000% HA ASP- 76 - HD3 PRO 58 14.61 +/- 0.64 0.002% * 0.0545% (0.07 0.02 0.02) = 0.000% HA LEU 67 - HD3 PRO 58 15.75 +/- 0.45 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 = 59.9: O HD21 ASN 69 - HB2 ASN 69 2.66 +/- 0.39 99.940% * 97.7644% (0.65 3.63 59.87) = 100.000% kept HN GLN 17 - HB2 ASN 69 9.87 +/- 0.57 0.058% * 0.6950% (0.84 0.02 0.02) = 0.000% HN ALA 61 - HB2 ASN 69 17.05 +/- 0.65 0.002% * 0.2568% (0.31 0.02 0.02) = 0.000% HE3 TRP 87 - HB2 ASN 69 22.25 +/- 0.81 0.000% * 0.5047% (0.61 0.02 0.02) = 0.000% HN TRP 87 - HB2 ASN 69 25.33 +/- 0.77 0.000% * 0.5716% (0.69 0.02 0.02) = 0.000% HN ALA 91 - HB2 ASN 69 28.91 +/- 0.75 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 = 5.47, residual support = 59.9: O HN ASN 69 - HB2 ASN 69 3.42 +/- 0.39 99.968% * 99.7864% (0.97 5.47 59.87) = 100.000% kept HN GLY 101 - HB2 ASN 69 13.99 +/- 1.05 0.030% * 0.0583% (0.15 0.02 0.02) = 0.000% HN ASN 28 - HB2 ASN 69 20.83 +/- 1.00 0.003% * 0.1553% (0.41 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.01 A, kept. Peak 2848 (7.69, 2.81, 37.49 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 3.6, residual support = 59.9: O HD21 ASN 69 - HB3 ASN 69 3.37 +/- 0.43 99.777% * 98.7942% (0.99 3.60 59.87) = 99.999% kept HN GLN 17 - HB3 ASN 69 9.82 +/- 0.75 0.221% * 0.5432% (0.98 0.02 0.02) = 0.001% HN TRP 87 - HB3 ASN 69 25.80 +/- 0.48 0.001% * 0.5529% (1.00 0.02 0.02) = 0.000% HE3 TRP 87 - HB3 ASN 69 22.74 +/- 0.62 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 = 4.96, residual support = 59.9: O HN ASN 69 - HB3 ASN 69 3.27 +/- 0.48 99.979% * 99.7645% (0.97 4.96 59.87) = 100.000% kept HN GLY 101 - HB3 ASN 69 14.57 +/- 0.81 0.019% * 0.0643% (0.15 0.02 0.02) = 0.000% HN ASN 28 - HB3 ASN 69 21.35 +/- 0.62 0.002% * 0.1713% (0.41 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.02 A, kept. Peak 2850 (7.71, 4.68, 53.57 ppm): 7 chemical-shift based assignments, quality = 0.198, support = 3.07, residual support = 59.9: HD21 ASN 69 - HA ASN 69 3.70 +/- 0.10 98.558% * 89.7867% (0.20 3.07 59.87) = 99.983% kept HN GLN 17 - HA ASN 69 7.63 +/- 0.62 1.416% * 1.0077% (0.34 0.02 0.02) = 0.016% HN ALA 61 - HA ASN 69 15.60 +/- 0.28 0.018% * 2.3656% (0.80 0.02 0.02) = 0.000% HE3 TRP 87 - HA ASN 69 21.93 +/- 0.53 0.002% * 2.9282% (0.99 0.02 0.02) = 0.000% HN TRP 27 - HA ASN 69 19.88 +/- 0.50 0.004% * 1.1088% (0.38 0.02 0.02) = 0.000% HN ALA 91 - HA ASN 69 27.93 +/- 0.66 0.001% * 2.1453% (0.73 0.02 0.02) = 0.000% HN TRP 87 - HA ASN 69 24.67 +/- 0.44 0.001% * 0.6577% (0.22 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.07 A, kept. Peak 2851 (6.35, 4.68, 53.57 ppm): 1 chemical-shift based assignment, quality = 0.897, support = 0.02, residual support = 0.02: HZ3 TRP 27 - HA ASN 69 15.07 +/- 0.49 100.000% *100.0000% (0.90 0.02 0.02) = 100.000% kept Distance limit 3.45 A violated in 20 structures by 11.62 A, eliminated. Peak unassigned. Peak 2852 (1.31, 4.01, 61.79 ppm): 21 chemical-shift based assignments, quality = 0.345, support = 0.0198, residual support = 0.0198: T QB ALA 88 - HB2 SER 82 10.20 +/- 0.40 4.088% * 37.0886% (0.42 10.00 0.02 0.02) = 40.028% kept QG2 THR 77 - HA SER 48 6.35 +/- 0.61 64.307% * 1.9923% (0.23 1.00 0.02 0.02) = 33.824% kept HG2 LYS+ 99 - HA VAL 70 8.36 +/- 0.66 13.972% * 3.6274% (0.41 1.00 0.02 0.02) = 13.379% kept QG2 THR 77 - HB2 SER 82 9.98 +/- 0.48 4.751% * 4.2379% (0.48 1.00 0.02 0.02) = 5.316% kept HG2 LYS+ 38 - HA VAL 70 11.23 +/- 0.38 2.218% * 4.6421% (0.53 1.00 0.02 0.02) = 2.718% kept T QB ALA 88 - HA SER 48 14.84 +/- 0.95 0.397% * 17.4364% (0.20 10.00 0.02 0.02) = 1.829% kept QG2 THR 23 - HB2 SER 82 9.23 +/- 0.85 7.187% * 0.9519% (0.11 1.00 0.02 0.02) = 1.806% kept HB2 LEU 31 - HA VAL 70 13.28 +/- 0.56 0.825% * 1.3614% (0.15 1.00 0.02 0.02) = 0.296% QG2 THR 77 - HA VAL 70 18.21 +/- 0.29 0.122% * 8.7452% (0.99 1.00 0.02 0.02) = 0.281% HB2 LEU 31 - HB2 SER 82 12.85 +/- 1.16 1.125% * 0.6597% (0.07 1.00 0.02 0.02) = 0.196% QB ALA 88 - HA VAL 70 20.10 +/- 0.50 0.069% * 7.6536% (0.87 1.00 0.02 0.02) = 0.139% QG2 THR 23 - HA SER 48 13.90 +/- 0.36 0.619% * 0.4475% (0.05 1.00 0.02 0.02) = 0.073% QG2 THR 23 - HA VAL 70 18.46 +/- 0.63 0.118% * 1.9644% (0.22 1.00 0.02 0.02) = 0.061% HG2 LYS+ 38 - HB2 SER 82 23.67 +/- 1.06 0.026% * 2.2495% (0.25 1.00 0.02 0.02) = 0.016% HG2 LYS+ 99 - HB2 SER 82 23.90 +/- 1.22 0.025% * 1.7578% (0.20 1.00 0.02 0.02) = 0.011% HG2 LYS+ 111 - HA VAL 70 24.20 +/- 0.41 0.022% * 1.7461% (0.20 1.00 0.02 0.02) = 0.010% HG2 LYS+ 111 - HA SER 48 19.64 +/- 0.75 0.074% * 0.3978% (0.05 1.00 0.02 0.02) = 0.008% HG2 LYS+ 111 - HB2 SER 82 24.81 +/- 0.54 0.019% * 0.8462% (0.10 1.00 0.02 0.02) = 0.004% HB2 LEU 31 - HA SER 48 23.46 +/- 0.44 0.026% * 0.3102% (0.04 1.00 0.02 0.02) = 0.002% HG2 LYS+ 99 - HA SER 48 29.47 +/- 0.65 0.007% * 0.8264% (0.09 1.00 0.02 0.02) = 0.001% HG2 LYS+ 38 - HA SER 48 32.68 +/- 0.40 0.004% * 1.0576% (0.12 1.00 0.02 0.02) = 0.001% Distance limit 3.37 A violated in 20 structures by 2.54 A, eliminated. Peak unassigned. Peak 2853 (8.14, 4.01, 61.79 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 5.17, residual support = 32.4: O HN LEU 71 - HA VAL 70 2.28 +/- 0.02 99.989% * 99.0682% (0.87 5.17 32.41) = 100.000% kept HN THR 26 - HB2 SER 82 10.95 +/- 0.95 0.010% * 0.0534% (0.12 0.02 0.02) = 0.000% HN THR 26 - HA VAL 70 18.98 +/- 0.45 0.000% * 0.1101% (0.25 0.02 0.02) = 0.000% HN GLU- 114 - HA VAL 70 21.84 +/- 0.45 0.000% * 0.2149% (0.49 0.02 0.02) = 0.000% HN LEU 71 - HB2 SER 82 21.58 +/- 1.05 0.000% * 0.1856% (0.42 0.02 0.02) = 0.000% HN GLN 116 - HA VAL 70 19.47 +/- 0.42 0.000% * 0.0598% (0.14 0.02 0.02) = 0.000% HN GLU- 114 - HA SER 48 21.56 +/- 0.51 0.000% * 0.0490% (0.11 0.02 0.02) = 0.000% HN THR 26 - HA SER 48 19.61 +/- 0.43 0.000% * 0.0251% (0.06 0.02 0.02) = 0.000% HN LEU 71 - HA SER 48 24.45 +/- 0.34 0.000% * 0.0873% (0.20 0.02 0.02) = 0.000% HN GLU- 114 - HB2 SER 82 27.02 +/- 0.53 0.000% * 0.1042% (0.24 0.02 0.02) = 0.000% HN GLN 116 - HA SER 48 21.84 +/- 0.46 0.000% * 0.0136% (0.03 0.02 0.02) = 0.000% HN GLN 116 - HB2 SER 82 28.02 +/- 0.73 0.000% * 0.0290% (0.07 0.02 0.02) = 0.000% Distance limit 2.81 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 = 0.965, support = 3.3, residual support = 35.0: T HZ PHE 72 - HB VAL 70 3.68 +/- 0.67 49.679% * 95.0245% (1.00 10.00 3.30 35.04) = 95.268% kept QD PHE 72 - HB VAL 70 3.72 +/- 0.69 49.110% * 4.7738% (0.31 1.00 3.25 35.04) = 4.731% kept T HZ PHE 72 - QG GLN 17 10.03 +/- 0.67 0.129% * 0.1765% (0.19 10.00 0.02 0.02) = 0.000% QD PHE 72 - QG GLN 17 7.02 +/- 0.38 1.043% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% QE PHE 45 - HB VAL 70 13.29 +/- 0.55 0.021% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% QE PHE 45 - QG GLN 17 14.08 +/- 0.61 0.018% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 1 structures by 0.06 A, kept. Peak 2855 (7.00, 2.20, 34.17 ppm): 6 chemical-shift based assignments, quality = 0.726, support = 3.3, residual support = 35.0: QE PHE 72 - HB VAL 70 2.31 +/- 0.63 99.836% * 98.5990% (0.73 3.30 35.04) = 100.000% kept QE PHE 72 - QG GLN 17 8.28 +/- 0.51 0.136% * 0.1111% (0.13 0.02 0.02) = 0.000% QD PHE 95 - HB VAL 70 11.60 +/- 0.53 0.015% * 0.3090% (0.38 0.02 0.02) = 0.000% QD PHE 95 - QG GLN 17 12.99 +/- 0.46 0.009% * 0.0574% (0.07 0.02 0.02) = 0.000% HN ALA 47 - HB VAL 70 20.54 +/- 0.67 0.000% * 0.7788% (0.95 0.02 0.02) = 0.000% HN ALA 47 - QG GLN 17 16.43 +/- 0.46 0.002% * 0.1447% (0.18 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 1 structures by 0.05 A, kept. Peak 2856 (7.99, 2.20, 34.17 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 4.31, residual support = 81.4: O HN VAL 70 - HB VAL 70 2.50 +/- 0.26 99.929% * 99.6928% (0.76 4.31 81.44) = 100.000% kept HN VAL 70 - QG GLN 17 9.11 +/- 0.85 0.070% * 0.0859% (0.14 0.02 0.02) = 0.000% HN GLU- 79 - HB VAL 70 22.32 +/- 0.54 0.000% * 0.1867% (0.31 0.02 0.02) = 0.000% HN GLU- 79 - QG GLN 17 17.53 +/- 0.80 0.001% * 0.0347% (0.06 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 2857 (8.01, 0.86, 24.07 ppm): 3 chemical-shift based assignments, quality = 0.278, support = 4.83, residual support = 81.4: HN VAL 70 - QG1 VAL 70 2.34 +/- 0.44 99.996% * 98.2802% (0.28 4.83 81.44) = 100.000% kept HN THR 94 - QG1 VAL 70 14.98 +/- 0.87 0.003% * 0.5488% (0.38 0.02 0.02) = 0.000% HN GLU- 79 - QG1 VAL 70 19.62 +/- 0.93 0.001% * 1.1709% (0.80 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.01 A, kept. Peak 2859 (8.93, 0.19, 22.28 ppm): 3 chemical-shift based assignments, quality = 0.347, support = 1.26, residual support = 1.2: HN VAL 42 - QG2 VAL 70 3.47 +/- 0.30 95.613% * 57.2951% (0.35 1.27 1.24) = 97.424% kept HN LEU 73 - QG2 VAL 70 6.08 +/- 0.44 3.472% * 41.3570% (0.35 0.92 0.02) = 2.554% kept HN ILE 19 - QG2 VAL 70 7.58 +/- 0.55 0.915% * 1.3478% (0.52 0.02 0.02) = 0.022% Distance limit 3.68 A violated in 0 structures by 0.05 A, kept. Peak 2860 (1.46, 0.19, 22.28 ppm): 11 chemical-shift based assignments, quality = 0.435, support = 3.99, residual support = 32.8: T HG LEU 40 - QG2 VAL 70 2.66 +/- 0.70 44.885% * 69.5263% (0.54 10.00 4.00 32.77) = 68.201% kept T HB3 LEU 40 - QG2 VAL 70 2.56 +/- 0.80 50.785% * 28.6467% (0.22 10.00 3.99 32.77) = 31.795% kept HG LEU 67 - QG2 VAL 70 4.75 +/- 0.97 0.983% * 0.0691% (0.53 1.00 0.02 0.44) = 0.001% HB3 LEU 67 - QG2 VAL 70 3.79 +/- 0.96 3.232% * 0.0194% (0.15 1.00 0.02 0.44) = 0.001% T HG LEU 73 - QG2 VAL 70 6.62 +/- 0.62 0.071% * 0.4508% (0.35 10.00 0.02 0.02) = 0.001% T HB3 LEU 115 - QG2 VAL 70 12.48 +/- 0.67 0.001% * 0.6953% (0.54 10.00 0.02 0.02) = 0.000% QG LYS+ 66 - QG2 VAL 70 8.03 +/- 0.68 0.024% * 0.0312% (0.24 1.00 0.02 0.02) = 0.000% T HG LEU 115 - QG2 VAL 70 13.45 +/- 0.96 0.001% * 0.4508% (0.35 10.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QG2 VAL 70 11.12 +/- 0.98 0.004% * 0.0533% (0.41 1.00 0.02 0.02) = 0.000% QB ALA 120 - QG2 VAL 70 10.35 +/- 0.43 0.004% * 0.0451% (0.35 1.00 0.02 0.02) = 0.000% QB ALA 61 - QG2 VAL 70 9.40 +/- 0.60 0.008% * 0.0122% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 2861 (6.70, 0.19, 22.28 ppm): 3 chemical-shift based assignments, quality = 0.402, support = 2.72, residual support = 35.0: T QD PHE 72 - QG2 VAL 70 2.95 +/- 0.59 63.243% * 53.1587% (0.43 10.00 1.84 35.04) = 66.189% kept T HZ PHE 72 - QG2 VAL 70 3.32 +/- 0.62 36.697% * 46.7974% (0.35 10.00 4.44 35.04) = 33.811% kept QE PHE 45 - QG2 VAL 70 9.90 +/- 0.38 0.061% * 0.0439% (0.33 1.00 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 1 structures by 0.04 A, kept. Peak 2862 (6.99, 0.19, 22.28 ppm): 3 chemical-shift based assignments, quality = 0.536, support = 4.44, residual support = 35.0: QE PHE 72 - QG2 VAL 70 2.23 +/- 0.64 99.991% * 99.6110% (0.54 4.44 35.04) = 100.000% kept HD22 ASN 28 - QG2 VAL 70 13.18 +/- 0.55 0.007% * 0.1530% (0.18 0.02 0.02) = 0.000% HN ALA 47 - QG2 VAL 70 16.71 +/- 0.48 0.002% * 0.2360% (0.28 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.01 A, kept. Peak 2863 (8.16, 0.19, 22.28 ppm): 5 chemical-shift based assignments, quality = 0.507, support = 6.46, residual support = 32.4: HN LEU 71 - QG2 VAL 70 2.32 +/- 0.24 99.978% * 99.3863% (0.51 6.46 32.41) = 100.000% kept HN THR 118 - QG2 VAL 70 11.85 +/- 0.29 0.007% * 0.0905% (0.15 0.02 0.02) = 0.000% HN PHE 60 - QG2 VAL 70 10.65 +/- 0.48 0.012% * 0.0440% (0.07 0.02 0.02) = 0.000% HN GLN 116 - QG2 VAL 70 14.05 +/- 0.35 0.002% * 0.1712% (0.28 0.02 0.02) = 0.000% HN GLU- 114 - QG2 VAL 70 15.86 +/- 0.38 0.001% * 0.3079% (0.51 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.01 A, kept. Peak 2864 (6.70, 0.86, 24.07 ppm): 3 chemical-shift based assignments, quality = 0.657, support = 2.01, residual support = 35.0: T HZ PHE 72 - QG1 VAL 70 3.71 +/- 0.79 66.586% * 87.8469% (0.65 10.00 2.00 35.04) = 93.565% kept QD PHE 72 - QG1 VAL 70 4.33 +/- 0.93 33.327% * 12.0707% (0.80 1.00 2.22 35.04) = 6.435% kept QE PHE 45 - QG1 VAL 70 11.69 +/- 0.78 0.087% * 0.0824% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.15 A, kept. Peak 2865 (4.88, 1.80, 44.15 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 0.75, residual support = 2.75: HA VAL 41 - HB2 LEU 71 3.48 +/- 0.24 99.944% * 95.8609% (0.92 0.75 2.75) = 99.999% kept HA HIS 122 - HB2 LEU 71 13.40 +/- 0.85 0.035% * 2.6725% (0.97 0.02 0.02) = 0.001% HA PHE 45 - HB2 LEU 71 14.58 +/- 0.36 0.020% * 1.0393% (0.38 0.02 0.02) = 0.000% HA MET 92 - HB2 LEU 71 23.31 +/- 0.54 0.001% * 0.4273% (0.15 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.08 A, kept. Peak 2866 (8.16, 1.80, 44.15 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 6.38, residual support = 138.0: O HN LEU 71 - HB2 LEU 71 2.56 +/- 0.29 99.996% * 99.3795% (0.95 6.38 138.04) = 100.000% kept HN PHE 60 - HB2 LEU 71 15.42 +/- 0.36 0.003% * 0.0445% (0.14 0.02 0.02) = 0.000% HN GLU- 114 - HB2 LEU 71 22.99 +/- 0.44 0.000% * 0.3113% (0.95 0.02 0.02) = 0.000% HN THR 118 - HB2 LEU 71 18.75 +/- 0.36 0.001% * 0.0915% (0.28 0.02 0.02) = 0.000% HN GLN 116 - HB2 LEU 71 21.17 +/- 0.45 0.000% * 0.1732% (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 = 6.31, residual support = 138.0: O HN LEU 71 - HB3 LEU 71 2.85 +/- 0.60 99.990% * 99.3718% (0.95 6.31 138.04) = 100.000% kept HN PHE 60 - HB3 LEU 71 15.74 +/- 0.43 0.007% * 0.0451% (0.14 0.02 0.02) = 0.000% HN GLU- 114 - HB3 LEU 71 23.63 +/- 0.40 0.001% * 0.3152% (0.95 0.02 0.02) = 0.000% HN THR 118 - HB3 LEU 71 19.39 +/- 0.34 0.002% * 0.0926% (0.28 0.02 0.02) = 0.000% HN GLN 116 - HB3 LEU 71 21.70 +/- 0.40 0.001% * 0.1753% (0.53 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 = 4.5, residual support = 138.0: O HB2 LEU 71 - HG LEU 71 2.50 +/- 0.09 98.560% * 97.2679% (0.97 4.50 138.04) = 99.998% kept HB VAL 41 - HG LEU 71 6.28 +/- 1.10 0.674% * 0.2180% (0.49 0.02 2.75) = 0.002% HB3 GLN 17 - HG13 ILE 19 6.87 +/- 1.10 0.468% * 0.0313% (0.07 0.02 0.02) = 0.000% HB2 LEU 71 - HG13 ILE 19 7.63 +/- 1.23 0.218% * 0.0620% (0.14 0.02 0.02) = 0.000% HB3 GLN 17 - HG LEU 71 10.88 +/- 0.98 0.017% * 0.2180% (0.49 0.02 0.02) = 0.000% QB LYS+ 65 - HG LEU 71 13.27 +/- 0.67 0.005% * 0.4391% (0.98 0.02 0.02) = 0.000% QB LYS+ 66 - HG LEU 71 12.85 +/- 0.78 0.006% * 0.3077% (0.69 0.02 0.02) = 0.000% QB LYS+ 102 - HG LEU 71 14.13 +/- 0.85 0.003% * 0.4479% (1.00 0.02 0.02) = 0.000% HB VAL 41 - HG13 ILE 19 10.49 +/- 1.75 0.030% * 0.0313% (0.07 0.02 0.02) = 0.000% QB LYS+ 65 - HG13 ILE 19 11.94 +/- 0.36 0.009% * 0.0629% (0.14 0.02 0.02) = 0.000% HG12 ILE 103 - HG LEU 71 14.29 +/- 0.58 0.003% * 0.1528% (0.34 0.02 0.02) = 0.000% QB LYS+ 66 - HG13 ILE 19 13.54 +/- 0.55 0.004% * 0.0441% (0.10 0.02 0.02) = 0.000% HG2 PRO 93 - HG LEU 71 22.85 +/- 1.20 0.000% * 0.4135% (0.92 0.02 0.02) = 0.000% QB LYS+ 102 - HG13 ILE 19 18.62 +/- 1.20 0.001% * 0.0642% (0.14 0.02 0.02) = 0.000% HG LEU 123 - HG LEU 71 19.10 +/- 1.14 0.001% * 0.0691% (0.15 0.02 0.02) = 0.000% HG12 ILE 103 - HG13 ILE 19 17.75 +/- 1.17 0.001% * 0.0219% (0.05 0.02 0.02) = 0.000% HG2 PRO 93 - HG13 ILE 19 21.51 +/- 0.57 0.000% * 0.0593% (0.13 0.02 0.02) = 0.000% HB3 PRO 52 - HG LEU 71 26.84 +/- 1.06 0.000% * 0.0691% (0.15 0.02 0.02) = 0.000% HG LEU 123 - HG13 ILE 19 20.80 +/- 1.15 0.000% * 0.0099% (0.02 0.02 0.02) = 0.000% HB3 PRO 52 - HG13 ILE 19 24.83 +/- 0.51 0.000% * 0.0099% (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 = 6.8, residual support = 138.0: HN LEU 71 - QD2 LEU 71 3.69 +/- 0.17 99.907% * 99.7053% (0.87 6.80 138.04) = 100.000% kept HN THR 26 - QD2 LEU 71 12.14 +/- 0.45 0.085% * 0.0843% (0.25 0.02 0.02) = 0.000% HN GLU- 114 - QD2 LEU 71 20.87 +/- 0.34 0.003% * 0.1646% (0.49 0.02 0.02) = 0.000% HN GLN 116 - QD2 LEU 71 19.01 +/- 0.36 0.006% * 0.0458% (0.14 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.05 A, kept. Peak 2874 (9.37, 0.96, 23.45 ppm): 2 chemical-shift based assignments, quality = 0.726, support = 4.31, residual support = 12.8: HN PHE 72 - QD2 LEU 71 3.16 +/- 0.16 99.981% * 99.4692% (0.73 4.31 12.85) = 100.000% kept HN LEU 104 - QD2 LEU 71 13.26 +/- 0.38 0.019% * 0.5308% (0.84 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.05 A, kept. Peak 2875 (8.96, 5.27, 56.60 ppm): 4 chemical-shift based assignments, quality = 0.612, support = 4.59, residual support = 34.1: O HN LEU 73 - HA PHE 72 2.29 +/- 0.04 60.530% * 79.8709% (0.61 5.11 38.63) = 86.371% kept HN VAL 42 - HA PHE 72 2.49 +/- 0.22 38.627% * 19.7484% (0.61 1.26 5.74) = 13.628% kept HN ILE 19 - HA PHE 72 4.73 +/- 0.31 0.842% * 0.0683% (0.13 0.02 0.02) = 0.001% HN LYS+ 106 - HA PHE 72 14.24 +/- 0.26 0.001% * 0.3123% (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 = 4.81, residual support = 84.4: O HN PHE 72 - HA PHE 72 2.93 +/- 0.00 99.973% * 99.9110% (0.71 4.81 84.43) = 100.000% kept HN LEU 104 - HA PHE 72 11.53 +/- 0.30 0.027% * 0.0890% (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 = 0.371, support = 2.51, residual support = 38.6: HG LEU 73 - HA PHE 72 3.76 +/- 0.55 90.366% * 89.0590% (0.37 2.51 38.63) = 99.861% kept HG12 ILE 19 - HA PHE 72 7.59 +/- 0.97 5.207% * 1.4055% (0.74 0.02 0.02) = 0.091% HB3 LEU 67 - HA PHE 72 7.53 +/- 0.98 1.728% * 1.2633% (0.66 0.02 35.67) = 0.027% HB3 LYS+ 74 - HA PHE 72 7.91 +/- 0.37 1.019% * 0.5987% (0.31 0.02 0.02) = 0.008% QB ALA 61 - HA PHE 72 9.33 +/- 0.32 0.360% * 1.4055% (0.74 0.02 0.02) = 0.006% QB LEU 98 - HA PHE 72 7.87 +/- 0.35 1.023% * 0.2882% (0.15 0.02 0.02) = 0.004% QG LYS+ 66 - HA PHE 72 11.06 +/- 0.57 0.136% * 1.0004% (0.52 0.02 0.35) = 0.002% HG LEU 80 - HA PHE 72 13.26 +/- 0.90 0.048% * 1.4531% (0.76 0.02 0.02) = 0.001% HB2 LEU 80 - HA PHE 72 13.98 +/- 0.71 0.033% * 0.8833% (0.46 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA PHE 72 14.49 +/- 2.28 0.043% * 0.6529% (0.34 0.02 0.02) = 0.000% QB ALA 110 - HA PHE 72 15.34 +/- 0.26 0.018% * 1.4435% (0.76 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA PHE 72 15.50 +/- 0.76 0.017% * 0.5466% (0.29 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 1 structures by 0.41 A, kept. Peak 2878 (0.78, 2.83, 40.30 ppm): 6 chemical-shift based assignments, quality = 0.819, support = 5.58, residual support = 38.6: QD2 LEU 73 - HB2 PHE 72 4.07 +/- 0.11 94.002% * 98.9690% (0.82 5.58 38.63) = 99.994% kept QG1 VAL 43 - HB2 PHE 72 7.05 +/- 0.58 3.842% * 0.0716% (0.17 0.02 0.02) = 0.003% QG1 VAL 41 - HB2 PHE 72 7.98 +/- 0.40 1.830% * 0.1234% (0.28 0.02 0.02) = 0.002% HG LEU 31 - HB2 PHE 72 11.72 +/- 0.81 0.187% * 0.3245% (0.75 0.02 0.02) = 0.001% QD1 ILE 56 - HB2 PHE 72 12.70 +/- 0.61 0.105% * 0.3492% (0.81 0.02 0.02) = 0.000% HG3 LYS+ 121 - HB2 PHE 72 15.66 +/- 1.26 0.033% * 0.1622% (0.37 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 5 structures by 0.53 A, kept. Peak 2879 (0.40, 2.83, 40.30 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 2.6, residual support = 42.7: T QB ALA 64 - HB2 PHE 72 2.73 +/- 0.30 99.994% * 99.9825% (0.84 10.00 2.60 42.67) = 100.000% kept QB ALA 47 - HB2 PHE 72 14.66 +/- 0.75 0.006% * 0.0175% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.49 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 = 0.654, support = 5.21, residual support = 32.4: QD2 LEU 73 - HB3 PHE 72 4.47 +/- 0.19 19.868% * 93.7126% (0.72 6.16 38.63) = 82.334% kept QG2 VAL 18 - HB3 PHE 72 3.41 +/- 0.55 77.871% * 5.1234% (0.33 0.75 3.20) = 17.643% kept QG1 VAL 43 - HB3 PHE 72 7.13 +/- 0.57 1.407% * 0.2208% (0.53 0.02 0.02) = 0.014% QG1 VAL 41 - HB3 PHE 72 7.97 +/- 0.41 0.621% * 0.2915% (0.69 0.02 0.02) = 0.008% HG LEU 31 - HB3 PHE 72 11.79 +/- 0.78 0.060% * 0.3444% (0.82 0.02 0.02) = 0.001% QG2 THR 46 - HB3 PHE 72 10.42 +/- 0.74 0.134% * 0.1012% (0.24 0.02 0.02) = 0.001% QD1 ILE 56 - HB3 PHE 72 12.78 +/- 0.76 0.040% * 0.2061% (0.49 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.10 A, kept. Peak 2881 (0.41, 2.28, 40.30 ppm): 2 chemical-shift based assignments, quality = 0.63, support = 2.84, residual support = 42.7: T QB ALA 64 - HB3 PHE 72 2.73 +/- 0.42 99.975% * 99.9693% (0.63 10.00 2.84 42.67) = 100.000% kept QD1 LEU 115 - HB3 PHE 72 12.44 +/- 0.98 0.025% * 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 = 0.75, residual support = 3.2: T HA VAL 18 - HB2 PHE 72 2.56 +/- 0.52 99.642% * 97.7542% (0.47 10.00 0.75 3.20) = 99.999% kept HA VAL 70 - HB2 PHE 72 7.73 +/- 0.53 0.208% * 0.4513% (0.82 1.00 0.02 35.04) = 0.001% HA1 GLY 16 - HB2 PHE 72 8.34 +/- 0.83 0.127% * 0.1280% (0.23 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HB2 PHE 72 13.84 +/- 0.43 0.006% * 0.3519% (0.64 1.00 0.02 0.02) = 0.000% HB2 SER 37 - HB2 PHE 72 13.36 +/- 0.85 0.008% * 0.2793% (0.51 1.00 0.02 0.02) = 0.000% HA GLN 116 - HB2 PHE 72 15.96 +/- 0.65 0.004% * 0.4513% (0.82 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HB2 PHE 72 15.27 +/- 0.37 0.004% * 0.2793% (0.51 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB2 PHE 72 19.77 +/- 1.01 0.001% * 0.2241% (0.41 1.00 0.02 0.02) = 0.000% HA SER 48 - HB2 PHE 72 18.49 +/- 0.82 0.001% * 0.0806% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 2883 (4.03, 2.28, 40.30 ppm): 8 chemical-shift based assignments, quality = 0.152, support = 1.58, residual support = 3.2: HA VAL 18 - HB3 PHE 72 2.61 +/- 0.63 99.555% * 62.9752% (0.15 1.00 1.58 3.20) = 99.977% kept HA VAL 70 - HB3 PHE 72 7.60 +/- 0.55 0.282% * 2.7655% (0.53 1.00 0.02 35.04) = 0.012% HA1 GLY 16 - HB3 PHE 72 8.20 +/- 1.27 0.132% * 3.3109% (0.63 1.00 0.02 0.02) = 0.007% T HA LYS+ 33 - HB3 PHE 72 13.80 +/- 0.50 0.008% * 14.0730% (0.27 10.00 0.02 0.02) = 0.002% HB2 SER 37 - HB3 PHE 72 13.24 +/- 0.79 0.011% * 4.4693% (0.85 1.00 0.02 0.02) = 0.001% T HA GLU- 29 - HB3 PHE 72 15.29 +/- 0.46 0.005% * 9.0234% (0.17 10.00 0.02 0.02) = 0.001% HA GLN 116 - HB3 PHE 72 15.97 +/- 0.86 0.005% * 2.7655% (0.53 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB3 PHE 72 19.92 +/- 1.03 0.001% * 0.6171% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.01 A, kept. Not enough quality. Peak unassigned. Peak 2884 (6.69, 2.28, 40.30 ppm): 3 chemical-shift based assignments, quality = 0.865, support = 4.55, residual support = 84.4: O T QD PHE 72 - HB3 PHE 72 2.52 +/- 0.17 99.301% * 99.0530% (0.87 10.00 4.55 84.43) = 100.000% kept T QE PHE 45 - HB3 PHE 72 9.95 +/- 0.68 0.028% * 0.9164% (0.80 10.00 0.02 0.02) = 0.000% HZ PHE 72 - HB3 PHE 72 5.84 +/- 0.00 0.671% * 0.0306% (0.27 1.00 0.02 84.43) = 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 = 84.4: O T QD PHE 72 - HB2 PHE 72 2.45 +/- 0.16 99.394% * 99.8767% (0.83 10.00 4.34 84.43) = 100.000% kept HZ PHE 72 - HB2 PHE 72 5.84 +/- 0.00 0.580% * 0.0309% (0.26 1.00 0.02 84.43) = 0.000% QE PHE 45 - HB2 PHE 72 9.80 +/- 0.85 0.027% * 0.0924% (0.77 1.00 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 2886 (9.37, 2.83, 40.30 ppm): 2 chemical-shift based assignments, quality = 0.79, support = 4.74, residual support = 84.4: O HN PHE 72 - HB2 PHE 72 2.98 +/- 0.59 99.979% * 99.7480% (0.79 4.74 84.43) = 100.000% kept HN LEU 104 - HB2 PHE 72 13.60 +/- 0.58 0.021% * 0.2520% (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 = 0.823, support = 0.0198, residual support = 4.46: HB2 GLN 30 - HA LEU 73 5.94 +/- 0.40 63.539% * 10.7462% (0.80 0.02 4.87) = 63.405% kept HG3 GLN 30 - HA LEU 73 7.13 +/- 0.67 22.849% * 13.3017% (0.99 0.02 4.87) = 28.222% kept HB2 GLN 17 - HA LEU 73 8.22 +/- 0.48 9.520% * 6.5324% (0.49 0.02 0.02) = 5.775% kept QB GLU- 15 - HA LEU 73 10.23 +/- 0.60 2.640% * 6.5324% (0.49 0.02 0.02) = 1.601% kept HB3 PRO 68 - HA LEU 73 14.28 +/- 1.44 0.390% * 11.6413% (0.87 0.02 0.02) = 0.422% HB3 GLU- 25 - HA LEU 73 13.95 +/- 0.49 0.383% * 4.1422% (0.31 0.02 0.02) = 0.147% HB3 GLU- 100 - HA LEU 73 17.19 +/- 0.43 0.107% * 11.6413% (0.87 0.02 0.02) = 0.116% HB ILE 119 - HA LEU 73 17.47 +/- 0.74 0.102% * 10.7462% (0.80 0.02 0.02) = 0.102% HB VAL 108 - HA LEU 73 16.84 +/- 1.00 0.126% * 7.5980% (0.57 0.02 0.02) = 0.089% HB2 PRO 93 - HA LEU 73 14.74 +/- 0.50 0.274% * 2.9879% (0.22 0.02 0.02) = 0.076% HB2 ARG+ 54 - HA LEU 73 20.15 +/- 0.59 0.042% * 6.5324% (0.49 0.02 0.02) = 0.026% HB2 LYS+ 111 - HA LEU 73 21.65 +/- 0.38 0.027% * 7.5980% (0.57 0.02 0.02) = 0.019% Distance limit 3.61 A violated in 20 structures by 1.88 A, eliminated. Peak unassigned. Peak 2888 (8.49, 5.57, 52.40 ppm): 5 chemical-shift based assignments, quality = 0.687, support = 5.59, residual support = 41.2: O HN LYS+ 74 - HA LEU 73 2.41 +/- 0.11 99.982% * 98.7686% (0.69 5.59 41.21) = 100.000% kept HN THR 46 - HA LEU 73 10.28 +/- 0.24 0.018% * 0.1429% (0.28 0.02 0.02) = 0.000% HN LYS+ 112 - HA LEU 73 21.63 +/- 0.31 0.000% * 0.5130% (1.00 0.02 0.02) = 0.000% HN MET 11 - HA LEU 73 21.89 +/- 1.70 0.000% * 0.4962% (0.97 0.02 0.02) = 0.000% HN MET 92 - HA LEU 73 18.62 +/- 0.43 0.000% * 0.0793% (0.15 0.02 0.02) = 0.000% Distance limit 2.82 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 = 0.725, support = 5.84, residual support = 145.7: O HN LEU 73 - HA LEU 73 2.93 +/- 0.01 33.067% * 93.0257% (0.80 6.37 165.20) = 87.841% kept HN ILE 19 - HA LEU 73 2.58 +/- 0.44 66.618% * 6.3899% (0.18 2.00 4.46) = 12.156% kept HN VAL 42 - HA LEU 73 6.44 +/- 0.22 0.314% * 0.2922% (0.80 0.02 2.18) = 0.003% HN LYS+ 106 - HA LEU 73 17.01 +/- 0.27 0.001% * 0.2922% (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 = 6.16, residual support = 165.2: O HN LEU 73 - HB2 LEU 73 3.07 +/- 0.28 98.154% * 98.8265% (0.38 6.16 165.20) = 99.994% kept HN VAL 42 - HB2 LEU 73 5.99 +/- 0.53 1.840% * 0.3208% (0.38 0.02 2.18) = 0.006% HN LYS+ 106 - HB2 LEU 73 15.61 +/- 0.50 0.006% * 0.8528% (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 = 7.89: HA VAL 43 - HB2 LEU 73 3.72 +/- 0.36 98.872% * 87.9403% (0.80 1.00 2.00 7.90) = 99.862% kept T HA HIS 22 - HB2 LEU 73 8.50 +/- 0.80 1.092% * 10.9831% (1.00 10.00 0.02 0.02) = 0.138% HA ASN 69 - HB2 LEU 73 14.16 +/- 0.40 0.036% * 1.0766% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.10 A, kept. Peak 2892 (8.50, 1.38, 46.21 ppm): 4 chemical-shift based assignments, quality = 0.249, support = 5.42, residual support = 41.2: HN LYS+ 74 - HB3 LEU 73 2.95 +/- 0.18 99.986% * 97.4879% (0.25 5.42 41.21) = 100.000% kept HN ASP- 78 - HB3 LEU 73 13.27 +/- 0.30 0.013% * 0.5930% (0.41 0.02 0.02) = 0.000% HN MET 11 - HB3 LEU 73 22.38 +/- 2.09 0.001% * 0.8167% (0.57 0.02 0.02) = 0.000% HN LYS+ 112 - HB3 LEU 73 22.72 +/- 0.49 0.001% * 1.1024% (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 = 0.772, support = 5.51, residual support = 160.9: HN LEU 73 - HG LEU 73 3.09 +/- 0.39 59.882% * 69.4667% (0.80 5.62 165.20) = 94.183% kept HN ILE 19 - HG12 ILE 19 3.63 +/- 0.48 23.270% * 5.6377% (0.06 6.38 176.06) = 2.970% kept HN VAL 42 - HG LEU 73 4.77 +/- 0.71 4.912% * 18.6553% (0.80 1.51 2.18) = 2.075% kept HN VAL 42 - HG LEU 40 5.23 +/- 1.30 6.168% * 5.4751% (0.15 2.37 1.45) = 0.765% HN ILE 19 - HG LEU 73 4.89 +/- 0.61 5.186% * 0.0541% (0.18 0.02 4.46) = 0.006% HN LEU 73 - HG12 ILE 19 7.47 +/- 0.77 0.280% * 0.0808% (0.26 0.02 4.46) = 0.001% HN LEU 73 - HG LEU 40 8.97 +/- 1.31 0.128% * 0.0461% (0.15 0.02 0.02) = 0.000% HN VAL 42 - HG12 ILE 19 9.80 +/- 0.94 0.054% * 0.0808% (0.26 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 40 11.63 +/- 0.27 0.019% * 0.0461% (0.15 0.02 0.02) = 0.000% HN LEU 73 - HG LEU 80 11.21 +/- 0.94 0.026% * 0.0301% (0.10 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 73 16.05 +/- 0.67 0.003% * 0.2474% (0.80 0.02 0.02) = 0.000% HN VAL 42 - HG LEU 80 13.75 +/- 0.98 0.008% * 0.0301% (0.10 0.02 0.02) = 0.000% HN ILE 19 - HG LEU 40 11.73 +/- 1.31 0.022% * 0.0101% (0.03 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 115 11.30 +/- 0.35 0.022% * 0.0069% (0.02 0.02 0.02) = 0.000% HN ILE 19 - HG LEU 80 12.70 +/- 0.97 0.012% * 0.0066% (0.02 0.02 0.02) = 0.000% HN LYS+ 106 - HG12 ILE 19 21.55 +/- 0.91 0.000% * 0.0808% (0.26 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 80 19.35 +/- 1.06 0.001% * 0.0301% (0.10 0.02 0.02) = 0.000% HN VAL 42 - HG LEU 115 15.69 +/- 1.25 0.003% * 0.0069% (0.02 0.02 0.02) = 0.000% HN LEU 73 - HG LEU 115 16.05 +/- 1.28 0.003% * 0.0069% (0.02 0.02 0.02) = 0.000% HN ILE 19 - HG LEU 115 18.27 +/- 1.40 0.001% * 0.0015% (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 = 0.247, support = 0.02, residual support = 0.02: HN LEU 71 - HG LEU 73 6.78 +/- 0.53 20.716% * 15.0226% (0.28 0.02 0.02) = 48.339% kept HN LEU 71 - HG LEU 40 5.58 +/- 0.90 59.925% * 2.8008% (0.05 0.02 0.02) = 26.069% kept HN THR 26 - HG LEU 80 7.23 +/- 0.72 13.436% * 5.4916% (0.10 0.02 0.02) = 11.461% kept HN THR 26 - HG LEU 73 10.85 +/- 0.80 1.377% * 45.1304% (0.84 0.02 0.02) = 9.651% kept HN LEU 71 - HG12 ILE 19 9.44 +/- 1.01 3.686% * 4.9061% (0.09 0.02 0.02) = 2.809% kept HN THR 26 - HG12 ILE 19 11.90 +/- 0.52 0.703% * 14.7389% (0.27 0.02 0.02) = 1.609% kept HN THR 26 - HG LEU 40 19.87 +/- 1.20 0.027% * 8.4139% (0.16 0.02 0.02) = 0.036% HN LEU 71 - HG LEU 80 17.03 +/- 0.82 0.079% * 1.8280% (0.03 0.02 0.02) = 0.022% HN LEU 71 - HG LEU 115 18.89 +/- 1.22 0.048% * 0.4165% (0.01 0.02 0.02) = 0.003% HN THR 26 - HG LEU 115 27.85 +/- 1.28 0.004% * 1.2512% (0.02 0.02 0.02) = 0.001% Distance limit 3.81 A violated in 17 structures by 1.23 A, eliminated. Peak unassigned. Peak 2895 (8.97, 0.78, 24.39 ppm): 6 chemical-shift based assignments, quality = 0.375, support = 7.93, residual support = 165.2: HN LEU 73 - QD2 LEU 73 2.40 +/- 0.63 92.016% * 98.6945% (0.38 7.93 165.20) = 99.978% kept HN VAL 42 - QD2 LEU 73 3.66 +/- 0.91 7.756% * 0.2488% (0.38 0.02 2.18) = 0.021% HN LYS+ 106 - HG3 LYS+ 121 7.46 +/- 0.51 0.214% * 0.2256% (0.34 0.02 0.02) = 0.001% HN LYS+ 106 - QD2 LEU 73 13.13 +/- 1.50 0.004% * 0.6614% (1.00 0.02 0.02) = 0.000% HN VAL 42 - HG3 LYS+ 121 12.87 +/- 1.13 0.007% * 0.0848% (0.13 0.02 0.02) = 0.000% HN LEU 73 - HG3 LYS+ 121 15.78 +/- 1.09 0.002% * 0.0848% (0.13 0.02 0.02) = 0.000% Distance limit 3.51 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 = 5.75, residual support = 41.2: HN LYS+ 74 - QD2 LEU 73 4.12 +/- 0.25 99.792% * 96.7321% (0.25 5.75 41.21) = 99.999% kept HN ASP- 78 - QD2 LEU 73 12.86 +/- 0.51 0.125% * 0.5551% (0.41 0.02 0.02) = 0.001% HN LYS+ 112 - QD2 LEU 73 18.46 +/- 1.12 0.016% * 1.0318% (0.76 0.02 0.02) = 0.000% HN LYS+ 112 - HG3 LYS+ 121 15.39 +/- 0.45 0.039% * 0.3519% (0.26 0.02 0.02) = 0.000% HN MET 11 - QD2 LEU 73 18.13 +/- 2.01 0.017% * 0.7644% (0.57 0.02 0.02) = 0.000% HN LYS+ 74 - HG3 LYS+ 121 19.80 +/- 1.03 0.009% * 0.1148% (0.09 0.02 0.02) = 0.000% HN ASP- 78 - HG3 LYS+ 121 25.90 +/- 0.73 0.002% * 0.1893% (0.14 0.02 0.02) = 0.000% HN MET 11 - HG3 LYS+ 121 33.31 +/- 3.54 0.001% * 0.2607% (0.19 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 2 structures by 0.33 A, kept. Peak 2898 (8.50, 1.48, 36.69 ppm): 4 chemical-shift based assignments, quality = 0.2, support = 5.8, residual support = 173.6: O HN LYS+ 74 - HB2 LYS+ 74 3.29 +/- 0.23 99.816% * 97.6479% (0.20 5.80 173.63) = 99.999% kept HN ASP- 78 - HB2 LYS+ 74 10.05 +/- 0.92 0.180% * 0.5553% (0.33 0.02 0.02) = 0.001% HN LYS+ 112 - HB2 LYS+ 74 19.26 +/- 0.57 0.003% * 1.0322% (0.61 0.02 0.02) = 0.000% HN MET 11 - HB2 LYS+ 74 25.20 +/- 1.42 0.001% * 0.7647% (0.45 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.03 A, kept. Peak 2899 (8.51, 1.41, 36.69 ppm): 4 chemical-shift based assignments, quality = 0.407, support = 0.0198, residual support = 27.4: HN VAL 75 - HB3 LYS+ 74 4.22 +/- 0.16 99.544% * 23.3279% (0.41 0.02 27.65) = 99.059% kept HN ASP- 78 - HB3 LYS+ 74 10.40 +/- 0.44 0.445% * 49.2209% (0.87 0.02 0.02) = 0.934% HN LYS+ 112 - HB3 LYS+ 74 20.38 +/- 0.47 0.008% * 17.5137% (0.31 0.02 0.02) = 0.006% HN MET 11 - HB3 LYS+ 74 24.31 +/- 1.54 0.003% * 9.9375% (0.18 0.02 0.02) = 0.001% Distance limit 3.57 A violated in 14 structures by 0.65 A, eliminated. Peak unassigned. Peak 2900 (8.52, 1.24, 25.23 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 5.67, residual support = 27.7: HN VAL 75 - HG2 LYS+ 74 3.05 +/- 0.83 99.869% * 99.5064% (0.84 5.67 27.65) = 99.999% kept HN ASP- 78 - HG2 LYS+ 74 9.47 +/- 1.61 0.122% * 0.4121% (0.98 0.02 0.02) = 0.001% HN VAL 75 - HG3 LYS+ 111 17.93 +/- 0.35 0.005% * 0.0375% (0.09 0.02 0.02) = 0.000% HN ASP- 78 - HG3 LYS+ 111 20.00 +/- 0.57 0.003% * 0.0440% (0.10 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.08 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 3.78 +/- 0.66 99.963% * 95.5857% (0.84 0.34 0.34) = 99.998% kept QD1 LEU 115 - HA THR 77 15.48 +/- 0.70 0.037% * 4.4143% (0.65 0.02 0.02) = 0.002% Distance limit 3.38 A violated in 3 structures by 0.41 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2902 (8.53, 2.78, 41.22 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 3.95, residual support = 37.4: O HN ASP- 78 - HB3 ASP- 78 2.53 +/- 0.51 99.963% * 99.5225% (0.95 3.95 37.44) = 100.000% kept HN VAL 75 - HB3 ASP- 78 9.97 +/- 0.46 0.037% * 0.4775% (0.90 0.02 0.11) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 2903 (8.53, 2.91, 41.22 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 5.0, residual support = 37.4: O HN ASP- 78 - HB2 ASP- 78 2.60 +/- 0.33 99.956% * 99.6221% (0.95 5.00 37.44) = 100.000% kept HN VAL 75 - HB2 ASP- 78 9.65 +/- 0.20 0.044% * 0.3779% (0.90 0.02 0.11) = 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 = 4.26, residual support = 54.7: O T HB3 GLU- 79 - HA GLU- 79 2.77 +/- 0.13 99.943% * 99.1581% (1.00 10.00 4.26 54.66) = 100.000% kept T HB2 GLN 90 - HA GLU- 79 10.37 +/- 1.29 0.051% * 0.6014% (0.61 10.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HA GLU- 79 16.06 +/- 0.86 0.003% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HA GLU- 79 15.59 +/- 0.56 0.003% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% QB GLU- 36 - HA GLU- 79 22.38 +/- 0.39 0.000% * 0.0983% (0.99 1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HA GLU- 79 27.47 +/- 0.33 0.000% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 2905 (2.38, 2.14, 31.53 ppm): 12 chemical-shift based assignments, quality = 0.98, support = 3.55, residual support = 54.7: O QG GLU- 79 - HB3 GLU- 79 2.28 +/- 0.11 99.989% * 97.7554% (0.98 3.55 54.66) = 100.000% kept QG GLU- 79 - HB2 GLN 90 11.34 +/- 1.11 0.008% * 0.2044% (0.36 0.02 0.02) = 0.000% QG GLN 32 - HB3 GLU- 79 16.72 +/- 1.40 0.001% * 0.4288% (0.76 0.02 0.02) = 0.000% HB3 PHE 97 - HB3 GLU- 79 20.97 +/- 0.60 0.000% * 0.2307% (0.41 0.02 0.02) = 0.000% HB VAL 107 - HB2 GLN 90 16.38 +/- 0.41 0.001% * 0.0464% (0.08 0.02 0.02) = 0.000% HB VAL 107 - HB3 GLU- 79 19.83 +/- 0.53 0.000% * 0.1249% (0.22 0.02 0.02) = 0.000% HB2 GLU- 100 - HB3 GLU- 79 25.61 +/- 0.59 0.000% * 0.3854% (0.69 0.02 0.02) = 0.000% QG GLN 32 - HB2 GLN 90 22.71 +/- 1.59 0.000% * 0.1593% (0.28 0.02 0.02) = 0.000% HB3 PHE 97 - HB2 GLN 90 20.28 +/- 0.33 0.000% * 0.0857% (0.15 0.02 0.02) = 0.000% HB2 GLN 116 - HB3 GLU- 79 28.01 +/- 0.83 0.000% * 0.3177% (0.57 0.02 0.02) = 0.000% HB2 GLN 116 - HB2 GLN 90 24.16 +/- 0.70 0.000% * 0.1180% (0.21 0.02 0.02) = 0.000% HB2 GLU- 100 - HB2 GLN 90 27.29 +/- 0.60 0.000% * 0.1432% (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 = 0.964, support = 2.51, residual support = 6.2: HB2 ASP- 76 - HB3 GLU- 79 3.61 +/- 0.58 88.894% * 40.8975% (1.00 1.00 2.25 4.63) = 85.725% kept HB2 ASP- 78 - HB3 GLU- 79 5.29 +/- 0.67 10.567% * 57.2795% (0.76 1.00 4.11 15.66) = 14.273% kept HB2 ASP- 78 - HB2 GLN 90 9.94 +/- 1.38 0.304% * 0.1037% (0.28 1.00 0.02 0.02) = 0.001% T HB2 ASN 28 - HB3 GLU- 79 13.49 +/- 0.70 0.046% * 0.6393% (0.18 10.00 0.02 0.02) = 0.001% HB2 ASP- 76 - HB2 GLN 90 10.95 +/- 1.46 0.170% * 0.1353% (0.37 1.00 0.02 0.02) = 0.001% QE LYS+ 33 - HB3 GLU- 79 17.64 +/- 1.43 0.010% * 0.0910% (0.25 1.00 0.02 0.02) = 0.000% T HB2 ASN 28 - HB2 GLN 90 20.55 +/- 0.76 0.003% * 0.2375% (0.07 10.00 0.02 0.02) = 0.000% HB2 ASN 69 - HB3 GLU- 79 26.09 +/- 0.57 0.001% * 0.3523% (0.97 1.00 0.02 0.02) = 0.000% QE LYS+ 66 - HB3 GLU- 79 24.16 +/- 1.10 0.001% * 0.0722% (0.20 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HB2 GLN 90 24.39 +/- 1.19 0.001% * 0.0338% (0.09 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HB2 GLN 90 30.76 +/- 0.65 0.000% * 0.1309% (0.36 1.00 0.02 0.02) = 0.000% QE LYS+ 66 - HB2 GLN 90 25.08 +/- 1.13 0.001% * 0.0268% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.03 A, kept. Peak 2907 (4.26, 2.14, 31.53 ppm): 20 chemical-shift based assignments, quality = 0.801, support = 4.26, residual support = 54.7: O T HA GLU- 79 - HB3 GLU- 79 2.77 +/- 0.13 86.302% * 98.8585% (0.80 10.00 4.26 54.66) = 99.998% kept HB THR 77 - HB2 GLN 90 4.17 +/- 1.36 12.923% * 0.0142% (0.11 1.00 0.02 0.13) = 0.002% T HA GLU- 79 - HB2 GLN 90 10.37 +/- 1.29 0.042% * 0.3673% (0.30 10.00 0.02 0.02) = 0.000% HA SER 85 - HB2 GLN 90 6.56 +/- 0.68 0.584% * 0.0142% (0.11 1.00 0.02 0.02) = 0.000% HB THR 77 - HB3 GLU- 79 8.49 +/- 0.33 0.111% * 0.0381% (0.31 1.00 0.02 0.02) = 0.000% HA SER 85 - HB3 GLU- 79 12.71 +/- 0.27 0.010% * 0.0381% (0.31 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB3 GLU- 79 13.08 +/- 0.45 0.008% * 0.0308% (0.25 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 GLN 90 14.18 +/- 0.84 0.005% * 0.0434% (0.35 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB3 GLU- 79 16.83 +/- 0.78 0.002% * 0.1210% (0.98 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB3 GLU- 79 18.96 +/- 0.93 0.001% * 0.1168% (0.95 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB2 GLN 90 13.18 +/- 0.43 0.008% * 0.0114% (0.09 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB2 GLN 90 16.66 +/- 0.64 0.002% * 0.0450% (0.36 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB3 GLU- 79 20.83 +/- 0.65 0.001% * 0.0508% (0.41 1.00 0.02 0.02) = 0.000% HA THR 39 - HB3 GLU- 79 24.13 +/- 0.44 0.000% * 0.1071% (0.87 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 GLN 90 19.83 +/- 0.62 0.001% * 0.0189% (0.15 1.00 0.02 0.02) = 0.000% HA THR 39 - HB2 GLN 90 27.96 +/- 0.42 0.000% * 0.0398% (0.32 1.00 0.02 0.02) = 0.000% HA SER 117 - HB3 GLU- 79 28.87 +/- 0.61 0.000% * 0.0343% (0.28 1.00 0.02 0.02) = 0.000% HA MET 11 - HB3 GLU- 79 28.70 +/- 2.26 0.000% * 0.0275% (0.22 1.00 0.02 0.02) = 0.000% HA SER 117 - HB2 GLN 90 25.55 +/- 0.77 0.000% * 0.0128% (0.10 1.00 0.02 0.02) = 0.000% HA MET 11 - HB2 GLN 90 37.70 +/- 2.26 0.000% * 0.0102% (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 2908 (4.47, 2.14, 31.53 ppm): 12 chemical-shift based assignments, quality = 0.268, support = 3.94, residual support = 89.4: O T HA GLN 90 - HB2 GLN 90 2.66 +/- 0.15 95.447% * 87.0166% (0.27 10.00 3.96 89.82) = 99.494% kept HA ALA 91 - HB2 GLN 90 4.54 +/- 0.29 4.446% * 9.4732% (0.18 1.00 3.25 32.26) = 0.505% T HA GLN 90 - HB3 GLU- 79 10.04 +/- 1.09 0.040% * 2.3419% (0.73 10.00 0.02 0.02) = 0.001% HA TRP 27 - HB3 GLU- 79 9.43 +/- 0.58 0.053% * 0.0897% (0.28 1.00 0.02 0.02) = 0.000% HA ALA 91 - HB3 GLU- 79 13.95 +/- 0.84 0.005% * 0.1570% (0.49 1.00 0.02 0.02) = 0.000% HA ALA 110 - HB2 GLN 90 14.76 +/- 0.55 0.003% * 0.1001% (0.31 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB2 GLN 90 16.12 +/- 0.59 0.002% * 0.0775% (0.24 1.00 0.02 0.02) = 0.000% HA ALA 110 - HB3 GLU- 79 19.94 +/- 0.80 0.001% * 0.2694% (0.84 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB3 GLU- 79 21.17 +/- 0.52 0.000% * 0.2086% (0.65 1.00 0.02 0.02) = 0.000% HA TRP 27 - HB2 GLN 90 17.06 +/- 0.92 0.002% * 0.0333% (0.10 1.00 0.02 0.02) = 0.000% HA PHE 55 - HB3 GLU- 79 22.47 +/- 0.76 0.000% * 0.1697% (0.53 1.00 0.02 0.02) = 0.000% HA PHE 55 - HB2 GLN 90 19.64 +/- 0.77 0.001% * 0.0630% (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 2909 (2.90, 2.31, 31.53 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 2.3, residual support = 6.16: HB2 ASP- 76 - HB2 GLU- 79 2.58 +/- 0.32 90.116% * 40.3139% (1.00 2.04 4.63) = 86.163% kept HB2 ASP- 78 - HB2 GLU- 79 4.22 +/- 0.67 9.879% * 59.0581% (0.76 3.91 15.66) = 13.837% kept HB2 ASN 28 - HB2 GLU- 79 14.49 +/- 0.68 0.003% * 0.0693% (0.18 0.02 0.02) = 0.000% QE LYS+ 33 - HB2 GLU- 79 18.18 +/- 1.22 0.001% * 0.0986% (0.25 0.02 0.02) = 0.000% HB2 ASN 69 - HB2 GLU- 79 26.15 +/- 0.79 0.000% * 0.3818% (0.97 0.02 0.02) = 0.000% QE LYS+ 66 - HB2 GLU- 79 23.69 +/- 0.94 0.000% * 0.0783% (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 = 5.27, residual support = 47.8: HN LEU 80 - HB2 GLU- 79 2.83 +/- 0.69 99.928% * 98.4859% (0.61 5.27 47.78) = 100.000% kept HN SER 85 - HB2 GLU- 79 10.41 +/- 0.70 0.060% * 0.3001% (0.49 0.02 0.02) = 0.000% HN GLN 32 - HB2 GLU- 79 16.88 +/- 0.61 0.004% * 0.5348% (0.87 0.02 0.02) = 0.000% HN CYS 53 - HB2 GLU- 79 15.79 +/- 0.46 0.007% * 0.2314% (0.38 0.02 0.02) = 0.000% HN ALA 34 - HB2 GLU- 79 18.62 +/- 0.65 0.002% * 0.4477% (0.73 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.11 A, kept. Peak 2911 (8.07, 2.14, 31.53 ppm): 10 chemical-shift based assignments, quality = 0.607, support = 5.42, residual support = 47.8: HN LEU 80 - HB3 GLU- 79 2.11 +/- 0.49 99.445% * 97.8623% (0.61 5.42 47.78) = 99.999% kept HN SER 85 - HB2 GLN 90 6.88 +/- 0.91 0.511% * 0.1076% (0.18 0.02 0.02) = 0.001% HN SER 85 - HB3 GLU- 79 10.19 +/- 0.29 0.016% * 0.2896% (0.49 0.02 0.02) = 0.000% HN LEU 80 - HB2 GLN 90 10.93 +/- 1.36 0.017% * 0.1341% (0.23 0.02 0.02) = 0.000% HN CYS 53 - HB2 GLN 90 12.85 +/- 0.72 0.007% * 0.0830% (0.14 0.02 0.02) = 0.000% HN GLN 32 - HB3 GLU- 79 16.09 +/- 0.66 0.001% * 0.5160% (0.87 0.02 0.02) = 0.000% HN CYS 53 - HB3 GLU- 79 16.84 +/- 0.87 0.002% * 0.2233% (0.38 0.02 0.02) = 0.000% HN ALA 34 - HB3 GLU- 79 18.06 +/- 0.61 0.001% * 0.4320% (0.73 0.02 0.02) = 0.000% HN GLN 32 - HB2 GLN 90 22.59 +/- 0.76 0.000% * 0.1917% (0.32 0.02 0.02) = 0.000% HN ALA 34 - HB2 GLN 90 24.04 +/- 0.69 0.000% * 0.1605% (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 = 89.8: O HN GLN 90 - HB2 GLN 90 4.07 +/- 0.13 95.289% * 95.2424% (0.23 5.59 89.82) = 99.985% kept HE1 HIS 22 - HB3 GLU- 79 7.25 +/- 0.81 4.172% * 0.2333% (0.15 0.02 0.02) = 0.011% HN GLN 90 - HB3 GLU- 79 11.04 +/- 1.19 0.301% * 0.9171% (0.61 0.02 0.02) = 0.003% HN GLY 109 - HB2 GLN 90 11.62 +/- 0.66 0.182% * 0.5038% (0.33 0.02 0.02) = 0.001% HN GLY 109 - HB3 GLU- 79 18.48 +/- 0.67 0.011% * 1.3560% (0.90 0.02 0.02) = 0.000% HN ILE 103 - HB3 GLU- 79 21.93 +/- 0.94 0.004% * 1.2107% (0.80 0.02 0.02) = 0.000% HE1 HIS 22 - HB2 GLN 90 15.93 +/- 2.01 0.034% * 0.0867% (0.06 0.02 0.02) = 0.000% HN ILE 103 - HB2 GLN 90 20.72 +/- 0.78 0.006% * 0.4499% (0.30 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.26 A, kept. Peak 2913 (8.07, 2.38, 37.37 ppm): 5 chemical-shift based assignments, quality = 0.607, support = 5.02, residual support = 47.8: HN LEU 80 - QG GLU- 79 2.87 +/- 0.70 99.909% * 98.4122% (0.61 5.02 47.78) = 100.000% kept HN SER 85 - QG GLU- 79 10.26 +/- 0.61 0.072% * 0.3147% (0.49 0.02 0.02) = 0.000% HN GLN 32 - QG GLU- 79 15.19 +/- 0.72 0.008% * 0.5609% (0.87 0.02 0.02) = 0.000% HN ALA 34 - QG GLU- 79 17.07 +/- 0.74 0.004% * 0.4695% (0.73 0.02 0.02) = 0.000% HN CYS 53 - QG GLU- 79 16.04 +/- 0.45 0.007% * 0.2427% (0.38 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.07 A, kept. Peak 2914 (8.06, 4.27, 58.55 ppm): 4 chemical-shift based assignments, quality = 0.278, support = 5.37, residual support = 47.8: O HN LEU 80 - HA GLU- 79 3.17 +/- 0.29 99.870% * 97.1284% (0.28 5.37 47.78) = 99.999% kept HN SER 85 - HA GLU- 79 9.71 +/- 0.44 0.126% * 1.0861% (0.84 0.02 0.02) = 0.001% HN GLN 32 - HA GLU- 79 18.25 +/- 0.34 0.003% * 1.2975% (1.00 0.02 0.02) = 0.000% HN ALA 34 - HA GLU- 79 20.44 +/- 0.42 0.002% * 0.4880% (0.38 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.14 A, kept. Peak 2915 (1.40, 0.59, 24.39 ppm): 15 chemical-shift based assignments, quality = 0.597, support = 4.54, residual support = 83.0: O HG LEU 80 - QD2 LEU 80 2.11 +/- 0.02 76.767% * 23.4298% (0.34 1.00 4.08 83.00) = 51.318% kept O HB2 LEU 80 - QD2 LEU 80 2.70 +/- 0.39 23.158% * 73.6779% (0.87 1.00 5.04 83.00) = 48.681% kept T HB3 LEU 73 - QD2 LEU 80 7.65 +/- 0.86 0.043% * 0.8406% (0.25 10.00 0.02 0.02) = 0.001% HB3 LYS+ 74 - QD2 LEU 80 8.81 +/- 1.06 0.021% * 0.3304% (0.98 1.00 0.02 0.02) = 0.000% QB LEU 98 - QD2 LEU 80 11.39 +/- 0.73 0.003% * 0.3253% (0.97 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD2 LEU 80 11.65 +/- 0.81 0.003% * 0.1511% (0.45 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD2 LEU 80 12.77 +/- 1.08 0.002% * 0.1265% (0.38 1.00 0.02 0.02) = 0.000% HB VAL 42 - QD2 LEU 80 13.31 +/- 0.79 0.001% * 0.1040% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 110 - QD2 LEU 80 14.97 +/- 0.55 0.001% * 0.1265% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD2 LEU 80 17.38 +/- 1.70 0.000% * 0.2576% (0.76 1.00 0.02 0.02) = 0.000% QB ALA 61 - QD2 LEU 80 13.93 +/- 0.73 0.001% * 0.0667% (0.20 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD2 LEU 80 20.70 +/- 1.66 0.000% * 0.3253% (0.97 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD2 LEU 80 18.45 +/- 0.87 0.000% * 0.1040% (0.31 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD2 LEU 80 17.61 +/- 1.46 0.000% * 0.0750% (0.22 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD2 LEU 80 23.01 +/- 0.71 0.000% * 0.0590% (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 = 0.915, support = 5.45, residual support = 53.6: HA LEU 80 - QD2 LEU 80 2.61 +/- 0.83 54.331% * 55.6058% (0.87 6.19 83.00) = 61.207% kept HA THR 23 - QD2 LEU 80 2.83 +/- 0.67 43.525% * 43.9852% (0.99 4.29 7.33) = 38.787% kept HB THR 23 - QD2 LEU 80 4.54 +/- 0.50 2.105% * 0.1504% (0.73 0.02 7.33) = 0.006% HA ASP- 78 - QD2 LEU 80 8.52 +/- 0.57 0.039% * 0.1658% (0.80 0.02 1.27) = 0.000% HA ASP- 105 - QD2 LEU 80 17.76 +/- 0.78 0.001% * 0.0928% (0.45 0.02 0.02) = 0.000% Distance limit 2.65 A violated in 0 structures by 0.04 A, kept. Peak 2917 (7.32, 0.59, 24.39 ppm): 6 chemical-shift based assignments, quality = 0.44, support = 3.79, residual support = 16.0: HN THR 23 - QD2 LEU 80 3.29 +/- 0.80 70.722% * 23.0707% (0.41 2.96 7.33) = 58.611% kept HN LYS+ 81 - QD2 LEU 80 4.56 +/- 0.68 23.071% * 40.2780% (0.38 5.67 33.38) = 33.381% kept HE3 TRP 27 - QD2 LEU 80 5.26 +/- 0.78 6.174% * 36.1017% (0.92 2.06 6.76) = 8.007% kept QE PHE 95 - QD2 LEU 80 12.44 +/- 0.89 0.027% * 0.1698% (0.45 0.02 0.02) = 0.000% QD PHE 55 - QD2 LEU 80 18.86 +/- 0.69 0.002% * 0.3286% (0.87 0.02 0.02) = 0.000% HN LEU 67 - QD2 LEU 80 18.45 +/- 0.75 0.002% * 0.0513% (0.14 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.03 A, kept. Peak 2918 (9.19, 0.59, 24.39 ppm): 2 chemical-shift based assignments, quality = 0.309, support = 3.13, residual support = 12.7: HN VAL 24 - QD2 LEU 80 2.78 +/- 0.40 99.957% * 99.5412% (0.31 3.13 12.68) = 100.000% kept HN VAL 43 - QD2 LEU 80 10.89 +/- 0.72 0.043% * 0.4588% (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 = 0.26, support = 3.86, residual support = 23.6: HN LYS+ 81 - QD1 LEU 80 4.42 +/- 0.87 30.616% * 69.0304% (0.24 5.36 33.38) = 62.704% kept HN THR 23 - QD1 LEU 80 3.58 +/- 1.23 57.631% * 20.2451% (0.27 1.43 7.33) = 34.617% kept HE3 TRP 27 - QD1 LEU 80 5.53 +/- 1.58 10.596% * 8.4847% (0.60 0.27 6.76) = 2.667% kept HE3 TRP 27 - QD2 LEU 98 6.80 +/- 0.60 0.938% * 0.3632% (0.34 0.02 0.02) = 0.010% QE PHE 95 - QD2 LEU 98 9.84 +/- 0.90 0.098% * 0.1764% (0.17 0.02 0.02) = 0.001% QE PHE 95 - QD1 LEU 80 11.99 +/- 1.52 0.037% * 0.3078% (0.29 0.02 0.02) = 0.000% HN THR 23 - QD2 LEU 98 11.52 +/- 0.68 0.036% * 0.1618% (0.15 0.02 0.02) = 0.000% HN LYS+ 81 - QD2 LEU 98 13.67 +/- 0.66 0.012% * 0.1477% (0.14 0.02 0.02) = 0.000% QD PHE 55 - QD1 LEU 80 18.35 +/- 1.28 0.002% * 0.5955% (0.56 0.02 0.02) = 0.000% QD PHE 55 - QD2 LEU 98 16.56 +/- 0.75 0.004% * 0.3413% (0.32 0.02 0.02) = 0.000% HN LEU 67 - QD2 LEU 98 12.13 +/- 0.77 0.027% * 0.0533% (0.05 0.02 0.02) = 0.000% HN LEU 67 - QD1 LEU 80 18.21 +/- 1.64 0.002% * 0.0929% (0.09 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.05 A, kept. Peak 2920 (7.30, 1.56, 25.02 ppm): 15 chemical-shift based assignments, quality = 0.867, support = 5.06, residual support = 100.3: HN LYS+ 81 - QG LYS+ 81 2.11 +/- 0.20 99.973% * 98.5931% (0.87 5.06 100.29) = 100.000% kept HE3 TRP 27 - HG2 LYS+ 33 9.58 +/- 0.46 0.015% * 0.0965% (0.21 0.02 0.02) = 0.000% HE3 TRP 27 - QG LYS+ 81 11.52 +/- 0.39 0.004% * 0.2016% (0.45 0.02 0.02) = 0.000% QD PHE 60 - QG LYS+ 81 14.34 +/- 0.26 0.001% * 0.2366% (0.53 0.02 0.02) = 0.000% QD PHE 60 - HG2 LYS+ 33 14.94 +/- 0.93 0.001% * 0.1133% (0.25 0.02 0.02) = 0.000% QD PHE 60 - HG2 LYS+ 106 13.18 +/- 1.15 0.002% * 0.0520% (0.12 0.02 0.02) = 0.000% QD PHE 55 - QG LYS+ 81 19.03 +/- 0.80 0.000% * 0.1687% (0.38 0.02 0.02) = 0.000% HE3 TRP 27 - HG2 LYS+ 106 15.38 +/- 1.40 0.001% * 0.0444% (0.10 0.02 0.02) = 0.000% QD PHE 55 - HG2 LYS+ 106 15.52 +/- 0.74 0.001% * 0.0371% (0.08 0.02 0.02) = 0.000% HN LYS+ 81 - HG2 LYS+ 33 20.25 +/- 0.62 0.000% * 0.1867% (0.42 0.02 0.02) = 0.000% HN LYS+ 81 - HG2 LYS+ 106 19.01 +/- 1.16 0.000% * 0.0858% (0.19 0.02 0.02) = 0.000% HN LYS+ 66 - HG2 LYS+ 33 17.22 +/- 1.29 0.000% * 0.0291% (0.06 0.02 0.02) = 0.000% HN LYS+ 66 - HG2 LYS+ 106 17.76 +/- 1.19 0.000% * 0.0134% (0.03 0.02 0.02) = 0.000% HN LYS+ 66 - QG LYS+ 81 23.27 +/- 0.30 0.000% * 0.0608% (0.14 0.02 0.02) = 0.000% QD PHE 55 - HG2 LYS+ 33 25.98 +/- 1.37 0.000% * 0.0808% (0.18 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 = 0.7, residual support = 1.4: HN GLU- 79 - QG LYS+ 81 3.85 +/- 0.05 99.352% * 93.4998% (0.65 0.70 1.40) = 99.996% kept HN VAL 70 - HG2 LYS+ 33 11.51 +/- 1.44 0.189% * 0.8128% (0.20 0.02 0.02) = 0.002% HN THR 94 - QG LYS+ 81 12.04 +/- 0.40 0.110% * 1.0297% (0.25 0.02 0.02) = 0.001% HN THR 94 - HG2 LYS+ 106 10.28 +/- 0.87 0.321% * 0.2266% (0.05 0.02 0.02) = 0.001% HN GLU- 79 - HG2 LYS+ 33 20.16 +/- 0.45 0.005% * 1.2790% (0.31 0.02 0.02) = 0.000% HN GLU- 79 - HG2 LYS+ 106 19.09 +/- 1.22 0.007% * 0.5878% (0.14 0.02 0.02) = 0.000% HN VAL 70 - HG2 LYS+ 106 18.08 +/- 1.02 0.010% * 0.3735% (0.09 0.02 0.02) = 0.000% HN VAL 70 - QG LYS+ 81 23.71 +/- 0.37 0.002% * 1.6977% (0.41 0.02 0.02) = 0.000% HN THR 94 - HG2 LYS+ 33 21.11 +/- 1.12 0.004% * 0.4930% (0.12 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.16 A, kept. Peak 2922 (7.32, 1.87, 32.96 ppm): 12 chemical-shift based assignments, quality = 0.375, support = 5.23, residual support = 100.3: O HN LYS+ 81 - QB LYS+ 81 2.53 +/- 0.11 98.872% * 96.8931% (0.38 5.23 100.29) = 99.999% kept QD PHE 55 - HB3 PRO 52 6.19 +/- 1.16 1.049% * 0.0982% (0.10 0.02 0.02) = 0.001% HN THR 23 - QB LYS+ 81 10.01 +/- 0.40 0.027% * 0.4058% (0.41 0.02 0.02) = 0.000% HE3 TRP 27 - QB LYS+ 81 12.03 +/- 0.44 0.009% * 0.9111% (0.92 0.02 0.02) = 0.000% QE PHE 95 - HB3 PRO 52 9.51 +/- 0.56 0.039% * 0.0508% (0.05 0.02 0.02) = 0.000% QE PHE 95 - QB LYS+ 81 14.67 +/- 0.47 0.003% * 0.4425% (0.45 0.02 0.02) = 0.000% QD PHE 55 - QB LYS+ 81 19.70 +/- 0.76 0.000% * 0.8561% (0.87 0.02 0.02) = 0.000% HE3 TRP 27 - HB3 PRO 52 22.17 +/- 0.54 0.000% * 0.1045% (0.11 0.02 0.02) = 0.000% HN LEU 67 - QB LYS+ 81 24.22 +/- 0.31 0.000% * 0.1336% (0.14 0.02 0.02) = 0.000% HN LYS+ 81 - HB3 PRO 52 20.16 +/- 0.74 0.000% * 0.0425% (0.04 0.02 0.02) = 0.000% HN THR 23 - HB3 PRO 52 23.04 +/- 0.59 0.000% * 0.0465% (0.05 0.02 0.02) = 0.000% HN LEU 67 - HB3 PRO 52 22.20 +/- 0.51 0.000% * 0.0153% (0.02 0.02 0.02) = 0.000% Distance limit 2.84 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 = 5.31, residual support = 100.3: O HN LYS+ 81 - HA LYS+ 81 2.78 +/- 0.05 99.975% * 99.3599% (0.87 5.31 100.29) = 100.000% kept HE3 TRP 27 - HA LYS+ 81 11.55 +/- 0.44 0.020% * 0.1932% (0.45 0.02 0.02) = 0.000% QD PHE 60 - HA LYS+ 81 15.02 +/- 0.27 0.004% * 0.2268% (0.53 0.02 0.02) = 0.000% QD PHE 55 - HA LYS+ 81 20.25 +/- 0.76 0.001% * 0.1618% (0.38 0.02 0.02) = 0.000% HN LYS+ 66 - HA LYS+ 81 24.62 +/- 0.35 0.000% * 0.0583% (0.14 0.02 0.02) = 0.000% Distance limit 3.13 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 = 0.693, support = 2.93, residual support = 16.1: HA ASP- 78 - QG LYS+ 81 3.81 +/- 0.45 64.678% * 35.8212% (0.98 1.09 0.55) = 52.543% kept HA LEU 80 - QG LYS+ 81 4.27 +/- 0.27 33.622% * 62.2195% (0.38 4.96 33.38) = 47.442% kept HA THR 23 - QG LYS+ 81 7.74 +/- 0.35 1.077% * 0.5108% (0.76 0.02 0.02) = 0.012% HB THR 23 - QG LYS+ 81 10.08 +/- 0.41 0.215% * 0.1667% (0.25 0.02 0.02) = 0.001% HA PHE 45 - QG LYS+ 81 9.65 +/- 0.34 0.273% * 0.1031% (0.15 0.02 0.02) = 0.001% HA THR 23 - HG2 LYS+ 33 15.34 +/- 0.55 0.017% * 0.2446% (0.37 0.02 0.02) = 0.000% HB THR 23 - HG2 LYS+ 33 13.99 +/- 0.79 0.031% * 0.0798% (0.12 0.02 0.02) = 0.000% HA PHE 45 - HG2 LYS+ 106 13.00 +/- 1.21 0.057% * 0.0227% (0.03 0.02 0.02) = 0.000% HA LEU 80 - HG2 LYS+ 33 17.85 +/- 0.85 0.008% * 0.1201% (0.18 0.02 0.02) = 0.000% HA ASP- 78 - HG2 LYS+ 106 20.45 +/- 0.94 0.003% * 0.1442% (0.22 0.02 0.02) = 0.000% HA PHE 45 - HG2 LYS+ 33 17.39 +/- 0.74 0.008% * 0.0494% (0.07 0.02 0.02) = 0.000% HA ASP- 78 - HG2 LYS+ 33 23.61 +/- 0.43 0.001% * 0.3137% (0.47 0.02 0.02) = 0.000% HA LEU 80 - HG2 LYS+ 106 18.73 +/- 1.41 0.006% * 0.0552% (0.08 0.02 0.02) = 0.000% HA THR 23 - HG2 LYS+ 106 21.29 +/- 1.38 0.003% * 0.1124% (0.17 0.02 0.02) = 0.000% HB THR 23 - HG2 LYS+ 106 22.71 +/- 1.44 0.002% * 0.0367% (0.05 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.02 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 = 3.4, residual support = 33.4: O HN SER 82 - HB3 SER 82 2.39 +/- 0.36 100.000% * 97.2694% (0.41 3.40 33.36) = 100.000% kept HN GLY 16 - HB3 SER 82 25.21 +/- 1.00 0.000% * 1.3653% (0.98 0.02 0.02) = 0.000% HN SER 117 - HB3 SER 82 28.48 +/- 0.63 0.000% * 1.3653% (0.98 0.02 0.02) = 0.000% Distance limit 3.78 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 = 0.318, support = 3.85, residual support = 17.0: HN VAL 83 - HB2 SER 82 3.36 +/- 0.38 54.111% * 34.0678% (0.24 4.10 20.56) = 48.514% kept O HN TRP 49 - HA SER 48 3.61 +/- 0.01 34.425% * 53.2692% (0.40 3.81 14.47) = 48.259% kept HN CYS 50 - HA SER 48 4.36 +/- 0.17 11.375% * 10.7779% (0.36 0.86 0.02) = 3.226% kept HE22 GLN 30 - HA VAL 70 10.67 +/- 1.03 0.071% * 0.0790% (0.11 0.02 0.02) = 0.000% HE22 GLN 30 - HB2 SER 82 15.23 +/- 1.50 0.007% * 0.2276% (0.32 0.02 0.02) = 0.000% HN TRP 49 - HB2 SER 82 19.14 +/- 0.47 0.002% * 0.5099% (0.72 0.02 0.02) = 0.000% HN CYS 50 - HB2 SER 82 19.63 +/- 0.45 0.001% * 0.4583% (0.65 0.02 0.02) = 0.000% HN VAL 83 - HA SER 48 15.48 +/- 0.73 0.006% * 0.0914% (0.13 0.02 0.02) = 0.000% HE22 GLN 30 - HA SER 48 19.51 +/- 0.81 0.001% * 0.1250% (0.18 0.02 0.02) = 0.000% HN VAL 83 - HA VAL 70 21.29 +/- 0.61 0.001% * 0.0578% (0.08 0.02 0.02) = 0.000% HN CYS 50 - HA VAL 70 25.68 +/- 0.36 0.000% * 0.1591% (0.23 0.02 0.02) = 0.000% HN TRP 49 - HA VAL 70 27.35 +/- 0.37 0.000% * 0.1771% (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 = 4.0, residual support = 33.4: O HN SER 82 - HB2 SER 82 3.00 +/- 0.55 99.481% * 95.2648% (0.39 4.00 33.36) = 99.998% kept HN GLY 16 - HA VAL 70 7.99 +/- 0.85 0.505% * 0.3944% (0.32 0.02 0.02) = 0.002% HN SER 82 - HA SER 48 15.08 +/- 0.69 0.009% * 0.2616% (0.21 0.02 0.02) = 0.000% HN SER 117 - HA VAL 70 19.13 +/- 0.39 0.002% * 0.3944% (0.32 0.02 0.02) = 0.000% HN GLY 16 - HB2 SER 82 25.93 +/- 1.12 0.000% * 1.1359% (0.93 0.02 0.02) = 0.000% HN SER 117 - HA SER 48 24.02 +/- 0.47 0.001% * 0.6237% (0.51 0.02 0.02) = 0.000% HN GLY 16 - HA SER 48 24.39 +/- 0.66 0.001% * 0.6237% (0.51 0.02 0.02) = 0.000% HN SER 117 - HB2 SER 82 28.69 +/- 0.72 0.000% * 1.1359% (0.93 0.02 0.02) = 0.000% HN SER 82 - HA VAL 70 23.82 +/- 0.56 0.001% * 0.1654% (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 = 5.33, residual support = 41.7: HN ALA 84 - HB VAL 83 3.14 +/- 0.25 99.988% * 98.8117% (0.44 5.33 41.68) = 100.000% kept HE21 GLN 32 - HB VAL 83 16.54 +/- 1.55 0.007% * 0.6837% (0.80 0.02 0.02) = 0.000% HN LYS+ 111 - HB VAL 83 19.25 +/- 0.74 0.002% * 0.3711% (0.44 0.02 0.02) = 0.000% HN ILE 56 - HB VAL 83 19.32 +/- 0.72 0.002% * 0.1335% (0.16 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 2 structures by 0.09 A, kept. Peak 2930 (6.60, 1.66, 32.03 ppm): 3 chemical-shift based assignments, quality = 0.651, support = 4.81, residual support = 86.8: O HN VAL 83 - HB VAL 83 2.33 +/- 0.42 99.997% * 99.2740% (0.65 4.81 86.77) = 100.000% kept HN CYS 50 - HB VAL 83 16.23 +/- 0.63 0.002% * 0.5680% (0.90 0.02 0.02) = 0.000% HN TRP 49 - HB VAL 83 16.29 +/- 0.61 0.001% * 0.1579% (0.25 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.04 A, kept. Peak 2931 (7.61, 3.68, 55.33 ppm): 5 chemical-shift based assignments, quality = 0.948, support = 0.0199, residual support = 0.0199: HZ2 TRP 87 - HA ALA 84 7.70 +/- 0.28 84.436% * 31.7530% (0.96 0.02 0.02) = 86.764% kept HD21 ASN 28 - HA ALA 84 10.82 +/- 0.48 11.255% * 30.7120% (0.93 0.02 0.02) = 11.186% kept QE PHE 60 - HA ALA 84 13.46 +/- 0.54 3.007% * 16.7431% (0.51 0.02 0.02) = 1.629% kept HN ILE 56 - HA ALA 84 16.76 +/- 0.39 0.821% * 8.8482% (0.27 0.02 0.02) = 0.235% HN LEU 63 - HA ALA 84 18.27 +/- 0.44 0.481% * 11.9438% (0.36 0.02 0.02) = 0.186% Distance limit 3.40 A violated in 20 structures by 4.10 A, eliminated. Peak unassigned. Peak 2932 (6.69, 3.68, 55.33 ppm): 3 chemical-shift based assignments, quality = 0.806, support = 0.489, residual support = 0.721: QE PHE 45 - HA ALA 84 2.81 +/- 0.55 99.990% * 93.6866% (0.81 0.49 0.72) = 100.000% kept QD PHE 72 - HA ALA 84 14.48 +/- 0.75 0.008% * 4.4273% (0.93 0.02 0.02) = 0.000% HZ PHE 72 - HA ALA 84 18.35 +/- 1.14 0.002% * 1.8860% (0.40 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.01 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2933 (1.74, 3.68, 55.33 ppm): 3 chemical-shift based assignments, quality = 0.913, support = 1.41, residual support = 13.6: HB ILE 89 - HA ALA 84 1.88 +/- 0.07 99.999% * 98.4998% (0.91 1.41 13.62) = 100.000% kept QG1 ILE 56 - HA ALA 84 13.26 +/- 0.31 0.001% * 0.6630% (0.43 0.02 0.02) = 0.000% HB3 LYS+ 99 - HA ALA 84 19.20 +/- 0.47 0.000% * 0.8372% (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 = 0.751, support = 3.3, residual support = 30.9: QG2 VAL 83 - HA ALA 84 3.35 +/- 0.21 63.407% * 47.7617% (0.66 3.55 41.68) = 61.410% kept QD1 ILE 89 - HA ALA 84 3.70 +/- 0.28 36.499% * 52.1408% (0.89 2.89 13.62) = 38.590% kept QD2 LEU 31 - HA ALA 84 10.07 +/- 0.53 0.094% * 0.0975% (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 = 2.84, residual support = 13.6: HG13 ILE 89 - HA ALA 84 2.28 +/- 0.16 100.000% *100.0000% (0.55 2.84 13.62) = 100.000% kept Distance limit 3.71 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 = 0.762, support = 3.62, residual support = 29.5: QG2 VAL 83 - QB ALA 84 3.92 +/- 0.36 64.449% * 41.3753% (0.66 1.00 3.56 41.68) = 56.702% kept QD1 ILE 89 - QB ALA 84 4.38 +/- 0.19 35.236% * 57.7802% (0.89 1.00 3.70 13.62) = 43.292% kept T QD2 LEU 31 - QB ALA 84 9.61 +/- 0.42 0.315% * 0.8444% (0.24 10.00 0.02 0.02) = 0.006% Distance limit 3.73 A violated in 0 structures by 0.03 A, kept. Peak 2937 (-0.06, 1.35, 18.25 ppm): 1 chemical-shift based assignment, quality = 0.546, support = 3.79, residual support = 13.6: HG13 ILE 89 - QB ALA 84 3.78 +/- 0.11 100.000% *100.0000% (0.55 3.79 13.62) = 100.000% kept Distance limit 3.65 A violated in 0 structures by 0.14 A, kept. Peak 2938 (6.86, 1.35, 18.25 ppm): 3 chemical-shift based assignments, quality = 0.866, support = 0.232, residual support = 0.721: QD PHE 45 - QB ALA 84 3.49 +/- 0.42 99.991% * 96.9290% (0.87 0.23 0.72) = 100.000% kept HD2 HIS 122 - QB ALA 84 17.65 +/- 0.48 0.007% * 1.6326% (0.17 0.02 0.02) = 0.000% HE22 GLN 116 - QB ALA 84 21.89 +/- 1.05 0.002% * 1.4384% (0.15 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.06 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2939 (6.64, 1.35, 18.25 ppm): 3 chemical-shift based assignments, quality = 0.695, support = 0.0199, residual support = 0.0199: HN TRP 49 - QB ALA 84 10.52 +/- 0.34 75.445% * 28.9138% (0.59 0.02 0.02) = 66.269% kept HE22 GLN 30 - QB ALA 84 12.93 +/- 1.01 23.631% * 46.0056% (0.93 0.02 0.02) = 33.027% kept HD22 ASN 69 - QB ALA 84 22.08 +/- 0.96 0.924% * 25.0806% (0.51 0.02 0.02) = 0.704% Distance limit 4.07 A violated in 20 structures by 5.97 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 99.986% * 98.6336% (0.99 3.15 18.08) = 100.000% kept HN THR 94 - QB SER 85 12.15 +/- 0.53 0.003% * 0.1406% (0.22 0.02 0.02) = 0.000% HN SER 85 - QB SER 48 13.23 +/- 0.74 0.002% * 0.1526% (0.24 0.02 0.02) = 0.000% HN GLN 32 - QB SER 85 16.55 +/- 0.62 0.001% * 0.5478% (0.87 0.02 0.02) = 0.000% HN THR 94 - QB SER 48 11.00 +/- 0.54 0.006% * 0.0343% (0.05 0.02 0.02) = 0.000% HN THR 94 - QB SER 117 13.75 +/- 0.42 0.002% * 0.0217% (0.03 0.02 0.02) = 0.000% HN ALA 34 - QB SER 85 18.74 +/- 0.53 0.000% * 0.1106% (0.18 0.02 0.02) = 0.000% HN GLN 32 - QB SER 48 23.18 +/- 0.39 0.000% * 0.1336% (0.21 0.02 0.02) = 0.000% HN SER 85 - QB SER 117 22.17 +/- 0.54 0.000% * 0.0966% (0.15 0.02 0.02) = 0.000% HN GLN 32 - QB SER 117 24.52 +/- 0.37 0.000% * 0.0845% (0.13 0.02 0.02) = 0.000% HN ALA 34 - QB SER 48 23.93 +/- 0.30 0.000% * 0.0270% (0.04 0.02 0.02) = 0.000% HN ALA 34 - QB SER 117 22.28 +/- 0.36 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 = 13.4: HN ASP- 86 - QB SER 85 3.03 +/- 0.06 99.902% * 97.6196% (0.87 3.33 13.41) = 100.000% kept HN GLU- 29 - QB SER 85 14.91 +/- 0.51 0.007% * 0.6619% (0.98 0.02 0.02) = 0.000% HN GLN 30 - QB SER 85 15.58 +/- 0.49 0.005% * 0.5407% (0.80 0.02 0.02) = 0.000% HN ASP- 86 - QB SER 48 15.05 +/- 0.66 0.007% * 0.1428% (0.21 0.02 0.02) = 0.000% HE1 HIS 122 - QB SER 117 10.24 +/- 0.32 0.068% * 0.0141% (0.02 0.02 0.02) = 0.000% HN GLU- 29 - QB SER 48 20.76 +/- 0.42 0.001% * 0.1614% (0.24 0.02 0.02) = 0.000% HN GLN 30 - QB SER 48 20.42 +/- 0.40 0.001% * 0.1318% (0.20 0.02 0.02) = 0.000% HN ASP- 86 - QB SER 117 21.33 +/- 0.51 0.001% * 0.0904% (0.13 0.02 0.02) = 0.000% HN VAL 18 - QB SER 85 21.35 +/- 0.42 0.001% * 0.0914% (0.14 0.02 0.02) = 0.000% HE1 HIS 122 - QB SER 85 22.51 +/- 2.27 0.001% * 0.0914% (0.14 0.02 0.02) = 0.000% HN VAL 18 - QB SER 48 17.93 +/- 0.62 0.002% * 0.0223% (0.03 0.02 0.02) = 0.000% HN GLN 30 - QB SER 117 24.52 +/- 0.35 0.000% * 0.0834% (0.12 0.02 0.02) = 0.000% HN GLU- 14 - QB SER 85 27.71 +/- 1.00 0.000% * 0.1503% (0.22 0.02 0.02) = 0.000% HN VAL 18 - QB SER 117 18.88 +/- 0.56 0.002% * 0.0141% (0.02 0.02 0.02) = 0.000% HN GLU- 29 - QB SER 117 26.35 +/- 0.39 0.000% * 0.1021% (0.15 0.02 0.02) = 0.000% HE1 HIS 122 - QB SER 48 23.00 +/- 0.75 0.001% * 0.0223% (0.03 0.02 0.02) = 0.000% HN GLU- 14 - QB SER 48 26.19 +/- 1.25 0.000% * 0.0367% (0.05 0.02 0.02) = 0.000% HN GLU- 14 - QB SER 117 26.97 +/- 0.92 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 = 3.21, residual support = 16.6: O HN SER 117 - QB SER 117 2.17 +/- 0.16 100.000% * 91.7388% (0.12 3.21 16.60) = 100.000% kept HN SER 117 - QB SER 85 23.41 +/- 0.42 0.000% * 3.7006% (0.80 0.02 0.02) = 0.000% HN GLY 16 - QB SER 85 25.10 +/- 0.55 0.000% * 2.6165% (0.57 0.02 0.02) = 0.000% HN SER 117 - QB SER 48 22.65 +/- 0.63 0.000% * 0.9024% (0.20 0.02 0.02) = 0.000% HN GLY 16 - QB SER 117 20.98 +/- 0.74 0.000% * 0.4037% (0.09 0.02 0.02) = 0.000% HN GLY 16 - QB SER 48 23.62 +/- 0.61 0.000% * 0.6380% (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 +/- 0.03 99.978% * 99.3061% (0.99 3.65 18.08) = 100.000% kept HN THR 94 - HA SER 85 11.67 +/- 0.69 0.020% * 0.1221% (0.22 0.02 0.02) = 0.000% HN GLN 32 - HA SER 85 19.07 +/- 0.45 0.001% * 0.4757% (0.87 0.02 0.02) = 0.000% HN ALA 34 - HA SER 85 21.00 +/- 0.41 0.001% * 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 2.70 +/- 0.63 99.958% * 98.1294% (0.95 3.56 40.95) = 100.000% kept HN GLN 30 - HB3 ASP- 86 13.29 +/- 0.50 0.014% * 0.5716% (0.98 0.02 0.02) = 0.000% HN GLU- 29 - HB3 ASP- 86 12.93 +/- 0.53 0.015% * 0.3302% (0.57 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 ASP- 86 14.77 +/- 1.02 0.011% * 0.2614% (0.45 0.02 0.02) = 0.000% HE1 HIS 122 - HB3 ASP- 86 21.18 +/- 2.85 0.001% * 0.3068% (0.53 0.02 0.02) = 0.000% HN GLU- 14 - HB3 ASP- 86 27.14 +/- 1.30 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 2.55 +/- 0.30 99.981% * 97.0471% (0.49 4.87 40.95) = 100.000% kept HN LYS+ 99 - HB2 ASP- 86 14.33 +/- 0.66 0.004% * 0.7554% (0.92 0.02 0.02) = 0.000% HN GLN 30 - HB2 ASP- 86 13.14 +/- 0.38 0.006% * 0.4633% (0.57 0.02 0.02) = 0.000% HN GLU- 29 - HB2 ASP- 86 12.98 +/- 0.42 0.007% * 0.1263% (0.15 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 ASP- 86 20.30 +/- 2.89 0.001% * 0.7897% (0.97 0.02 0.02) = 0.000% HN GLU- 14 - HB2 ASP- 86 26.66 +/- 1.23 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 = 0.397, support = 3.57, residual support = 22.3: HD1 TRP 87 - HB2 ASP- 86 3.28 +/- 0.13 93.205% * 39.7315% (0.38 3.60 22.31) = 90.513% kept HE3 TRP 87 - HB2 ASP- 86 5.18 +/- 0.47 6.648% * 58.3757% (0.61 3.27 22.31) = 9.485% kept HN ALA 91 - HB2 ASP- 86 10.70 +/- 0.54 0.082% * 0.5562% (0.95 0.02 0.02) = 0.001% HN TRP 27 - HB2 ASP- 86 11.23 +/- 0.43 0.061% * 0.5675% (0.97 0.02 0.02) = 0.001% HN ALA 61 - HB2 ASP- 86 19.61 +/- 0.46 0.002% * 0.5273% (0.90 0.02 0.02) = 0.000% HN THR 39 - HB2 ASP- 86 18.95 +/- 0.42 0.003% * 0.2417% (0.41 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.03 A, kept. Peak 2947 (3.83, 2.94, 40.49 ppm): 9 chemical-shift based assignments, quality = 0.223, support = 2.25, residual support = 10.7: T HA VAL 83 - HB2 ASP- 86 2.69 +/- 0.38 99.556% * 98.2344% (0.22 10.00 2.25 10.73) = 99.999% kept HB3 SER 82 - HB2 ASP- 86 6.88 +/- 0.56 0.434% * 0.1814% (0.41 1.00 0.02 0.02) = 0.001% HA GLN 30 - HB2 ASP- 86 15.28 +/- 0.42 0.004% * 0.4258% (0.97 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HB2 ASP- 86 18.52 +/- 0.47 0.001% * 0.3957% (0.90 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HB2 ASP- 86 20.16 +/- 0.47 0.001% * 0.4073% (0.92 1.00 0.02 0.02) = 0.000% HA GLU- 100 - HB2 ASP- 86 17.13 +/- 0.61 0.002% * 0.0873% (0.20 1.00 0.02 0.02) = 0.000% HB THR 39 - HB2 ASP- 86 18.84 +/- 0.62 0.001% * 0.0681% (0.15 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HB2 ASP- 86 22.40 +/- 0.41 0.000% * 0.1227% (0.28 1.00 0.02 0.02) = 0.000% QB SER 13 - HB2 ASP- 86 25.83 +/- 2.01 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 2.74 +/- 0.03 99.990% * 96.4709% (0.49 4.05 40.95) = 100.000% kept HN LYS+ 99 - HA ASP- 86 16.00 +/- 0.51 0.003% * 0.9028% (0.92 0.02 0.02) = 0.000% HN GLN 30 - HA ASP- 86 15.60 +/- 0.55 0.003% * 0.5537% (0.57 0.02 0.02) = 0.000% HN GLU- 29 - HA ASP- 86 15.10 +/- 0.60 0.004% * 0.1509% (0.15 0.02 0.02) = 0.000% HE1 HIS 122 - HA ASP- 86 22.58 +/- 2.99 0.000% * 0.9438% (0.97 0.02 0.02) = 0.000% HN GLU- 14 - HA ASP- 86 29.53 +/- 1.28 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 = 65.7: HE3 TRP 87 - HA TRP 87 3.10 +/- 0.07 99.856% * 98.4746% (0.99 3.31 65.68) = 99.999% kept HN ALA 91 - HA TRP 87 9.46 +/- 0.52 0.134% * 0.5211% (0.87 0.02 0.02) = 0.001% HN TRP 27 - HA TRP 87 15.19 +/- 0.36 0.007% * 0.3161% (0.53 0.02 6.25) = 0.000% HN ALA 61 - HA TRP 87 19.30 +/- 0.35 0.002% * 0.5545% (0.92 0.02 0.02) = 0.000% HN GLN 17 - HA TRP 87 23.61 +/- 0.58 0.001% * 0.1337% (0.22 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.12 A, kept. Peak 2950 (7.72, 3.41, 28.05 ppm): 5 chemical-shift based assignments, quality = 0.991, support = 3.02, residual support = 65.7: O HE3 TRP 87 - HB2 TRP 87 2.51 +/- 0.03 99.952% * 98.3315% (0.99 3.02 65.68) = 100.000% kept HN ALA 91 - HB2 TRP 87 9.16 +/- 0.44 0.045% * 0.5700% (0.87 0.02 0.02) = 0.000% HN TRP 27 - HB2 TRP 87 14.66 +/- 0.40 0.003% * 0.3457% (0.53 0.02 6.25) = 0.000% HN ALA 61 - HB2 TRP 87 17.14 +/- 0.35 0.001% * 0.6066% (0.92 0.02 0.02) = 0.000% HN GLN 17 - HB2 TRP 87 21.65 +/- 0.63 0.000% * 0.1463% (0.22 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 2951 (7.72, 2.50, 28.05 ppm): 5 chemical-shift based assignments, quality = 0.988, support = 0.02, residual support = 64.4: O HE3 TRP 87 - HB3 TRP 87 4.06 +/- 0.02 97.687% * 28.0743% (0.99 0.02 65.68) = 97.991% kept HN ALA 91 - HB3 TRP 87 7.69 +/- 0.43 2.230% * 24.5699% (0.87 0.02 0.02) = 1.958% kept HN TRP 27 - HB3 TRP 87 14.05 +/- 0.36 0.057% * 14.9024% (0.53 0.02 6.25) = 0.030% HN ALA 61 - HB3 TRP 87 16.59 +/- 0.37 0.021% * 26.1473% (0.92 0.02 0.02) = 0.020% HN GLN 17 - HB3 TRP 87 21.42 +/- 0.59 0.005% * 6.3061% (0.22 0.02 0.02) = 0.001% Distance limit 3.15 A violated in 20 structures by 0.89 A, eliminated. Peak unassigned. Peak 2952 (0.08, 3.41, 28.05 ppm): 3 chemical-shift based assignments, quality = 0.899, support = 1.88, residual support = 15.3: QD1 ILE 89 - HB2 TRP 87 3.04 +/- 0.26 97.415% * 55.9233% (0.90 1.89 15.41) = 98.049% kept QG2 VAL 83 - HB2 TRP 87 5.76 +/- 0.41 2.485% * 43.5979% (1.00 1.32 11.46) = 1.950% kept QD2 LEU 31 - HB2 TRP 87 9.70 +/- 0.50 0.100% * 0.4788% (0.73 0.02 2.14) = 0.001% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 2953 (0.11, 2.50, 28.05 ppm): 4 chemical-shift based assignments, quality = 0.448, support = 3.44, residual support = 15.4: T QD1 ILE 89 - HB3 TRP 87 1.99 +/- 0.25 99.322% * 99.8495% (0.45 10.00 3.44 15.41) = 100.000% kept QG2 VAL 83 - HB3 TRP 87 4.93 +/- 0.40 0.616% * 0.0496% (0.22 1.00 0.02 11.46) = 0.000% QG2 VAL 75 - HB3 TRP 87 7.10 +/- 0.44 0.057% * 0.0619% (0.28 1.00 0.02 0.02) = 0.000% QG2 VAL 42 - HB3 TRP 87 10.78 +/- 0.28 0.005% * 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 = 15.4: HG12 ILE 89 - HB3 TRP 87 1.86 +/- 0.07 99.978% * 54.8868% (0.22 0.75 15.41) = 99.998% kept QB ALA 91 - HB3 TRP 87 8.24 +/- 0.71 0.016% * 5.7027% (0.87 0.02 0.02) = 0.002% HG2 LYS+ 74 - HB3 TRP 87 12.25 +/- 0.63 0.001% * 5.8960% (0.90 0.02 0.02) = 0.000% QG2 ILE 56 - HB3 TRP 87 10.84 +/- 0.91 0.003% * 2.7027% (0.41 0.02 0.02) = 0.000% QB ALA 34 - HB3 TRP 87 12.95 +/- 0.34 0.001% * 1.6393% (0.25 0.02 0.02) = 0.000% QG2 THR 39 - HB3 TRP 87 16.63 +/- 0.45 0.000% * 5.7027% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 99 - HB3 TRP 87 17.50 +/- 0.43 0.000% * 6.0688% (0.92 0.02 0.02) = 0.000% HG LEU 71 - HB3 TRP 87 17.98 +/- 0.93 0.000% * 5.7027% (0.87 0.02 0.02) = 0.000% HG13 ILE 19 - HB3 TRP 87 18.60 +/- 0.72 0.000% * 6.5596% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB3 TRP 87 15.36 +/- 0.52 0.000% * 1.1513% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 38 - HB3 TRP 87 21.89 +/- 0.91 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 11.03) = 100.000% kept HN LEU 31 - HA ALA 88 18.20 +/- 0.37 0.000% * 2.5803% (0.87 0.02 0.02) = 0.000% HN PHE 55 - HA ALA 88 19.97 +/- 0.80 0.000% * 2.5803% (0.87 0.02 0.02) = 0.000% HN ARG+ 54 - HA ALA 88 19.12 +/- 0.57 0.000% * 1.3336% (0.45 0.02 0.02) = 0.000% HN ASP- 62 - HA ALA 88 22.36 +/- 0.45 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 = 1.86, residual support = 11.0: O HN ALA 88 - QB ALA 88 2.88 +/- 0.05 99.988% * 92.1159% (0.38 1.86 11.03) = 100.000% kept HN LEU 31 - QB ALA 88 15.98 +/- 0.26 0.003% * 2.2919% (0.87 0.02 0.02) = 0.000% HN PHE 55 - QB ALA 88 16.28 +/- 0.79 0.003% * 2.2919% (0.87 0.02 0.02) = 0.000% HN ARG+ 54 - QB ALA 88 15.85 +/- 0.59 0.004% * 1.1846% (0.45 0.02 0.02) = 0.000% HN ASP- 62 - QB ALA 88 18.41 +/- 0.48 0.001% * 2.1157% (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 = 214.2: QD1 ILE 89 - HA ILE 89 2.92 +/- 0.42 99.032% * 99.6619% (0.92 5.98 214.17) = 99.998% kept QG2 VAL 83 - HA ILE 89 6.75 +/- 0.45 0.948% * 0.2481% (0.69 0.02 0.02) = 0.002% QD2 LEU 31 - HA ILE 89 12.63 +/- 0.40 0.020% * 0.0901% (0.25 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 1 structures by 0.14 A, kept. Peak 2958 (8.62, 3.87, 59.74 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 6.37, residual support = 40.3: O HN GLN 90 - HA ILE 89 2.72 +/- 0.28 99.765% * 99.4887% (0.99 6.37 40.27) = 100.000% kept HN GLY 109 - HA ILE 89 7.95 +/- 0.40 0.199% * 0.0876% (0.28 0.02 0.02) = 0.000% HN SER 82 - HA ILE 89 10.65 +/- 0.17 0.032% * 0.1412% (0.45 0.02 0.02) = 0.000% HN ILE 103 - HA ILE 89 15.59 +/- 0.55 0.003% * 0.2825% (0.90 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.06 A, kept. Peak 2959 (7.92, 3.87, 59.74 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 5.97, residual support = 214.2: O HN ILE 89 - HA ILE 89 2.83 +/- 0.05 99.992% * 98.8696% (0.76 5.97 214.17) = 100.000% kept HN CYS 21 - HA ILE 89 14.38 +/- 0.53 0.006% * 0.3889% (0.90 0.02 0.02) = 0.000% HN ILE 119 - HA ILE 89 17.99 +/- 0.37 0.002% * 0.4102% (0.95 0.02 0.02) = 0.000% HN SER 37 - HA ILE 89 24.32 +/- 0.33 0.000% * 0.2455% (0.57 0.02 0.02) = 0.000% HN LYS+ 33 - HA ILE 89 21.29 +/- 0.39 0.001% * 0.0858% (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 = 0.946, support = 2.49, residual support = 7.81: HN ALA 91 - HA ILE 89 3.32 +/- 0.40 94.694% * 97.3089% (0.95 2.49 7.81) = 99.981% kept HD1 TRP 87 - HA ILE 89 5.64 +/- 0.10 4.842% * 0.3103% (0.38 0.02 15.41) = 0.016% HE3 TRP 87 - HA ILE 89 8.38 +/- 0.19 0.448% * 0.5015% (0.61 0.02 15.41) = 0.002% HN TRP 27 - HA ILE 89 16.18 +/- 0.26 0.008% * 0.7979% (0.97 0.02 0.02) = 0.000% HN ALA 61 - HA ILE 89 16.40 +/- 0.47 0.007% * 0.7415% (0.90 0.02 0.02) = 0.000% HN THR 39 - HA ILE 89 23.29 +/- 0.29 0.001% * 0.3399% (0.41 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.02 A, kept. Peak 2961 (0.10, 1.74, 34.76 ppm): 6 chemical-shift based assignments, quality = 0.739, support = 5.31, residual support = 214.1: O T QD1 ILE 89 - HB ILE 89 2.98 +/- 0.18 79.472% * 99.6065% (0.74 10.00 5.31 214.17) = 99.970% kept T QD1 ILE 89 - HB VAL 43 4.47 +/- 0.24 7.457% * 0.2175% (0.16 10.00 0.02 0.02) = 0.020% QG2 VAL 83 - HB ILE 89 4.50 +/- 0.46 8.176% * 0.0741% (0.55 1.00 0.02 0.02) = 0.008% T QD2 LEU 31 - HB VAL 43 6.04 +/- 0.26 1.223% * 0.0588% (0.04 10.00 0.02 0.02) = 0.001% QG2 VAL 83 - HB VAL 43 5.22 +/- 0.68 3.635% * 0.0162% (0.12 1.00 0.02 0.02) = 0.001% QD2 LEU 31 - HB ILE 89 10.88 +/- 0.49 0.037% * 0.0269% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.09 A, kept. Peak 2962 (-0.07, 1.74, 34.76 ppm): 2 chemical-shift based assignments, quality = 0.785, support = 4.97, residual support = 214.2: O T HG13 ILE 89 - HB ILE 89 2.26 +/- 0.02 99.781% * 99.7821% (0.78 10.00 4.97 214.17) = 100.000% kept T HG13 ILE 89 - HB VAL 43 6.39 +/- 0.44 0.219% * 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 = 5.54, residual support = 214.2: O HN ILE 89 - HB ILE 89 2.68 +/- 0.08 99.816% * 98.4449% (0.61 5.54 214.17) = 100.000% kept HN CYS 21 - HB VAL 43 9.01 +/- 0.53 0.076% * 0.0911% (0.16 0.02 0.02) = 0.000% HN ILE 89 - HB VAL 43 8.87 +/- 0.28 0.079% * 0.0776% (0.13 0.02 0.02) = 0.000% HN CYS 21 - HB ILE 89 11.97 +/- 0.53 0.013% * 0.4172% (0.72 0.02 0.02) = 0.000% HN ILE 119 - HB VAL 43 14.33 +/- 0.42 0.004% * 0.0961% (0.17 0.02 0.02) = 0.000% HN ILE 119 - HB ILE 89 19.03 +/- 0.34 0.001% * 0.4400% (0.76 0.02 0.02) = 0.000% HN SER 37 - HB VAL 43 15.62 +/- 0.40 0.003% * 0.0575% (0.10 0.02 0.02) = 0.000% HN LYS+ 33 - HB VAL 43 13.24 +/- 0.35 0.007% * 0.0201% (0.03 0.02 0.02) = 0.000% HN SER 37 - HB ILE 89 22.66 +/- 0.42 0.000% * 0.2634% (0.45 0.02 0.02) = 0.000% HN LYS+ 33 - HB ILE 89 19.13 +/- 0.48 0.001% * 0.0921% (0.16 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 2964 (5.61, 0.63, 17.89 ppm): 1 chemical-shift based assignment, quality = 0.411, support = 0.02, residual support = 0.02: HA LYS+ 106 - QG2 ILE 89 8.61 +/- 0.28 100.000% *100.0000% (0.41 0.02 0.02) = 100.000% kept Distance limit 3.42 A violated in 20 structures by 5.19 A, eliminated. Peak unassigned. Peak 2965 (7.75, 0.63, 17.89 ppm): 5 chemical-shift based assignments, quality = 0.944, support = 0.02, residual support = 15.4: HD1 TRP 87 - QG2 ILE 89 4.34 +/- 0.06 99.680% * 23.9067% (0.95 0.02 15.41) = 99.835% kept HN TRP 27 - QG2 ILE 89 11.98 +/- 0.35 0.229% * 8.6206% (0.34 0.02 0.02) = 0.083% HN LYS+ 102 - QG2 ILE 89 15.16 +/- 0.55 0.056% * 20.2366% (0.80 0.02 0.02) = 0.047% HN THR 39 - QG2 ILE 89 18.21 +/- 0.30 0.018% * 23.3294% (0.92 0.02 0.02) = 0.018% HN GLU- 36 - QG2 ILE 89 18.54 +/- 0.34 0.016% * 23.9067% (0.95 0.02 0.02) = 0.016% Distance limit 3.46 A violated in 20 structures by 0.87 A, eliminated. Peak unassigned. Peak 2966 (8.63, 0.63, 17.89 ppm): 5 chemical-shift based assignments, quality = 0.607, support = 7.22, residual support = 40.3: HN GLN 90 - QG2 ILE 89 1.81 +/- 0.28 99.982% * 99.1864% (0.61 7.22 40.27) = 100.000% kept HN SER 82 - QG2 ILE 89 8.41 +/- 0.17 0.016% * 0.4179% (0.92 0.02 0.02) = 0.000% HN ILE 103 - QG2 ILE 89 13.07 +/- 0.50 0.001% * 0.1861% (0.41 0.02 0.02) = 0.000% HN SER 117 - QG2 ILE 89 15.24 +/- 0.32 0.001% * 0.0699% (0.15 0.02 0.02) = 0.000% HN GLY 16 - QG2 ILE 89 18.41 +/- 0.52 0.000% * 0.1397% (0.31 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 2967 (3.06, 0.63, 17.89 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 0.75, residual support = 9.31: T HB2 PHE 45 - QG2 ILE 89 2.46 +/- 0.30 99.954% * 99.5807% (0.97 10.00 0.75 9.31) = 100.000% kept HB2 CYS 21 - QG2 ILE 89 9.63 +/- 0.53 0.032% * 0.1448% (0.53 1.00 0.02 0.02) = 0.000% QE LYS+ 111 - QG2 ILE 89 11.94 +/- 0.51 0.014% * 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 = 0.154, support = 5.29, residual support = 40.2: QG GLN 90 - QG2 ILE 89 3.88 +/- 0.19 93.211% * 89.4298% (0.15 5.29 40.27) = 99.913% kept HG2 MET 92 - QG2 ILE 89 7.29 +/- 0.49 2.540% * 1.5912% (0.73 0.02 0.02) = 0.048% HB2 GLU- 79 - QG2 ILE 89 8.58 +/- 0.56 0.894% * 1.2406% (0.57 0.02 0.02) = 0.013% HB2 ASP- 44 - QG2 ILE 89 7.57 +/- 0.35 1.772% * 0.6092% (0.28 0.02 0.02) = 0.013% HG2 PRO 52 - QG2 ILE 89 8.16 +/- 0.27 1.154% * 0.4878% (0.22 0.02 0.02) = 0.007% QG GLU- 114 - QG2 ILE 89 10.28 +/- 0.63 0.297% * 1.4175% (0.65 0.02 0.02) = 0.005% HB3 PHE 72 - QG2 ILE 89 12.27 +/- 0.76 0.103% * 0.4336% (0.20 0.02 0.02) = 0.001% QG GLU- 15 - QG2 ILE 89 17.33 +/- 1.01 0.013% * 0.8224% (0.38 0.02 0.02) = 0.000% QG GLU- 14 - QG2 ILE 89 18.09 +/- 1.17 0.010% * 0.5464% (0.25 0.02 0.02) = 0.000% HG3 GLU- 36 - QG2 ILE 89 21.31 +/- 0.34 0.004% * 1.5912% (0.73 0.02 0.02) = 0.000% QB MET 11 - QG2 ILE 89 24.61 +/- 1.80 0.002% * 1.8303% (0.84 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 1 structures by 0.38 A, kept. Peak 2969 (2.44, 0.63, 17.89 ppm): 8 chemical-shift based assignments, quality = 0.487, support = 0.75, residual support = 9.31: T HB3 PHE 45 - QG2 ILE 89 2.46 +/- 0.34 99.617% * 97.9151% (0.49 10.00 0.75 9.31) = 99.999% kept HB3 ASP- 86 - QG2 ILE 89 7.66 +/- 0.24 0.164% * 0.5364% (1.00 1.00 0.02 0.02) = 0.001% HG3 MET 96 - QG2 ILE 89 7.96 +/- 0.36 0.132% * 0.1830% (0.34 1.00 0.02 2.25) = 0.000% HB VAL 107 - QG2 ILE 89 8.90 +/- 0.20 0.072% * 0.0828% (0.15 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - QG2 ILE 89 12.83 +/- 0.63 0.010% * 0.2611% (0.49 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - QG2 ILE 89 14.11 +/- 0.52 0.004% * 0.4100% (0.76 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - QG2 ILE 89 17.12 +/- 0.47 0.001% * 0.5177% (0.97 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - QG2 ILE 89 20.65 +/- 0.88 0.000% * 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 = 0.474, support = 2.14, residual support = 13.1: QB ALA 84 - QG2 ILE 89 3.21 +/- 0.25 91.607% * 38.6037% (0.49 1.97 13.62) = 92.830% kept QB ALA 88 - QG2 ILE 89 5.31 +/- 0.11 4.930% * 54.9934% (0.31 4.43 6.65) = 7.117% kept HB3 LEU 80 - QG2 ILE 89 7.50 +/- 1.09 0.898% * 0.7980% (0.99 0.02 0.02) = 0.019% HB3 ASP- 44 - QG2 ILE 89 7.02 +/- 0.34 0.911% * 0.6984% (0.87 0.02 0.02) = 0.017% HB3 PRO 93 - QG2 ILE 89 6.54 +/- 0.22 1.445% * 0.3610% (0.45 0.02 0.02) = 0.014% HG LEU 98 - QG2 ILE 89 10.48 +/- 1.07 0.091% * 0.4883% (0.61 0.02 0.02) = 0.001% HG2 LYS+ 111 - QG2 ILE 89 11.47 +/- 0.55 0.051% * 0.7770% (0.97 0.02 0.02) = 0.001% HB2 LEU 63 - QG2 ILE 89 11.79 +/- 0.33 0.040% * 0.7616% (0.95 0.02 0.02) = 0.001% HB2 LEU 31 - QG2 ILE 89 13.35 +/- 0.31 0.019% * 0.7980% (0.99 0.02 0.02) = 0.000% HG2 LYS+ 99 - QG2 ILE 89 17.24 +/- 0.38 0.004% * 0.6153% (0.76 0.02 0.02) = 0.000% QB ALA 124 - QG2 ILE 89 18.98 +/- 0.41 0.002% * 0.5846% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 38 - QG2 ILE 89 20.39 +/- 0.53 0.002% * 0.5208% (0.65 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.05 A, kept. Peak 2971 (-0.07, 0.63, 17.89 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 5.69, residual support = 214.2: O T HG13 ILE 89 - QG2 ILE 89 2.88 +/- 0.19 100.000% *100.0000% (0.98 10.00 5.69 214.17) = 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 = 6.31, residual support = 214.2: T QD1 ILE 89 - QG2 ILE 89 1.71 +/- 0.03 99.749% * 99.2348% (0.92 10.00 6.31 214.17) = 99.998% kept T QG2 VAL 83 - QG2 ILE 89 4.71 +/- 0.34 0.247% * 0.7384% (0.69 10.00 0.02 0.02) = 0.002% QD2 LEU 31 - QG2 ILE 89 9.37 +/- 0.37 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 = 5.58, residual support = 214.2: O T QD1 ILE 89 - HG12 ILE 89 2.14 +/- 0.01 99.227% * 99.4549% (0.92 10.00 5.58 214.17) = 99.999% kept QG2 VAL 83 - HG12 ILE 89 5.02 +/- 0.50 0.756% * 0.0740% (0.69 1.00 0.02 0.02) = 0.001% T QD1 ILE 89 - HG3 LYS+ 99 14.72 +/- 0.37 0.001% * 0.4033% (0.37 10.00 0.02 0.02) = 0.000% QD2 LEU 31 - HG12 ILE 89 10.66 +/- 0.46 0.007% * 0.0269% (0.25 1.00 0.02 0.02) = 0.000% QD2 LEU 31 - HG3 LYS+ 99 10.44 +/- 0.85 0.008% * 0.0109% (0.10 1.00 0.02 0.02) = 0.000% QG2 VAL 83 - HG3 LYS+ 99 15.07 +/- 0.69 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 = 5.15, residual support = 214.2: O T HG13 ILE 89 - HG12 ILE 89 1.75 +/- 0.00 100.000% * 99.5961% (0.98 10.00 5.15 214.17) = 100.000% kept T HG13 ILE 89 - HG3 LYS+ 99 18.72 +/- 0.47 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 = 214.2: O T QD1 ILE 89 - HG13 ILE 89 2.15 +/- 0.01 95.113% * 99.8079% (0.90 10.00 5.27 214.17) = 99.994% kept QG2 VAL 83 - HG13 ILE 89 3.71 +/- 0.46 4.874% * 0.1113% (1.00 1.00 0.02 0.02) = 0.006% QD2 LEU 31 - HG13 ILE 89 9.57 +/- 0.51 0.013% * 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 = 5.69, residual support = 214.2: O T QG2 ILE 89 - HG13 ILE 89 2.88 +/- 0.19 98.614% * 99.9734% (0.84 10.00 5.69 214.17) = 100.000% kept QG1 VAL 83 - HG13 ILE 89 6.05 +/- 0.50 1.386% * 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 = 214.2: O T HB ILE 89 - HG13 ILE 89 2.26 +/- 0.02 99.765% * 98.8208% (0.49 10.00 4.97 214.17) = 99.998% kept T HB VAL 43 - HG13 ILE 89 6.39 +/- 0.44 0.219% * 0.9882% (0.49 10.00 0.02 0.02) = 0.002% QD LYS+ 81 - HG13 ILE 89 9.92 +/- 0.55 0.015% * 0.0835% (0.41 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HG13 ILE 89 17.03 +/- 0.34 0.001% * 0.0762% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG13 ILE 89 17.34 +/- 0.49 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 = 5.49, residual support = 214.2: HN ILE 89 - HG13 ILE 89 2.67 +/- 0.38 99.975% * 98.7727% (0.76 5.49 214.17) = 100.000% kept HN CYS 21 - HG13 ILE 89 11.70 +/- 0.66 0.022% * 0.4222% (0.90 0.02 0.02) = 0.000% HN ILE 119 - HG13 ILE 89 18.08 +/- 0.36 0.001% * 0.4454% (0.95 0.02 0.02) = 0.000% HN SER 37 - HG13 ILE 89 20.86 +/- 0.40 0.001% * 0.2666% (0.57 0.02 0.02) = 0.000% HN LYS+ 33 - HG13 ILE 89 17.61 +/- 0.47 0.002% * 0.0932% (0.20 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 = 214.2: HN ILE 89 - HG12 ILE 89 1.88 +/- 0.18 99.993% * 98.2162% (0.76 5.73 214.17) = 100.000% kept HN SER 37 - HG3 LYS+ 99 10.22 +/- 0.65 0.005% * 0.1031% (0.23 0.02 0.02) = 0.000% HN CYS 21 - HG12 ILE 89 13.25 +/- 0.49 0.001% * 0.4026% (0.90 0.02 0.02) = 0.000% HN ILE 119 - HG12 ILE 89 17.79 +/- 0.44 0.000% * 0.4246% (0.95 0.02 0.02) = 0.000% HN ILE 119 - HG3 LYS+ 99 15.02 +/- 0.59 0.000% * 0.1722% (0.38 0.02 0.02) = 0.000% HN LYS+ 33 - HG3 LYS+ 99 13.53 +/- 0.70 0.001% * 0.0360% (0.08 0.02 0.02) = 0.000% HN CYS 21 - HG3 LYS+ 99 18.57 +/- 1.03 0.000% * 0.1633% (0.36 0.02 0.02) = 0.000% HN SER 37 - HG12 ILE 89 21.87 +/- 0.32 0.000% * 0.2541% (0.57 0.02 0.02) = 0.000% HN LYS+ 33 - HG12 ILE 89 18.91 +/- 0.43 0.000% * 0.0888% (0.20 0.02 0.02) = 0.000% HN ILE 89 - HG3 LYS+ 99 20.68 +/- 0.37 0.000% * 0.1391% (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, 9.19 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 5.27, residual support = 214.2: O T HG13 ILE 89 - QD1 ILE 89 2.15 +/- 0.01 100.000% *100.0000% (0.98 10.00 5.27 214.17) = 100.000% kept Distance limit 2.49 A violated in 0 structures by 0.00 A, kept. Peak 2981 (0.64, 0.09, 9.19 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 6.31, residual support = 214.2: T QG2 ILE 89 - QD1 ILE 89 1.71 +/- 0.03 99.946% * 99.7342% (0.84 10.00 6.31 214.17) = 100.000% kept T QG1 VAL 83 - QD1 ILE 89 6.16 +/- 0.60 0.054% * 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, 9.19 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 5.58, residual support = 214.2: O T HG12 ILE 89 - QD1 ILE 89 2.14 +/- 0.01 99.959% * 99.2664% (1.00 10.00 5.58 214.17) = 100.000% kept HG2 LYS+ 74 - QD1 ILE 89 8.33 +/- 0.46 0.031% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD1 ILE 89 14.72 +/- 0.37 0.001% * 0.4460% (0.45 10.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - QD1 ILE 89 11.56 +/- 0.48 0.004% * 0.0975% (0.98 1.00 0.02 0.02) = 0.000% HG LEU 71 - QD1 ILE 89 14.41 +/- 0.88 0.001% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - QD1 ILE 89 13.83 +/- 0.73 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD1 ILE 89 14.35 +/- 0.40 0.001% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD1 ILE 89 15.70 +/- 0.95 0.001% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.71 A violated in 0 structures by 0.00 A, kept. Peak 2983 (1.75, 0.09, 9.19 ppm): 5 chemical-shift based assignments, quality = 0.486, support = 5.31, residual support = 214.0: O T HB ILE 89 - QD1 ILE 89 2.98 +/- 0.18 91.312% * 98.8208% (0.49 10.00 5.31 214.17) = 99.906% kept T HB VAL 43 - QD1 ILE 89 4.47 +/- 0.24 8.573% * 0.9882% (0.49 10.00 0.02 0.02) = 0.094% QD LYS+ 81 - QD1 ILE 89 9.53 +/- 0.58 0.092% * 0.0835% (0.41 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - QD1 ILE 89 13.23 +/- 0.30 0.013% * 0.0762% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD1 ILE 89 13.50 +/- 0.46 0.011% * 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, 9.19 ppm): 6 chemical-shift based assignments, quality = 0.526, support = 0.75, residual support = 2.25: T HB3 MET 96 - QD1 ILE 89 3.55 +/- 0.09 99.855% * 98.5213% (0.53 10.00 0.75 2.25) = 100.000% kept HB VAL 18 - QD1 ILE 89 11.89 +/- 0.40 0.072% * 0.3029% (0.61 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - QD1 ILE 89 14.29 +/- 0.35 0.024% * 0.4478% (0.90 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - QD1 ILE 89 14.39 +/- 0.54 0.024% * 0.4332% (0.87 1.00 0.02 0.02) = 0.000% HB2 LEU 67 - QD1 ILE 89 14.49 +/- 0.62 0.022% * 0.1703% (0.34 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - QD1 ILE 89 20.18 +/- 1.00 0.003% * 0.1245% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.12 A, kept. Peak 2985 (2.49, 0.09, 9.19 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 3.44, residual support = 15.4: T HB3 TRP 87 - QD1 ILE 89 1.99 +/- 0.25 99.721% * 99.8369% (0.76 10.00 3.44 15.41) = 100.000% kept HG3 MET 96 - QD1 ILE 89 5.60 +/- 0.37 0.278% * 0.0177% (0.14 1.00 0.02 2.25) = 0.000% HG3 GLN 116 - QD1 ILE 89 16.50 +/- 0.36 0.000% * 0.1091% (0.84 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - QD1 ILE 89 18.97 +/- 0.73 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, 9.19 ppm): 2 chemical-shift based assignments, quality = 0.52, support = 0.02, residual support = 0.02: HA PHE 60 - QD1 ILE 89 9.65 +/- 0.23 69.948% * 62.4025% (0.57 0.02 0.02) = 79.438% kept HB THR 118 - QD1 ILE 89 11.11 +/- 0.19 30.052% * 37.5975% (0.34 0.02 0.02) = 20.562% kept Distance limit 2.83 A violated in 20 structures by 6.25 A, eliminated. Peak unassigned. Peak 2987 (6.84, 0.09, 9.19 ppm): 4 chemical-shift based assignments, quality = 0.448, support = 1.69, residual support = 9.31: QD PHE 45 - QD1 ILE 89 2.80 +/- 0.13 99.984% * 94.2522% (0.45 1.69 9.31) = 100.000% kept HD2 HIS 122 - QD1 ILE 89 12.65 +/- 0.49 0.012% * 2.4636% (0.99 0.02 0.02) = 0.000% HE22 GLN 116 - QD1 ILE 89 17.30 +/- 0.92 0.002% * 2.4364% (0.98 0.02 0.02) = 0.000% HE22 GLN 17 - QD1 ILE 89 18.50 +/- 0.99 0.001% * 0.8478% (0.34 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 2988 (7.69, 0.09, 9.19 ppm): 4 chemical-shift based assignments, quality = 0.91, support = 2.24, residual support = 15.4: HN TRP 87 - QD1 ILE 89 4.15 +/- 0.13 74.011% * 79.1244% (0.97 2.26 15.41) = 92.056% kept HE3 TRP 87 - QD1 ILE 89 4.96 +/- 0.17 25.958% * 19.4668% (0.28 1.93 15.41) = 7.943% kept HN GLN 17 - QD1 ILE 89 16.48 +/- 0.37 0.019% * 0.7240% (1.00 0.02 0.02) = 0.000% HD21 ASN 69 - QD1 ILE 89 17.90 +/- 0.91 0.012% * 0.6848% (0.95 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.17 A, kept. Peak 2989 (7.92, 0.09, 9.19 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 5.86, residual support = 214.2: HN ILE 89 - QD1 ILE 89 3.51 +/- 0.11 99.713% * 98.8493% (0.76 5.86 214.17) = 99.999% kept HN CYS 21 - QD1 ILE 89 9.78 +/- 0.39 0.226% * 0.3959% (0.90 0.02 0.02) = 0.001% HN ILE 119 - QD1 ILE 89 13.16 +/- 0.28 0.037% * 0.4176% (0.95 0.02 0.02) = 0.000% HN SER 37 - QD1 ILE 89 17.28 +/- 0.36 0.007% * 0.2499% (0.57 0.02 0.02) = 0.000% HN LYS+ 33 - QD1 ILE 89 14.95 +/- 0.41 0.017% * 0.0874% (0.20 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 2990 (8.61, 2.27, 34.07 ppm): 3 chemical-shift based assignments, quality = 0.685, support = 5.68, residual support = 89.8: HN GLN 90 - QG GLN 90 3.10 +/- 0.47 99.905% * 99.2291% (0.69 5.68 89.82) = 100.000% kept HN GLY 109 - QG GLN 90 10.29 +/- 1.41 0.091% * 0.3492% (0.69 0.02 0.02) = 0.000% HN ILE 103 - QG GLN 90 17.46 +/- 0.74 0.004% * 0.4217% (0.83 0.02 0.02) = 0.000% Distance limit 3.74 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 = 89.8: O HN GLN 90 - HB3 GLN 90 3.52 +/- 0.20 99.288% * 99.4175% (0.83 5.59 89.82) = 99.999% kept HN SER 82 - HB3 GLN 90 8.73 +/- 1.51 0.592% * 0.1609% (0.37 0.02 0.02) = 0.001% HN GLY 109 - HB3 GLN 90 11.33 +/- 0.91 0.116% * 0.0998% (0.23 0.02 0.02) = 0.000% HN ILE 103 - HB3 GLN 90 19.28 +/- 0.75 0.004% * 0.3218% (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 = 3.87, residual support = 54.6: O HN GLU- 79 - HB3 GLU- 79 3.24 +/- 0.31 97.709% * 91.9233% (0.16 3.88 54.66) = 99.959% kept HN SER 85 - HB2 GLN 90 6.88 +/- 0.91 1.686% * 1.8015% (0.61 0.02 0.02) = 0.034% HN THR 94 - HB2 GLN 90 9.79 +/- 0.43 0.149% * 1.6192% (0.55 0.02 0.02) = 0.003% HN GLU- 79 - HB2 GLN 90 8.92 +/- 1.37 0.311% * 0.6554% (0.22 0.02 0.02) = 0.002% HN SER 85 - HB3 GLU- 79 10.19 +/- 0.29 0.118% * 1.3037% (0.44 0.02 0.02) = 0.002% HN THR 94 - HB3 GLU- 79 13.66 +/- 0.64 0.019% * 1.1718% (0.40 0.02 0.02) = 0.000% HN GLN 32 - HB3 GLU- 79 16.09 +/- 0.66 0.008% * 0.6403% (0.22 0.02 0.02) = 0.000% HN GLN 32 - HB2 GLN 90 22.59 +/- 0.76 0.001% * 0.8847% (0.30 0.02 0.02) = 0.000% Distance limit 3.49 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 = 4.26, residual support = 54.7: O T HA GLU- 79 - HB3 GLU- 79 2.77 +/- 0.13 86.302% * 97.1719% (0.57 10.00 4.26 54.66) = 99.982% kept HB THR 77 - HB2 GLN 90 4.17 +/- 1.36 12.923% * 0.1097% (0.64 1.00 0.02 0.13) = 0.017% HA SER 85 - HB2 GLN 90 6.56 +/- 0.68 0.584% * 0.1097% (0.64 1.00 0.02 0.02) = 0.001% T HA GLU- 79 - HB2 GLN 90 10.37 +/- 1.29 0.042% * 1.3427% (0.78 10.00 0.02 0.02) = 0.001% HB THR 77 - HB3 GLU- 79 8.49 +/- 0.33 0.111% * 0.0794% (0.46 1.00 0.02 0.02) = 0.000% HA SER 85 - HB3 GLU- 79 12.71 +/- 0.27 0.010% * 0.0794% (0.46 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB2 GLN 90 13.18 +/- 0.43 0.008% * 0.0995% (0.58 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 GLN 90 14.18 +/- 0.84 0.005% * 0.1188% (0.69 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB3 GLU- 79 13.08 +/- 0.45 0.008% * 0.0720% (0.42 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB2 GLN 90 16.66 +/- 0.64 0.002% * 0.0776% (0.45 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB3 GLU- 79 16.83 +/- 0.78 0.002% * 0.0561% (0.33 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 GLN 90 19.83 +/- 0.62 0.001% * 0.1229% (0.72 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB3 GLU- 79 18.96 +/- 0.93 0.001% * 0.0860% (0.50 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB3 GLU- 79 20.83 +/- 0.65 0.001% * 0.0889% (0.52 1.00 0.02 0.02) = 0.000% HA THR 39 - HB3 GLU- 79 24.13 +/- 0.44 0.000% * 0.0938% (0.55 1.00 0.02 0.02) = 0.000% HA THR 39 - HB2 GLN 90 27.96 +/- 0.42 0.000% * 0.1296% (0.76 1.00 0.02 0.02) = 0.000% HA MET 11 - HB3 GLU- 79 28.70 +/- 2.26 0.000% * 0.0681% (0.40 1.00 0.02 0.02) = 0.000% HA MET 11 - HB2 GLN 90 37.70 +/- 2.26 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 = 0.669, support = 0.438, residual support = 0.0419: QB ALA 88 - QG GLN 90 5.93 +/- 1.16 17.429% * 90.5346% (0.62 0.54 0.02) = 80.039% kept QG2 THR 77 - QG GLN 90 3.64 +/- 1.10 82.518% * 4.7678% (0.88 0.02 0.13) = 19.956% kept QG2 THR 23 - QG GLN 90 12.06 +/- 1.85 0.051% * 1.8255% (0.34 0.02 0.02) = 0.005% HG2 LYS+ 99 - QG GLN 90 22.66 +/- 0.48 0.001% * 1.2129% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 38 - QG GLN 90 25.31 +/- 0.93 0.001% * 1.6592% (0.31 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 3 structures by 0.20 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2995 (1.53, 2.27, 34.07 ppm): 10 chemical-shift based assignments, quality = 0.279, support = 0.0197, residual support = 0.0197: QG LYS+ 81 - QG GLN 90 5.39 +/- 1.97 93.198% * 3.4351% (0.18 0.02 0.02) = 81.663% kept HB3 LYS+ 111 - QG GLN 90 15.25 +/- 1.54 2.233% * 17.3580% (0.90 0.02 0.02) = 9.888% kept HD3 LYS+ 74 - QG GLN 90 12.15 +/- 1.40 1.089% * 17.3194% (0.89 0.02 0.02) = 4.813% kept HG2 LYS+ 106 - QG GLN 90 13.41 +/- 1.24 2.854% * 2.6782% (0.14 0.02 0.02) = 1.949% kept HG LEU 104 - QG GLN 90 19.57 +/- 0.72 0.161% * 17.0143% (0.88 0.02 0.02) = 0.701% HB3 LYS+ 121 - QG GLN 90 21.47 +/- 1.03 0.111% * 17.0143% (0.88 0.02 0.02) = 0.482% QD LYS+ 66 - QG GLN 90 21.51 +/- 1.09 0.072% * 9.8273% (0.51 0.02 0.02) = 0.181% HD2 LYS+ 121 - QG GLN 90 20.66 +/- 1.31 0.165% * 3.8645% (0.20 0.02 0.02) = 0.162% HG2 LYS+ 33 - QG GLN 90 21.33 +/- 1.25 0.051% * 8.4490% (0.44 0.02 0.02) = 0.110% HG2 LYS+ 65 - QG GLN 90 21.12 +/- 0.97 0.065% * 3.0399% (0.16 0.02 0.02) = 0.050% Distance limit 3.60 A violated in 12 structures by 1.69 A, eliminated. Peak unassigned. Peak 2996 (2.26, 1.89, 34.43 ppm): 11 chemical-shift based assignments, quality = 0.726, support = 2.96, residual support = 61.9: O HG3 MET 92 - HB2 MET 92 2.75 +/- 0.28 99.588% * 80.3653% (0.73 1.00 2.96 61.91) = 99.971% kept T QG GLN 90 - HB2 MET 92 8.23 +/- 1.70 0.389% * 5.9937% (0.80 10.00 0.02 0.02) = 0.029% T HB2 ASP- 105 - HB2 MET 92 15.76 +/- 0.52 0.003% * 2.5533% (0.34 10.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 MET 92 13.55 +/- 0.55 0.008% * 0.4540% (0.61 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 MET 92 16.20 +/- 0.78 0.003% * 0.7469% (1.00 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB2 MET 92 14.23 +/- 0.92 0.006% * 0.1311% (0.18 1.00 0.02 0.02) = 0.000% T QG GLU- 14 - HB2 MET 92 26.57 +/- 1.05 0.000% * 4.8422% (0.65 10.00 0.02 0.02) = 0.000% T QG GLU- 15 - HB2 MET 92 25.45 +/- 1.25 0.000% * 3.6435% (0.49 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 MET 92 19.61 +/- 0.92 0.001% * 0.5435% (0.73 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 MET 92 26.30 +/- 1.06 0.000% * 0.6252% (0.84 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HB2 MET 92 27.72 +/- 0.70 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 = 3.65, residual support = 61.9: O HN MET 92 - HB2 MET 92 3.37 +/- 0.27 99.740% * 98.5249% (0.92 3.65 61.91) = 99.999% kept HN THR 46 - HB2 MET 92 10.08 +/- 0.68 0.162% * 0.5829% (1.00 0.02 0.02) = 0.001% HN LYS+ 112 - HB2 MET 92 11.60 +/- 1.01 0.093% * 0.1624% (0.28 0.02 0.02) = 0.000% HN LYS+ 74 - HB2 MET 92 17.58 +/- 0.61 0.006% * 0.4678% (0.80 0.02 0.02) = 0.000% HN MET 11 - HB2 MET 92 40.17 +/- 1.69 0.000% * 0.2619% (0.45 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.07 A, kept. Peak 2998 (4.89, 1.89, 34.43 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 3.87, residual support = 61.9: O T HA MET 92 - HB2 MET 92 2.78 +/- 0.30 99.999% * 99.8006% (0.61 10.00 3.87 61.91) = 100.000% kept HA HIS 122 - HB2 MET 92 22.75 +/- 0.60 0.000% * 0.1318% (0.80 1.00 0.02 0.02) = 0.000% HA VAL 41 - HB2 MET 92 21.10 +/- 0.54 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 = 3.25, residual support = 61.9: O HG3 MET 92 - HB3 MET 92 2.73 +/- 0.29 99.711% * 95.3466% (0.73 3.25 61.91) = 99.998% kept QG GLN 90 - HB3 MET 92 8.63 +/- 1.21 0.259% * 0.6478% (0.80 0.02 0.02) = 0.002% HB2 ASP- 44 - HB3 MET 92 12.75 +/- 0.45 0.012% * 0.4907% (0.61 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 MET 92 15.10 +/- 0.84 0.004% * 0.8072% (1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HB3 MET 92 14.78 +/- 0.79 0.005% * 0.2760% (0.34 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 MET 92 14.08 +/- 1.19 0.007% * 0.1417% (0.18 0.02 0.02) = 0.000% HB3 PHE 72 - HB3 MET 92 18.75 +/- 0.88 0.001% * 0.5875% (0.73 0.02 0.02) = 0.000% HB2 GLU- 29 - HB3 MET 92 25.88 +/- 1.05 0.000% * 0.6758% (0.84 0.02 0.02) = 0.000% QG GLU- 14 - HB3 MET 92 25.96 +/- 1.05 0.000% * 0.5234% (0.65 0.02 0.02) = 0.000% QG GLU- 15 - HB3 MET 92 24.72 +/- 1.14 0.000% * 0.3938% (0.49 0.02 0.02) = 0.000% HG2 GLU- 100 - HB3 MET 92 26.86 +/- 0.58 0.000% * 0.1095% (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 = 4.17, residual support = 61.9: O T HA MET 92 - HB3 MET 92 2.81 +/- 0.19 99.999% * 99.8006% (0.61 10.00 4.17 61.91) = 100.000% kept HA HIS 122 - HB3 MET 92 21.68 +/- 0.85 0.001% * 0.1318% (0.80 1.00 0.02 0.02) = 0.000% HA VAL 41 - HB3 MET 92 20.25 +/- 0.37 0.001% * 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 = 61.9: O T HA MET 92 - HG2 MET 92 2.77 +/- 0.30 99.999% * 99.8006% (0.61 10.00 2.49 61.91) = 100.000% kept HA HIS 122 - HG2 MET 92 23.74 +/- 1.21 0.000% * 0.1318% (0.80 1.00 0.02 0.02) = 0.000% HA VAL 41 - HG2 MET 92 22.30 +/- 0.49 0.000% * 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 = 0.302, support = 0.0199, residual support = 2.99: HB2 SER 37 - QG2 THR 39 3.94 +/- 0.51 98.401% * 10.7941% (0.30 0.02 3.09) = 96.987% kept HA1 GLY 16 - QG2 THR 39 8.90 +/- 1.08 1.301% * 21.7367% (0.60 0.02 0.02) = 2.582% kept HA LYS+ 66 - QG2 THR 39 10.95 +/- 0.51 0.267% * 16.6488% (0.46 0.02 0.02) = 0.406% HA1 GLY 16 - QG2 THR 23 18.79 +/- 0.51 0.010% * 12.1974% (0.33 0.02 0.02) = 0.011% HB2 SER 37 - QG2 THR 23 18.77 +/- 0.63 0.011% * 6.0571% (0.17 0.02 0.02) = 0.006% HA LYS+ 66 - QG2 THR 23 22.72 +/- 0.61 0.003% * 9.3424% (0.26 0.02 0.02) = 0.003% HA LYS+ 66 - QB ALA 91 22.72 +/- 0.69 0.003% * 7.8619% (0.22 0.02 0.02) = 0.002% HA1 GLY 16 - QB ALA 91 24.11 +/- 0.76 0.002% * 10.2645% (0.28 0.02 0.02) = 0.002% HB2 SER 37 - QB ALA 91 25.90 +/- 0.63 0.001% * 5.0972% (0.14 0.02 0.02) = 0.001% Distance limit 3.29 A violated in 11 structures by 0.70 A, eliminated. Peak unassigned. Peak 3003 (8.45, 1.69, 34.43 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 3.96, residual support = 61.9: O HN MET 92 - HB3 MET 92 3.93 +/- 0.14 99.374% * 99.2639% (0.92 3.96 61.91) = 99.998% kept HN THR 46 - HB3 MET 92 9.67 +/- 0.78 0.509% * 0.4152% (0.76 0.02 0.02) = 0.002% HN ASP- 113 - HB3 MET 92 12.62 +/- 0.86 0.101% * 0.1355% (0.25 0.02 0.02) = 0.000% HN LYS+ 74 - HB3 MET 92 16.97 +/- 0.60 0.016% * 0.1853% (0.34 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.08 A, kept. Peak 3004 (4.43, 1.69, 34.43 ppm): 10 chemical-shift based assignments, quality = 0.694, support = 0.0198, residual support = 0.0198: HA THR 46 - HB3 MET 92 8.04 +/- 0.71 52.180% * 16.4223% (0.80 0.02 0.02) = 80.887% kept HA GLN 90 - HB3 MET 92 8.43 +/- 0.31 40.146% * 3.5917% (0.18 0.02 0.02) = 13.611% kept HA PHE 55 - HB3 MET 92 12.20 +/- 0.98 5.552% * 6.3300% (0.31 0.02 0.02) = 3.317% kept HA VAL 42 - HB3 MET 92 16.15 +/- 0.41 0.814% * 18.3930% (0.90 0.02 0.02) = 1.413% kept HA PRO 58 - HB3 MET 92 15.52 +/- 0.33 1.017% * 5.1139% (0.25 0.02 0.02) = 0.491% HA GLN 17 - HB3 MET 92 22.29 +/- 0.55 0.115% * 17.7900% (0.87 0.02 0.02) = 0.193% HA LEU 40 - HB3 MET 92 22.61 +/- 0.48 0.108% * 3.1644% (0.15 0.02 0.02) = 0.032% HA SER 37 - HB3 MET 92 30.93 +/- 0.53 0.016% * 17.7900% (0.87 0.02 0.02) = 0.027% HA GLU- 15 - HB3 MET 92 26.43 +/- 0.54 0.041% * 5.7022% (0.28 0.02 0.02) = 0.022% HA SER 13 - HB3 MET 92 32.77 +/- 1.03 0.011% * 5.7022% (0.28 0.02 0.02) = 0.006% Distance limit 4.06 A violated in 20 structures by 3.13 A, eliminated. Peak unassigned. Peak 3005 (4.91, 2.24, 33.13 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 3.97, residual support = 61.9: O T HA MET 92 - HG3 MET 92 2.95 +/- 0.61 99.992% * 99.9198% (0.99 10.00 3.97 61.91) = 100.000% kept HA LYS+ 74 - HG3 MET 92 15.98 +/- 0.57 0.007% * 0.0491% (0.49 1.00 0.02 0.02) = 0.000% HA HIS 122 - HG3 MET 92 24.04 +/- 0.81 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 = 3.74, residual support = 61.9: HN MET 92 - HG3 MET 92 3.33 +/- 0.37 99.882% * 99.2221% (0.92 3.74 61.91) = 100.000% kept HN THR 46 - HG3 MET 92 11.03 +/- 0.67 0.089% * 0.4388% (0.76 0.02 0.02) = 0.000% HN ASP- 113 - HG3 MET 92 13.95 +/- 0.85 0.025% * 0.1432% (0.25 0.02 0.02) = 0.000% HN LYS+ 74 - HG3 MET 92 18.76 +/- 0.62 0.004% * 0.1959% (0.34 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 3007 (6.88, 2.06, 34.10 ppm): 4 chemical-shift based assignments, quality = 0.408, support = 0.0198, residual support = 0.0198: QD PHE 45 - HB2 PRO 93 7.29 +/- 0.41 94.784% * 67.4545% (0.41 0.02 0.02) = 99.189% kept HN LYS+ 65 - HB2 PRO 93 14.92 +/- 0.43 1.355% * 25.3164% (0.15 0.02 0.02) = 0.532% QD PHE 45 - HG3 GLN 30 13.01 +/- 0.51 3.151% * 5.2564% (0.03 0.02 0.02) = 0.257% HN LYS+ 65 - HG3 GLN 30 16.71 +/- 0.89 0.710% * 1.9728% (0.01 0.02 0.02) = 0.022% Distance limit 4.16 A violated in 20 structures by 3.13 A, eliminated. Peak unassigned. Peak 3008 (8.03, 2.06, 34.10 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 4.37, residual support = 15.5: O HN THR 94 - HB2 PRO 93 3.91 +/- 0.15 99.845% * 99.4557% (1.00 4.37 15.51) = 100.000% kept HN GLU- 79 - HB2 PRO 93 13.25 +/- 0.82 0.071% * 0.3312% (0.73 0.02 0.02) = 0.000% HN SER 85 - HB2 PRO 93 15.01 +/- 0.47 0.033% * 0.1408% (0.31 0.02 0.02) = 0.000% HN GLU- 79 - HG3 GLN 30 15.37 +/- 0.59 0.029% * 0.0258% (0.06 0.02 0.02) = 0.000% HN THR 94 - HG3 GLN 30 18.56 +/- 0.67 0.009% * 0.0355% (0.08 0.02 0.02) = 0.000% HN SER 85 - HG3 GLN 30 17.51 +/- 0.57 0.013% * 0.0110% (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 = 0.407, support = 0.0198, residual support = 0.0198: QD PHE 45 - HG2 PRO 93 8.89 +/- 0.34 97.589% * 72.7108% (0.41 0.02 0.02) = 99.081% kept HN LYS+ 65 - HG2 PRO 93 16.54 +/- 0.60 2.411% * 27.2892% (0.15 0.02 0.02) = 0.919% Distance limit 4.00 A violated in 20 structures by 4.89 A, eliminated. Peak unassigned. Peak 3010 (2.05, 1.68, 24.81 ppm): 9 chemical-shift based assignments, quality = 0.835, support = 5.3, residual support = 130.8: O HB2 PRO 93 - HG3 PRO 93 2.31 +/- 0.00 99.897% * 95.2291% (0.84 1.00 5.30 130.80) = 100.000% kept HB2 ARG+ 54 - HG3 PRO 93 7.99 +/- 0.57 0.064% * 0.4291% (1.00 1.00 0.02 0.02) = 0.000% HB VAL 108 - HG3 PRO 93 8.78 +/- 0.70 0.037% * 0.4291% (1.00 1.00 0.02 0.02) = 0.000% HB ILE 119 - HG3 PRO 93 14.25 +/- 0.54 0.002% * 0.3857% (0.90 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HG3 PRO 93 23.33 +/- 0.81 0.000% * 2.6085% (0.61 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG3 PRO 93 21.95 +/- 0.57 0.000% * 0.3857% (0.90 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG3 PRO 93 27.59 +/- 0.24 0.000% * 0.3592% (0.84 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG3 PRO 93 24.08 +/- 0.88 0.000% * 0.1072% (0.25 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HG3 PRO 93 35.86 +/- 2.01 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 = 130.8: O T HG2 PRO 93 - HG3 PRO 93 1.75 +/- 0.00 98.790% * 96.9677% (0.99 10.00 3.97 130.80) = 100.000% kept HB3 PRO 52 - HG3 PRO 93 3.97 +/- 0.60 1.209% * 0.0367% (0.38 1.00 0.02 1.30) = 0.000% T QB LYS+ 65 - HG3 PRO 93 15.71 +/- 0.53 0.000% * 0.7477% (0.76 10.00 0.02 0.02) = 0.000% T HB VAL 41 - HG3 PRO 93 20.28 +/- 0.80 0.000% * 0.7834% (0.80 10.00 0.02 0.02) = 0.000% T QB LYS+ 102 - HG3 PRO 93 21.48 +/- 0.33 0.000% * 0.8486% (0.87 10.00 0.02 0.02) = 0.000% T HG LEU 123 - HG3 PRO 93 19.44 +/- 0.72 0.000% * 0.3672% (0.38 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 PRO 93 16.21 +/- 0.49 0.000% * 0.0925% (0.95 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 PRO 93 18.39 +/- 0.65 0.000% * 0.0633% (0.65 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 PRO 93 21.87 +/- 0.67 0.000% * 0.0710% (0.73 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 PRO 93 20.85 +/- 0.83 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 = 130.8: O T HG3 PRO 93 - HG2 PRO 93 1.75 +/- 0.00 99.453% * 97.0769% (0.95 10.00 3.97 130.80) = 99.999% kept HB3 MET 92 - HG2 PRO 93 4.27 +/- 0.43 0.538% * 0.0947% (0.92 1.00 0.02 1.29) = 0.001% T HD2 LYS+ 111 - HG2 PRO 93 8.94 +/- 0.60 0.007% * 1.0059% (0.98 10.00 0.02 0.02) = 0.000% QD LYS+ 106 - HG2 PRO 93 11.92 +/- 0.60 0.001% * 0.0622% (0.61 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 PRO 93 17.04 +/- 0.99 0.000% * 0.2285% (0.22 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG2 PRO 93 21.42 +/- 1.35 0.000% * 0.8217% (0.80 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 PRO 93 16.62 +/- 0.59 0.000% * 0.0822% (0.80 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 PRO 93 19.74 +/- 0.75 0.000% * 0.0990% (0.97 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 PRO 93 16.55 +/- 0.61 0.000% * 0.0285% (0.28 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 PRO 93 15.84 +/- 0.55 0.000% * 0.0203% (0.20 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG2 PRO 93 26.90 +/- 0.44 0.000% * 0.4219% (0.41 10.00 0.02 0.02) = 0.000% QD LYS+ 99 - HG2 PRO 93 19.84 +/- 0.44 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 = 0.965, support = 3.97, residual support = 130.8: O HD3 PRO 93 - HG3 PRO 93 2.30 +/- 0.00 94.145% * 97.7036% (0.97 3.97 130.80) = 99.971% kept HB3 CYS 53 - HG3 PRO 93 4.37 +/- 0.96 3.930% * 0.4262% (0.84 0.02 0.02) = 0.018% QB PHE 55 - HG3 PRO 93 5.66 +/- 1.29 1.855% * 0.5091% (1.00 0.02 0.02) = 0.010% HB2 PHE 59 - HG3 PRO 93 8.24 +/- 0.64 0.049% * 0.4710% (0.92 0.02 0.02) = 0.000% HD2 ARG+ 54 - HG3 PRO 93 9.51 +/- 0.75 0.022% * 0.3899% (0.76 0.02 0.02) = 0.000% HD3 PRO 68 - HG3 PRO 93 22.01 +/- 0.81 0.000% * 0.5001% (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 = 130.8: O HD2 PRO 93 - HG3 PRO 93 2.87 +/- 0.00 99.981% * 97.2575% (0.25 3.97 130.80) = 100.000% kept HA THR 77 - HG3 PRO 93 12.24 +/- 0.78 0.018% * 1.8147% (0.92 0.02 0.02) = 0.000% HB2 TRP 27 - HG3 PRO 93 20.94 +/- 0.43 0.001% * 0.4902% (0.25 0.02 0.02) = 0.000% HA LEU 31 - HG3 PRO 93 22.76 +/- 0.47 0.000% * 0.4377% (0.22 0.02 0.02) = 0.000% Distance limit 3.62 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 16.49 +/- 0.57 100.000% *100.0000% (0.57 0.02 0.02) = 100.000% kept Distance limit 4.04 A violated in 20 structures by 12.45 A, eliminated. Peak unassigned. Peak 3018 (8.75, 3.58, 50.24 ppm): 4 chemical-shift based assignments, quality = 0.712, support = 2.96, residual support = 6.69: HN ALA 110 - HD2 PRO 93 3.40 +/- 0.35 99.545% * 99.2027% (0.71 2.96 6.69) = 99.998% kept HN PHE 45 - HD2 PRO 93 8.64 +/- 0.36 0.418% * 0.5718% (0.61 0.02 0.02) = 0.002% HN ASP- 44 - HD2 PRO 93 12.97 +/- 0.37 0.036% * 0.1056% (0.11 0.02 0.02) = 0.000% HN GLU- 25 - HD2 PRO 93 24.24 +/- 0.48 0.001% * 0.1199% (0.13 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.01 A, kept. Peak 3019 (4.60, 3.58, 50.24 ppm): 6 chemical-shift based assignments, quality = 0.382, support = 0.987, residual support = 0.986: HA1 GLY 109 - HD2 PRO 93 3.57 +/- 0.48 98.434% * 88.9836% (0.38 0.99 0.99) = 99.969% kept HA CYS 50 - HD2 PRO 93 7.51 +/- 0.35 1.440% * 1.6684% (0.35 0.02 0.02) = 0.027% HA TRP 49 - HD2 PRO 93 11.45 +/- 0.36 0.111% * 2.3545% (0.50 0.02 0.02) = 0.003% HA CYS 21 - HD2 PRO 93 20.12 +/- 0.38 0.004% * 2.9732% (0.63 0.02 0.02) = 0.000% HA LYS+ 102 - HD2 PRO 93 22.23 +/- 0.27 0.002% * 3.4200% (0.72 0.02 0.02) = 0.000% HA ALA 20 - HD2 PRO 93 17.41 +/- 0.47 0.009% * 0.6003% (0.13 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.03 A, kept. Peak 3020 (1.43, 3.58, 50.24 ppm): 13 chemical-shift based assignments, quality = 0.687, support = 2.31, residual support = 6.69: QB ALA 110 - HD2 PRO 93 2.94 +/- 0.59 99.855% * 93.8304% (0.69 2.31 6.69) = 100.000% kept QB ALA 61 - HD2 PRO 93 12.90 +/- 0.42 0.020% * 0.8566% (0.72 0.02 0.02) = 0.000% HB3 LEU 115 - HD2 PRO 93 9.89 +/- 0.89 0.097% * 0.1504% (0.13 0.02 0.02) = 0.000% HG LEU 80 - HD2 PRO 93 17.67 +/- 1.13 0.004% * 0.8285% (0.70 0.02 0.02) = 0.000% HB2 LEU 80 - HD2 PRO 93 16.85 +/- 1.27 0.006% * 0.4179% (0.35 0.02 0.02) = 0.000% QG LYS+ 66 - HD2 PRO 93 17.75 +/- 0.75 0.003% * 0.6874% (0.58 0.02 0.02) = 0.000% HB3 LYS+ 74 - HD2 PRO 93 15.86 +/- 0.31 0.006% * 0.2650% (0.22 0.02 0.02) = 0.000% HD3 LYS+ 121 - HD2 PRO 93 17.58 +/- 0.89 0.003% * 0.2928% (0.25 0.02 0.02) = 0.000% HG LEU 73 - HD2 PRO 93 19.17 +/- 0.45 0.002% * 0.5207% (0.44 0.02 0.02) = 0.000% HB3 LEU 67 - HD2 PRO 93 21.50 +/- 1.09 0.001% * 0.8121% (0.69 0.02 0.02) = 0.000% HG12 ILE 19 - HD2 PRO 93 22.60 +/- 0.66 0.001% * 0.7699% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 102 - HD2 PRO 93 24.53 +/- 1.30 0.001% * 0.4179% (0.35 0.02 0.02) = 0.000% HG LEU 40 - HD2 PRO 93 20.52 +/- 0.68 0.001% * 0.1504% (0.13 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.01 A, kept. Peak 3021 (1.42, 3.34, 50.24 ppm): 24 chemical-shift based assignments, quality = 0.708, support = 1.02, residual support = 7.79: QB ALA 110 - HD3 PRO 93 3.37 +/- 0.31 75.375% * 58.7294% (0.78 0.75 6.69) = 89.944% kept HB3 LEU 67 - HD3 PRO 68 4.42 +/- 0.45 18.464% * 26.7670% (0.08 3.42 17.72) = 10.042% kept QG LYS+ 66 - HD3 PRO 68 5.72 +/- 0.80 5.847% * 0.0992% (0.05 0.02 0.02) = 0.012% QB ALA 61 - HD3 PRO 93 12.47 +/- 0.40 0.030% * 1.1680% (0.58 0.02 0.02) = 0.001% QB ALA 61 - HD3 PRO 68 10.04 +/- 0.81 0.143% * 0.2079% (0.10 0.02 0.02) = 0.001% HB3 LYS+ 74 - HD3 PRO 93 15.29 +/- 0.33 0.009% * 1.4457% (0.72 0.02 0.02) = 0.000% HB2 LEU 80 - HD3 PRO 93 16.57 +/- 1.30 0.007% * 1.7079% (0.85 0.02 0.02) = 0.000% HD3 LYS+ 121 - HD3 PRO 68 13.89 +/- 2.66 0.034% * 0.2684% (0.13 0.02 0.02) = 0.000% HG LEU 80 - HD3 PRO 93 17.42 +/- 1.12 0.005% * 1.5081% (0.75 0.02 0.02) = 0.000% HG12 ILE 19 - HD3 PRO 68 13.98 +/- 1.05 0.020% * 0.2966% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 121 - HD3 PRO 93 18.76 +/- 0.85 0.003% * 1.5081% (0.75 0.02 0.02) = 0.000% QB LEU 98 - HD3 PRO 93 18.08 +/- 0.31 0.003% * 0.9499% (0.47 0.02 0.02) = 0.000% QB LEU 98 - HD3 PRO 68 14.15 +/- 1.30 0.015% * 0.1691% (0.08 0.02 0.02) = 0.000% QG LYS+ 66 - HD3 PRO 93 17.95 +/- 0.77 0.004% * 0.5573% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 74 - HD3 PRO 68 16.23 +/- 0.75 0.007% * 0.2573% (0.13 0.02 0.02) = 0.000% HG12 ILE 19 - HD3 PRO 93 22.22 +/- 0.65 0.001% * 1.6667% (0.83 0.02 0.02) = 0.000% QB ALA 12 - HD3 PRO 68 15.77 +/- 1.82 0.011% * 0.0893% (0.04 0.02 0.02) = 0.000% HB3 LEU 67 - HD3 PRO 93 21.83 +/- 1.10 0.001% * 0.8788% (0.44 0.02 0.02) = 0.000% HG LEU 73 - HD3 PRO 68 13.92 +/- 0.79 0.016% * 0.0563% (0.03 0.02 0.02) = 0.000% QB ALA 110 - HD3 PRO 68 18.47 +/- 0.58 0.003% * 0.2787% (0.14 0.02 0.02) = 0.000% HG LEU 73 - HD3 PRO 93 19.23 +/- 0.42 0.002% * 0.3162% (0.16 0.02 0.02) = 0.000% HG LEU 80 - HD3 PRO 68 23.67 +/- 1.19 0.001% * 0.2684% (0.13 0.02 0.02) = 0.000% HB2 LEU 80 - HD3 PRO 68 24.29 +/- 1.05 0.001% * 0.3040% (0.15 0.02 0.02) = 0.000% QB ALA 12 - HD3 PRO 93 28.56 +/- 1.13 0.000% * 0.5020% (0.25 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 3022 (0.65, 3.95, 72.97 ppm): 1 chemical-shift based assignment, quality = 0.285, support = 2.0, residual support = 5.5: QG2 ILE 89 - HB THR 94 2.18 +/- 0.20 100.000% *100.0000% (0.28 2.00 5.50) = 100.000% kept Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 3023 (0.10, 3.95, 72.97 ppm): 3 chemical-shift based assignments, quality = 0.771, support = 2.0, residual support = 5.5: QD1 ILE 89 - HB THR 94 2.09 +/- 0.33 99.887% * 98.9959% (0.77 2.00 5.50) = 99.999% kept QG2 VAL 83 - HB THR 94 7.13 +/- 0.56 0.107% * 0.7366% (0.57 0.02 0.02) = 0.001% QD2 LEU 31 - HB THR 94 11.65 +/- 0.28 0.005% * 0.2674% (0.21 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 3024 (3.06, 3.95, 72.97 ppm): 3 chemical-shift based assignments, quality = 0.806, support = 2.96, residual support = 27.1: T HB2 PHE 45 - HB THR 94 2.87 +/- 0.22 99.968% * 99.8423% (0.81 10.00 2.96 27.13) = 100.000% kept QE LYS+ 111 - HB THR 94 12.38 +/- 0.35 0.017% * 0.1032% (0.83 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - HB THR 94 12.70 +/- 0.40 0.014% * 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 13.07 +/- 0.22 100.000% *100.0000% (0.15 0.02 0.02) = 100.000% kept Distance limit 2.88 A violated in 20 structures by 10.19 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 2.67 +/- 0.17 99.931% * 99.3309% (0.83 3.08 25.27) = 100.000% kept HN SER 85 - HB THR 94 9.60 +/- 0.32 0.051% * 0.1996% (0.26 0.02 0.02) = 0.000% HN GLU- 79 - HB THR 94 11.35 +/- 0.43 0.019% * 0.4695% (0.61 0.02 0.02) = 0.000% Distance limit 3.50 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 = 27.1: HN PHE 45 - HB THR 94 4.25 +/- 0.24 95.484% * 99.4994% (0.81 3.30 27.13) = 99.976% kept HN ALA 110 - HB THR 94 7.13 +/- 0.23 4.516% * 0.5006% (0.67 0.02 0.02) = 0.024% Distance limit 4.07 A violated in 0 structures by 0.22 A, kept. Peak 3028 (5.61, 1.19, 21.81 ppm): 1 chemical-shift based assignment, quality = 0.411, support = 0.02, residual support = 0.02: HA LYS+ 106 - QG2 THR 94 5.07 +/- 0.26 100.000% *100.0000% (0.41 0.02 0.02) = 100.000% kept Distance limit 3.36 A violated in 20 structures by 1.71 A, eliminated. Peak unassigned. Peak 3030 (9.88, 1.19, 21.81 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 3.96, residual support = 14.2: HN PHE 95 - QG2 THR 94 2.45 +/- 0.30 100.000% *100.0000% (0.97 3.96 14.16) = 100.000% kept Distance limit 3.06 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 = 0.632, support = 0.0199, residual support = 0.0199: HA TRP 87 - HA PHE 95 10.10 +/- 0.32 35.383% * 25.3593% (0.76 0.02 0.02) = 54.233% kept HA PHE 59 - HA PHE 95 9.58 +/- 0.32 48.302% * 8.2742% (0.25 0.02 0.02) = 24.156% kept HA LEU 104 - HA PHE 95 12.42 +/- 0.18 10.067% * 27.7167% (0.84 0.02 0.02) = 16.865% kept HA ASP- 86 - HA PHE 95 13.63 +/- 0.28 5.825% * 12.4539% (0.38 0.02 0.02) = 4.385% kept HA GLU- 14 - HA PHE 95 21.97 +/- 0.62 0.335% * 14.8769% (0.45 0.02 0.02) = 0.301% HA ALA 12 - HA PHE 95 27.54 +/- 1.21 0.088% * 11.3190% (0.34 0.02 0.02) = 0.060% Distance limit 3.40 A violated in 20 structures by 5.08 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 1.87 +/- 0.20 99.996% * 99.8140% (0.87 3.44 73.54) = 100.000% kept HN ALA 47 - HA PHE 95 10.47 +/- 0.28 0.004% * 0.1860% (0.28 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 3033 (9.33, 5.96, 55.53 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 4.0, residual support = 12.0: O HN MET 96 - HA PHE 95 2.20 +/- 0.01 99.996% * 99.8764% (0.80 4.00 11.99) = 100.000% kept HN PHE 72 - HA PHE 95 12.07 +/- 0.16 0.004% * 0.1236% (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 3.63 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 2.43 +/- 0.10 99.992% * 99.7868% (0.87 3.00 73.54) = 100.000% kept HN ALA 47 - HB2 PHE 95 11.80 +/- 0.45 0.008% * 0.2132% (0.28 0.02 0.02) = 0.000% Distance limit 3.27 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 2.72 +/- 0.08 99.988% * 99.8068% (0.87 3.31 73.54) = 100.000% kept HN ALA 47 - HB3 PHE 95 12.28 +/- 0.36 0.012% * 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 3.56 +/- 0.05 100.000% *100.0000% (0.53 4.20 73.54) = 100.000% kept Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 3038 (9.89, 3.20, 40.96 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 3.87, residual support = 73.5: O HN PHE 95 - HB2 PHE 95 2.36 +/- 0.07 100.000% *100.0000% (0.53 3.87 73.54) = 100.000% kept Distance limit 3.42 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 = 45.4: QG2 VAL 107 - HB3 PHE 95 4.10 +/- 0.16 95.710% * 95.9773% (0.84 1.74 45.46) = 99.972% kept HG13 ILE 119 - HB3 PHE 95 7.69 +/- 1.00 2.967% * 0.5442% (0.41 0.02 0.02) = 0.018% HG13 ILE 103 - HB3 PHE 95 9.05 +/- 0.50 0.904% * 0.4968% (0.38 0.02 0.02) = 0.005% HG2 LYS+ 121 - HB3 PHE 95 11.15 +/- 0.85 0.268% * 1.2976% (0.98 0.02 0.02) = 0.004% QB ALA 20 - HB3 PHE 95 12.78 +/- 0.64 0.116% * 1.1872% (0.90 0.02 0.02) = 0.002% HB3 LEU 31 - HB3 PHE 95 15.53 +/- 0.58 0.034% * 0.4968% (0.38 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 1 structures by 0.31 A, kept. Peak 3040 (0.60, 2.54, 40.96 ppm): 7 chemical-shift based assignments, quality = 0.566, support = 0.925, residual support = 2.67: QD1 LEU 63 - HB3 PHE 95 3.55 +/- 0.30 97.131% * 85.9992% (0.57 0.93 2.67) = 99.927% kept QD2 LEU 115 - HB3 PHE 95 7.40 +/- 0.51 1.385% * 2.9430% (0.90 0.02 3.67) = 0.049% QD1 LEU 104 - HB3 PHE 95 9.64 +/- 0.67 0.315% * 3.2815% (1.00 0.02 0.02) = 0.012% QG2 ILE 89 - HB3 PHE 95 7.83 +/- 0.17 0.932% * 0.5063% (0.15 0.02 0.02) = 0.006% QD1 LEU 73 - HB3 PHE 95 10.77 +/- 0.43 0.143% * 1.8578% (0.57 0.02 0.02) = 0.003% QG1 VAL 83 - HB3 PHE 95 12.38 +/- 0.77 0.064% * 2.3829% (0.73 0.02 0.02) = 0.002% QD2 LEU 80 - HB3 PHE 95 14.06 +/- 0.75 0.029% * 3.0292% (0.92 0.02 0.02) = 0.001% Distance limit 3.57 A violated in 0 structures by 0.12 A, kept. Peak 3041 (0.38, 2.54, 40.96 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 0.75, residual support = 1.49: QG1 VAL 42 - HB3 PHE 95 3.94 +/- 0.11 98.822% * 93.8162% (0.65 0.75 1.49) = 99.974% kept QB ALA 64 - HB3 PHE 95 8.91 +/- 0.65 0.831% * 2.0347% (0.53 0.02 0.02) = 0.018% QB ALA 47 - HB3 PHE 95 11.15 +/- 0.29 0.200% * 2.9555% (0.76 0.02 0.02) = 0.006% HG2 LYS+ 112 - HB3 PHE 95 11.96 +/- 0.98 0.147% * 1.1936% (0.31 0.02 0.02) = 0.002% Distance limit 3.58 A violated in 1 structures by 0.36 A, kept. Peak 3042 (1.13, 3.20, 40.96 ppm): 7 chemical-shift based assignments, quality = 0.341, support = 3.6, residual support = 45.5: QG2 VAL 107 - HB2 PHE 95 2.94 +/- 0.19 99.689% * 94.2675% (0.34 3.60 45.46) = 99.996% kept HG13 ILE 119 - HB2 PHE 95 8.37 +/- 0.92 0.247% * 1.3785% (0.90 0.02 0.02) = 0.004% HG2 LYS+ 121 - HB2 PHE 95 11.75 +/- 0.64 0.026% * 0.8702% (0.57 0.02 0.02) = 0.000% QB ALA 20 - HB2 PHE 95 13.56 +/- 0.63 0.012% * 1.4189% (0.92 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB2 PHE 95 12.48 +/- 0.74 0.019% * 0.4274% (0.28 0.02 0.02) = 0.000% HB3 LEU 31 - HB2 PHE 95 16.74 +/- 0.55 0.003% * 1.3333% (0.87 0.02 0.02) = 0.000% QG1 VAL 24 - HB2 PHE 95 17.24 +/- 1.08 0.003% * 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 = 45.5: T HB VAL 107 - HB2 PHE 95 1.99 +/- 0.12 99.981% * 99.6841% (0.80 10.00 4.31 45.46) = 100.000% kept HB3 PHE 45 - HB2 PHE 95 9.14 +/- 0.35 0.012% * 0.0467% (0.38 1.00 0.02 1.89) = 0.000% QE LYS+ 112 - HB2 PHE 95 10.15 +/- 0.53 0.006% * 0.0467% (0.38 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HB2 PHE 95 17.50 +/- 0.45 0.000% * 0.0855% (0.69 1.00 0.02 0.02) = 0.000% QG GLN 32 - HB2 PHE 95 20.32 +/- 0.72 0.000% * 0.1178% (0.95 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HB2 PHE 95 18.21 +/- 0.38 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 1.75 +/- 0.08 99.936% * 97.3666% (0.92 0.75 5.50) = 99.999% kept QG2 VAL 83 - QG2 THR 94 6.15 +/- 0.52 0.060% * 1.9321% (0.69 0.02 0.02) = 0.001% QD2 LEU 31 - QG2 THR 94 9.52 +/- 0.36 0.004% * 0.7014% (0.25 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 3045 (5.63, 5.31, 54.03 ppm): 1 chemical-shift based assignment, quality = 0.972, support = 1.09, residual support = 2.17: T HA LYS+ 106 - HA MET 96 2.93 +/- 0.26 100.000% *100.0000% (0.97 10.00 1.09 2.17) = 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 = 46.1: O HN PHE 97 - HA MET 96 2.23 +/- 0.03 99.994% * 99.5705% (0.88 6.07 46.08) = 100.000% kept HN LEU 115 - HA MET 96 11.61 +/- 0.38 0.005% * 0.3278% (0.88 0.02 0.02) = 0.000% HN ASP- 113 - HA MET 96 15.11 +/- 0.25 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 = 115.6: O HN MET 96 - HA MET 96 2.92 +/- 0.00 100.000% *100.0000% (0.63 4.09 115.55) = 100.000% kept Distance limit 3.60 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 = 1.96, residual support = 9.76: T QE PHE 45 - HB2 MET 96 3.27 +/- 0.30 99.450% * 98.2865% (0.49 10.00 1.96 9.76) = 99.998% kept T HZ PHE 72 - HB2 MET 96 10.48 +/- 0.93 0.114% * 1.5722% (0.76 10.00 0.02 0.02) = 0.002% QD PHE 72 - HB2 MET 96 8.37 +/- 0.47 0.436% * 0.1413% (0.69 1.00 0.02 0.02) = 0.001% Distance limit 3.67 A violated in 0 structures by 0.03 A, kept. Peak 3049 (8.39, 2.21, 36.87 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 6.07, residual support = 46.1: HN PHE 97 - HB2 MET 96 4.05 +/- 0.11 99.853% * 99.4519% (0.92 6.07 46.08) = 100.000% kept HN LEU 115 - HB2 MET 96 13.99 +/- 0.33 0.060% * 0.3274% (0.92 0.02 0.02) = 0.000% HN ASN 35 - HB2 MET 96 13.23 +/- 0.38 0.085% * 0.0480% (0.14 0.02 0.02) = 0.000% HN ALA 12 - HB2 MET 96 26.28 +/- 2.14 0.002% * 0.1727% (0.49 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.24 A, kept. Peak 3050 (9.31, 2.21, 36.87 ppm): 1 chemical-shift based assignment, quality = 0.647, support = 4.07, residual support = 115.6: O HN MET 96 - HB2 MET 96 2.72 +/- 0.11 100.000% *100.0000% (0.65 4.07 115.55) = 100.000% kept Distance limit 3.58 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 = 0.666, support = 0.02, residual support = 0.02: HZ PHE 72 - HB3 MET 96 11.69 +/- 0.97 23.416% * 81.6578% (0.99 0.02 0.02) = 57.648% kept QD PHE 72 - HB3 MET 96 9.51 +/- 0.53 76.584% * 18.3422% (0.22 0.02 0.02) = 42.352% kept Distance limit 3.53 A violated in 20 structures by 5.56 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 = 115.6: O HN MET 96 - HB3 MET 96 2.67 +/- 0.09 100.000% *100.0000% (0.65 3.97 115.55) = 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 2.19 +/- 0.37 99.752% * 94.5898% (0.73 2.00 16.41) = 99.998% kept QG1 VAL 41 - HB2 MET 96 7.01 +/- 0.39 0.172% * 0.6853% (0.53 0.02 0.02) = 0.001% QD2 LEU 104 - HB2 MET 96 8.85 +/- 0.72 0.038% * 1.0431% (0.80 0.02 0.02) = 0.000% QG2 THR 46 - HB2 MET 96 10.59 +/- 0.36 0.016% * 1.2768% (0.98 0.02 0.02) = 0.000% QG2 VAL 18 - HB2 MET 96 10.16 +/- 0.54 0.016% * 1.2025% (0.92 0.02 0.02) = 0.000% QD1 ILE 19 - HB2 MET 96 12.25 +/- 0.62 0.006% * 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 = 0.756, support = 0.02, residual support = 1.6: QD1 ILE 89 - HB2 MET 96 4.76 +/- 0.13 76.594% * 27.1168% (0.69 0.02 2.25) = 70.889% kept QG2 VAL 83 - HB2 MET 96 6.42 +/- 0.64 14.868% * 36.4416% (0.92 0.02 0.02) = 18.493% kept QD2 LEU 31 - HB2 MET 96 6.93 +/- 0.34 8.537% * 36.4416% (0.92 0.02 0.02) = 10.618% kept Distance limit 3.77 A violated in 18 structures by 0.78 A, eliminated. Peak unassigned. Peak 3055 (0.10, 1.93, 36.87 ppm): 2 chemical-shift based assignments, quality = 0.687, support = 0.75, residual support = 2.25: T QD1 ILE 89 - HB3 MET 96 3.55 +/- 0.09 96.134% * 99.8407% (0.69 10.00 0.75 2.25) = 99.994% kept QG2 VAL 83 - HB3 MET 96 6.26 +/- 0.62 3.866% * 0.1593% (0.41 1.00 0.02 0.02) = 0.006% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 3056 (8.39, 2.61, 32.67 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 5.6, residual support = 46.1: HN PHE 97 - HG2 MET 96 3.72 +/- 0.49 99.657% * 99.1286% (0.92 5.60 46.08) = 100.000% kept HN LEU 115 - HB2 PRO 52 10.56 +/- 0.52 0.233% * 0.1041% (0.27 0.02 0.02) = 0.000% HN LEU 115 - HG2 MET 96 14.70 +/- 0.49 0.031% * 0.3543% (0.92 0.02 0.02) = 0.000% HN ASN 35 - HG2 MET 96 13.38 +/- 0.82 0.062% * 0.0519% (0.14 0.02 0.02) = 0.000% HN PHE 97 - HB2 PRO 52 16.51 +/- 0.33 0.016% * 0.1041% (0.27 0.02 0.02) = 0.000% HN ALA 12 - HG2 MET 96 27.83 +/- 2.42 0.001% * 0.1868% (0.49 0.02 0.02) = 0.000% HN ASN 35 - HB2 PRO 52 28.30 +/- 0.48 0.001% * 0.0153% (0.04 0.02 0.02) = 0.000% HN ALA 12 - HB2 PRO 52 35.66 +/- 1.25 0.000% * 0.0549% (0.14 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.06 A, kept. Peak 3057 (8.40, 2.47, 32.67 ppm): 3 chemical-shift based assignments, quality = 0.544, support = 6.04, residual support = 46.1: HN PHE 97 - HG3 MET 96 2.85 +/- 0.41 99.989% * 99.5683% (0.54 6.04 46.08) = 100.000% kept HN LEU 115 - HG3 MET 96 14.04 +/- 0.73 0.009% * 0.3296% (0.54 0.02 0.02) = 0.000% HN ASP- 113 - HG3 MET 96 17.51 +/- 0.60 0.002% * 0.1022% (0.17 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 3058 (1.19, 2.61, 32.67 ppm): 12 chemical-shift based assignments, quality = 0.299, support = 2.27, residual support = 8.8: HG13 ILE 103 - HG2 MET 96 3.20 +/- 0.53 91.912% * 48.0832% (0.25 2.40 9.34) = 93.335% kept QG2 THR 94 - HG2 MET 96 5.52 +/- 0.49 6.931% * 45.4943% (0.99 0.57 1.30) = 6.659% kept QG2 THR 94 - HB2 PRO 52 9.15 +/- 0.27 0.221% * 0.4686% (0.29 0.02 0.02) = 0.002% HD2 LYS+ 112 - HB2 PRO 52 10.59 +/- 1.37 0.136% * 0.4101% (0.25 0.02 0.02) = 0.001% HB3 LYS+ 112 - HB2 PRO 52 10.71 +/- 0.94 0.111% * 0.4634% (0.29 0.02 0.02) = 0.001% HG3 LYS+ 111 - HB2 PRO 52 7.74 +/- 0.57 0.644% * 0.0730% (0.05 0.02 0.02) = 0.001% HB3 LEU 71 - HG2 MET 96 13.06 +/- 1.06 0.031% * 1.2888% (0.80 0.02 0.02) = 0.001% HB3 LYS+ 112 - HG2 MET 96 19.61 +/- 0.61 0.002% * 1.5776% (0.98 0.02 0.02) = 0.000% HD2 LYS+ 112 - HG2 MET 96 20.40 +/- 0.84 0.002% * 1.3961% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG2 MET 96 16.28 +/- 0.79 0.007% * 0.2483% (0.15 0.02 0.02) = 0.000% HG13 ILE 103 - HB2 PRO 52 19.07 +/- 0.59 0.002% * 0.1179% (0.07 0.02 0.02) = 0.000% HB3 LEU 71 - HB2 PRO 52 24.41 +/- 0.83 0.001% * 0.3786% (0.24 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.02 A, kept. Peak 3059 (0.98, 2.61, 32.67 ppm): 16 chemical-shift based assignments, quality = 0.694, support = 2.41, residual support = 9.34: QD1 ILE 103 - HG2 MET 96 3.15 +/- 0.68 82.169% * 21.9935% (0.49 1.90 9.34) = 59.317% kept QG2 ILE 103 - HG2 MET 96 4.43 +/- 0.48 16.472% * 75.2136% (1.00 3.16 9.34) = 40.665% kept QD2 LEU 40 - HG2 MET 96 7.37 +/- 0.63 0.959% * 0.4508% (0.95 0.02 0.02) = 0.014% HB VAL 75 - HG2 MET 96 9.23 +/- 0.62 0.207% * 0.1789% (0.38 0.02 0.02) = 0.001% QD1 LEU 67 - HG2 MET 96 11.31 +/- 0.93 0.066% * 0.4599% (0.97 0.02 0.02) = 0.001% HG3 LYS+ 74 - HG2 MET 96 13.77 +/- 0.56 0.018% * 0.4724% (0.99 0.02 0.02) = 0.000% QD2 LEU 71 - HG2 MET 96 12.82 +/- 0.64 0.030% * 0.2891% (0.61 0.02 0.02) = 0.000% QG2 ILE 119 - HG2 MET 96 13.74 +/- 0.55 0.018% * 0.1471% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB2 PRO 52 14.87 +/- 0.52 0.011% * 0.1388% (0.29 0.02 0.02) = 0.000% QG2 ILE 103 - HB2 PRO 52 16.15 +/- 0.31 0.006% * 0.1397% (0.29 0.02 0.02) = 0.000% QG2 ILE 119 - HB2 PRO 52 14.03 +/- 0.55 0.016% * 0.0432% (0.09 0.02 0.02) = 0.000% HB VAL 75 - HB2 PRO 52 14.62 +/- 0.53 0.012% * 0.0525% (0.11 0.02 0.02) = 0.000% QD1 LEU 67 - HB2 PRO 52 17.13 +/- 0.86 0.005% * 0.1351% (0.28 0.02 0.02) = 0.000% QD2 LEU 40 - HB2 PRO 52 18.11 +/- 0.63 0.003% * 0.1324% (0.28 0.02 0.02) = 0.000% QD1 ILE 103 - HB2 PRO 52 16.46 +/- 0.95 0.005% * 0.0681% (0.14 0.02 0.02) = 0.000% QD2 LEU 71 - HB2 PRO 52 21.08 +/- 0.44 0.001% * 0.0849% (0.18 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.01 A, kept. Peak 3060 (1.37, 2.47, 32.67 ppm): 14 chemical-shift based assignments, quality = 0.241, support = 0.409, residual support = 0.524: HG LEU 98 - HG3 MET 96 4.13 +/- 1.49 50.900% * 21.4699% (0.25 0.24 0.38) = 59.749% kept QB LEU 98 - HG3 MET 96 4.93 +/- 0.59 14.349% * 40.7619% (0.14 0.83 0.38) = 31.979% kept HG3 LYS+ 106 - HG3 MET 96 4.61 +/- 0.76 33.696% * 4.3941% (0.61 0.02 2.17) = 8.095% kept HB VAL 42 - HG3 MET 96 8.38 +/- 0.55 0.433% * 3.9496% (0.54 0.02 0.02) = 0.094% HG3 LYS+ 102 - HG3 MET 96 10.94 +/- 0.68 0.102% * 4.2501% (0.59 0.02 0.02) = 0.024% QB ALA 84 - HG3 MET 96 10.35 +/- 0.33 0.159% * 2.3170% (0.32 0.02 0.02) = 0.020% HB3 LEU 73 - HG3 MET 96 11.46 +/- 0.82 0.080% * 4.1659% (0.57 0.02 0.02) = 0.018% HB3 ASP- 44 - HG3 MET 96 9.89 +/- 0.39 0.199% * 0.8715% (0.12 0.02 0.02) = 0.010% HB3 PRO 93 - HG3 MET 96 12.30 +/- 0.40 0.055% * 2.4933% (0.34 0.02 0.02) = 0.008% HG3 LYS+ 33 - HG3 MET 96 16.11 +/- 0.97 0.009% * 3.6785% (0.51 0.02 0.02) = 0.002% HB2 LYS+ 112 - HG3 MET 96 18.98 +/- 0.58 0.004% * 4.3649% (0.60 0.02 0.02) = 0.001% HG3 LYS+ 65 - HG3 MET 96 18.60 +/- 0.79 0.004% * 3.9496% (0.54 0.02 0.02) = 0.001% QB ALA 124 - HG3 MET 96 17.17 +/- 0.82 0.007% * 1.3593% (0.19 0.02 0.02) = 0.001% QB ALA 12 - HG3 MET 96 23.08 +/- 1.74 0.001% * 1.9744% (0.27 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.05 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 = 0.171, support = 2.34, residual support = 8.99: HG13 ILE 103 - HG3 MET 96 2.93 +/- 0.37 97.081% * 34.9070% (0.15 1.00 2.40 9.34) = 95.688% kept QG2 THR 94 - HG3 MET 96 5.59 +/- 0.41 2.896% * 52.7228% (0.60 1.00 0.91 1.30) = 4.311% kept HB3 LEU 71 - HG3 MET 96 13.15 +/- 0.95 0.016% * 0.9336% (0.49 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 112 - HG3 MET 96 19.85 +/- 1.02 0.001% * 10.1138% (0.53 10.00 0.02 0.02) = 0.000% HB3 LYS+ 112 - HG3 MET 96 19.02 +/- 0.69 0.002% * 1.1429% (0.59 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG3 MET 96 15.82 +/- 0.80 0.005% * 0.1799% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 3062 (0.98, 2.47, 32.67 ppm): 8 chemical-shift based assignments, quality = 0.468, support = 2.53, residual support = 9.34: QG2 ILE 103 - HG3 MET 96 3.95 +/- 0.48 32.348% * 70.6064% (0.61 2.79 9.34) = 55.820% kept QD1 ILE 103 - HG3 MET 96 3.22 +/- 0.83 66.282% * 27.2639% (0.30 2.21 9.34) = 44.165% kept QD2 LEU 40 - HG3 MET 96 6.92 +/- 0.58 1.133% * 0.4805% (0.57 0.02 0.02) = 0.013% QD1 LEU 67 - HG3 MET 96 11.00 +/- 1.26 0.070% * 0.4902% (0.59 0.02 0.02) = 0.001% HB VAL 75 - HG3 MET 96 9.80 +/- 0.57 0.110% * 0.1906% (0.23 0.02 0.02) = 0.001% QD2 LEU 71 - HG3 MET 96 12.89 +/- 0.67 0.023% * 0.3081% (0.37 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG3 MET 96 14.07 +/- 0.62 0.014% * 0.5035% (0.60 0.02 0.02) = 0.000% QG2 ILE 119 - HG3 MET 96 13.17 +/- 0.64 0.020% * 0.1568% (0.19 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 3063 (9.70, 5.36, 56.63 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 3.46, residual support = 11.0: O HN LEU 98 - HA PHE 97 2.20 +/- 0.00 100.000% *100.0000% (0.80 3.46 11.00) = 100.000% kept Distance limit 2.64 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 = 4.74, residual support = 62.6: O HN PHE 97 - HA PHE 97 2.93 +/- 0.00 99.984% * 99.4500% (0.90 4.74 62.64) = 100.000% kept HN LEU 115 - HA PHE 97 13.07 +/- 0.37 0.013% * 0.4198% (0.90 0.02 0.02) = 0.000% HN ASP- 113 - HA PHE 97 16.89 +/- 0.23 0.003% * 0.1302% (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 2.32 +/- 0.10 99.974% * 99.9164% (0.45 10.00 2.44 62.64) = 100.000% kept HZ3 TRP 87 - HB2 PHE 97 9.31 +/- 0.48 0.026% * 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 = 7.29, residual support = 56.6: HN ASP- 105 - HB2 PHE 97 2.13 +/- 0.23 99.999% * 99.8912% (0.95 7.29 56.62) = 100.000% kept HN ALA 88 - HB2 PHE 97 14.56 +/- 0.37 0.001% * 0.1088% (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 = 4.85, residual support = 62.6: O HN PHE 97 - HB2 PHE 97 2.40 +/- 0.27 99.989% * 99.4622% (0.90 4.85 62.64) = 100.000% kept HN LEU 115 - HB2 PHE 97 11.39 +/- 0.51 0.010% * 0.4105% (0.90 0.02 0.02) = 0.000% HN ASP- 113 - HB2 PHE 97 15.07 +/- 0.41 0.002% * 0.1273% (0.28 0.02 0.02) = 0.000% Distance limit 3.28 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 = 0.99, support = 3.77, residual support = 56.6: T HB3 ASP- 105 - HB2 PHE 97 3.27 +/- 0.18 88.624% * 98.4773% (0.99 10.00 3.77 56.62) = 99.933% kept T QB LYS+ 106 - HB2 PHE 97 5.09 +/- 0.39 7.123% * 0.7956% (0.80 10.00 0.02 10.68) = 0.065% HB ILE 103 - HB2 PHE 97 7.04 +/- 0.42 0.984% * 0.0994% (1.00 1.00 0.02 1.10) = 0.001% HG12 ILE 103 - HB2 PHE 97 6.03 +/- 0.85 3.189% * 0.0197% (0.20 1.00 0.02 1.10) = 0.001% HG3 PRO 68 - HB2 PHE 97 15.85 +/- 2.05 0.011% * 0.0991% (1.00 1.00 0.02 0.02) = 0.000% HG LEU 123 - HB2 PHE 97 12.93 +/- 0.62 0.026% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 PHE 97 15.60 +/- 0.37 0.008% * 0.0940% (0.95 1.00 0.02 0.02) = 0.000% HB ILE 56 - HB2 PHE 97 14.15 +/- 0.68 0.015% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 PHE 97 18.08 +/- 0.49 0.003% * 0.0891% (0.90 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB2 PHE 97 14.69 +/- 0.63 0.012% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 PHE 97 19.17 +/- 0.39 0.002% * 0.0830% (0.84 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 PHE 97 21.00 +/- 0.92 0.001% * 0.0991% (1.00 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 PHE 97 18.85 +/- 0.40 0.002% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.01 A, kept. Peak 3069 (1.01, 2.99, 40.60 ppm): 8 chemical-shift based assignments, quality = 0.308, support = 4.62, residual support = 17.4: T HB2 LEU 104 - HB2 PHE 97 3.38 +/- 0.29 68.798% * 82.6373% (0.31 10.00 4.73 18.18) = 95.672% kept QG2 ILE 103 - HB2 PHE 97 4.28 +/- 0.38 17.562% * 9.6029% (0.25 1.00 2.88 1.10) = 2.838% kept QD2 LEU 40 - HB2 PHE 97 4.64 +/- 0.56 12.363% * 7.1529% (0.38 1.00 1.42 1.37) = 1.488% kept QD1 LEU 67 - HB2 PHE 97 8.43 +/- 1.77 0.560% * 0.0913% (0.34 1.00 0.02 0.02) = 0.001% QD1 ILE 119 - HB2 PHE 97 9.45 +/- 0.69 0.190% * 0.1624% (0.61 1.00 0.02 0.02) = 0.001% QG2 VAL 108 - HB2 PHE 97 7.92 +/- 0.30 0.495% * 0.0530% (0.20 1.00 0.02 0.02) = 0.000% HB VAL 75 - HB2 PHE 97 13.16 +/- 0.55 0.022% * 0.2533% (0.95 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB2 PHE 97 15.36 +/- 1.03 0.009% * 0.0469% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.01 A, kept. Peak 3070 (1.01, 2.36, 40.60 ppm): 8 chemical-shift based assignments, quality = 0.333, support = 1.85, residual support = 7.13: T QD2 LEU 40 - HB3 PHE 97 3.41 +/- 0.50 31.426% * 79.2898% (0.36 10.00 1.09 1.37) = 65.719% kept HB2 LEU 104 - HB3 PHE 97 2.82 +/- 0.67 65.850% * 19.7339% (0.29 1.00 3.30 18.18) = 34.273% kept QG2 ILE 103 - HB3 PHE 97 4.98 +/- 0.41 1.871% * 0.0968% (0.24 1.00 0.02 1.10) = 0.005% QD1 LEU 67 - HB3 PHE 97 7.59 +/- 1.96 0.721% * 0.1324% (0.32 1.00 0.02 0.02) = 0.003% QD1 ILE 119 - HB3 PHE 97 9.60 +/- 0.77 0.067% * 0.2353% (0.57 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HB3 PHE 97 9.16 +/- 0.22 0.054% * 0.0768% (0.19 1.00 0.02 0.02) = 0.000% HB VAL 75 - HB3 PHE 97 13.59 +/- 0.70 0.006% * 0.3671% (0.89 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB3 PHE 97 15.41 +/- 1.43 0.003% * 0.0680% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 3071 (7.13, 2.36, 40.60 ppm): 3 chemical-shift based assignments, quality = 0.873, support = 2.74, residual support = 62.6: O T QD PHE 97 - HB3 PHE 97 2.65 +/- 0.11 99.959% * 99.8821% (0.87 10.00 2.74 62.64) = 100.000% kept HZ3 TRP 87 - HB3 PHE 97 9.85 +/- 0.58 0.041% * 0.0939% (0.82 1.00 0.02 0.02) = 0.000% HE3 TRP 49 - HB3 PHE 97 25.04 +/- 0.63 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 = 5.14, residual support = 56.6: HN ASP- 105 - HB3 PHE 97 2.75 +/- 0.55 99.993% * 99.0157% (0.46 5.14 56.62) = 100.000% kept HN ALA 88 - HB3 PHE 97 15.61 +/- 0.32 0.005% * 0.6870% (0.82 0.02 0.02) = 0.000% HN PHE 55 - HB3 PHE 97 18.89 +/- 0.59 0.002% * 0.2973% (0.36 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 3073 (8.40, 2.36, 40.60 ppm): 3 chemical-shift based assignments, quality = 0.848, support = 5.2, residual support = 62.6: O HN PHE 97 - HB3 PHE 97 3.45 +/- 0.24 99.935% * 99.4983% (0.85 5.20 62.64) = 100.000% kept HN LEU 115 - HB3 PHE 97 12.31 +/- 0.34 0.054% * 0.3829% (0.85 0.02 0.02) = 0.000% HN ASP- 113 - HB3 PHE 97 16.05 +/- 0.22 0.011% * 0.1187% (0.26 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.08 A, kept. Peak 3074 (1.87, 2.36, 40.60 ppm): 13 chemical-shift based assignments, quality = 0.726, support = 2.26, residual support = 55.9: HB3 ASP- 105 - HB3 PHE 97 3.88 +/- 0.23 93.205% * 69.9450% (0.72 1.00 2.28 56.62) = 98.398% kept QB LYS+ 106 - HB3 PHE 97 6.44 +/- 0.40 4.683% * 22.4110% (0.93 1.00 0.57 10.68) = 1.584% kept HB ILE 103 - HB3 PHE 97 7.50 +/- 0.48 1.851% * 0.5506% (0.65 1.00 0.02 1.10) = 0.015% T HB3 PRO 58 - HB3 PHE 97 15.99 +/- 0.56 0.021% * 1.7844% (0.21 10.00 0.02 0.02) = 0.001% HB3 LYS+ 38 - HB3 PHE 97 13.47 +/- 0.46 0.057% * 0.5820% (0.69 1.00 0.02 0.02) = 0.001% HG3 PRO 68 - HB3 PHE 97 14.64 +/- 2.10 0.058% * 0.5185% (0.61 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HB3 PHE 97 14.75 +/- 0.44 0.034% * 0.6953% (0.82 1.00 0.02 0.02) = 0.000% HB ILE 56 - HB3 PHE 97 15.01 +/- 0.55 0.031% * 0.6953% (0.82 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HB3 PHE 97 14.84 +/- 0.63 0.034% * 0.4217% (0.50 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB3 PHE 97 19.16 +/- 0.38 0.007% * 0.7399% (0.87 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB3 PHE 97 19.84 +/- 0.27 0.005% * 0.7735% (0.91 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HB3 PHE 97 17.74 +/- 0.48 0.011% * 0.3008% (0.36 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB3 PHE 97 21.73 +/- 0.68 0.003% * 0.5820% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.08 A, kept. Peak 3075 (1.80, 5.51, 53.84 ppm): 8 chemical-shift based assignments, quality = 0.287, support = 4.57, residual support = 27.8: HG12 ILE 103 - HA LEU 98 3.37 +/- 0.56 81.326% * 54.2359% (0.25 4.90 29.26) = 91.919% kept QB LYS+ 102 - HA LEU 98 4.99 +/- 0.39 10.804% * 20.2313% (0.98 0.47 1.63) = 4.555% kept HB VAL 41 - HA LEU 98 6.51 +/- 1.33 7.692% * 21.9779% (0.38 1.32 23.96) = 3.523% kept HB2 LEU 71 - HA LEU 98 10.16 +/- 0.43 0.143% * 0.8855% (1.00 0.02 0.02) = 0.003% QB LYS+ 66 - HA LEU 98 13.68 +/- 0.51 0.023% * 0.5024% (0.57 0.02 0.02) = 0.000% QB LYS+ 65 - HA LEU 98 16.61 +/- 0.39 0.007% * 0.8875% (1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA LEU 98 18.26 +/- 0.20 0.004% * 0.7413% (0.84 0.02 0.02) = 0.000% HB3 GLN 17 - HA LEU 98 19.61 +/- 0.42 0.003% * 0.5383% (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 = 29.3: HA ILE 103 - HA LEU 98 2.01 +/- 0.20 99.599% * 94.1073% (0.73 2.96 29.26) = 99.999% kept HA LEU 104 - HA LEU 98 5.24 +/- 0.19 0.388% * 0.2437% (0.28 0.02 4.54) = 0.001% HA ASP- 44 - HA LEU 98 11.25 +/- 0.17 0.004% * 0.7861% (0.90 0.02 0.02) = 0.000% HA THR 39 - HA LEU 98 9.83 +/- 0.35 0.009% * 0.2437% (0.28 0.02 0.02) = 0.000% HA ASP- 86 - HA LEU 98 14.35 +/- 0.46 0.001% * 0.6365% (0.73 0.02 0.02) = 0.000% HA SER 85 - HA LEU 98 17.09 +/- 0.27 0.000% * 0.7321% (0.84 0.02 0.02) = 0.000% HB THR 77 - HA LEU 98 19.94 +/- 0.36 0.000% * 0.7321% (0.84 0.02 0.02) = 0.000% HA GLU- 14 - HA LEU 98 22.52 +/- 0.83 0.000% * 0.5670% (0.65 0.02 0.02) = 0.000% HA MET 11 - HA LEU 98 27.31 +/- 3.32 0.000% * 0.8091% (0.92 0.02 0.02) = 0.000% HA GLU- 79 - HA LEU 98 22.17 +/- 0.45 0.000% * 0.2990% (0.34 0.02 0.02) = 0.000% HA ALA 12 - HA LEU 98 26.45 +/- 2.43 0.000% * 0.6699% (0.76 0.02 0.02) = 0.000% HA1 GLY 51 - HA LEU 98 26.03 +/- 0.19 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 = 0.945, support = 0.02, residual support = 0.36: HN ASP- 105 - HA LEU 98 4.96 +/- 0.25 99.833% * 71.5947% (0.95 0.02 0.36) = 99.934% kept HN ALA 88 - HA LEU 98 14.54 +/- 0.26 0.167% * 28.4053% (0.38 0.02 0.02) = 0.066% Distance limit 3.80 A violated in 20 structures by 1.16 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 2.25 +/- 0.03 99.909% * 98.9807% (0.80 3.96 15.70) = 100.000% kept HE1 HIS 122 - HA LEU 98 10.90 +/- 3.89 0.083% * 0.4531% (0.73 0.02 0.02) = 0.000% HN ASN 35 - HA LEU 98 10.93 +/- 0.43 0.008% * 0.2129% (0.34 0.02 0.02) = 0.000% HN GLU- 14 - HA LEU 98 22.52 +/- 1.42 0.000% * 0.3533% (0.57 0.02 0.02) = 0.000% Distance limit 2.71 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 = 2.08, residual support = 4.54: HN LEU 104 - HA LEU 98 2.88 +/- 0.29 99.979% * 99.3733% (0.92 2.08 4.54) = 100.000% kept HN PHE 72 - HA LEU 98 12.14 +/- 0.19 0.021% * 0.6267% (0.61 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.01 A, kept. Peak 3080 (9.69, 5.51, 53.84 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 5.21, residual support = 81.1: O HN LEU 98 - HA LEU 98 2.94 +/- 0.00 100.000% *100.0000% (0.98 5.21 81.11) = 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 = 0.461, support = 3.24, residual support = 25.4: T HB VAL 41 - QB LEU 98 3.95 +/- 1.42 37.042% * 71.6516% (0.42 10.00 2.96 23.96) = 69.799% kept HG12 ILE 103 - QB LEU 98 3.08 +/- 0.53 59.669% * 18.8659% (0.56 1.00 3.96 29.26) = 29.605% kept HB ILE 103 - QB LEU 98 4.91 +/- 0.37 2.966% * 7.6000% (0.60 1.00 1.50 29.26) = 0.593% T QB LYS+ 106 - QB LEU 98 7.73 +/- 0.43 0.177% * 0.4543% (0.27 10.00 0.02 0.02) = 0.002% T QB LYS+ 33 - QB LEU 98 9.70 +/- 0.40 0.042% * 0.7165% (0.42 10.00 0.02 0.02) = 0.001% HB3 ASP- 105 - QB LEU 98 8.56 +/- 0.23 0.087% * 0.0893% (0.53 1.00 0.02 0.36) = 0.000% HG3 PRO 68 - QB LEU 98 15.14 +/- 1.70 0.004% * 0.1069% (0.63 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QB LEU 98 12.83 +/- 0.46 0.007% * 0.0454% (0.27 1.00 0.02 0.02) = 0.000% HG LEU 123 - QB LEU 98 16.08 +/- 0.79 0.002% * 0.1320% (0.78 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QB LEU 98 15.89 +/- 0.39 0.002% * 0.0502% (0.30 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QB LEU 98 16.56 +/- 0.42 0.002% * 0.0605% (0.36 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QB LEU 98 20.87 +/- 0.42 0.000% * 0.1320% (0.78 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QB LEU 98 22.51 +/- 0.51 0.000% * 0.0952% (0.56 1.00 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.06 A, kept. Peak 3082 (8.35, 1.41, 47.50 ppm): 5 chemical-shift based assignments, quality = 0.268, support = 3.6, residual support = 15.7: HN LYS+ 99 - QB LEU 98 3.08 +/- 0.20 99.244% * 97.1744% (0.27 3.60 15.70) = 99.992% kept HN ASN 35 - QB LEU 98 7.85 +/- 0.38 0.405% * 1.4621% (0.72 0.02 0.02) = 0.006% HE1 HIS 122 - QB LEU 98 10.88 +/- 3.19 0.347% * 0.4365% (0.22 0.02 0.02) = 0.002% HN ALA 12 - QB LEU 98 21.91 +/- 2.49 0.001% * 0.6570% (0.33 0.02 0.02) = 0.000% HN GLU- 14 - QB LEU 98 18.90 +/- 1.34 0.002% * 0.2701% (0.13 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.03 A, kept. Peak 3083 (9.02, 1.41, 47.50 ppm): 1 chemical-shift based assignment, quality = 0.85, support = 3.1, residual support = 24.0: HN VAL 41 - QB LEU 98 3.40 +/- 0.45 100.000% *100.0000% (0.85 3.10 23.96) = 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 = 5.14, residual support = 81.1: O HN LEU 98 - QB LEU 98 2.84 +/- 0.20 100.000% *100.0000% (0.85 5.14 81.11) = 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 = 81.1: O HA LEU 98 - HG LEU 98 3.21 +/- 0.41 100.000% *100.0000% (0.69 4.04 81.11) = 100.000% kept Distance limit 3.87 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 = 4.01, residual support = 81.1: HN LEU 98 - HG LEU 98 2.70 +/- 0.75 100.000% *100.0000% (0.98 4.01 81.11) = 100.000% kept Distance limit 3.62 A violated in 1 structures by 0.09 A, kept. Peak 3087 (4.31, 0.71, 25.69 ppm): 9 chemical-shift based assignments, quality = 0.249, support = 3.65, residual support = 29.3: T HA ILE 103 - QD1 LEU 98 2.79 +/- 0.33 98.916% * 95.3462% (0.25 10.00 3.65 29.26) = 99.977% kept T HA LEU 104 - QD1 LEU 98 6.39 +/- 0.37 0.723% * 2.9222% (0.76 10.00 0.02 4.54) = 0.022% HA ASP- 44 - QD1 LEU 98 8.22 +/- 1.26 0.236% * 0.1572% (0.41 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QD1 LEU 98 9.25 +/- 0.44 0.092% * 0.3815% (1.00 1.00 0.02 0.02) = 0.000% HA SER 85 - QD1 LEU 98 11.62 +/- 0.69 0.024% * 0.1304% (0.34 1.00 0.02 0.02) = 0.000% HB THR 77 - QD1 LEU 98 14.33 +/- 1.15 0.007% * 0.1304% (0.34 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QD1 LEU 98 18.96 +/- 0.64 0.001% * 0.3815% (1.00 1.00 0.02 0.02) = 0.000% HA ALA 12 - QD1 LEU 98 22.38 +/- 2.04 0.001% * 0.3790% (0.99 1.00 0.02 0.02) = 0.000% HA MET 11 - QD1 LEU 98 23.19 +/- 2.77 0.001% * 0.1714% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.03 A, kept. Peak 3088 (7.20, 0.71, 25.69 ppm): 4 chemical-shift based assignments, quality = 0.793, support = 0.02, residual support = 0.02: HD1 TRP 27 - QD1 LEU 98 8.91 +/- 0.64 58.567% * 33.8723% (0.84 0.02 0.02) = 63.675% kept QD PHE 59 - QD1 LEU 98 10.68 +/- 1.18 22.479% * 33.8723% (0.84 0.02 0.02) = 24.440% kept HE21 GLN 30 - QD1 LEU 98 10.90 +/- 0.78 18.418% * 19.7390% (0.49 0.02 0.02) = 11.670% kept HH2 TRP 49 - QD1 LEU 98 19.55 +/- 1.30 0.535% * 12.5164% (0.31 0.02 0.02) = 0.215% Distance limit 3.44 A violated in 20 structures by 4.68 A, eliminated. Peak unassigned. Peak 3089 (0.61, 1.77, 37.34 ppm): 7 chemical-shift based assignments, quality = 0.687, support = 3.31, residual support = 18.9: T QD1 LEU 104 - HB2 LYS+ 99 2.18 +/- 0.38 99.965% * 98.4796% (0.69 10.00 3.31 18.87) = 100.000% kept T QD1 LEU 63 - HB2 LYS+ 99 9.55 +/- 0.98 0.023% * 0.2212% (0.15 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HB2 LYS+ 99 11.11 +/- 0.58 0.008% * 0.2212% (0.15 10.00 0.02 0.02) = 0.000% T QG2 ILE 89 - HB2 LYS+ 99 15.45 +/- 0.37 0.001% * 0.8117% (0.57 10.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 LYS+ 99 14.91 +/- 0.86 0.002% * 0.1430% (1.00 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 LYS+ 99 14.79 +/- 0.95 0.002% * 0.0589% (0.41 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LYS+ 99 17.35 +/- 0.81 0.001% * 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 = 2.58, residual support = 15.4: T QD2 LEU 40 - HB2 LYS+ 99 2.55 +/- 0.68 98.786% * 99.5023% (0.95 10.00 2.58 15.40) = 99.999% kept QG2 ILE 103 - HB2 LYS+ 99 6.83 +/- 0.30 0.644% * 0.1050% (1.00 1.00 0.02 0.02) = 0.001% QD1 ILE 103 - HB2 LYS+ 99 7.73 +/- 0.64 0.396% * 0.0512% (0.49 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HB2 LYS+ 99 8.79 +/- 2.04 0.136% * 0.1015% (0.97 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HB2 LYS+ 99 11.35 +/- 0.75 0.022% * 0.0638% (0.61 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HB2 LYS+ 99 12.50 +/- 0.59 0.014% * 0.0325% (0.31 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB2 LYS+ 99 19.01 +/- 1.51 0.001% * 0.1043% (0.99 1.00 0.02 0.02) = 0.000% HB VAL 75 - HB2 LYS+ 99 17.12 +/- 0.78 0.002% * 0.0395% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 3091 (8.35, 1.77, 37.34 ppm): 5 chemical-shift based assignments, quality = 0.309, support = 4.75, residual support = 174.7: O HN LYS+ 99 - HB2 LYS+ 99 2.93 +/- 0.15 98.411% * 97.8442% (0.31 4.75 174.75) = 99.994% kept HE1 HIS 122 - HB2 LYS+ 99 9.91 +/- 3.75 1.559% * 0.3330% (0.25 0.02 0.02) = 0.005% HN ASN 35 - HB2 LYS+ 99 11.53 +/- 0.46 0.029% * 1.1155% (0.84 0.02 0.02) = 0.000% HN ALA 12 - HB2 LYS+ 99 25.04 +/- 3.22 0.000% * 0.5012% (0.38 0.02 0.02) = 0.000% HN GLU- 14 - HB2 LYS+ 99 22.02 +/- 1.83 0.001% * 0.2061% (0.15 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 = 5.12, residual support = 174.7: O HN LYS+ 99 - HA LYS+ 99 2.93 +/- 0.01 99.545% * 99.2098% (0.80 5.12 174.75) = 99.999% kept HE1 HIS 122 - HA LYS+ 99 10.61 +/- 3.47 0.329% * 0.3513% (0.73 0.02 0.02) = 0.001% HN ASN 35 - HA LYS+ 99 9.01 +/- 0.45 0.125% * 0.1650% (0.34 0.02 0.02) = 0.000% HN GLU- 14 - HA LYS+ 99 19.98 +/- 1.58 0.001% * 0.2739% (0.57 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 3093 (10.12, 4.38, 58.15 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 6.83, residual support = 40.4: O HN GLU- 100 - HA LYS+ 99 2.19 +/- 0.03 100.000% *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 = 0.823, support = 5.11, residual support = 182.4: O QE LYS+ 99 - HG2 LYS+ 99 2.72 +/- 0.42 43.163% * 80.7819% (0.99 5.27 174.75) = 77.131% kept O QE LYS+ 38 - HG2 LYS+ 38 2.58 +/- 0.48 56.616% * 18.2597% (0.26 4.58 208.43) = 22.868% kept QE LYS+ 38 - HG2 LYS+ 99 8.92 +/- 0.82 0.064% * 0.2924% (0.95 0.02 0.02) = 0.000% QE LYS+ 102 - HG2 LYS+ 99 8.57 +/- 1.11 0.069% * 0.2363% (0.76 0.02 1.34) = 0.000% HB2 PHE 97 - HG2 LYS+ 99 9.30 +/- 0.43 0.031% * 0.1055% (0.34 0.02 0.02) = 0.000% QE LYS+ 99 - HG2 LYS+ 38 9.39 +/- 0.67 0.030% * 0.0835% (0.27 0.02 0.02) = 0.000% QE LYS+ 102 - HG2 LYS+ 38 10.85 +/- 1.65 0.024% * 0.0644% (0.21 0.02 0.02) = 0.000% HB3 TRP 27 - HG2 LYS+ 99 18.88 +/- 0.71 0.000% * 0.1160% (0.38 0.02 0.02) = 0.000% HB2 PHE 97 - HG2 LYS+ 38 16.36 +/- 0.75 0.001% * 0.0287% (0.09 0.02 0.02) = 0.000% HB3 TRP 27 - HG2 LYS+ 38 18.28 +/- 0.46 0.001% * 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 = 174.7: O T HA LYS+ 99 - HG2 LYS+ 99 2.85 +/- 0.39 74.520% * 98.9579% (0.84 10.00 7.08 174.75) = 99.983% kept HA LEU 40 - HG2 LYS+ 99 3.91 +/- 0.58 12.666% * 0.0671% (0.57 1.00 0.02 15.40) = 0.012% HA ASN 35 - HG2 LYS+ 38 4.20 +/- 0.51 12.451% * 0.0305% (0.26 1.00 0.02 0.02) = 0.005% T HA LYS+ 99 - HG2 LYS+ 38 8.74 +/- 0.62 0.122% * 0.2697% (0.23 10.00 0.02 0.02) = 0.000% HA ASN 35 - HG2 LYS+ 99 8.78 +/- 0.65 0.105% * 0.1121% (0.95 1.00 0.02 0.02) = 0.000% HA LEU 40 - HG2 LYS+ 38 8.64 +/- 0.28 0.121% * 0.0183% (0.15 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG2 LYS+ 99 13.29 +/- 1.00 0.008% * 0.1182% (1.00 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG2 LYS+ 99 17.46 +/- 1.03 0.002% * 0.0445% (0.38 1.00 0.02 0.02) = 0.000% HA ILE 56 - HG2 LYS+ 99 21.81 +/- 0.85 0.000% * 0.1143% (0.97 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG2 LYS+ 38 17.69 +/- 0.96 0.002% * 0.0121% (0.10 1.00 0.02 0.02) = 0.000% HA PRO 58 - HG2 LYS+ 99 21.79 +/- 0.76 0.000% * 0.0487% (0.41 1.00 0.02 0.02) = 0.000% HA SER 13 - HG2 LYS+ 99 22.32 +/- 2.00 0.000% * 0.0445% (0.38 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HG2 LYS+ 99 22.60 +/- 0.36 0.000% * 0.0577% (0.49 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG2 LYS+ 38 20.61 +/- 1.16 0.001% * 0.0322% (0.27 1.00 0.02 0.02) = 0.000% HA SER 13 - HG2 LYS+ 38 20.60 +/- 2.60 0.001% * 0.0121% (0.10 1.00 0.02 0.02) = 0.000% HA ILE 56 - HG2 LYS+ 38 28.21 +/- 0.96 0.000% * 0.0312% (0.26 1.00 0.02 0.02) = 0.000% HA PRO 58 - HG2 LYS+ 38 27.45 +/- 0.50 0.000% * 0.0133% (0.11 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HG2 LYS+ 38 30.67 +/- 0.54 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 = 0.76, support = 0.0199, residual support = 0.307: HA LEU 40 - HA GLU- 100 4.85 +/- 0.53 50.910% * 5.0872% (0.80 1.00 0.02 0.02) = 89.703% kept HA SER 37 - HA GLU- 100 7.72 +/- 0.46 3.112% * 4.8552% (0.76 1.00 0.02 0.02) = 5.233% kept HA SER 37 - HA LYS+ 38 5.17 +/- 0.04 33.295% * 0.2934% (0.05 1.00 0.02 8.51) = 3.383% kept HA LEU 40 - HA LYS+ 38 6.13 +/- 0.06 11.835% * 0.3074% (0.05 1.00 0.02 0.02) = 1.260% kept HA VAL 42 - HA GLU- 100 10.56 +/- 0.39 0.452% * 1.4144% (0.22 1.00 0.02 0.02) = 0.221% T HA PRO 58 - HA GLU- 100 24.04 +/- 0.37 0.003% * 58.6465% (0.92 10.00 0.02 0.02) = 0.066% HA GLU- 15 - HA GLU- 100 17.11 +/- 0.87 0.026% * 6.0098% (0.95 1.00 0.02 0.02) = 0.053% HA GLN 17 - HA GLU- 100 18.69 +/- 0.62 0.015% * 4.8552% (0.76 1.00 0.02 0.02) = 0.025% HA SER 13 - HA GLU- 100 21.37 +/- 2.21 0.008% * 6.0098% (0.95 1.00 0.02 0.02) = 0.017% HA LEU 123 - HA GLU- 100 17.41 +/- 1.01 0.024% * 1.2573% (0.20 1.00 0.02 0.02) = 0.011% HA THR 46 - HA GLU- 100 23.57 +/- 0.38 0.004% * 5.3066% (0.84 1.00 0.02 0.02) = 0.007% HA VAL 42 - HA LYS+ 38 11.98 +/- 0.20 0.216% * 0.0855% (0.01 1.00 0.02 0.02) = 0.006% HA GLU- 15 - HA LYS+ 38 16.15 +/- 0.99 0.040% * 0.3631% (0.06 1.00 0.02 0.02) = 0.005% T HA PRO 58 - HA LYS+ 38 24.99 +/- 0.45 0.003% * 3.5438% (0.06 10.00 0.02 0.02) = 0.003% HA SER 13 - HA LYS+ 38 19.77 +/- 2.52 0.016% * 0.3631% (0.06 1.00 0.02 0.02) = 0.002% HA GLN 17 - HA LYS+ 38 18.51 +/- 0.59 0.016% * 0.2934% (0.05 1.00 0.02 0.02) = 0.002% HA ILE 56 - HA GLU- 100 24.21 +/- 0.89 0.003% * 0.8598% (0.14 1.00 0.02 0.02) = 0.001% HA LEU 123 - HA LYS+ 38 18.53 +/- 1.20 0.018% * 0.0760% (0.01 1.00 0.02 0.02) = 0.000% HA THR 46 - HA LYS+ 38 24.72 +/- 0.23 0.003% * 0.3207% (0.05 1.00 0.02 0.02) = 0.000% HA ILE 56 - HA LYS+ 38 25.67 +/- 0.87 0.002% * 0.0520% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 16 structures by 0.79 A, eliminated. Peak unassigned. Peak 3098 (8.85, 3.81, 57.72 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.86, residual support = 14.9: O HN GLY 101 - HA GLU- 100 3.19 +/- 0.26 95.924% * 99.9687% (1.00 3.86 14.95) = 99.999% kept HN GLY 101 - HA LYS+ 38 5.57 +/- 0.41 4.076% * 0.0313% (0.06 0.02 0.02) = 0.001% Distance limit 3.19 A violated in 0 structures by 0.07 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 2.21 +/- 0.10 97.723% * 99.9811% (0.84 6.39 75.94) = 100.000% kept HN GLU- 100 - HA LYS+ 38 4.25 +/- 0.39 2.277% * 0.0189% (0.05 0.02 0.02) = 0.000% Distance limit 2.83 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 = 0.772, support = 0.0198, residual support = 0.0198: T HA LYS+ 33 - HB2 GLU- 100 12.58 +/- 0.49 12.105% * 28.3278% (1.00 10.00 0.02 0.02) = 52.066% kept T HA GLN 32 - HB2 GLU- 100 11.75 +/- 0.52 18.795% * 8.7627% (0.31 10.00 0.02 0.02) = 25.007% kept T HA GLU- 29 - HB2 GLU- 100 16.93 +/- 0.51 2.065% * 27.8286% (0.98 10.00 0.02 0.02) = 8.724% kept HA VAL 70 - HB2 GLU- 100 11.24 +/- 0.45 24.132% * 2.3714% (0.84 1.00 0.02 0.02) = 8.689% kept HB2 SER 37 - HB2 GLU- 100 10.31 +/- 0.59 40.369% * 0.5618% (0.20 1.00 0.02 0.02) = 3.444% kept T HA GLN 116 - HB2 GLU- 100 22.71 +/- 0.35 0.360% * 23.7140% (0.84 10.00 0.02 0.02) = 1.298% kept HA VAL 18 - HB2 GLU- 100 18.19 +/- 0.33 1.348% * 2.7399% (0.97 1.00 0.02 0.02) = 0.561% HB2 SER 82 - HB2 GLU- 100 22.98 +/- 1.32 0.353% * 2.6208% (0.92 1.00 0.02 0.02) = 0.141% HA ALA 88 - HB2 GLU- 100 22.79 +/- 0.66 0.357% * 0.9684% (0.34 1.00 0.02 0.02) = 0.052% HA SER 48 - HB2 GLU- 100 31.17 +/- 0.63 0.053% * 1.6074% (0.57 1.00 0.02 0.02) = 0.013% HD2 PRO 52 - HB2 GLU- 100 30.30 +/- 0.45 0.063% * 0.4972% (0.18 1.00 0.02 0.02) = 0.005% Distance limit 3.29 A violated in 20 structures by 5.58 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 3.29 +/- 0.09 95.628% * 97.5129% (0.45 5.32 40.41) = 99.978% kept HG2 LYS+ 38 - HG2 GLU- 100 5.71 +/- 0.55 4.341% * 0.4634% (0.57 0.02 0.02) = 0.022% HB2 LEU 31 - HG2 GLU- 100 13.12 +/- 0.76 0.026% * 0.1433% (0.18 0.02 0.02) = 0.000% QB ALA 88 - HG2 GLU- 100 19.75 +/- 0.46 0.002% * 0.7340% (0.90 0.02 0.02) = 0.000% QG2 THR 77 - HG2 GLU- 100 21.06 +/- 0.55 0.001% * 0.8022% (0.98 0.02 0.02) = 0.000% QG2 THR 23 - HG2 GLU- 100 21.51 +/- 0.69 0.001% * 0.1620% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG2 GLU- 100 26.01 +/- 0.66 0.000% * 0.1822% (0.22 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.08 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 2.17 +/- 0.36 99.859% * 96.8138% (0.45 4.12 40.41) = 99.999% kept HG2 LYS+ 38 - HG3 GLU- 100 6.91 +/- 0.64 0.137% * 0.5936% (0.57 0.02 0.02) = 0.001% HB2 LEU 31 - HG3 GLU- 100 13.15 +/- 0.61 0.003% * 0.1836% (0.18 0.02 0.02) = 0.000% QB ALA 88 - HG3 GLU- 100 18.76 +/- 0.38 0.000% * 0.9403% (0.90 0.02 0.02) = 0.000% QG2 THR 77 - HG3 GLU- 100 20.31 +/- 0.34 0.000% * 1.0277% (0.98 0.02 0.02) = 0.000% QG2 THR 23 - HG3 GLU- 100 21.45 +/- 0.59 0.000% * 0.2075% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG3 GLU- 100 24.61 +/- 0.53 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 +/- 0.28 93.712% * 98.8312% (1.00 4.47 75.94) = 99.994% kept HA LYS+ 38 - HG3 GLU- 100 5.16 +/- 0.52 6.285% * 0.0877% (0.20 0.02 0.02) = 0.006% HA VAL 83 - HG3 GLU- 100 19.74 +/- 0.60 0.002% * 0.4432% (1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HG3 GLU- 100 25.51 +/- 0.24 0.000% * 0.4393% (0.99 0.02 0.02) = 0.000% HB2 CYS 53 - HG3 GLU- 100 26.72 +/- 0.51 0.000% * 0.1987% (0.45 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.05 A, kept. Peak 3106 (10.11, 2.12, 38.95 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 4.33, residual support = 75.9: HN GLU- 100 - HG3 GLU- 100 2.67 +/- 0.26 100.000% *100.0000% (0.97 4.33 75.94) = 100.000% kept Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 3107 (10.12, 2.23, 38.95 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 6.52, residual support = 75.9: HN GLU- 100 - HG2 GLU- 100 3.13 +/- 0.58 100.000% *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 = 4.77, residual support = 160.3: O HN LYS+ 102 - QB LYS+ 102 2.54 +/- 0.11 99.383% * 98.4853% (1.00 4.77 160.26) = 99.999% kept HN LYS+ 102 - HB VAL 41 7.95 +/- 1.40 0.207% * 0.1854% (0.45 0.02 0.02) = 0.000% HN THR 39 - HB VAL 41 6.88 +/- 0.62 0.292% * 0.1127% (0.27 0.02 0.11) = 0.000% HN GLU- 36 - HB VAL 41 8.62 +/- 0.59 0.072% * 0.1793% (0.43 0.02 0.02) = 0.000% HN THR 39 - QB LYS+ 102 10.34 +/- 0.86 0.024% * 0.2508% (0.61 0.02 0.02) = 0.000% HN GLU- 36 - QB LYS+ 102 12.17 +/- 0.66 0.009% * 0.3990% (0.97 0.02 0.02) = 0.000% HD1 TRP 87 - QB LYS+ 102 13.93 +/- 0.76 0.004% * 0.2675% (0.65 0.02 0.02) = 0.000% HD1 TRP 87 - HB VAL 41 12.34 +/- 0.84 0.009% * 0.1202% (0.29 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 = 5.48, residual support = 22.6: HN ILE 103 - QB LYS+ 102 3.20 +/- 0.31 99.805% * 98.9512% (1.00 5.48 22.61) = 100.000% kept HN ILE 103 - HB VAL 41 9.77 +/- 1.26 0.176% * 0.1622% (0.45 0.02 0.02) = 0.000% HN GLN 90 - QB LYS+ 102 18.76 +/- 0.72 0.003% * 0.3415% (0.95 0.02 0.02) = 0.000% HN GLN 90 - HB VAL 41 17.47 +/- 0.95 0.004% * 0.1534% (0.43 0.02 0.02) = 0.000% HN GLY 109 - QB LYS+ 102 18.30 +/- 0.43 0.003% * 0.1899% (0.53 0.02 0.02) = 0.000% HN GLY 109 - HB VAL 41 18.78 +/- 0.89 0.003% * 0.0853% (0.24 0.02 0.02) = 0.000% HN SER 82 - QB LYS+ 102 19.97 +/- 0.89 0.002% * 0.0804% (0.22 0.02 0.02) = 0.000% HN SER 82 - HB VAL 41 17.74 +/- 0.75 0.004% * 0.0361% (0.10 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.02 A, kept. Peak 3110 (7.78, 1.45, 25.01 ppm): 5 chemical-shift based assignments, quality = 0.726, support = 4.5, residual support = 160.3: HN LYS+ 102 - HG2 LYS+ 102 3.51 +/- 0.35 99.100% * 99.2264% (0.73 4.50 160.26) = 99.998% kept HN ASP- 105 - HG2 LYS+ 102 9.84 +/- 1.33 0.749% * 0.2278% (0.38 0.02 0.02) = 0.002% HN GLU- 36 - HG2 LYS+ 102 12.93 +/- 1.23 0.044% * 0.3194% (0.53 0.02 0.02) = 0.000% HN THR 39 - HG2 LYS+ 102 11.48 +/- 1.19 0.092% * 0.1063% (0.18 0.02 0.02) = 0.000% HD1 TRP 87 - HG2 LYS+ 102 16.09 +/- 0.97 0.015% * 0.1201% (0.20 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.05 A, kept. Peak 3111 (3.95, 4.28, 62.30 ppm): 20 chemical-shift based assignments, quality = 0.611, support = 0.0191, residual support = 0.0191: T QB SER 85 - HA ILE 103 15.71 +/- 0.44 6.068% * 19.9520% (0.90 10.00 0.02 0.02) = 33.294% kept T QB SER 117 - HA ILE 103 13.46 +/- 0.45 15.365% * 7.5887% (0.34 10.00 0.02 0.02) = 32.066% kept HB THR 94 - HA ILE 103 13.02 +/- 0.33 18.656% * 1.7002% (0.76 1.00 0.02 0.02) = 8.723% kept HA LYS+ 121 - HA ILE 103 12.95 +/- 0.50 19.517% * 1.5282% (0.69 1.00 0.02 0.02) = 8.202% kept T QB SER 48 - HA ILE 103 22.80 +/- 0.63 0.651% * 19.2979% (0.87 10.00 0.02 0.02) = 3.453% kept HA ALA 120 - HA ILE 103 16.20 +/- 0.31 4.996% * 2.2050% (0.99 1.00 0.02 0.02) = 3.030% kept HA2 GLY 16 - HA THR 39 14.53 +/- 1.06 10.604% * 0.6592% (0.30 1.00 0.02 0.02) = 1.922% kept T QB SER 117 - HA THR 39 18.93 +/- 0.44 1.967% * 2.5072% (0.11 10.00 0.02 0.02) = 1.356% kept HA LYS+ 65 - HA THR 39 15.52 +/- 0.74 6.684% * 0.6139% (0.28 1.00 0.02 0.02) = 1.128% kept T QB SER 85 - HA THR 39 23.01 +/- 0.40 0.609% * 6.5917% (0.30 10.00 0.02 0.02) = 1.103% kept T HA2 GLY 51 - HA ILE 103 26.18 +/- 0.36 0.279% * 13.4936% (0.61 10.00 0.02 0.02) = 1.037% kept T HD2 PRO 52 - HA ILE 103 22.75 +/- 0.32 0.649% * 5.5474% (0.25 10.00 0.02 0.02) = 0.991% HA LYS+ 65 - HA ILE 103 19.35 +/- 0.58 1.739% * 1.8582% (0.84 1.00 0.02 0.02) = 0.888% HA LYS+ 121 - HA THR 39 15.66 +/- 0.78 6.379% * 0.5049% (0.23 1.00 0.02 0.02) = 0.886% HA ALA 120 - HA THR 39 17.39 +/- 0.82 3.387% * 0.7285% (0.33 1.00 0.02 0.02) = 0.678% HA2 GLY 16 - HA ILE 103 21.29 +/- 0.63 0.976% * 1.9952% (0.90 1.00 0.02 0.02) = 0.536% T QB SER 48 - HA THR 39 27.54 +/- 0.19 0.206% * 6.3756% (0.29 10.00 0.02 0.02) = 0.361% HB THR 94 - HA THR 39 21.06 +/- 0.30 1.030% * 0.5617% (0.25 1.00 0.02 0.02) = 0.159% T HA2 GLY 51 - HA THR 39 31.64 +/- 0.51 0.090% * 4.4580% (0.20 10.00 0.02 0.02) = 0.110% T HD2 PRO 52 - HA THR 39 29.06 +/- 0.47 0.149% * 1.8327% (0.08 10.00 0.02 0.02) = 0.075% Distance limit 3.05 A violated in 20 structures by 7.03 A, eliminated. Peak unassigned. Peak 3113 (9.38, 4.28, 62.30 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 6.71, residual support = 39.4: O HN LEU 104 - HA ILE 103 2.23 +/- 0.06 99.979% * 99.6423% (0.92 6.71 39.41) = 100.000% kept HN PHE 72 - HA THR 39 9.83 +/- 0.42 0.014% * 0.0645% (0.20 0.02 0.02) = 0.000% HN LEU 104 - HA THR 39 11.75 +/- 0.56 0.005% * 0.0981% (0.30 0.02 0.02) = 0.000% HN PHE 72 - HA ILE 103 13.87 +/- 0.22 0.002% * 0.1951% (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 = 0.354, support = 3.46, residual support = 34.3: O HN THR 39 - HA THR 39 2.88 +/- 0.03 95.592% * 31.2447% (0.33 3.44 35.31) = 91.737% kept HN LYS+ 102 - HA ILE 103 4.88 +/- 0.17 4.068% * 66.1178% (0.65 3.69 22.61) = 8.261% kept HN GLU- 36 - HA THR 39 8.25 +/- 0.20 0.173% * 0.1529% (0.28 0.02 0.02) = 0.001% HD1 TRP 87 - HA ILE 103 11.50 +/- 0.52 0.025% * 0.5529% (1.00 0.02 0.23) = 0.000% HN LYS+ 102 - HA THR 39 9.07 +/- 0.86 0.110% * 0.1184% (0.21 0.02 0.02) = 0.000% HN THR 39 - HA ILE 103 12.27 +/- 0.42 0.016% * 0.5492% (0.99 0.02 0.02) = 0.000% HN GLU- 36 - HA ILE 103 14.42 +/- 0.45 0.006% * 0.4629% (0.84 0.02 0.02) = 0.000% HN TRP 27 - HA ILE 103 17.35 +/- 0.52 0.002% * 0.2697% (0.49 0.02 0.02) = 0.000% HN ALA 91 - HA ILE 103 17.65 +/- 0.72 0.002% * 0.1097% (0.20 0.02 0.02) = 0.000% HD1 TRP 87 - HA THR 39 19.28 +/- 0.30 0.001% * 0.1827% (0.33 0.02 0.02) = 0.000% HN ALA 61 - HA ILE 103 17.63 +/- 0.45 0.002% * 0.0855% (0.15 0.02 0.02) = 0.000% HN TRP 27 - HA THR 39 18.03 +/- 0.32 0.002% * 0.0891% (0.16 0.02 0.02) = 0.000% HN ALA 61 - HA THR 39 18.89 +/- 0.49 0.001% * 0.0282% (0.05 0.02 0.02) = 0.000% HN ALA 91 - HA THR 39 26.28 +/- 0.49 0.000% * 0.0362% (0.07 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 3115 (0.69, 4.28, 62.30 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 3.65, residual support = 29.3: T QD1 LEU 98 - HA ILE 103 2.79 +/- 0.33 99.914% * 99.6453% (0.41 10.00 3.65 29.26) = 100.000% kept QD1 LEU 98 - HA THR 39 9.97 +/- 0.51 0.064% * 0.0329% (0.14 1.00 0.02 0.02) = 0.000% QG2 ILE 19 - HA ILE 103 14.66 +/- 0.79 0.006% * 0.2418% (1.00 1.00 0.02 0.02) = 0.000% QG2 ILE 19 - HA THR 39 12.57 +/- 0.52 0.015% * 0.0799% (0.33 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.01 A, kept. Peak 3116 (7.78, 0.98, 18.17 ppm): 5 chemical-shift based assignments, quality = 0.39, support = 2.87, residual support = 4.54: HN ASP- 105 - QG2 ILE 103 3.27 +/- 0.25 97.871% * 30.1653% (0.38 2.84 3.75) = 95.822% kept HN LYS+ 102 - QG2 ILE 103 6.44 +/- 0.19 1.857% * 69.3264% (0.73 3.38 22.61) = 4.177% kept HD1 TRP 87 - QG2 ILE 103 9.20 +/- 0.47 0.231% * 0.1119% (0.20 0.02 0.23) = 0.001% HN GLU- 36 - QG2 ILE 103 14.65 +/- 0.35 0.013% * 0.2974% (0.53 0.02 0.02) = 0.000% HN THR 39 - QG2 ILE 103 12.97 +/- 0.34 0.027% * 0.0990% (0.18 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.02 A, kept. Peak 3117 (9.39, 0.98, 18.17 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 6.64, residual support = 39.4: HN LEU 104 - QG2 ILE 103 2.72 +/- 0.33 99.992% * 99.9412% (0.90 6.64 39.41) = 100.000% kept HN PHE 72 - QG2 ILE 103 13.56 +/- 0.27 0.008% * 0.0588% (0.18 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 3118 (8.62, 1.86, 38.31 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 6.74, residual support = 139.2: O HN ILE 103 - HB ILE 103 2.09 +/- 0.05 99.999% * 99.4995% (1.00 6.74 139.17) = 100.000% kept HN GLN 90 - HB ILE 103 16.05 +/- 0.67 0.001% * 0.2794% (0.95 0.02 0.02) = 0.000% HN GLY 109 - HB ILE 103 15.67 +/- 0.45 0.001% * 0.1554% (0.53 0.02 0.02) = 0.000% HN SER 82 - HB ILE 103 18.55 +/- 0.81 0.000% * 0.0657% (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 = 6.07, residual support = 139.2: O T HA ILE 103 - HG12 ILE 103 2.27 +/- 0.26 99.760% * 97.9216% (0.20 10.00 6.08 139.17) = 99.999% kept HA LEU 104 - HG12 ILE 103 6.38 +/- 0.21 0.219% * 0.3001% (0.61 1.00 0.02 39.41) = 0.001% HA ASP- 86 - HG12 ILE 103 11.38 +/- 0.65 0.009% * 0.3918% (0.80 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HG12 ILE 103 10.87 +/- 0.81 0.009% * 0.1614% (0.33 1.00 0.02 0.02) = 0.000% HA SER 85 - HG12 ILE 103 14.20 +/- 0.46 0.002% * 0.1340% (0.27 1.00 0.02 0.02) = 0.000% HB THR 77 - HG12 ILE 103 18.01 +/- 0.70 0.000% * 0.1340% (0.27 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HG12 ILE 103 24.44 +/- 0.93 0.000% * 0.3918% (0.80 1.00 0.02 0.02) = 0.000% HA ALA 12 - HG12 ILE 103 28.58 +/- 2.40 0.000% * 0.3892% (0.79 1.00 0.02 0.02) = 0.000% HA MET 11 - HG12 ILE 103 29.52 +/- 3.28 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 = 139.2: HN ILE 103 - HG12 ILE 103 3.21 +/- 0.25 99.971% * 99.5135% (0.80 6.93 139.17) = 100.000% kept HN GLN 90 - HG12 ILE 103 14.79 +/- 0.64 0.012% * 0.2715% (0.76 0.02 0.02) = 0.000% HN GLY 109 - HG12 ILE 103 15.02 +/- 0.62 0.011% * 0.1510% (0.42 0.02 0.02) = 0.000% HN SER 82 - HG12 ILE 103 16.98 +/- 0.65 0.005% * 0.0639% (0.18 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.09 A, kept. Peak 3121 (1.18, 1.82, 28.60 ppm): 6 chemical-shift based assignments, quality = 0.581, support = 4.31, residual support = 139.2: O T HG13 ILE 103 - HG12 ILE 103 1.75 +/- 0.00 99.988% * 99.2748% (0.58 10.00 4.31 139.17) = 100.000% kept QG2 THR 94 - HG12 ILE 103 8.29 +/- 0.47 0.010% * 0.1045% (0.61 1.00 0.02 0.02) = 0.000% T HB3 LEU 71 - HG12 ILE 103 13.25 +/- 0.48 0.001% * 0.4220% (0.25 10.00 0.02 0.02) = 0.000% QG2 VAL 107 - HG12 ILE 103 11.32 +/- 0.58 0.001% * 0.0380% (0.22 1.00 0.02 0.02) = 0.000% HB3 LYS+ 112 - HG12 ILE 103 21.63 +/- 0.78 0.000% * 0.1095% (0.64 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HG12 ILE 103 22.57 +/- 1.11 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 = 0.472, support = 4.77, residual support = 139.2: O T QD1 ILE 103 - HG12 ILE 103 2.15 +/- 0.01 88.989% * 32.5765% (0.39 10.00 4.62 139.17) = 80.005% kept O T QG2 ILE 103 - HG12 ILE 103 3.08 +/- 0.17 10.849% * 66.7776% (0.80 10.00 5.35 139.17) = 19.995% kept QD2 LEU 40 - HG12 ILE 103 6.41 +/- 0.66 0.152% * 0.0633% (0.76 1.00 0.02 0.02) = 0.000% T QD2 LEU 71 - HG12 ILE 103 13.20 +/- 0.37 0.002% * 0.4059% (0.49 10.00 0.02 0.02) = 0.000% QD1 LEU 67 - HG12 ILE 103 11.76 +/- 1.26 0.004% * 0.0646% (0.77 1.00 0.02 0.02) = 0.000% HB VAL 75 - HG12 ILE 103 12.55 +/- 0.76 0.002% * 0.0251% (0.30 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG12 ILE 103 16.81 +/- 1.07 0.000% * 0.0663% (0.79 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HG12 ILE 103 14.59 +/- 0.76 0.001% * 0.0207% (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 3123 (0.70, 1.82, 28.60 ppm): 2 chemical-shift based assignments, quality = 0.718, support = 5.37, residual support = 29.3: QD1 LEU 98 - HG12 ILE 103 1.96 +/- 0.28 99.999% * 99.7319% (0.72 5.37 29.26) = 100.000% kept QG2 ILE 19 - HG12 ILE 103 14.04 +/- 1.06 0.001% * 0.2681% (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 = 0.744, support = 4.06, residual support = 139.2: O QD1 ILE 103 - HG13 ILE 103 2.15 +/- 0.01 60.721% * 79.4592% (0.84 3.97 139.17) = 86.234% kept O QG2 ILE 103 - HG13 ILE 103 2.34 +/- 0.27 39.277% * 19.6104% (0.18 4.67 139.17) = 13.766% kept QG2 ILE 119 - HG13 ILE 103 14.33 +/- 0.68 0.001% * 0.4627% (0.97 0.02 0.02) = 0.000% QD2 LEU 71 - HG13 ILE 103 13.87 +/- 0.52 0.001% * 0.3482% (0.73 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG13 ILE 103 16.63 +/- 0.64 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 = 29.3: QD1 LEU 98 - HG13 ILE 103 2.63 +/- 0.54 99.992% * 99.3592% (0.90 2.24 29.26) = 100.000% kept QG2 ILE 19 - HG13 ILE 103 14.38 +/- 0.75 0.008% * 0.6408% (0.65 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.01 A, kept. Peak 3126 (7.17, 0.96, 13.94 ppm): 4 chemical-shift based assignments, quality = 0.518, support = 0.02, residual support = 0.02: HD1 TRP 27 - QD1 ILE 103 10.24 +/- 0.49 55.124% * 17.5479% (0.45 0.02 0.02) = 50.308% kept QD PHE 59 - QD1 ILE 103 11.31 +/- 1.04 32.007% * 17.5479% (0.45 0.02 0.02) = 29.210% kept HE21 GLN 30 - QD1 ILE 103 13.33 +/- 0.93 11.519% * 30.1124% (0.77 0.02 0.02) = 18.039% kept HH2 TRP 49 - QD1 ILE 103 18.99 +/- 0.97 1.350% * 34.7918% (0.89 0.02 0.02) = 2.443% kept Distance limit 3.88 A violated in 20 structures by 5.30 A, eliminated. Peak unassigned. Peak 3127 (7.70, 0.96, 13.94 ppm): 6 chemical-shift based assignments, quality = 0.527, support = 0.154, residual support = 0.232: HE3 TRP 87 - QD1 ILE 103 3.59 +/- 0.55 98.595% * 25.9318% (0.52 0.15 0.23) = 97.087% kept HN TRP 87 - QD1 ILE 103 7.60 +/- 0.43 1.240% * 61.5786% (0.67 0.28 0.23) = 2.899% kept HD21 ASN 69 - QD1 ILE 103 15.31 +/- 1.12 0.032% * 4.1748% (0.63 0.02 0.02) = 0.005% HN ALA 91 - QD1 ILE 103 12.56 +/- 0.79 0.083% * 1.3531% (0.21 0.02 0.02) = 0.004% HN GLN 17 - QD1 ILE 103 17.45 +/- 0.78 0.013% * 5.2719% (0.80 0.02 0.02) = 0.003% HN ALA 61 - QD1 ILE 103 15.34 +/- 1.05 0.037% * 1.6898% (0.26 0.02 0.02) = 0.002% Distance limit 3.55 A violated in 3 structures by 0.24 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 3128 (8.62, 0.96, 13.94 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 5.68, residual support = 139.2: HN ILE 103 - QD1 ILE 103 3.25 +/- 0.75 99.737% * 99.4070% (0.92 5.68 139.17) = 99.999% kept HN GLN 90 - QD1 ILE 103 11.59 +/- 0.63 0.113% * 0.3310% (0.87 0.02 0.02) = 0.000% HN GLY 109 - QD1 ILE 103 11.93 +/- 0.93 0.117% * 0.1841% (0.49 0.02 0.02) = 0.000% HN SER 82 - QD1 ILE 103 13.57 +/- 0.44 0.032% * 0.0779% (0.21 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.12 A, kept. Peak 3129 (4.29, 1.16, 28.60 ppm): 12 chemical-shift based assignments, quality = 0.726, support = 5.49, residual support = 139.2: O HA ILE 103 - HG13 ILE 103 2.96 +/- 0.43 98.824% * 96.7385% (0.73 5.49 139.17) = 99.998% kept HA LEU 104 - HG13 ILE 103 6.52 +/- 0.31 0.990% * 0.1349% (0.28 0.02 39.41) = 0.001% HA ASP- 44 - HG13 ILE 103 10.30 +/- 0.40 0.078% * 0.4351% (0.90 0.02 0.02) = 0.000% HA ASP- 86 - HG13 ILE 103 10.86 +/- 0.82 0.073% * 0.3523% (0.73 0.02 0.02) = 0.000% HA SER 85 - HG13 ILE 103 13.35 +/- 0.68 0.019% * 0.4052% (0.84 0.02 0.02) = 0.000% HB THR 77 - HG13 ILE 103 17.16 +/- 0.59 0.004% * 0.4052% (0.84 0.02 0.02) = 0.000% HA THR 39 - HG13 ILE 103 13.95 +/- 0.65 0.011% * 0.1349% (0.28 0.02 0.02) = 0.000% HA GLU- 79 - HG13 ILE 103 20.18 +/- 0.67 0.001% * 0.1655% (0.34 0.02 0.02) = 0.000% HA GLU- 14 - HG13 ILE 103 25.08 +/- 0.96 0.000% * 0.3138% (0.65 0.02 0.02) = 0.000% HA MET 11 - HG13 ILE 103 30.47 +/- 3.12 0.000% * 0.4478% (0.92 0.02 0.02) = 0.000% HA ALA 12 - HG13 ILE 103 29.40 +/- 2.24 0.000% * 0.3707% (0.76 0.02 0.02) = 0.000% HA1 GLY 51 - HG13 ILE 103 23.91 +/- 0.53 0.000% * 0.0960% (0.20 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 = 6.23, residual support = 139.2: HN ILE 103 - HG13 ILE 103 4.04 +/- 0.30 99.828% * 99.4592% (1.00 6.23 139.17) = 100.000% kept HN GLN 90 - HG13 ILE 103 13.78 +/- 0.66 0.073% * 0.3019% (0.95 0.02 0.02) = 0.000% HN GLY 109 - HG13 ILE 103 13.76 +/- 0.64 0.076% * 0.1679% (0.53 0.02 0.02) = 0.000% HN SER 82 - HG13 ILE 103 16.63 +/- 0.76 0.023% * 0.0711% (0.22 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.26 A, kept. Peak 3131 (8.60, 0.98, 18.17 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 6.31, residual support = 139.2: HN ILE 103 - QG2 ILE 103 3.49 +/- 0.10 99.868% * 99.2332% (0.69 6.31 139.17) = 100.000% kept HN GLY 109 - QG2 ILE 103 11.45 +/- 0.35 0.083% * 0.4419% (0.97 0.02 0.02) = 0.000% HN GLN 90 - QG2 ILE 103 12.65 +/- 0.45 0.046% * 0.2229% (0.49 0.02 0.02) = 0.000% HE1 HIS 22 - QG2 ILE 103 19.55 +/- 1.02 0.004% * 0.1020% (0.22 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.06 A, kept. Peak 3132 (4.62, 1.86, 38.31 ppm): 3 chemical-shift based assignments, quality = 0.375, support = 4.71, residual support = 22.6: HA LYS+ 102 - HB ILE 103 4.29 +/- 0.10 99.956% * 98.7481% (0.38 4.71 22.61) = 100.000% kept HA ALA 20 - HB ILE 103 19.33 +/- 0.65 0.012% * 1.0309% (0.92 0.02 0.02) = 0.000% HA LEU 71 - HB ILE 103 16.52 +/- 0.34 0.031% * 0.2210% (0.20 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.33 A, kept. Peak 3133 (2.98, 1.04, 43.48 ppm): 5 chemical-shift based assignments, quality = 0.821, support = 4.73, residual support = 18.2: T HB2 PHE 97 - HB2 LEU 104 3.38 +/- 0.29 95.627% * 99.7054% (0.82 10.00 4.73 18.18) = 99.998% kept QE LYS+ 106 - HB2 LEU 104 8.27 +/- 1.14 1.054% * 0.0945% (0.78 1.00 0.02 0.02) = 0.001% QE LYS+ 99 - HB2 LEU 104 6.22 +/- 0.57 3.294% * 0.0263% (0.22 1.00 0.02 18.87) = 0.001% HB3 PHE 60 - HB2 LEU 104 14.03 +/- 0.59 0.021% * 0.0765% (0.63 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HB2 LEU 104 18.50 +/- 0.50 0.004% * 0.0973% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.01 A, kept. Peak 3134 (7.80, 1.04, 43.48 ppm): 2 chemical-shift based assignments, quality = 0.821, support = 6.54, residual support = 41.9: HN ASP- 105 - HB2 LEU 104 2.31 +/- 0.20 99.999% * 99.8788% (0.82 6.54 41.93) = 100.000% kept HN ALA 88 - HB2 LEU 104 16.87 +/- 0.48 0.001% * 0.1212% (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 = 7.39, residual support = 219.6: O HN LEU 104 - HB2 LEU 104 2.52 +/- 0.15 99.996% * 99.3472% (0.36 7.39 219.55) = 100.000% kept HN PHE 72 - HB2 LEU 104 13.73 +/- 0.36 0.004% * 0.6528% (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 = 6.89, residual support = 219.6: O HN LEU 104 - HB3 LEU 104 3.64 +/- 0.08 99.981% * 99.8097% (0.71 6.89 219.55) = 100.000% kept HN PHE 72 - HB3 LEU 104 15.20 +/- 0.39 0.019% * 0.1903% (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 = 7.46, residual support = 219.6: HN LEU 104 - HG LEU 104 2.88 +/- 0.38 99.986% * 99.8240% (0.92 7.46 219.55) = 100.000% kept HN PHE 72 - HG LEU 104 13.32 +/- 0.53 0.014% * 0.1760% (0.61 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.05 A, kept. Peak 3138 (8.33, 1.53, 26.82 ppm): 5 chemical-shift based assignments, quality = 0.979, support = 1.5, residual support = 18.9: HN LYS+ 99 - HG LEU 104 3.16 +/- 0.41 92.734% * 96.3289% (0.98 1.50 18.87) = 99.894% kept HE1 HIS 122 - HG LEU 104 9.42 +/- 4.07 7.259% * 1.3074% (1.00 0.02 0.02) = 0.106% HN GLN 30 - HG LEU 104 17.38 +/- 0.49 0.004% * 0.5875% (0.45 0.02 0.02) = 0.000% HN ASP- 86 - HG LEU 104 18.14 +/- 0.61 0.003% * 0.4918% (0.38 0.02 0.02) = 0.000% HN GLU- 14 - HG LEU 104 23.37 +/- 1.61 0.001% * 1.2844% (0.98 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 = 0.39, support = 6.8, residual support = 213.7: HN LEU 104 - QD1 LEU 104 3.97 +/- 0.30 86.611% * 77.8573% (0.40 6.89 219.55) = 96.742% kept HN PHE 72 - QD1 LEU 73 5.69 +/- 0.12 10.596% * 21.4100% (0.18 4.24 38.63) = 3.254% kept HN PHE 72 - QD1 LEU 63 8.08 +/- 0.52 1.396% * 0.1010% (0.18 0.02 19.72) = 0.002% HN PHE 72 - QD1 LEU 104 11.60 +/- 0.79 0.147% * 0.5484% (0.96 0.02 0.02) = 0.001% HN LEU 104 - QD1 LEU 63 8.39 +/- 0.45 1.052% * 0.0416% (0.07 0.02 0.02) = 0.001% HN LEU 104 - QD1 LEU 73 11.16 +/- 0.50 0.197% * 0.0416% (0.07 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.17 A, kept. Peak 3141 (1.75, 0.60, 26.08 ppm): 12 chemical-shift based assignments, quality = 0.397, support = 3.31, residual support = 18.9: T HB2 LYS+ 99 - QD1 LEU 104 2.18 +/- 0.38 99.520% * 97.1108% (0.40 10.00 3.31 18.87) = 100.000% kept T HB VAL 43 - QD1 LEU 104 10.57 +/- 0.84 0.010% * 1.2428% (0.51 10.00 0.02 0.02) = 0.000% HB VAL 43 - QD1 LEU 73 6.00 +/- 0.52 0.312% * 0.0229% (0.09 1.00 0.02 7.90) = 0.000% T HB2 LYS+ 99 - QD1 LEU 63 9.55 +/- 0.98 0.023% * 0.1789% (0.07 10.00 0.02 0.02) = 0.000% HB VAL 43 - QD1 LEU 63 7.23 +/- 0.32 0.108% * 0.0229% (0.09 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 99 - QD1 LEU 73 11.11 +/- 0.58 0.008% * 0.1789% (0.07 10.00 0.02 0.02) = 0.000% T HB ILE 89 - QD1 LEU 104 16.34 +/- 0.70 0.001% * 1.0590% (0.43 10.00 0.02 0.02) = 0.000% HB ILE 89 - QD1 LEU 73 10.97 +/- 0.49 0.009% * 0.0195% (0.08 1.00 0.02 0.02) = 0.000% HB ILE 89 - QD1 LEU 63 12.11 +/- 0.25 0.005% * 0.0195% (0.08 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QD1 LEU 73 13.36 +/- 0.37 0.003% * 0.0195% (0.08 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QD1 LEU 104 21.06 +/- 0.78 0.000% * 0.1059% (0.43 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QD1 LEU 63 16.78 +/- 0.59 0.001% * 0.0195% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.01 A, kept. Peak 3142 (1.76, 0.73, 22.45 ppm): 12 chemical-shift based assignments, quality = 0.897, support = 2.0, residual support = 18.9: HB2 LYS+ 99 - QD2 LEU 104 2.53 +/- 0.40 95.744% * 87.1245% (0.90 1.00 2.00 18.87) = 99.993% kept T HB VAL 43 - QD2 LEU 104 10.34 +/- 0.58 0.027% * 9.3754% (0.97 10.00 0.02 0.02) = 0.003% T HB VAL 43 - QG1 VAL 41 7.21 +/- 0.37 0.266% * 0.5036% (0.05 10.00 0.02 1.77) = 0.002% HB3 GLN 17 - QG2 VAL 18 4.83 +/- 0.21 2.613% * 0.0372% (0.04 1.00 0.02 51.31) = 0.001% T HB VAL 43 - QG2 VAL 18 9.25 +/- 0.37 0.056% * 1.4406% (0.15 10.00 0.02 0.02) = 0.001% HB2 LYS+ 99 - QG1 VAL 41 5.80 +/- 0.56 1.278% * 0.0468% (0.05 1.00 0.02 0.02) = 0.001% HB2 LYS+ 99 - QG2 VAL 18 13.83 +/- 0.98 0.006% * 0.1339% (0.14 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QD2 LEU 104 20.46 +/- 0.63 0.000% * 0.8968% (0.92 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QG2 VAL 18 15.92 +/- 0.71 0.002% * 0.1378% (0.14 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QD2 LEU 104 18.60 +/- 0.77 0.001% * 0.2422% (0.25 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QG1 VAL 41 13.34 +/- 0.64 0.006% * 0.0130% (0.01 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QG1 VAL 41 17.10 +/- 0.48 0.001% * 0.0482% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.07 A, kept. Peak 3144 (1.87, 2.23, 47.73 ppm): 13 chemical-shift based assignments, quality = 0.723, support = 3.12, residual support = 41.4: O T HB3 ASP- 105 - HB2 ASP- 105 1.75 +/- 0.00 99.804% * 98.4679% (0.72 10.00 3.12 41.40) = 100.000% kept QB LYS+ 106 - HB2 ASP- 105 4.99 +/- 0.09 0.189% * 0.1263% (0.93 1.00 0.02 19.29) = 0.000% HB ILE 103 - HB2 ASP- 105 8.91 +/- 0.23 0.006% * 0.0885% (0.65 1.00 0.02 3.75) = 0.000% T HB2 MET 92 - HB2 ASP- 105 15.76 +/- 0.52 0.000% * 0.4836% (0.36 10.00 0.02 0.02) = 0.000% HB ILE 56 - HB2 ASP- 105 13.33 +/- 0.50 0.001% * 0.1118% (0.82 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 ASP- 105 17.76 +/- 2.18 0.000% * 0.0834% (0.61 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB2 ASP- 105 17.90 +/- 0.47 0.000% * 0.0936% (0.69 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 ASP- 105 18.94 +/- 0.47 0.000% * 0.1189% (0.87 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 ASP- 105 19.13 +/- 0.33 0.000% * 0.1118% (0.82 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HB2 ASP- 105 15.44 +/- 0.37 0.000% * 0.0287% (0.21 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 ASP- 105 20.83 +/- 0.36 0.000% * 0.1243% (0.91 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 ASP- 105 19.16 +/- 0.47 0.000% * 0.0678% (0.50 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 ASP- 105 20.49 +/- 0.89 0.000% * 0.0936% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 2.44 A violated in 0 structures by 0.00 A, kept. Peak 3145 (0.25, 2.23, 47.73 ppm): 1 chemical-shift based assignment, quality = 0.536, support = 1.58, residual support = 4.98: T QG2 THR 118 - HB2 ASP- 105 3.16 +/- 0.21 100.000% *100.0000% (0.54 10.00 1.58 4.98) = 100.000% kept Distance limit 3.19 A violated in 0 structures by 0.06 A, kept. Peak 3146 (0.25, 1.86, 47.73 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 1.58, residual support = 4.98: T QG2 THR 118 - HB3 ASP- 105 3.41 +/- 0.17 100.000% *100.0000% (0.57 10.00 1.58 4.98) = 100.000% kept Distance limit 3.39 A violated in 0 structures by 0.07 A, kept. Peak 3147 (2.98, 2.23, 47.73 ppm): 5 chemical-shift based assignments, quality = 0.889, support = 4.45, residual support = 52.2: HB2 PHE 97 - HB2 ASP- 105 4.02 +/- 0.14 84.336% * 57.0460% (0.89 4.56 56.62) = 88.174% kept QE LYS+ 106 - HB2 ASP- 105 6.09 +/- 1.13 15.198% * 42.4520% (0.85 3.58 19.29) = 11.825% kept QE LYS+ 99 - HB2 ASP- 105 10.27 +/- 0.56 0.347% * 0.0659% (0.24 0.02 0.02) = 0.000% HB3 PHE 60 - HB2 ASP- 105 12.30 +/- 0.64 0.113% * 0.1920% (0.69 0.02 0.02) = 0.000% HB3 TRP 27 - HB2 ASP- 105 19.84 +/- 0.42 0.006% * 0.2441% (0.87 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.14 A, kept. Peak 3148 (3.00, 1.86, 47.73 ppm): 7 chemical-shift based assignments, quality = 0.859, support = 3.76, residual support = 55.9: T HB2 PHE 97 - HB3 ASP- 105 3.27 +/- 0.18 95.808% * 67.7091% (0.87 10.00 3.77 56.62) = 98.158% kept T QE LYS+ 106 - HB3 ASP- 105 7.01 +/- 1.17 3.793% * 32.0903% (0.41 10.00 3.46 19.29) = 1.842% kept QE LYS+ 99 - HB3 ASP- 105 8.74 +/- 0.57 0.300% * 0.0567% (0.73 1.00 0.02 0.02) = 0.000% QE LYS+ 102 - HB3 ASP- 105 11.26 +/- 0.68 0.063% * 0.0195% (0.25 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HB3 ASP- 105 12.65 +/- 0.67 0.030% * 0.0195% (0.25 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HB3 ASP- 105 19.66 +/- 0.44 0.002% * 0.0700% (0.90 1.00 0.02 0.02) = 0.000% QE LYS+ 38 - HB3 ASP- 105 17.83 +/- 0.67 0.004% * 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 = 3.11, residual support = 41.4: O T HA ASP- 105 - HB3 ASP- 105 3.00 +/- 0.02 99.999% * 99.8608% (0.87 10.00 3.11 41.40) = 100.000% kept HA LEU 80 - HB3 ASP- 105 22.79 +/- 0.64 0.001% * 0.0516% (0.45 1.00 0.02 0.02) = 0.000% HB THR 23 - HB3 ASP- 105 25.46 +/- 0.47 0.000% * 0.0698% (0.61 1.00 0.02 0.02) = 0.000% HA THR 23 - HB3 ASP- 105 24.43 +/- 0.39 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 = 4.56, residual support = 41.4: O HN ASP- 105 - HB3 ASP- 105 2.63 +/- 0.13 99.998% * 99.8263% (0.95 4.56 41.40) = 100.000% kept HN ALA 88 - HB3 ASP- 105 16.56 +/- 0.44 0.002% * 0.1737% (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 = 3.74, residual support = 19.3: HN LYS+ 106 - HB3 ASP- 105 3.91 +/- 0.06 99.606% * 99.5306% (0.18 3.74 19.29) = 99.998% kept HN VAL 41 - HB3 ASP- 105 9.88 +/- 0.31 0.394% * 0.4694% (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 = 3.34, residual support = 56.6: QD PHE 97 - HB2 ASP- 105 3.16 +/- 0.89 99.907% * 99.2979% (0.87 3.34 56.62) = 99.999% kept HZ3 TRP 87 - HB2 ASP- 105 11.84 +/- 0.63 0.092% * 0.5587% (0.82 0.02 0.02) = 0.001% HE3 TRP 49 - HB2 ASP- 105 23.57 +/- 0.55 0.001% * 0.1434% (0.21 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.03 A, kept. Peak 3153 (7.80, 2.23, 47.73 ppm): 2 chemical-shift based assignments, quality = 0.895, support = 4.68, residual support = 41.4: O HN ASP- 105 - HB2 ASP- 105 3.61 +/- 0.10 99.985% * 99.8309% (0.89 4.68 41.40) = 100.000% kept HN ALA 88 - HB2 ASP- 105 15.81 +/- 0.44 0.015% * 0.1691% (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 = 3.74, residual support = 19.3: HN LYS+ 106 - HB2 ASP- 105 2.52 +/- 0.07 99.986% * 99.5310% (0.17 3.74 19.29) = 100.000% kept HN VAL 41 - HB2 ASP- 105 11.15 +/- 0.27 0.014% * 0.4690% (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 = 1.09, residual support = 2.17: T HA MET 96 - HA LYS+ 106 2.93 +/- 0.26 99.975% * 99.9205% (0.87 10.00 1.09 2.17) = 100.000% kept HA PHE 72 - HA LYS+ 106 11.88 +/- 0.24 0.025% * 0.0795% (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 = 3.99, residual support = 10.7: QD PHE 97 - HA LYS+ 106 3.69 +/- 0.28 99.501% * 99.5822% (0.45 3.99 10.68) = 99.998% kept HZ3 TRP 87 - HA LYS+ 106 9.20 +/- 0.56 0.499% * 0.4178% (0.38 0.02 0.02) = 0.002% Distance limit 3.73 A violated in 0 structures by 0.11 A, kept. Peak 3157 (8.40, 5.63, 56.31 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 3.03, residual support = 10.7: HN PHE 97 - HA LYS+ 106 3.35 +/- 0.19 99.729% * 99.1423% (0.90 3.03 10.68) = 99.998% kept HN LEU 115 - HA LYS+ 106 9.28 +/- 0.35 0.236% * 0.6548% (0.90 0.02 0.02) = 0.002% HN ASP- 113 - HA LYS+ 106 12.70 +/- 0.21 0.035% * 0.2030% (0.28 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.01 A, kept. Peak 3158 (8.98, 5.63, 56.31 ppm): 1 chemical-shift based assignment, quality = 0.607, support = 5.18, residual support = 135.6: O HN LYS+ 106 - HA LYS+ 106 2.90 +/- 0.01 100.000% *100.0000% (0.61 5.18 135.58) = 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 = 4.27, residual support = 25.4: O HN VAL 107 - HA LYS+ 106 2.19 +/- 0.01 100.000% * 99.5300% (0.99 4.27 25.38) = 100.000% kept HN GLY 51 - HA LYS+ 106 18.55 +/- 0.34 0.000% * 0.4700% (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 = 5.4, residual support = 135.6: O HN LYS+ 106 - QB LYS+ 106 3.08 +/- 0.27 99.924% * 99.6750% (0.18 5.40 135.58) = 100.000% kept HN VAL 41 - QB LYS+ 106 10.61 +/- 0.52 0.076% * 0.3250% (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 3.32 +/- 0.05 99.994% * 99.5881% (0.99 4.88 25.38) = 100.000% kept HN GLY 51 - QB LYS+ 106 16.62 +/- 0.42 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 = 135.6: O T HG3 LYS+ 106 - QB LYS+ 106 2.44 +/- 0.05 99.768% * 94.0497% (0.61 10.00 5.95 135.58) = 99.999% kept T QB LEU 98 - QB LYS+ 106 7.73 +/- 0.43 0.104% * 1.1260% (0.73 10.00 0.02 0.02) = 0.001% T HG3 LYS+ 102 - QB LYS+ 106 12.01 +/- 0.86 0.008% * 1.2416% (0.80 10.00 0.02 0.02) = 0.000% HB VAL 42 - QB LYS+ 106 9.81 +/- 0.41 0.024% * 0.1391% (0.90 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QB LYS+ 106 9.13 +/- 0.97 0.044% * 0.0637% (0.41 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QB LYS+ 106 17.54 +/- 0.67 0.001% * 1.3906% (0.90 10.00 0.02 0.02) = 0.000% HB3 PRO 93 - QB LYS+ 106 9.08 +/- 0.33 0.039% * 0.0210% (0.14 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QB LYS+ 106 18.49 +/- 0.62 0.001% * 1.4668% (0.95 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - QB LYS+ 106 13.63 +/- 0.75 0.003% * 0.1295% (0.84 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QB LYS+ 106 13.77 +/- 0.24 0.003% * 0.1126% (0.73 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QB LYS+ 106 14.48 +/- 0.58 0.002% * 0.0695% (0.45 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QB LYS+ 106 14.41 +/- 0.96 0.003% * 0.0431% (0.28 1.00 0.02 0.02) = 0.000% QB ALA 12 - QB LYS+ 106 23.42 +/- 1.33 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 = 0.565: QG2 VAL 108 - QB LYS+ 106 2.96 +/- 0.16 99.453% * 93.1507% (1.00 0.57 0.56) = 99.982% kept HB2 LEU 104 - QB LYS+ 106 7.29 +/- 0.16 0.462% * 3.2192% (0.98 0.02 0.02) = 0.016% QD1 ILE 119 - QB LYS+ 106 9.92 +/- 0.50 0.076% * 2.5099% (0.76 0.02 0.02) = 0.002% HG3 LYS+ 112 - QB LYS+ 106 13.89 +/- 0.65 0.010% * 1.1203% (0.34 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 3164 (1.16, 1.87, 37.27 ppm): 6 chemical-shift based assignments, quality = 0.76, support = 4.25, residual support = 24.6: QG2 VAL 107 - QB LYS+ 106 5.56 +/- 0.04 7.288% * 98.6429% (0.76 4.39 25.38) = 96.880% kept QG2 THR 94 - QB LYS+ 106 3.79 +/- 0.32 73.641% * 0.1634% (0.28 0.02 0.02) = 1.622% kept HG13 ILE 103 - QB LYS+ 106 5.06 +/- 0.73 18.864% * 0.5866% (1.00 0.02 0.02) = 1.491% kept HG2 LYS+ 121 - QB LYS+ 106 10.70 +/- 0.44 0.152% * 0.3093% (0.53 0.02 0.02) = 0.006% HB3 LYS+ 112 - QB LYS+ 106 13.92 +/- 0.32 0.031% * 0.1814% (0.31 0.02 0.02) = 0.001% QB ALA 20 - QB LYS+ 106 14.48 +/- 0.61 0.024% * 0.1163% (0.20 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.14 A, kept. Peak 3165 (7.32, 1.55, 25.23 ppm): 18 chemical-shift based assignments, quality = 0.133, support = 5.06, residual support = 100.3: HN LYS+ 81 - QG LYS+ 81 2.11 +/- 0.20 99.944% * 82.4690% (0.13 5.06 100.29) = 99.999% kept HE3 TRP 27 - HG2 LYS+ 33 9.58 +/- 0.46 0.015% * 2.4021% (0.98 0.02 0.02) = 0.000% HN THR 23 - QG LYS+ 81 8.96 +/- 0.34 0.018% * 0.6173% (0.25 0.02 0.02) = 0.000% QE PHE 95 - HG2 LYS+ 106 10.26 +/- 0.86 0.010% * 0.8415% (0.34 0.02 0.02) = 0.000% HE3 TRP 27 - QG LYS+ 81 11.52 +/- 0.39 0.004% * 1.1501% (0.47 0.02 0.02) = 0.000% HN THR 23 - HG2 LYS+ 33 13.17 +/- 0.47 0.002% * 1.2894% (0.53 0.02 0.02) = 0.000% HE3 TRP 27 - HG2 LYS+ 106 15.38 +/- 1.40 0.001% * 1.4568% (0.59 0.02 0.02) = 0.000% QD PHE 55 - HG2 LYS+ 106 15.52 +/- 0.74 0.001% * 1.4060% (0.57 0.02 0.02) = 0.000% QE PHE 95 - QG LYS+ 81 13.96 +/- 0.55 0.002% * 0.6643% (0.27 0.02 0.02) = 0.000% QE PHE 95 - HG2 LYS+ 33 17.72 +/- 1.19 0.000% * 1.3875% (0.57 0.02 0.02) = 0.000% HN LEU 67 - HG2 LYS+ 33 15.59 +/- 1.36 0.001% * 0.4850% (0.20 0.02 0.02) = 0.000% QD PHE 55 - QG LYS+ 81 19.03 +/- 0.80 0.000% * 1.1099% (0.45 0.02 0.02) = 0.000% HN THR 23 - HG2 LYS+ 106 19.90 +/- 1.43 0.000% * 0.7820% (0.32 0.02 0.02) = 0.000% HN LEU 67 - HG2 LYS+ 106 17.49 +/- 1.10 0.000% * 0.2941% (0.12 0.02 0.02) = 0.000% HN LYS+ 81 - HG2 LYS+ 33 20.25 +/- 0.62 0.000% * 0.6814% (0.28 0.02 0.02) = 0.000% HN LYS+ 81 - HG2 LYS+ 106 19.01 +/- 1.16 0.000% * 0.4132% (0.17 0.02 0.02) = 0.000% QD PHE 55 - HG2 LYS+ 33 25.98 +/- 1.37 0.000% * 2.3182% (0.95 0.02 0.02) = 0.000% HN LEU 67 - QG LYS+ 81 23.36 +/- 0.33 0.000% * 0.2322% (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 = 0.7, residual support = 1.4: HN GLU- 79 - QG LYS+ 81 3.85 +/- 0.05 99.352% * 80.2341% (0.27 0.70 1.40) = 99.984% kept HN VAL 70 - HG2 LYS+ 33 11.51 +/- 1.44 0.189% * 4.1165% (0.49 0.02 0.02) = 0.010% HN THR 94 - HG2 LYS+ 106 10.28 +/- 0.87 0.321% * 1.0150% (0.12 0.02 0.02) = 0.004% HN THR 94 - QG LYS+ 81 12.04 +/- 0.40 0.110% * 0.8013% (0.09 0.02 0.02) = 0.001% HN VAL 70 - HG2 LYS+ 106 18.08 +/- 1.02 0.010% * 2.4966% (0.30 0.02 0.02) = 0.000% HN GLU- 79 - HG2 LYS+ 33 20.16 +/- 0.45 0.005% * 4.7880% (0.57 0.02 0.02) = 0.000% HN GLU- 79 - HG2 LYS+ 106 19.09 +/- 1.22 0.007% * 2.9038% (0.34 0.02 0.02) = 0.000% HN THR 94 - HG2 LYS+ 33 21.11 +/- 1.12 0.004% * 1.6737% (0.20 0.02 0.02) = 0.000% HN VAL 70 - QG LYS+ 81 23.71 +/- 0.37 0.002% * 1.9709% (0.23 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.05 A, kept. Peak 3167 (5.66, 1.37, 25.37 ppm): 4 chemical-shift based assignments, quality = 0.175, support = 5.66, residual support = 135.6: O HA LYS+ 106 - HG3 LYS+ 106 3.06 +/- 0.34 99.978% * 99.5648% (0.18 5.66 135.58) = 100.000% kept HA LYS+ 106 - HG3 LYS+ 102 13.61 +/- 0.81 0.017% * 0.0641% (0.03 0.02 0.02) = 0.000% HA LYS+ 106 - HG3 LYS+ 65 17.56 +/- 0.67 0.003% * 0.1476% (0.07 0.02 0.02) = 0.000% HA LYS+ 106 - HG3 LYS+ 33 19.81 +/- 0.57 0.002% * 0.2235% (0.11 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 = 45.5: T HB2 PHE 95 - HB VAL 107 1.99 +/- 0.12 100.000% *100.0000% (0.69 10.00 4.31 45.46) = 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 2.12 +/- 0.02 99.911% * 99.7352% (0.72 10.00 3.20 55.05) = 100.000% kept HG13 ILE 119 - HB VAL 107 7.38 +/- 0.87 0.073% * 0.0199% (0.14 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - HB VAL 107 10.45 +/- 0.54 0.007% * 0.0971% (0.70 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HB VAL 107 10.39 +/- 0.60 0.008% * 0.0651% (0.47 1.00 0.02 0.02) = 0.000% QB ALA 20 - HB VAL 107 14.88 +/- 0.67 0.001% * 0.0651% (0.47 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HB VAL 107 18.15 +/- 0.58 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 2.11 +/- 0.01 99.923% * 99.5954% (0.71 10.00 3.31 55.05) = 100.000% kept HG13 ILE 119 - HB VAL 107 7.38 +/- 0.87 0.071% * 0.0226% (0.16 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB VAL 107 11.18 +/- 0.84 0.005% * 0.0849% (0.61 1.00 0.02 0.02) = 0.000% T QG2 VAL 24 - HB VAL 107 18.30 +/- 0.46 0.000% * 0.1779% (0.13 10.00 0.02 0.02) = 0.000% QG1 VAL 24 - HB VAL 107 18.86 +/- 1.08 0.000% * 0.0938% (0.67 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HB VAL 107 18.15 +/- 0.58 0.000% * 0.0253% (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 3172 (0.59, 2.40, 36.05 ppm): 7 chemical-shift based assignments, quality = 0.669, support = 0.0198, residual support = 0.951: QD1 LEU 63 - HB VAL 107 4.72 +/- 0.35 67.244% * 18.9779% (0.71 0.02 0.02) = 74.362% kept QD2 LEU 115 - HB VAL 107 6.08 +/- 0.48 16.409% * 17.8728% (0.67 0.02 5.47) = 17.089% kept QD2 LEU 63 - HB VAL 107 6.09 +/- 0.50 15.360% * 8.6803% (0.33 0.02 0.02) = 7.769% kept QD1 LEU 104 - HB VAL 107 10.30 +/- 0.52 0.695% * 13.2994% (0.50 0.02 0.02) = 0.539% QD1 LEU 73 - HB VAL 107 13.20 +/- 0.43 0.153% * 18.9779% (0.71 0.02 0.02) = 0.169% QD2 LEU 80 - HB VAL 107 16.14 +/- 0.73 0.045% * 17.3638% (0.65 0.02 0.02) = 0.046% QG1 VAL 83 - HB VAL 107 14.37 +/- 0.72 0.093% * 4.8278% (0.18 0.02 0.02) = 0.026% Distance limit 3.84 A violated in 11 structures by 0.58 A, eliminated. Peak unassigned. Peak 3173 (7.03, 2.40, 36.05 ppm): 2 chemical-shift based assignments, quality = 0.63, support = 3.85, residual support = 45.5: QD PHE 95 - HB VAL 107 2.25 +/- 0.41 99.996% * 99.8336% (0.63 3.85 45.46) = 100.000% kept HN ALA 47 - HB VAL 107 13.13 +/- 0.37 0.004% * 0.1664% (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 = 0.0199, residual support = 2.48: QD PHE 97 - HB VAL 107 4.96 +/- 0.22 99.676% * 54.4328% (0.33 0.02 2.48) = 99.729% kept HZ3 TRP 87 - HB VAL 107 12.99 +/- 0.51 0.324% * 45.5672% (0.27 0.02 0.02) = 0.271% Distance limit 3.67 A violated in 20 structures by 1.30 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 +/- 0.04 99.999% * 99.3983% (0.72 3.33 55.05) = 100.000% kept HN GLY 51 - HB VAL 107 15.75 +/- 0.36 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 = 45.5: HN PHE 95 - HB VAL 107 3.95 +/- 0.17 100.000% *100.0000% (0.47 3.24 45.46) = 100.000% kept Distance limit 4.03 A violated in 0 structures by 0.03 A, kept. Peak 3177 (1.15, 1.09, 22.46 ppm): 12 chemical-shift based assignments, quality = 0.991, support = 3.52, residual support = 55.1: O QG2 VAL 107 - QG1 VAL 107 2.00 +/- 0.06 99.734% * 96.2234% (0.99 1.00 3.52 55.05) = 99.998% kept T HG13 ILE 119 - QG1 VAL 107 5.95 +/- 0.69 0.190% * 1.0910% (0.20 10.00 0.02 0.02) = 0.002% HG2 LYS+ 121 - QG1 VAL 107 7.43 +/- 0.32 0.040% * 0.5321% (0.97 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - QG1 VAL 107 9.19 +/- 0.52 0.011% * 0.3566% (0.65 1.00 0.02 0.02) = 0.000% QB ALA 20 - QG2 VAL 24 10.45 +/- 0.16 0.005% * 0.0848% (0.15 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - QG2 VAL 24 8.49 +/- 0.28 0.018% * 0.0229% (0.04 1.00 0.02 0.02) = 0.000% T HB3 LEU 31 - QG1 VAL 107 16.30 +/- 0.52 0.000% * 0.9655% (0.18 10.00 0.02 0.02) = 0.000% QB ALA 20 - QG1 VAL 107 13.95 +/- 0.58 0.001% * 0.3566% (0.65 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - QG2 VAL 24 13.45 +/- 0.65 0.001% * 0.0848% (0.15 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - QG2 VAL 24 16.31 +/- 0.41 0.000% * 0.1299% (0.24 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - QG2 VAL 24 23.07 +/- 0.91 0.000% * 0.1264% (0.23 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - QG2 VAL 24 21.61 +/- 1.04 0.000% * 0.0259% (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 3178 (2.39, 1.09, 22.46 ppm): 14 chemical-shift based assignments, quality = 0.647, support = 3.31, residual support = 55.1: O T HB VAL 107 - QG1 VAL 107 2.11 +/- 0.01 99.711% * 99.1597% (0.65 10.00 3.31 55.05) = 100.000% kept HB2 GLN 116 - QG1 VAL 107 6.35 +/- 0.29 0.141% * 0.0268% (0.18 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - QG1 VAL 107 7.50 +/- 0.62 0.057% * 0.0382% (0.25 1.00 0.02 0.02) = 0.000% QG GLU- 79 - QG2 VAL 24 7.66 +/- 0.71 0.054% * 0.0304% (0.20 1.00 0.02 0.02) = 0.000% QG GLN 32 - QG2 VAL 24 8.98 +/- 1.25 0.027% * 0.0363% (0.24 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - QG1 VAL 107 11.16 +/- 0.23 0.005% * 0.0382% (0.25 1.00 0.02 0.02) = 0.000% T HB VAL 107 - QG2 VAL 24 18.30 +/- 0.46 0.000% * 0.2357% (0.15 10.00 0.02 0.02) = 0.000% QG GLU- 79 - QG1 VAL 107 17.79 +/- 0.35 0.000% * 0.1280% (0.84 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - QG2 VAL 24 11.77 +/- 0.44 0.003% * 0.0091% (0.06 1.00 0.02 0.02) = 0.000% QG GLN 32 - QG1 VAL 107 19.01 +/- 0.51 0.000% * 0.1529% (1.00 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - QG1 VAL 107 15.54 +/- 0.42 0.001% * 0.0382% (0.25 1.00 0.02 0.02) = 0.000% T QE LYS+ 112 - QG2 VAL 24 22.21 +/- 0.56 0.000% * 0.0908% (0.06 10.00 0.02 0.02) = 0.000% HB2 GLU- 100 - QG2 VAL 24 17.27 +/- 0.64 0.000% * 0.0091% (0.06 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - QG2 VAL 24 25.94 +/- 0.56 0.000% * 0.0064% (0.04 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, 21.16 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 3.2, residual support = 55.1: O T HB VAL 107 - QG2 VAL 107 2.12 +/- 0.02 99.730% * 99.2330% (0.65 10.00 3.20 55.05) = 99.999% kept T QE LYS+ 112 - QG2 VAL 107 6.33 +/- 0.35 0.149% * 0.3825% (0.25 10.00 0.02 0.02) = 0.001% HB2 GLN 116 - QG2 VAL 107 6.67 +/- 0.35 0.107% * 0.0269% (0.18 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - QG2 VAL 107 9.48 +/- 0.36 0.013% * 0.0382% (0.25 1.00 0.02 0.02) = 0.000% QG GLU- 79 - QG2 VAL 107 16.52 +/- 0.40 0.000% * 0.1281% (0.84 1.00 0.02 0.02) = 0.000% QG GLN 32 - QG2 VAL 107 19.60 +/- 0.60 0.000% * 0.1531% (1.00 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - QG2 VAL 107 17.47 +/- 0.35 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, 21.16 ppm): 12 chemical-shift based assignments, quality = 0.651, support = 0.982, residual support = 4.42: T QB GLU- 114 - QG2 VAL 107 3.11 +/- 0.43 86.450% * 89.8837% (0.65 10.00 0.99 4.47) = 98.734% kept HB2 LYS+ 111 - QG2 VAL 107 4.44 +/- 0.24 12.308% * 8.0445% (0.99 1.00 0.58 0.02) = 1.258% kept T HB ILE 119 - QG2 VAL 107 6.69 +/- 0.44 1.208% * 0.4930% (0.18 10.00 0.02 0.02) = 0.008% HB2 GLN 17 - QG2 VAL 107 15.76 +/- 0.41 0.006% * 0.2815% (1.00 1.00 0.02 0.02) = 0.000% HB ILE 19 - QG2 VAL 107 15.60 +/- 0.34 0.006% * 0.1594% (0.57 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QG2 VAL 107 16.75 +/- 0.54 0.004% * 0.2254% (0.80 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QG2 VAL 107 17.41 +/- 0.62 0.003% * 0.2815% (1.00 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QG2 VAL 107 16.32 +/- 0.97 0.005% * 0.1370% (0.49 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - QG2 VAL 107 18.68 +/- 0.58 0.002% * 0.1157% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QG2 VAL 107 16.96 +/- 0.41 0.004% * 0.0493% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QG2 VAL 107 22.71 +/- 0.32 0.001% * 0.2663% (0.95 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QG2 VAL 107 18.35 +/- 0.12 0.002% * 0.0627% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.28 A, kept. Peak 3181 (0.59, 1.09, 22.46 ppm): 14 chemical-shift based assignments, quality = 0.293, support = 1.54, residual support = 8.34: QD2 LEU 80 - QG2 VAL 24 3.27 +/- 0.61 44.136% * 17.8977% (0.21 1.00 2.19 12.68) = 59.377% kept T QG1 VAL 83 - QG2 VAL 24 3.19 +/- 0.56 44.817% * 7.0249% (0.06 10.00 0.31 0.22) = 23.666% kept QD2 LEU 115 - QG1 VAL 107 4.59 +/- 0.45 4.304% * 42.8925% (0.92 1.00 1.21 5.47) = 13.877% kept T QD1 LEU 63 - QG1 VAL 107 4.60 +/- 0.41 4.378% * 7.5251% (0.98 10.00 0.02 0.02) = 2.476% kept T QD2 LEU 63 - QG1 VAL 107 5.25 +/- 0.56 2.007% * 3.4419% (0.45 10.00 0.02 0.02) = 0.519% T QD1 LEU 104 - QG1 VAL 107 8.20 +/- 0.34 0.122% * 5.2735% (0.69 10.00 0.02 0.02) = 0.048% T QD1 LEU 73 - QG2 VAL 24 7.46 +/- 0.31 0.207% * 1.7884% (0.23 10.00 0.02 0.02) = 0.028% T QD1 LEU 73 - QG1 VAL 107 12.26 +/- 0.35 0.011% * 7.5251% (0.98 10.00 0.02 0.02) = 0.006% T QG1 VAL 83 - QG1 VAL 107 13.38 +/- 0.61 0.007% * 1.9143% (0.25 10.00 0.02 0.02) = 0.001% T QD1 LEU 63 - QG2 VAL 24 14.65 +/- 0.43 0.003% * 1.7884% (0.23 10.00 0.02 0.02) = 0.000% T QD1 LEU 104 - QG2 VAL 24 15.88 +/- 0.68 0.002% * 1.2533% (0.16 10.00 0.02 0.02) = 0.000% QD2 LEU 80 - QG1 VAL 107 14.99 +/- 0.62 0.003% * 0.6885% (0.90 1.00 0.02 0.02) = 0.000% T QD2 LEU 63 - QG2 VAL 24 16.02 +/- 0.70 0.002% * 0.8180% (0.11 10.00 0.02 0.02) = 0.000% QD2 LEU 115 - QG2 VAL 24 19.39 +/- 0.61 0.001% * 0.1684% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.03 A, kept. Peak 3182 (0.46, 1.15, 21.16 ppm): 2 chemical-shift based assignments, quality = 0.375, support = 1.08, residual support = 5.47: QD1 LEU 115 - QG2 VAL 107 3.82 +/- 0.35 99.642% * 97.2920% (0.38 1.08 5.47) = 99.990% kept QG1 VAL 75 - QG2 VAL 107 10.12 +/- 0.64 0.358% * 2.7080% (0.57 0.02 0.02) = 0.010% Distance limit 3.51 A violated in 3 structures by 0.36 A, kept. Peak 3183 (0.70, 1.15, 21.16 ppm): 2 chemical-shift based assignments, quality = 0.876, support = 0.02, residual support = 0.02: QD1 LEU 98 - QG2 VAL 107 9.60 +/- 0.90 88.827% * 58.0948% (0.90 0.02 0.02) = 91.682% kept QG2 ILE 19 - QG2 VAL 107 13.87 +/- 0.43 11.173% * 41.9052% (0.65 0.02 0.02) = 8.318% kept Distance limit 3.20 A violated in 20 structures by 6.20 A, eliminated. Peak unassigned. Peak 3184 (4.50, 1.15, 21.16 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 +/- 0.07 98.052% * 99.4123% (0.45 10.00 3.63 55.05) = 99.998% kept HA LYS+ 111 - QG2 VAL 107 4.99 +/- 0.14 1.881% * 0.0756% (0.34 1.00 0.02 0.02) = 0.001% HA PRO 52 - QG2 VAL 107 9.14 +/- 0.40 0.051% * 0.1923% (0.87 1.00 0.02 0.02) = 0.000% HA ALA 91 - QG2 VAL 107 11.21 +/- 0.45 0.015% * 0.1345% (0.61 1.00 0.02 0.02) = 0.000% HA TRP 27 - QG2 VAL 107 16.70 +/- 0.28 0.001% * 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, 22.46 ppm): 20 chemical-shift based assignments, quality = 0.291, support = 0.0199, residual support = 1.08: T HB ILE 119 - QG1 VAL 107 5.85 +/- 0.38 50.049% * 28.3613% (0.25 10.00 0.02 0.02) = 84.031% kept HB VAL 108 - QG1 VAL 107 6.13 +/- 0.17 37.727% * 5.0993% (0.45 1.00 0.02 9.35) = 11.389% kept HB2 PRO 93 - QG1 VAL 107 8.73 +/- 0.24 4.506% * 9.5003% (0.84 1.00 0.02 0.02) = 2.534% kept HG2 PRO 58 - QG1 VAL 107 9.21 +/- 0.52 3.311% * 7.3579% (0.65 1.00 0.02 0.02) = 1.442% kept HG3 PRO 52 - QG1 VAL 107 12.02 +/- 0.44 0.689% * 7.3579% (0.65 1.00 0.02 0.02) = 0.300% HB2 ARG+ 54 - QG1 VAL 107 13.45 +/- 0.44 0.342% * 5.9841% (0.53 1.00 0.02 0.02) = 0.121% HB2 GLN 30 - QG2 VAL 24 9.52 +/- 0.42 2.799% * 0.6740% (0.06 1.00 0.02 0.02) = 0.112% HB2 GLN 30 - QG1 VAL 107 16.78 +/- 0.36 0.090% * 2.8361% (0.25 1.00 0.02 0.02) = 0.015% HB3 GLU- 100 - QG1 VAL 107 16.50 +/- 0.20 0.099% * 2.2509% (0.20 1.00 0.02 0.02) = 0.013% HB2 PRO 93 - QG2 VAL 24 17.56 +/- 0.49 0.069% * 2.2578% (0.20 1.00 0.02 0.02) = 0.009% HB2 GLU- 14 - QG1 VAL 107 22.22 +/- 1.07 0.017% * 8.2592% (0.73 1.00 0.02 0.02) = 0.008% HB VAL 108 - QG2 VAL 24 16.78 +/- 0.90 0.096% * 1.2119% (0.11 1.00 0.02 0.02) = 0.007% HB2 GLU- 14 - QG2 VAL 24 18.68 +/- 0.77 0.048% * 1.9628% (0.17 1.00 0.02 0.02) = 0.006% HG3 PRO 52 - QG2 VAL 24 20.38 +/- 0.97 0.030% * 1.7486% (0.15 1.00 0.02 0.02) = 0.003% HG2 MET 11 - QG1 VAL 107 27.74 +/- 2.36 0.005% * 8.6923% (0.76 1.00 0.02 0.02) = 0.003% HB3 GLU- 100 - QG2 VAL 24 17.26 +/- 0.54 0.076% * 0.5349% (0.05 1.00 0.02 0.02) = 0.002% HG2 MET 11 - QG2 VAL 24 24.44 +/- 2.43 0.013% * 2.0658% (0.18 1.00 0.02 0.02) = 0.002% HG2 PRO 58 - QG2 VAL 24 23.31 +/- 0.52 0.012% * 1.7486% (0.15 1.00 0.02 0.02) = 0.001% HB2 ARG+ 54 - QG2 VAL 24 23.74 +/- 0.63 0.011% * 1.4221% (0.13 1.00 0.02 0.02) = 0.001% HB ILE 119 - QG2 VAL 24 23.47 +/- 0.74 0.012% * 0.6740% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 20 structures by 2.02 A, eliminated. Peak unassigned. Peak 3186 (4.14, 1.09, 22.46 ppm): 16 chemical-shift based assignments, quality = 0.899, support = 1.31, residual support = 5.39: HA LEU 115 - QG1 VAL 107 2.09 +/- 0.44 94.134% * 38.7496% (0.90 1.27 5.47) = 92.440% kept HA GLU- 114 - QG1 VAL 107 3.72 +/- 0.17 5.182% * 57.5520% (0.92 1.83 4.47) = 7.557% kept HA ASN 28 - QG2 VAL 24 5.43 +/- 0.10 0.521% * 0.1405% (0.21 0.02 13.09) = 0.002% HA THR 26 - QG2 VAL 24 6.85 +/- 0.12 0.151% * 0.0982% (0.14 0.02 2.76) = 0.000% HA1 GLY 101 - QG1 VAL 107 14.53 +/- 0.58 0.001% * 0.6754% (0.99 0.02 0.02) = 0.000% HA ARG+ 54 - QG1 VAL 107 12.63 +/- 0.40 0.003% * 0.2324% (0.34 0.02 0.02) = 0.000% HA ALA 124 - QG1 VAL 107 13.44 +/- 0.44 0.002% * 0.1699% (0.25 0.02 0.02) = 0.000% HA ALA 34 - QG1 VAL 107 16.77 +/- 0.27 0.001% * 0.6679% (0.98 0.02 0.02) = 0.000% HA ALA 34 - QG2 VAL 24 13.77 +/- 0.13 0.002% * 0.1587% (0.23 0.02 0.02) = 0.000% HA1 GLY 101 - QG2 VAL 24 13.27 +/- 1.54 0.002% * 0.1605% (0.24 0.02 0.02) = 0.000% HA ASN 28 - QG1 VAL 107 18.12 +/- 0.41 0.000% * 0.5911% (0.87 0.02 0.02) = 0.000% HA THR 26 - QG1 VAL 107 20.79 +/- 0.25 0.000% * 0.4133% (0.61 0.02 0.02) = 0.000% HA LEU 115 - QG2 VAL 24 21.27 +/- 0.54 0.000% * 0.1452% (0.21 0.02 0.02) = 0.000% HA GLU- 114 - QG2 VAL 24 23.66 +/- 0.45 0.000% * 0.1495% (0.22 0.02 0.02) = 0.000% HA ARG+ 54 - QG2 VAL 24 22.08 +/- 0.49 0.000% * 0.0552% (0.08 0.02 0.02) = 0.000% HA ALA 124 - QG2 VAL 24 27.11 +/- 0.86 0.000% * 0.0404% (0.06 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.01 A, kept. Peak 3187 (4.50, 1.09, 22.46 ppm): 10 chemical-shift based assignments, quality = 0.448, support = 3.63, residual support = 55.1: O T HA VAL 107 - QG1 VAL 107 2.13 +/- 0.06 99.655% * 99.0400% (0.45 10.00 3.63 55.05) = 100.000% kept HA TRP 27 - QG2 VAL 24 5.92 +/- 0.10 0.220% * 0.0439% (0.20 1.00 0.02 25.07) = 0.000% HA LYS+ 111 - QG1 VAL 107 6.59 +/- 0.29 0.118% * 0.0754% (0.34 1.00 0.02 0.02) = 0.000% HA PRO 52 - QG1 VAL 107 11.65 +/- 0.45 0.004% * 0.1916% (0.87 1.00 0.02 0.02) = 0.000% HA ALA 91 - QG1 VAL 107 13.33 +/- 0.41 0.002% * 0.1340% (0.61 1.00 0.02 0.02) = 0.000% HA TRP 27 - QG1 VAL 107 16.96 +/- 0.26 0.000% * 0.1845% (0.84 1.00 0.02 0.02) = 0.000% T HA VAL 107 - QG2 VAL 24 19.04 +/- 0.43 0.000% * 0.2354% (0.11 10.00 0.02 0.02) = 0.000% HA ALA 91 - QG2 VAL 24 15.78 +/- 0.32 0.001% * 0.0318% (0.14 1.00 0.02 0.02) = 0.000% HA PRO 52 - QG2 VAL 24 22.32 +/- 0.58 0.000% * 0.0455% (0.21 1.00 0.02 0.02) = 0.000% HA LYS+ 111 - QG2 VAL 24 23.57 +/- 0.55 0.000% * 0.0179% (0.08 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, 22.46 ppm): 8 chemical-shift based assignments, quality = 0.18, support = 2.25, residual support = 21.0: HD1 TRP 27 - QG2 VAL 24 3.09 +/- 0.19 80.361% * 48.8987% (0.12 2.61 25.07) = 82.723% kept QD PHE 59 - QG1 VAL 107 4.04 +/- 0.35 19.564% * 41.9436% (0.49 0.53 1.51) = 17.275% kept HE21 GLN 30 - QG2 VAL 24 10.80 +/- 0.91 0.055% * 0.6422% (0.20 0.02 0.02) = 0.001% HH2 TRP 49 - QG1 VAL 107 14.02 +/- 0.56 0.010% * 3.1222% (0.97 0.02 0.02) = 0.001% HE21 GLN 30 - QG1 VAL 107 16.31 +/- 0.54 0.004% * 2.7023% (0.84 0.02 0.02) = 0.000% HD1 TRP 27 - QG1 VAL 107 16.98 +/- 0.37 0.003% * 1.5748% (0.49 0.02 0.02) = 0.000% QD PHE 59 - QG2 VAL 24 17.36 +/- 0.67 0.003% * 0.3742% (0.12 0.02 0.02) = 0.000% HH2 TRP 49 - QG2 VAL 24 21.57 +/- 0.92 0.001% * 0.7420% (0.23 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.01 A, kept. Peak 3189 (7.02, 1.15, 21.16 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 3.86, residual support = 45.5: QD PHE 95 - QG2 VAL 107 2.13 +/- 0.48 99.933% * 99.4883% (0.95 3.86 45.46) = 100.000% kept HN ALA 47 - QG2 VAL 107 10.41 +/- 0.44 0.016% * 0.4163% (0.76 0.02 0.02) = 0.000% QE PHE 72 - QG2 VAL 107 9.00 +/- 0.57 0.050% * 0.0954% (0.18 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.01 A, kept. Peak 3190 (8.40, 1.15, 21.16 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 1.5, residual support = 5.47: HN LEU 115 - QG2 VAL 107 3.02 +/- 0.32 97.562% * 98.2832% (0.90 1.50 5.47) = 99.986% kept HN ASP- 113 - QG2 VAL 107 5.86 +/- 0.25 2.023% * 0.4063% (0.28 0.02 0.02) = 0.009% HN PHE 97 - QG2 VAL 107 7.72 +/- 0.16 0.415% * 1.3105% (0.90 0.02 2.48) = 0.006% Distance limit 3.72 A violated in 0 structures by 0.01 A, kept. Peak 3191 (9.15, 1.15, 21.16 ppm): 2 chemical-shift based assignments, quality = 0.566, support = 2.97, residual support = 9.35: HN VAL 108 - QG2 VAL 107 3.25 +/- 0.09 99.747% * 99.1884% (0.57 2.97 9.35) = 99.998% kept HN VAL 43 - QG2 VAL 107 8.88 +/- 0.28 0.253% * 0.8116% (0.69 0.02 0.02) = 0.002% Distance limit 3.30 A violated in 0 structures by 0.02 A, kept. Peak 3192 (9.57, 1.09, 22.46 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 3.52, residual support = 55.1: HN VAL 107 - QG1 VAL 107 3.02 +/- 0.10 99.987% * 99.1635% (0.99 3.52 55.05) = 100.000% kept HN GLY 51 - QG1 VAL 107 14.54 +/- 0.37 0.008% * 0.5678% (1.00 0.02 0.02) = 0.000% HN VAL 107 - QG2 VAL 24 17.01 +/- 0.44 0.003% * 0.1337% (0.24 0.02 0.02) = 0.000% HN GLY 51 - QG2 VAL 24 20.40 +/- 0.53 0.001% * 0.1349% (0.24 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 3193 (9.18, 1.09, 22.46 ppm): 2 chemical-shift based assignments, quality = 0.675, support = 0.02, residual support = 0.02: HN VAL 43 - QG1 VAL 107 8.46 +/- 0.21 91.037% * 80.7980% (0.69 0.02 0.02) = 97.714% kept HN VAL 43 - QG2 VAL 24 12.50 +/- 0.38 8.963% * 19.2020% (0.16 0.02 0.02) = 2.286% kept Distance limit 3.36 A violated in 20 structures by 4.96 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 3.48 +/- 0.14 99.904% * 99.1845% (0.99 2.37 6.20) = 99.999% kept HN PHE 45 - HA2 GLY 109 11.14 +/- 0.46 0.096% * 0.8155% (0.97 0.02 0.02) = 0.001% Distance limit 3.37 A violated in 0 structures by 0.14 A, kept. Peak 3195 (8.62, 3.67, 43.34 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 2.2, residual support = 9.37: O HN GLY 109 - HA2 GLY 109 2.88 +/- 0.19 99.955% * 96.3960% (0.53 2.20 9.37) = 99.999% kept HN GLN 90 - HA2 GLY 109 10.97 +/- 0.97 0.043% * 1.5721% (0.95 0.02 0.02) = 0.001% HN ILE 103 - HA2 GLY 109 18.88 +/- 0.44 0.001% * 1.6619% (1.00 0.02 0.02) = 0.000% HN SER 82 - HA2 GLY 109 20.49 +/- 0.59 0.001% * 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 2.98 +/- 0.46 99.912% * 99.3590% (0.57 3.76 60.31) = 99.999% kept HN VAL 43 - HB VAL 108 10.68 +/- 0.76 0.088% * 0.6410% (0.69 0.02 0.02) = 0.001% Distance limit 3.09 A violated in 0 structures by 0.17 A, kept. Peak 3197 (8.63, 0.89, 21.81 ppm): 5 chemical-shift based assignments, quality = 0.135, support = 3.09, residual support = 7.68: HN GLY 109 - QG1 VAL 108 2.36 +/- 0.10 99.489% * 89.7984% (0.14 3.09 7.68) = 99.979% kept HN GLN 90 - QG1 VAL 108 6.47 +/- 0.77 0.504% * 3.7235% (0.87 0.02 0.02) = 0.021% HN ILE 103 - QG1 VAL 108 13.14 +/- 0.36 0.004% * 2.9486% (0.69 0.02 0.02) = 0.000% HN SER 82 - QG1 VAL 108 13.97 +/- 0.34 0.002% * 2.9486% (0.69 0.02 0.02) = 0.000% HN GLY 16 - QG1 VAL 108 21.33 +/- 0.51 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 3.64 +/- 0.02 99.815% * 99.4251% (0.57 4.20 60.31) = 99.999% kept HN VAL 43 - QG1 VAL 108 10.41 +/- 0.27 0.185% * 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 2.53 +/- 0.59 99.806% * 99.3590% (0.57 3.76 60.31) = 99.999% kept HN VAL 43 - QG2 VAL 108 8.67 +/- 0.69 0.194% * 0.6410% (0.69 0.02 0.02) = 0.001% Distance limit 3.16 A violated in 0 structures by 0.01 A, kept. Peak 3200 (8.65, 1.03, 20.80 ppm): 3 chemical-shift based assignments, quality = 0.789, support = 0.02, residual support = 0.02: HN SER 117 - QG2 VAL 108 10.44 +/- 0.55 82.728% * 32.6470% (0.80 0.02 0.02) = 84.252% kept HN SER 82 - QG2 VAL 108 14.11 +/- 0.79 15.408% * 28.0060% (0.69 0.02 0.02) = 13.461% kept HN GLY 16 - QG2 VAL 108 19.92 +/- 0.86 1.864% * 39.3470% (0.97 0.02 0.02) = 2.288% kept Distance limit 4.16 A violated in 20 structures by 5.94 A, eliminated. Peak unassigned. Peak 3201 (5.58, 0.89, 21.81 ppm): 1 chemical-shift based assignment, quality = 0.764, support = 0.02, residual support = 0.02: HA LEU 73 - QG1 VAL 108 15.09 +/- 0.33 100.000% *100.0000% (0.76 0.02 0.02) = 100.000% kept Distance limit 3.73 A violated in 20 structures by 11.36 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 = 0.565: HA LYS+ 106 - QG2 VAL 108 4.59 +/- 0.09 100.000% *100.0000% (0.28 0.02 0.56) = 100.000% kept Distance limit 3.88 A violated in 17 structures by 0.70 A, eliminated. Peak unassigned. Peak 3203 (1.35, 1.53, 33.52 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 6.44, residual support = 315.1: O HG2 LYS+ 111 - HB3 LYS+ 111 2.30 +/- 0.05 99.738% * 94.8908% (0.69 1.00 6.44 315.08) = 99.999% kept HB3 PRO 93 - HB3 LYS+ 111 7.74 +/- 0.43 0.074% * 0.3436% (0.80 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HB3 LYS+ 111 6.71 +/- 0.35 0.171% * 0.0752% (0.18 1.00 0.02 26.66) = 0.000% T HG3 LYS+ 106 - HB3 LYS+ 111 11.21 +/- 0.43 0.008% * 1.0701% (0.25 10.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HB3 LYS+ 111 12.80 +/- 0.49 0.003% * 0.4282% (1.00 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HB3 LYS+ 111 13.47 +/- 0.58 0.003% * 0.4142% (0.97 1.00 0.02 0.02) = 0.000% QB ALA 84 - HB3 LYS+ 111 15.06 +/- 0.35 0.001% * 0.3585% (0.84 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB3 LYS+ 111 17.01 +/- 1.21 0.001% * 0.3962% (0.92 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB3 LYS+ 111 18.13 +/- 0.67 0.000% * 0.4207% (0.98 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HB3 LYS+ 111 22.33 +/- 1.20 0.000% * 0.5808% (0.14 10.00 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 LYS+ 111 21.96 +/- 1.08 0.000% * 0.3849% (0.90 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB3 LYS+ 111 21.43 +/- 0.47 0.000% * 0.1764% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HB3 LYS+ 111 25.02 +/- 0.56 0.000% * 0.3280% (0.76 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB3 LYS+ 111 28.73 +/- 0.54 0.000% * 0.1325% (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 = 0.577, support = 1.39, residual support = 10.9: QG2 VAL 107 - HB3 LYS+ 111 3.32 +/- 0.22 98.552% * 1.2798% (0.76 1.00 0.02 0.02) = 59.081% kept HB3 LYS+ 112 - HB3 LYS+ 111 7.24 +/- 0.20 0.995% * 87.4418% (0.31 1.00 3.38 26.66) = 40.736% kept QG2 THR 94 - HB3 LYS+ 111 8.34 +/- 0.38 0.419% * 0.4656% (0.28 1.00 0.02 0.02) = 0.091% T HG2 LYS+ 121 - HB3 LYS+ 111 13.88 +/- 0.66 0.020% * 8.8105% (0.53 10.00 0.02 0.02) = 0.083% HG13 ILE 103 - HB3 LYS+ 111 15.23 +/- 0.80 0.011% * 1.6709% (1.00 1.00 0.02 0.02) = 0.009% QB ALA 20 - HB3 LYS+ 111 18.80 +/- 0.70 0.003% * 0.3314% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 2 structures by 0.31 A, kept. Peak 3205 (4.53, 1.53, 33.52 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 6.84, residual support = 315.1: O HA LYS+ 111 - HB3 LYS+ 111 3.00 +/- 0.01 98.046% * 99.8062% (0.97 6.84 315.08) = 99.999% kept HA VAL 108 - HB3 LYS+ 111 5.83 +/- 0.28 1.901% * 0.0466% (0.15 0.02 0.02) = 0.001% HA PRO 52 - HB3 LYS+ 111 10.58 +/- 0.36 0.052% * 0.1471% (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 = 5.39, residual support = 315.1: O HN LYS+ 111 - HB3 LYS+ 111 2.29 +/- 0.13 99.975% * 98.8308% (0.73 5.39 315.08) = 100.000% kept HN ILE 56 - HB3 LYS+ 111 9.45 +/- 0.50 0.022% * 0.1723% (0.34 0.02 2.29) = 0.000% HN LEU 63 - HB3 LYS+ 111 13.75 +/- 0.45 0.002% * 0.1260% (0.25 0.02 0.02) = 0.000% HN ALA 84 - HB3 LYS+ 111 19.66 +/- 0.45 0.000% * 0.3668% (0.73 0.02 0.02) = 0.000% HE21 GLN 32 - HB3 LYS+ 111 31.72 +/- 1.24 0.000% * 0.5041% (1.00 0.02 0.02) = 0.000% Distance limit 3.32 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 = 315.1: O HN LYS+ 111 - HB2 LYS+ 111 3.52 +/- 0.08 99.011% * 98.7852% (1.00 7.06 315.08) = 99.999% kept HN ILE 56 - HB2 LYS+ 111 10.07 +/- 0.45 0.191% * 0.2343% (0.84 0.02 2.29) = 0.000% HE21 GLN 32 - HG3 GLN 30 9.75 +/- 1.39 0.367% * 0.0409% (0.15 0.02 1.78) = 0.000% HN LEU 63 - HB2 LYS+ 111 14.37 +/- 0.45 0.022% * 0.2037% (0.73 0.02 0.02) = 0.000% HD21 ASN 28 - HG3 GLN 30 8.98 +/- 0.42 0.382% * 0.0087% (0.03 0.02 7.60) = 0.000% HN ALA 84 - HG3 GLN 30 15.18 +/- 0.49 0.016% * 0.0562% (0.20 0.02 0.02) = 0.000% HN ALA 84 - HB2 LYS+ 111 21.40 +/- 0.44 0.002% * 0.2798% (1.00 0.02 0.02) = 0.000% HN LEU 63 - HG3 GLN 30 17.97 +/- 0.83 0.006% * 0.0409% (0.15 0.02 0.02) = 0.000% HN ILE 56 - HG3 GLN 30 23.69 +/- 0.78 0.001% * 0.0471% (0.17 0.02 0.02) = 0.000% HN LYS+ 111 - HG3 GLN 30 25.22 +/- 0.67 0.001% * 0.0562% (0.20 0.02 0.02) = 0.000% HE21 GLN 32 - HB2 LYS+ 111 33.17 +/- 1.29 0.000% * 0.2037% (0.73 0.02 0.02) = 0.000% HD21 ASN 28 - HB2 LYS+ 111 27.17 +/- 0.70 0.000% * 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 = 315.1: HN LYS+ 111 - HG2 LYS+ 111 3.78 +/- 0.15 99.744% * 94.2765% (0.18 6.52 315.08) = 99.998% kept HN ILE 56 - HG2 LYS+ 111 10.71 +/- 0.59 0.214% * 0.8040% (0.49 0.02 2.29) = 0.002% HN LEU 63 - HG2 LYS+ 111 15.94 +/- 0.42 0.019% * 1.0019% (0.61 0.02 0.02) = 0.000% QE PHE 60 - HG2 LYS+ 111 16.67 +/- 0.31 0.014% * 0.5098% (0.31 0.02 0.02) = 0.000% HZ2 TRP 87 - HG2 LYS+ 111 20.15 +/- 0.78 0.004% * 1.4814% (0.90 0.02 0.02) = 0.000% HD21 ASN 28 - HG2 LYS+ 111 26.44 +/- 0.67 0.001% * 1.6372% (0.99 0.02 0.02) = 0.000% HN ALA 84 - HG2 LYS+ 111 20.06 +/- 0.51 0.005% * 0.2893% (0.18 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.05 A, kept. Peak 3209 (7.59, 1.22, 24.92 ppm): 14 chemical-shift based assignments, quality = 0.647, support = 6.55, residual support = 315.1: HN LYS+ 111 - HG3 LYS+ 111 3.24 +/- 0.18 99.505% * 98.0215% (0.65 6.55 315.08) = 99.999% kept HN ILE 56 - HG3 LYS+ 111 9.43 +/- 0.62 0.193% * 0.4466% (0.97 0.02 2.29) = 0.001% HN LEU 63 - HG2 LYS+ 74 10.69 +/- 1.65 0.139% * 0.0493% (0.11 0.02 0.02) = 0.000% HN LEU 63 - HG3 LYS+ 111 15.66 +/- 0.40 0.008% * 0.4617% (1.00 0.02 0.02) = 0.000% HN ALA 84 - HG2 LYS+ 74 11.79 +/- 1.18 0.055% * 0.0320% (0.07 0.02 0.02) = 0.000% HN ILE 56 - HG2 LYS+ 74 12.68 +/- 0.63 0.031% * 0.0477% (0.10 0.02 0.02) = 0.000% HZ2 TRP 87 - HG2 LYS+ 74 12.25 +/- 0.50 0.037% * 0.0186% (0.04 0.02 0.02) = 0.000% HN ALA 84 - HG3 LYS+ 111 20.23 +/- 0.47 0.002% * 0.2993% (0.65 0.02 0.02) = 0.000% HD21 ASN 28 - HG2 LYS+ 74 13.87 +/- 0.72 0.018% * 0.0280% (0.06 0.02 0.02) = 0.000% HN LYS+ 111 - HG2 LYS+ 74 15.69 +/- 0.68 0.009% * 0.0320% (0.07 0.02 0.02) = 0.000% HZ2 TRP 87 - HG3 LYS+ 111 20.76 +/- 0.70 0.002% * 0.1737% (0.38 0.02 0.02) = 0.000% HD21 ASN 28 - HG3 LYS+ 111 26.81 +/- 0.64 0.000% * 0.2620% (0.57 0.02 0.02) = 0.000% HE21 GLN 32 - HG2 LYS+ 74 20.09 +/- 0.92 0.002% * 0.0123% (0.03 0.02 0.02) = 0.000% HE21 GLN 32 - HG3 LYS+ 111 33.61 +/- 1.14 0.000% * 0.1154% (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 = 5.67, residual support = 27.7: HN VAL 75 - HG2 LYS+ 74 3.05 +/- 0.83 99.869% * 92.7423% (0.09 5.67 27.65) = 99.999% kept HN ASP- 78 - HG2 LYS+ 74 9.47 +/- 1.61 0.122% * 0.4051% (0.11 0.02 0.02) = 0.001% HN VAL 75 - HG3 LYS+ 111 17.93 +/- 0.35 0.005% * 3.0622% (0.80 0.02 0.02) = 0.000% HN ASP- 78 - HG3 LYS+ 111 20.00 +/- 0.57 0.003% * 3.7904% (0.99 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.11 A, kept. Peak 3211 (1.99, 3.46, 61.33 ppm): 11 chemical-shift based assignments, quality = 0.764, support = 0.75, residual support = 2.24: T HB2 LEU 115 - HA LYS+ 112 2.61 +/- 0.41 95.747% * 98.3725% (0.76 10.00 0.75 2.24) = 99.993% kept QB GLU- 114 - HA LYS+ 112 5.75 +/- 0.49 1.665% * 0.2493% (0.73 1.00 0.02 0.57) = 0.004% HB2 LYS+ 111 - HA LYS+ 112 5.13 +/- 0.06 2.249% * 0.0601% (0.18 1.00 0.02 26.66) = 0.001% HG3 PRO 58 - HA LYS+ 112 7.89 +/- 0.86 0.334% * 0.2749% (0.80 1.00 0.02 0.02) = 0.001% HB2 LEU 67 - HA LYS+ 112 16.96 +/- 0.91 0.002% * 0.1288% (0.38 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA LYS+ 112 20.84 +/- 1.10 0.001% * 0.2978% (0.87 1.00 0.02 0.02) = 0.000% HB VAL 18 - HA LYS+ 112 17.25 +/- 0.58 0.002% * 0.0601% (0.18 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA LYS+ 112 22.26 +/- 0.40 0.000% * 0.2749% (0.80 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA LYS+ 112 20.54 +/- 0.61 0.001% * 0.0764% (0.22 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA LYS+ 112 22.87 +/- 0.79 0.000% * 0.0764% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA LYS+ 112 32.02 +/- 0.45 0.000% * 0.1288% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.01 A, kept. Peak 3212 (0.80, 3.46, 61.33 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 1.82, residual support = 8.57: T QD1 ILE 56 - HA LYS+ 112 2.91 +/- 0.26 99.961% * 99.7143% (0.84 10.00 1.82 8.57) = 100.000% kept HG3 LYS+ 121 - HA LYS+ 112 13.73 +/- 0.46 0.011% * 0.1211% (0.92 1.00 0.02 0.02) = 0.000% QD2 LEU 123 - HA LYS+ 112 11.89 +/- 0.35 0.025% * 0.0365% (0.28 1.00 0.02 0.02) = 0.000% QD2 LEU 73 - HA LYS+ 112 17.02 +/- 1.07 0.003% * 0.0743% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 31 - HA LYS+ 112 24.83 +/- 0.71 0.000% * 0.0539% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.02 A, kept. Peak 3213 (7.32, 3.46, 61.33 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 1.71, residual support = 3.17: QD PHE 55 - HA LYS+ 112 3.68 +/- 0.36 94.550% * 96.9384% (0.95 1.71 3.17) = 99.960% kept QE PHE 95 - HA LYS+ 112 6.47 +/- 0.77 5.431% * 0.6802% (0.57 0.02 0.02) = 0.040% HN LEU 67 - HA LYS+ 112 16.20 +/- 0.61 0.016% * 0.2378% (0.20 0.02 0.02) = 0.000% HE3 TRP 27 - HA LYS+ 112 22.79 +/- 0.46 0.002% * 1.1776% (0.98 0.02 0.02) = 0.000% HN THR 23 - HA LYS+ 112 25.75 +/- 0.48 0.001% * 0.6321% (0.53 0.02 0.02) = 0.000% HN LYS+ 81 - HA LYS+ 112 25.42 +/- 0.60 0.001% * 0.3340% (0.28 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.23 A, kept. Peak 3214 (8.48, 3.46, 61.33 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 5.82, residual support = 237.9: O HN LYS+ 112 - HA LYS+ 112 2.78 +/- 0.03 99.992% * 99.0444% (0.92 5.82 237.91) = 100.000% kept HN THR 46 - HA LYS+ 112 15.86 +/- 0.43 0.003% * 0.1653% (0.45 0.02 0.02) = 0.000% HN MET 92 - HA LYS+ 112 14.99 +/- 0.52 0.004% * 0.1025% (0.28 0.02 0.02) = 0.000% HN LYS+ 74 - HA LYS+ 112 19.78 +/- 0.52 0.001% * 0.3199% (0.87 0.02 0.02) = 0.000% HN MET 11 - HA LYS+ 112 37.83 +/- 1.61 0.000% * 0.3679% (1.00 0.02 0.02) = 0.000% Distance limit 3.13 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 = 6.34, residual support = 237.9: HN LYS+ 112 - HG2 LYS+ 112 3.57 +/- 0.34 99.991% * 98.9962% (0.41 6.34 237.91) = 100.000% kept HN VAL 75 - HG2 LYS+ 112 18.22 +/- 1.17 0.007% * 0.2343% (0.31 0.02 0.02) = 0.000% HN ASP- 78 - HG2 LYS+ 112 21.52 +/- 1.21 0.002% * 0.5802% (0.76 0.02 0.02) = 0.000% HN MET 11 - HG2 LYS+ 112 38.50 +/- 1.73 0.000% * 0.1893% (0.25 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.06 A, kept. Peak 3216 (7.27, 0.36, 25.56 ppm): 5 chemical-shift based assignments, quality = 0.671, support = 0.0198, residual support = 0.0198: HN PHE 59 - HG2 LYS+ 112 7.24 +/- 1.31 66.655% * 17.7173% (0.53 0.02 0.02) = 55.433% kept QE PHE 59 - HG2 LYS+ 112 8.48 +/- 0.89 28.853% * 30.2011% (0.90 0.02 0.02) = 40.903% kept QD PHE 60 - HG2 LYS+ 112 11.63 +/- 1.20 3.799% * 15.0977% (0.45 0.02 0.02) = 2.692% kept HN LYS+ 66 - HG2 LYS+ 112 15.57 +/- 1.28 0.660% * 31.0863% (0.92 0.02 0.02) = 0.962% HN LYS+ 81 - HG2 LYS+ 112 26.25 +/- 1.12 0.033% * 5.8976% (0.18 0.02 0.02) = 0.009% Distance limit 3.95 A violated in 20 structures by 2.74 A, eliminated. Peak unassigned. Peak 3217 (2.45, 0.36, 25.56 ppm): 7 chemical-shift based assignments, quality = 0.198, support = 4.62, residual support = 237.9: O T QE LYS+ 112 - HG2 LYS+ 112 2.51 +/- 0.44 99.956% * 93.9398% (0.20 10.00 4.62 237.91) = 99.998% kept T HB3 ASP- 62 - HG2 LYS+ 112 10.28 +/- 1.23 0.042% * 4.7049% (0.99 10.00 0.02 0.02) = 0.002% HG3 MET 96 - HG2 LYS+ 112 18.42 +/- 1.00 0.001% * 0.3261% (0.69 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HG2 LYS+ 112 16.64 +/- 1.00 0.002% * 0.0939% (0.20 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HG2 LYS+ 112 24.88 +/- 1.07 0.000% * 0.3965% (0.84 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HG2 LYS+ 112 33.38 +/- 1.21 0.000% * 0.3261% (0.69 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HG2 LYS+ 112 33.41 +/- 2.13 0.000% * 0.2128% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 3218 (2.45, 1.05, 25.56 ppm): 7 chemical-shift based assignments, quality = 0.198, support = 4.34, residual support = 237.9: O T QE LYS+ 112 - HG3 LYS+ 112 2.62 +/- 0.37 99.973% * 93.9398% (0.20 10.00 4.34 237.91) = 99.999% kept T HB3 ASP- 62 - HG3 LYS+ 112 10.87 +/- 0.73 0.024% * 4.7049% (0.99 10.00 0.02 0.02) = 0.001% HG3 MET 96 - HG3 LYS+ 112 18.78 +/- 0.99 0.001% * 0.3261% (0.69 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HG3 LYS+ 112 16.74 +/- 1.19 0.002% * 0.0939% (0.20 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HG3 LYS+ 112 25.07 +/- 1.22 0.000% * 0.3965% (0.84 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HG3 LYS+ 112 33.75 +/- 1.05 0.000% * 0.3261% (0.69 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HG3 LYS+ 112 33.95 +/- 1.65 0.000% * 0.2128% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.83 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 = 0.327, support = 0.0198, residual support = 0.0198: QE PHE 95 - HG3 LYS+ 112 8.04 +/- 0.97 96.874% * 6.9459% (0.28 0.02 0.02) = 90.881% kept HD1 TRP 49 - HG3 LYS+ 112 15.88 +/- 1.31 1.894% * 24.1093% (0.97 0.02 0.02) = 6.168% kept HN LEU 67 - HG3 LYS+ 112 17.82 +/- 0.87 0.946% * 17.1603% (0.69 0.02 0.02) = 2.192% kept HD2 HIS 22 - HG3 LYS+ 112 23.63 +/- 1.67 0.176% * 24.9820% (1.00 0.02 0.02) = 0.594% HD21 ASN 35 - HG3 LYS+ 112 31.23 +/- 1.27 0.033% * 19.0919% (0.76 0.02 0.02) = 0.084% HN THR 23 - HG3 LYS+ 112 26.86 +/- 1.25 0.077% * 7.7106% (0.31 0.02 0.02) = 0.080% Distance limit 4.08 A violated in 20 structures by 3.92 A, eliminated. Peak unassigned. Peak 3220 (8.51, 1.05, 25.56 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 6.03, residual support = 237.9: HN LYS+ 112 - HG3 LYS+ 112 3.30 +/- 0.45 99.995% * 98.9445% (0.41 6.03 237.91) = 100.000% kept HN VAL 75 - HG3 LYS+ 112 18.47 +/- 1.14 0.004% * 0.2464% (0.31 0.02 0.02) = 0.000% HN ASP- 78 - HG3 LYS+ 112 21.52 +/- 1.42 0.001% * 0.6101% (0.76 0.02 0.02) = 0.000% HN MET 11 - HG3 LYS+ 112 39.05 +/- 1.26 0.000% * 0.1991% (0.25 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.08 A, kept. Peak 3221 (2.45, 1.20, 29.98 ppm): 7 chemical-shift based assignments, quality = 0.198, support = 3.77, residual support = 237.9: O QE LYS+ 112 - HD2 LYS+ 112 2.43 +/- 0.13 99.981% * 78.8021% (0.20 1.00 3.77 237.91) = 99.999% kept HB3 ASP- 62 - HD2 LYS+ 112 10.88 +/- 1.51 0.018% * 2.0950% (0.99 1.00 0.02 0.02) = 0.000% T HG3 MET 96 - HD2 LYS+ 112 19.85 +/- 1.02 0.000% * 14.5194% (0.69 10.00 0.02 0.02) = 0.000% HB3 PHE 45 - HD2 LYS+ 112 18.16 +/- 1.08 0.001% * 0.4183% (0.20 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HD2 LYS+ 112 26.43 +/- 1.28 0.000% * 1.7655% (0.84 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HD2 LYS+ 112 34.69 +/- 0.91 0.000% * 1.4519% (0.69 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HD2 LYS+ 112 34.54 +/- 1.92 0.000% * 0.9477% (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 = 237.9: O HG2 LYS+ 112 - HD3 LYS+ 112 2.62 +/- 0.19 99.988% * 99.2484% (0.85 5.70 237.91) = 100.000% kept QG1 VAL 42 - HD3 LYS+ 112 13.48 +/- 1.13 0.007% * 0.3846% (0.94 0.02 0.02) = 0.000% QB ALA 47 - HD3 LYS+ 112 14.06 +/- 1.08 0.005% * 0.3670% (0.89 0.02 0.02) = 0.000% Distance limit 3.29 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 = 237.9: O QE LYS+ 112 - HD3 LYS+ 112 2.33 +/- 0.13 99.981% * 89.4571% (0.19 3.30 237.91) = 99.999% kept HB3 ASP- 62 - HD3 LYS+ 112 10.65 +/- 1.83 0.018% * 2.7167% (0.94 0.02 0.02) = 0.001% HG3 MET 96 - HD3 LYS+ 112 19.65 +/- 0.89 0.000% * 1.8828% (0.65 0.02 0.02) = 0.000% HB3 PHE 45 - HD3 LYS+ 112 18.35 +/- 0.64 0.000% * 0.5424% (0.19 0.02 0.02) = 0.000% HB3 ASP- 86 - HD3 LYS+ 112 26.44 +/- 0.86 0.000% * 2.2894% (0.79 0.02 0.02) = 0.000% HG2 GLU- 29 - HD3 LYS+ 112 34.67 +/- 1.06 0.000% * 1.8828% (0.65 0.02 0.02) = 0.000% HG2 GLU- 36 - HD3 LYS+ 112 34.28 +/- 2.26 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 = 4.62, residual support = 237.9: O T HG2 LYS+ 112 - QE LYS+ 112 2.51 +/- 0.44 99.695% * 99.5374% (0.75 10.00 4.62 237.91) = 100.000% kept T HG2 LYS+ 112 - HB3 ASP- 62 10.28 +/- 1.23 0.041% * 0.2037% (0.15 10.00 0.02 0.02) = 0.000% QG1 VAL 42 - HB3 ASP- 62 7.55 +/- 0.65 0.207% * 0.0225% (0.17 1.00 0.02 0.02) = 0.000% QB ALA 47 - QE LYS+ 112 11.22 +/- 1.27 0.027% * 0.1050% (0.79 1.00 0.02 0.02) = 0.000% QG1 VAL 42 - QE LYS+ 112 11.04 +/- 1.04 0.024% * 0.1100% (0.83 1.00 0.02 0.02) = 0.000% QB ALA 47 - HB3 ASP- 62 14.12 +/- 0.61 0.005% * 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 = 1.45, residual support = 8.57: QD1 ILE 56 - QE LYS+ 112 3.55 +/- 0.31 96.059% * 88.7759% (0.44 1.45 8.57) = 99.988% kept QD1 ILE 56 - HB3 ASP- 62 7.11 +/- 0.52 1.980% * 0.2498% (0.09 0.02 0.02) = 0.006% QG2 VAL 18 - HB3 ASP- 62 7.22 +/- 0.34 1.555% * 0.1952% (0.07 0.02 0.02) = 0.004% QG2 VAL 18 - QE LYS+ 112 12.10 +/- 1.22 0.073% * 0.9540% (0.34 0.02 0.02) = 0.001% QG2 THR 46 - QE LYS+ 112 12.33 +/- 0.69 0.058% * 0.7163% (0.26 0.02 0.02) = 0.000% QG1 VAL 43 - QE LYS+ 112 14.68 +/- 0.64 0.021% * 1.5012% (0.54 0.02 0.02) = 0.000% QD2 LEU 73 - HB3 ASP- 62 12.11 +/- 0.68 0.076% * 0.3802% (0.14 0.02 0.02) = 0.000% QD2 LEU 73 - QE LYS+ 112 15.76 +/- 1.07 0.014% * 1.8582% (0.67 0.02 0.02) = 0.000% QG1 VAL 43 - HB3 ASP- 62 12.52 +/- 0.58 0.060% * 0.3072% (0.11 0.02 0.02) = 0.000% QG1 VAL 41 - QE LYS+ 112 17.47 +/- 1.03 0.008% * 1.9384% (0.70 0.02 0.02) = 0.000% QG1 VAL 41 - HB3 ASP- 62 14.33 +/- 0.56 0.026% * 0.3966% (0.14 0.02 0.02) = 0.000% QG2 THR 46 - HB3 ASP- 62 12.18 +/- 0.55 0.066% * 0.1465% (0.05 0.02 0.02) = 0.000% HG LEU 31 - QE LYS+ 112 23.27 +/- 0.91 0.001% * 2.1422% (0.77 0.02 0.02) = 0.000% HG LEU 31 - HB3 ASP- 62 20.59 +/- 1.02 0.003% * 0.4383% (0.16 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.10 A, kept. Peak 3226 (1.06, 2.43, 41.54 ppm): 10 chemical-shift based assignments, quality = 0.804, support = 4.33, residual support = 237.3: O T HG3 LYS+ 112 - QE LYS+ 112 2.62 +/- 0.37 94.281% * 94.7895% (0.81 10.00 4.34 237.91) = 99.743% kept HG LEU 63 - HB3 ASP- 62 4.76 +/- 0.83 5.595% * 4.1147% (0.15 1.00 4.57 42.58) = 0.257% HG LEU 63 - QE LYS+ 112 10.12 +/- 1.83 0.062% * 0.0881% (0.75 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 112 - HB3 ASP- 62 10.87 +/- 0.73 0.022% * 0.1939% (0.16 10.00 0.02 0.02) = 0.000% QG2 VAL 108 - QE LYS+ 112 10.60 +/- 0.56 0.025% * 0.0245% (0.21 1.00 0.02 0.02) = 0.000% T QG2 VAL 24 - QE LYS+ 112 22.21 +/- 0.56 0.000% * 0.7506% (0.64 10.00 0.02 0.02) = 0.000% QG2 VAL 108 - HB3 ASP- 62 13.08 +/- 0.67 0.009% * 0.0050% (0.04 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - QE LYS+ 112 16.66 +/- 1.16 0.002% * 0.0152% (0.13 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HB3 ASP- 62 14.85 +/- 0.71 0.004% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HB3 ASP- 62 21.66 +/- 0.65 0.000% * 0.0154% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.02 A, kept. Peak 3227 (1.14, 2.43, 41.54 ppm): 12 chemical-shift based assignments, quality = 0.46, support = 0.0199, residual support = 0.0199: T QG2 VAL 107 - QE LYS+ 112 6.33 +/- 0.35 12.837% * 59.7816% (0.51 10.00 0.02 0.02) = 84.500% kept HG13 ILE 119 - HB3 ASP- 62 4.44 +/- 0.96 79.457% * 1.3045% (0.11 1.00 0.02 0.02) = 11.413% kept HG13 ILE 119 - QE LYS+ 112 8.26 +/- 2.11 5.114% * 6.3761% (0.54 1.00 0.02 0.02) = 3.590% kept QG2 VAL 107 - HB3 ASP- 62 8.36 +/- 0.68 2.088% * 1.2231% (0.10 1.00 0.02 0.02) = 0.281% HG2 LYS+ 121 - QE LYS+ 112 14.34 +/- 1.64 0.100% * 8.2327% (0.70 1.00 0.02 0.02) = 0.090% QB ALA 20 - QE LYS+ 112 15.91 +/- 0.71 0.051% * 9.8344% (0.83 1.00 0.02 0.02) = 0.055% QB ALA 20 - HB3 ASP- 62 13.19 +/- 0.69 0.153% * 2.0121% (0.17 1.00 0.02 0.02) = 0.034% HG2 LYS+ 121 - HB3 ASP- 62 13.17 +/- 0.91 0.145% * 1.6844% (0.14 1.00 0.02 0.02) = 0.027% HG13 ILE 103 - QE LYS+ 112 18.32 +/- 0.92 0.022% * 1.9506% (0.17 1.00 0.02 0.02) = 0.005% HB3 LEU 31 - QE LYS+ 112 24.11 +/- 0.85 0.004% * 5.9782% (0.51 1.00 0.02 0.02) = 0.003% HB3 LEU 31 - HB3 ASP- 62 21.31 +/- 0.89 0.008% * 1.2231% (0.10 1.00 0.02 0.02) = 0.001% HG13 ILE 103 - HB3 ASP- 62 17.70 +/- 0.82 0.023% * 0.3991% (0.03 1.00 0.02 0.02) = 0.001% Distance limit 3.03 A violated in 14 structures by 1.17 A, eliminated. Peak unassigned. Peak 3228 (7.33, 2.43, 41.54 ppm): 14 chemical-shift based assignments, quality = 0.724, support = 0.869, residual support = 3.17: QD PHE 55 - QE LYS+ 112 3.04 +/- 0.70 95.024% * 88.5492% (0.72 0.87 3.17) = 99.932% kept QE PHE 95 - QE LYS+ 112 6.79 +/- 0.88 1.929% * 2.3025% (0.82 0.02 0.02) = 0.053% QE PHE 95 - HB3 ASP- 62 6.59 +/- 0.71 1.942% * 0.4711% (0.17 0.02 0.02) = 0.011% HN LEU 67 - HB3 ASP- 62 7.40 +/- 0.38 0.869% * 0.3109% (0.11 0.02 0.02) = 0.003% QD PHE 55 - HB3 ASP- 62 9.56 +/- 0.85 0.176% * 0.4169% (0.15 0.02 0.02) = 0.001% HN LEU 67 - QE LYS+ 112 14.54 +/- 2.10 0.021% * 1.5196% (0.54 0.02 0.02) = 0.000% HD1 TRP 49 - QE LYS+ 112 14.29 +/- 1.58 0.023% * 0.7250% (0.26 0.02 0.02) = 0.000% HE3 TRP 27 - QE LYS+ 112 21.13 +/- 0.67 0.002% * 1.8809% (0.67 0.02 0.02) = 0.000% HN THR 23 - QE LYS+ 112 23.36 +/- 0.59 0.001% * 2.2669% (0.81 0.02 0.02) = 0.000% HE3 TRP 27 - HB3 ASP- 62 18.36 +/- 0.67 0.003% * 0.3848% (0.14 0.02 0.02) = 0.000% HD2 HIS 22 - QE LYS+ 112 20.37 +/- 1.08 0.002% * 0.4649% (0.17 0.02 0.02) = 0.000% HN THR 23 - HB3 ASP- 62 21.53 +/- 0.57 0.001% * 0.4638% (0.16 0.02 0.02) = 0.000% HD1 TRP 49 - HB3 ASP- 62 18.59 +/- 0.48 0.003% * 0.1483% (0.05 0.02 0.02) = 0.000% HD2 HIS 22 - HB3 ASP- 62 18.30 +/- 0.80 0.004% * 0.0951% (0.03 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.03 A, kept. Peak 3230 (8.17, 2.68, 39.79 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 3.39, residual support = 21.3: HN GLU- 114 - QB ASP- 113 2.53 +/- 0.21 97.885% * 98.0647% (0.84 3.39 21.33) = 99.986% kept HN GLN 116 - QB ASP- 113 5.03 +/- 0.15 1.762% * 0.6786% (0.98 0.02 1.50) = 0.012% HN THR 118 - QB ASP- 113 6.64 +/- 0.25 0.346% * 0.5544% (0.80 0.02 0.02) = 0.002% HN PHE 60 - QB ASP- 113 12.59 +/- 0.34 0.007% * 0.3919% (0.57 0.02 0.02) = 0.000% HN LEU 71 - QB ASP- 113 21.73 +/- 0.33 0.000% * 0.3104% (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 2.09 +/- 0.16 99.999% * 99.8882% (0.98 3.19 13.57) = 100.000% kept HN MET 92 - QB ASP- 113 15.55 +/- 0.43 0.001% * 0.1118% (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 = 0.408, support = 0.0198, residual support = 0.0198: T QG1 ILE 56 - HA ASP- 113 8.64 +/- 0.30 98.286% * 39.4133% (0.41 10.00 0.02 0.02) = 99.211% kept T HB3 LYS+ 99 - HA ASP- 113 20.87 +/- 0.64 0.516% * 50.4393% (0.53 10.00 0.02 0.02) = 0.667% HB ILE 89 - HA ASP- 113 21.46 +/- 0.29 0.424% * 8.8499% (0.92 1.00 0.02 0.02) = 0.096% HB VAL 43 - HA ASP- 113 19.42 +/- 0.30 0.774% * 1.2975% (0.14 1.00 0.02 0.02) = 0.026% Distance limit 3.55 A violated in 20 structures by 5.09 A, eliminated. Peak unassigned. Peak 3233 (8.17, 4.14, 59.59 ppm): 10 chemical-shift based assignments, quality = 0.761, support = 4.24, residual support = 46.9: O HN GLU- 114 - HA GLU- 114 2.82 +/- 0.02 54.824% * 25.3960% (0.84 3.61 37.99) = 71.974% kept O HN GLN 116 - HA LEU 115 3.61 +/- 0.03 12.459% * 28.8676% (0.45 7.59 104.20) = 18.592% kept HN GLN 116 - HA GLU- 114 4.46 +/- 0.25 3.777% * 25.4542% (0.98 3.08 0.34) = 4.969% kept HN THR 118 - HA GLU- 114 3.72 +/- 0.32 11.794% * 4.6615% (0.80 0.69 0.31) = 2.842% kept HN GLU- 114 - HA LEU 115 5.08 +/- 0.08 1.610% * 14.8885% (0.38 4.59 16.18) = 1.239% kept HN THR 118 - HA LEU 115 3.52 +/- 0.21 15.369% * 0.4825% (0.37 0.16 0.02) = 0.383% HN PHE 60 - HA LEU 115 7.57 +/- 0.46 0.158% * 0.0439% (0.26 0.02 0.02) = 0.000% HN PHE 60 - HA GLU- 114 12.27 +/- 0.46 0.008% * 0.0955% (0.57 0.02 0.02) = 0.000% HN LEU 71 - HA LEU 115 17.05 +/- 0.45 0.001% * 0.0348% (0.21 0.02 0.02) = 0.000% HN LEU 71 - HA GLU- 114 20.50 +/- 0.42 0.000% * 0.0756% (0.45 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 3234 (8.40, 4.14, 59.59 ppm): 6 chemical-shift based assignments, quality = 0.526, support = 7.15, residual support = 181.8: O HN LEU 115 - HA LEU 115 2.80 +/- 0.03 79.375% * 42.5824% (0.41 7.86 232.47) = 76.577% kept O HN LEU 115 - HA GLU- 114 3.58 +/- 0.04 18.146% * 56.9673% (0.90 4.84 16.18) = 23.420% kept HN ASP- 113 - HA GLU- 114 5.19 +/- 0.11 1.973% * 0.0730% (0.28 0.02 21.33) = 0.003% HN ASP- 113 - HA LEU 115 6.64 +/- 0.21 0.454% * 0.0336% (0.13 0.02 0.02) = 0.000% HN PHE 97 - HA LEU 115 10.01 +/- 0.44 0.039% * 0.1083% (0.41 0.02 0.02) = 0.000% HN PHE 97 - HA GLU- 114 11.91 +/- 0.36 0.014% * 0.2354% (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 = 0.803, support = 3.6, residual support = 37.1: O HN GLU- 114 - QB GLU- 114 2.36 +/- 0.21 95.662% * 39.1582% (0.81 3.61 37.99) = 97.760% kept HN GLN 116 - QB GLU- 114 5.11 +/- 0.28 1.159% * 52.7856% (0.95 4.15 0.34) = 1.597% kept HN THR 118 - QB GLU- 114 4.48 +/- 0.41 3.163% * 7.7929% (0.77 0.75 0.31) = 0.643% HN PHE 60 - QB GLU- 114 10.52 +/- 0.76 0.016% * 0.1469% (0.55 0.02 0.02) = 0.000% HN LEU 71 - QB GLU- 114 18.16 +/- 0.72 0.001% * 0.1164% (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 = 0.849, support = 4.69, residual support = 16.3: HN LEU 115 - QB GLU- 114 3.21 +/- 0.41 88.103% * 82.3565% (0.87 4.73 16.18) = 97.272% kept HN ASP- 113 - QB GLU- 114 4.71 +/- 0.30 11.765% * 17.2952% (0.27 3.20 21.33) = 2.728% kept HN PHE 97 - QB GLU- 114 9.70 +/- 0.55 0.132% * 0.3482% (0.87 0.02 0.02) = 0.001% Distance limit 3.22 A violated in 0 structures by 0.11 A, kept. Peak 3237 (8.17, 2.31, 37.32 ppm): 5 chemical-shift based assignments, quality = 0.837, support = 4.43, residual support = 37.1: HN GLU- 114 - QG GLU- 114 2.37 +/- 0.42 94.710% * 50.7579% (0.83 4.45 37.99) = 97.602% kept HN GLN 116 - QG GLU- 114 4.86 +/- 0.67 2.410% * 48.7466% (0.98 3.64 0.34) = 2.385% kept HN THR 118 - QG GLU- 114 4.89 +/- 0.58 2.836% * 0.2186% (0.80 0.02 0.31) = 0.013% HN PHE 60 - QG GLU- 114 9.71 +/- 1.19 0.043% * 0.1545% (0.56 0.02 0.02) = 0.000% HN LEU 71 - QG GLU- 114 18.07 +/- 0.85 0.001% * 0.1224% (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 = 16.2: HN LEU 115 - QG GLU- 114 2.72 +/- 0.88 99.890% * 98.4371% (0.45 5.40 16.18) = 100.000% kept HN PHE 97 - QG GLU- 114 9.81 +/- 0.67 0.109% * 0.3649% (0.45 0.02 0.02) = 0.000% HN ASN 35 - QG GLU- 114 22.45 +/- 0.75 0.001% * 0.4282% (0.52 0.02 0.02) = 0.000% HN ALA 12 - QG GLU- 114 31.15 +/- 1.50 0.000% * 0.7699% (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 = 1.42, residual support = 4.47: QG1 VAL 107 - QG GLU- 114 2.51 +/- 0.72 99.662% * 96.6554% (0.98 1.42 4.47) = 99.997% kept HD3 LYS+ 112 - QG GLU- 114 7.81 +/- 0.68 0.239% * 1.1614% (0.83 0.02 0.57) = 0.003% HG13 ILE 119 - QG GLU- 114 8.59 +/- 1.05 0.097% * 0.3096% (0.22 0.02 0.02) = 0.000% QG1 VAL 24 - QG GLU- 114 20.00 +/- 1.05 0.001% * 1.2835% (0.92 0.02 0.02) = 0.000% HB3 LEU 31 - QG GLU- 114 20.42 +/- 0.85 0.001% * 0.3467% (0.25 0.02 0.02) = 0.000% QG2 VAL 24 - QG GLU- 114 19.57 +/- 0.75 0.001% * 0.2435% (0.17 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.11 A, kept. Peak 3240 (1.14, 2.00, 29.90 ppm): 6 chemical-shift based assignments, quality = 0.585, support = 0.987, residual support = 4.47: T QG2 VAL 107 - QB GLU- 114 3.11 +/- 0.43 99.587% * 98.9148% (0.59 10.00 0.99 4.47) = 99.999% kept HG13 ILE 119 - QB GLU- 114 8.88 +/- 0.88 0.225% * 0.2137% (0.62 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - QB GLU- 114 9.62 +/- 0.69 0.150% * 0.2760% (0.81 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - QB GLU- 114 12.22 +/- 0.63 0.032% * 0.0654% (0.19 1.00 0.02 0.02) = 0.000% QB ALA 20 - QB GLU- 114 17.22 +/- 0.71 0.004% * 0.3297% (0.96 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - QB GLU- 114 20.49 +/- 0.76 0.001% * 0.2004% (0.59 1.00 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.28 A, kept. Peak 3243 (4.12, 1.46, 42.01 ppm): 20 chemical-shift based assignments, quality = 0.923, support = 6.39, residual support = 232.5: O T HA LEU 115 - HB3 LEU 115 2.27 +/- 0.17 99.622% * 97.8960% (0.92 10.00 6.39 232.47) = 99.999% kept T HA GLU- 114 - HB3 LEU 115 6.39 +/- 0.20 0.261% * 0.4755% (0.45 10.00 0.02 16.18) = 0.001% T HA ARG+ 54 - HB3 LEU 115 11.17 +/- 0.50 0.007% * 0.8858% (0.84 10.00 0.02 0.02) = 0.000% HA ALA 34 - HB3 LEU 40 7.94 +/- 0.31 0.069% * 0.0100% (0.09 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HB3 LEU 40 9.30 +/- 1.30 0.028% * 0.0075% (0.07 1.00 0.02 0.02) = 0.000% T HA LEU 115 - HB3 LEU 40 15.23 +/- 0.52 0.001% * 0.1149% (0.11 10.00 0.02 0.02) = 0.000% HA ALA 124 - HB3 LEU 115 16.94 +/- 0.72 0.001% * 0.0770% (0.73 1.00 0.02 0.02) = 0.000% HA ALA 124 - HB3 LEU 40 12.46 +/- 1.33 0.004% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% T HA GLU- 114 - HB3 LEU 40 17.78 +/- 0.38 0.000% * 0.0558% (0.05 10.00 0.02 0.02) = 0.000% HA ASN 28 - HB3 LEU 40 15.36 +/- 0.54 0.001% * 0.0118% (0.11 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HB3 LEU 115 20.82 +/- 1.25 0.000% * 0.0643% (0.61 1.00 0.02 0.02) = 0.000% HA ALA 34 - HB3 LEU 115 21.94 +/- 0.84 0.000% * 0.0849% (0.80 1.00 0.02 0.02) = 0.000% T HA ARG+ 54 - HB3 LEU 40 23.91 +/- 0.86 0.000% * 0.1039% (0.10 10.00 0.02 0.02) = 0.000% T HA THR 26 - HB3 LEU 40 18.58 +/- 0.57 0.000% * 0.0218% (0.02 10.00 0.02 0.02) = 0.000% HA GLU- 36 - HB3 LEU 40 13.05 +/- 0.19 0.003% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% HA ASN 28 - HB3 LEU 115 23.61 +/- 0.90 0.000% * 0.1003% (0.95 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB3 LEU 115 20.99 +/- 0.96 0.000% * 0.0327% (0.31 1.00 0.02 0.02) = 0.000% HA THR 26 - HB3 LEU 115 25.67 +/- 0.93 0.000% * 0.0186% (0.18 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HB3 LEU 115 27.94 +/- 0.92 0.000% * 0.0236% (0.22 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB3 LEU 40 23.37 +/- 0.58 0.000% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.31 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 = 232.5: O T QD1 LEU 115 - HB3 LEU 115 2.40 +/- 0.17 99.992% * 99.7570% (0.87 10.00 6.15 232.47) = 100.000% kept QG1 VAL 75 - HB3 LEU 115 13.66 +/- 1.16 0.004% * 0.1127% (0.98 1.00 0.02 0.02) = 0.000% T QD1 LEU 115 - HB3 LEU 40 15.20 +/- 0.97 0.002% * 0.1170% (0.10 10.00 0.02 0.02) = 0.000% QG1 VAL 75 - HB3 LEU 40 14.88 +/- 0.87 0.002% * 0.0132% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 3.18 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 = 232.5: O T QD2 LEU 115 - HB3 LEU 115 2.58 +/- 0.39 92.249% * 98.9032% (0.45 10.00 7.35 232.47) = 99.995% kept QD1 LEU 63 - HB3 LEU 115 5.64 +/- 0.52 1.559% * 0.1766% (0.80 1.00 0.02 0.02) = 0.003% QD2 LEU 63 - HB3 LEU 115 6.45 +/- 0.99 0.651% * 0.2036% (0.92 1.00 0.02 0.02) = 0.001% QD1 LEU 104 - HB3 LEU 40 5.19 +/- 1.30 4.193% * 0.0058% (0.03 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HB3 LEU 40 7.69 +/- 1.14 0.302% * 0.0239% (0.11 1.00 0.02 0.02) = 0.000% QG2 VAL 41 - HB3 LEU 40 6.44 +/- 0.21 0.536% * 0.0097% (0.04 1.00 0.02 17.45) = 0.000% QD1 LEU 63 - HB3 LEU 40 8.39 +/- 0.75 0.116% * 0.0207% (0.09 1.00 0.02 0.02) = 0.000% QD2 LEU 98 - HB3 LEU 40 7.22 +/- 0.65 0.313% * 0.0058% (0.03 1.00 0.02 8.98) = 0.000% QD1 LEU 73 - HB3 LEU 40 9.53 +/- 0.47 0.046% * 0.0207% (0.09 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HB3 LEU 115 15.61 +/- 0.76 0.003% * 0.1766% (0.80 1.00 0.02 0.02) = 0.000% QG2 VAL 41 - HB3 LEU 115 13.91 +/- 0.73 0.006% * 0.0828% (0.38 1.00 0.02 0.02) = 0.000% T QD2 LEU 115 - HB3 LEU 40 14.17 +/- 0.73 0.004% * 0.1160% (0.05 10.00 0.02 0.02) = 0.000% QD2 LEU 98 - HB3 LEU 115 13.58 +/- 1.11 0.009% * 0.0491% (0.22 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HB3 LEU 115 12.84 +/- 0.68 0.008% * 0.0491% (0.22 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LEU 115 18.66 +/- 0.93 0.001% * 0.0907% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - HB3 LEU 115 18.23 +/- 1.52 0.001% * 0.0491% (0.22 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LEU 40 16.79 +/- 0.80 0.002% * 0.0106% (0.05 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - HB3 LEU 40 16.89 +/- 1.62 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 = 0.971, support = 7.84, residual support = 98.9: HN GLN 116 - HB3 LEU 115 4.03 +/- 0.40 55.337% * 69.5774% (0.98 8.15 104.20) = 94.234% kept HN GLU- 114 - HB3 LEU 115 5.72 +/- 0.31 7.672% * 24.6225% (0.84 3.38 16.18) = 4.623% kept HN THR 118 - HB3 LEU 115 5.59 +/- 0.22 8.271% * 5.5491% (0.80 0.80 0.02) = 1.123% kept HN PHE 60 - HB3 LEU 115 6.22 +/- 0.65 5.816% * 0.0987% (0.57 0.02 0.02) = 0.014% HN LEU 71 - HB3 LEU 40 5.06 +/- 1.06 22.838% * 0.0092% (0.05 0.02 0.02) = 0.005% HN LEU 71 - HB3 LEU 115 17.63 +/- 0.81 0.009% * 0.0781% (0.45 0.02 0.02) = 0.000% HN THR 118 - HB3 LEU 40 14.59 +/- 0.36 0.027% * 0.0164% (0.09 0.02 0.02) = 0.000% HN PHE 60 - HB3 LEU 40 15.24 +/- 0.78 0.019% * 0.0116% (0.07 0.02 0.02) = 0.000% HN GLN 116 - HB3 LEU 40 17.79 +/- 0.48 0.008% * 0.0200% (0.12 0.02 0.02) = 0.000% HN GLU- 114 - HB3 LEU 40 19.65 +/- 0.42 0.004% * 0.0171% (0.10 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.06 A, kept. Peak 3247 (8.40, 1.46, 42.01 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 7.49, residual support = 232.5: O HN LEU 115 - HB3 LEU 115 3.27 +/- 0.21 98.148% * 99.5793% (0.90 7.49 232.47) = 99.998% kept HN ASP- 113 - HB3 LEU 115 6.52 +/- 0.50 1.608% * 0.0825% (0.28 0.02 0.02) = 0.001% HN PHE 97 - HB3 LEU 115 11.25 +/- 0.83 0.069% * 0.2661% (0.90 0.02 0.02) = 0.000% HN PHE 97 - HB3 LEU 40 9.67 +/- 0.67 0.170% * 0.0312% (0.11 0.02 1.37) = 0.000% HN LEU 115 - HB3 LEU 40 17.90 +/- 0.49 0.004% * 0.0312% (0.11 0.02 0.02) = 0.000% HN ASP- 113 - HB3 LEU 40 21.67 +/- 0.44 0.001% * 0.0097% (0.03 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.19 A, kept. Peak 3248 (3.47, 1.98, 42.01 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 0.75, residual support = 2.24: T HA LYS+ 112 - HB2 LEU 115 2.61 +/- 0.41 99.980% * 99.6055% (0.69 10.00 0.75 2.24) = 100.000% kept HB2 HIS 122 - HB2 LEU 115 13.07 +/- 0.50 0.010% * 0.1590% (0.41 1.00 0.02 0.02) = 0.000% HB THR 46 - HB2 LEU 115 13.26 +/- 0.51 0.009% * 0.0765% (0.20 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - HB2 LEU 115 23.75 +/- 1.15 0.000% * 0.1590% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 3249 (7.33, 1.98, 42.01 ppm): 7 chemical-shift based assignments, quality = 0.945, support = 1.37, residual support = 2.87: QE PHE 95 - HB2 LEU 115 4.54 +/- 0.85 62.064% * 55.6038% (0.98 1.43 3.67) = 68.417% kept QD PHE 55 - HB2 LEU 115 5.06 +/- 0.63 37.851% * 42.0856% (0.87 1.23 1.14) = 31.582% kept HN LEU 67 - HB2 LEU 115 14.60 +/- 0.60 0.046% * 0.5120% (0.65 0.02 0.02) = 0.000% HD1 TRP 49 - HB2 LEU 115 16.02 +/- 0.39 0.025% * 0.2443% (0.31 0.02 0.02) = 0.000% HE3 TRP 27 - HB2 LEU 115 20.47 +/- 0.59 0.006% * 0.6338% (0.80 0.02 0.02) = 0.000% HN THR 23 - HB2 LEU 115 23.71 +/- 0.67 0.002% * 0.7638% (0.97 0.02 0.02) = 0.000% HD2 HIS 22 - HB2 LEU 115 21.01 +/- 1.27 0.005% * 0.1566% (0.20 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 6 structures by 0.46 A, kept. Peak 3250 (8.18, 1.98, 42.01 ppm): 5 chemical-shift based assignments, quality = 0.778, support = 7.4, residual support = 99.8: HN GLN 116 - HB2 LEU 115 3.42 +/- 0.24 77.073% * 81.2819% (0.80 7.58 104.20) = 94.980% kept HN GLU- 114 - HB2 LEU 115 4.37 +/- 0.15 18.231% * 18.0926% (0.34 3.96 16.18) = 5.001% kept HN THR 118 - HB2 LEU 115 5.71 +/- 0.20 3.799% * 0.2625% (0.98 0.02 0.02) = 0.015% HN PHE 60 - HB2 LEU 115 7.46 +/- 0.46 0.896% * 0.2625% (0.98 0.02 0.02) = 0.004% HN GLU- 15 - HB2 LEU 115 24.65 +/- 0.80 0.001% * 0.1005% (0.38 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.14 A, kept. Peak 3251 (8.40, 1.98, 42.01 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 7.37, residual support = 232.5: O HN LEU 115 - HB2 LEU 115 2.08 +/- 0.07 99.410% * 99.6457% (0.90 7.37 232.47) = 99.999% kept HN ASP- 113 - HB2 LEU 115 4.98 +/- 0.43 0.587% * 0.0838% (0.28 0.02 0.02) = 0.000% HN PHE 97 - HB2 LEU 115 12.12 +/- 0.54 0.003% * 0.2705% (0.90 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 3252 (8.17, 4.12, 59.41 ppm): 15 chemical-shift based assignments, quality = 0.604, support = 6.01, residual support = 76.1: O HN GLN 116 - HA LEU 115 3.61 +/- 0.03 12.449% * 56.0681% (0.82 7.59 104.20) = 61.438% kept O HN GLU- 114 - HA GLU- 114 2.82 +/- 0.02 54.784% * 6.2109% (0.19 3.61 37.99) = 29.948% kept HN GLU- 114 - HA LEU 115 5.08 +/- 0.08 1.609% * 28.9172% (0.70 4.59 16.18) = 4.095% kept HN GLN 116 - HA GLU- 114 4.46 +/- 0.25 3.774% * 6.2251% (0.22 3.08 0.34) = 2.068% kept HN THR 118 - HA LEU 115 3.52 +/- 0.21 15.357% * 0.9372% (0.67 0.16 0.02) = 1.267% kept HN THR 118 - HA GLU- 114 3.72 +/- 0.32 11.785% * 1.1400% (0.18 0.69 0.31) = 1.183% kept HN PHE 60 - HA LEU 115 7.57 +/- 0.46 0.158% * 0.0853% (0.47 0.02 0.02) = 0.001% HN PHE 60 - HA ARG+ 54 8.79 +/- 0.67 0.066% * 0.0478% (0.27 0.02 0.02) = 0.000% HN GLN 116 - HA ARG+ 54 13.85 +/- 0.36 0.004% * 0.0828% (0.46 0.02 0.02) = 0.000% HN GLU- 114 - HA ARG+ 54 14.70 +/- 0.42 0.003% * 0.0706% (0.39 0.02 0.02) = 0.000% HN PHE 60 - HA GLU- 114 12.27 +/- 0.46 0.008% * 0.0233% (0.13 0.02 0.02) = 0.000% HN THR 118 - HA ARG+ 54 16.60 +/- 0.33 0.001% * 0.0677% (0.37 0.02 0.02) = 0.000% HN LEU 71 - HA LEU 115 17.05 +/- 0.45 0.001% * 0.0676% (0.37 0.02 0.02) = 0.000% HN LEU 71 - HA ARG+ 54 22.96 +/- 0.69 0.000% * 0.0379% (0.21 0.02 0.02) = 0.000% HN LEU 71 - HA GLU- 114 20.50 +/- 0.42 0.000% * 0.0185% (0.10 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 = 0.729, support = 7.75, residual support = 224.4: O HN LEU 115 - HA LEU 115 2.80 +/- 0.03 79.364% * 85.0346% (0.75 7.86 232.47) = 96.291% kept O HN LEU 115 - HA GLU- 114 3.58 +/- 0.04 18.143% * 14.3243% (0.20 4.84 16.18) = 3.708% kept HN ASP- 113 - HA GLU- 114 5.19 +/- 0.11 1.973% * 0.0183% (0.06 0.02 21.33) = 0.001% HN ASP- 113 - HA LEU 115 6.64 +/- 0.21 0.453% * 0.0671% (0.23 0.02 0.02) = 0.000% HN PHE 97 - HA LEU 115 10.01 +/- 0.44 0.039% * 0.2163% (0.75 0.02 0.02) = 0.000% HN LEU 115 - HA ARG+ 54 13.17 +/- 0.37 0.007% * 0.1213% (0.42 0.02 0.02) = 0.000% HN PHE 97 - HA GLU- 114 11.91 +/- 0.36 0.014% * 0.0592% (0.20 0.02 0.02) = 0.000% HN ASP- 113 - HA ARG+ 54 13.82 +/- 0.38 0.006% * 0.0376% (0.13 0.02 0.02) = 0.000% HN PHE 97 - HA ARG+ 54 19.23 +/- 0.51 0.001% * 0.1213% (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 = 7.6, residual support = 232.5: HN LEU 115 - HG LEU 115 3.48 +/- 0.63 93.511% * 99.4517% (0.78 7.60 232.47) = 99.994% kept HN ASP- 113 - HG LEU 115 5.64 +/- 1.10 5.360% * 0.0812% (0.24 0.02 0.02) = 0.005% HN PHE 97 - HG LEU 40 8.01 +/- 0.58 1.030% * 0.0889% (0.26 0.02 1.37) = 0.001% HN PHE 97 - HG LEU 115 13.12 +/- 0.87 0.080% * 0.2618% (0.78 0.02 0.02) = 0.000% HN LEU 115 - HG LEU 40 16.27 +/- 0.46 0.014% * 0.0889% (0.26 0.02 0.02) = 0.000% HN ASP- 113 - HG LEU 40 20.07 +/- 0.45 0.004% * 0.0276% (0.08 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 5 structures by 0.22 A, kept. Peak 3255 (6.91, 0.43, 25.13 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 0.02, residual support = 0.02: HN LYS+ 65 - QD1 LEU 115 10.05 +/- 0.72 100.000% *100.0000% (0.87 0.02 0.02) = 100.000% kept Distance limit 3.70 A violated in 20 structures by 6.34 A, eliminated. Peak unassigned. Peak 3256 (7.32, 0.43, 25.13 ppm): 6 chemical-shift based assignments, quality = 0.836, support = 1.07, residual support = 1.88: QD PHE 55 - QD1 LEU 115 2.96 +/- 1.13 69.286% * 50.7410% (0.95 0.93 1.14) = 70.936% kept QE PHE 95 - QD1 LEU 115 3.54 +/- 0.73 30.669% * 46.9661% (0.57 1.43 3.67) = 29.064% kept HN LEU 67 - QD1 LEU 115 11.46 +/- 0.86 0.042% * 0.2289% (0.20 0.02 0.02) = 0.000% HE3 TRP 27 - QD1 LEU 115 17.16 +/- 0.88 0.002% * 1.1338% (0.98 0.02 0.02) = 0.000% HN THR 23 - QD1 LEU 115 19.57 +/- 0.72 0.001% * 0.6086% (0.53 0.02 0.02) = 0.000% HN LYS+ 81 - QD1 LEU 115 19.87 +/- 0.68 0.001% * 0.3216% (0.28 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 1 structures by 0.03 A, kept. Peak 3257 (7.19, 0.43, 25.13 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 3.84, residual support = 24.5: QD PHE 59 - QD1 LEU 115 2.91 +/- 0.45 99.966% * 98.5117% (0.95 3.84 24.51) = 100.000% kept HH2 TRP 49 - QD1 LEU 115 11.97 +/- 0.92 0.030% * 0.4527% (0.84 0.02 0.02) = 0.000% HE21 GLN 30 - QD1 LEU 115 17.43 +/- 0.77 0.003% * 0.5230% (0.97 0.02 0.02) = 0.000% HD1 TRP 27 - QD1 LEU 115 19.70 +/- 0.91 0.001% * 0.5126% (0.95 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.03 A, kept. Peak 3258 (7.03, 0.59, 23.43 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 0.02, residual support = 3.66: QD PHE 95 - QD2 LEU 115 5.31 +/- 0.47 99.395% * 75.7271% (0.84 0.02 3.67) = 99.805% kept HN ALA 47 - QD2 LEU 115 12.60 +/- 0.51 0.605% * 24.2729% (0.27 0.02 0.02) = 0.195% Distance limit 3.33 A violated in 20 structures by 1.99 A, eliminated. Peak unassigned. Peak 3259 (7.25, 0.59, 23.43 ppm): 5 chemical-shift based assignments, quality = 0.896, support = 2.59, residual support = 24.5: QE PHE 59 - QD2 LEU 115 3.87 +/- 0.89 54.930% * 84.8681% (0.89 2.88 24.51) = 88.044% kept HN PHE 59 - QD2 LEU 115 4.02 +/- 0.50 44.196% * 14.3186% (0.93 0.46 24.51) = 11.952% kept HN HIS 122 - QD2 LEU 115 7.86 +/- 0.68 0.624% * 0.2867% (0.43 0.02 0.02) = 0.003% HN LYS+ 66 - QD2 LEU 115 9.22 +/- 0.67 0.245% * 0.2867% (0.43 0.02 0.02) = 0.001% HH2 TRP 87 - QD2 LEU 115 17.40 +/- 0.84 0.006% * 0.2400% (0.36 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 5 structures by 0.54 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 2.98 +/- 0.36 99.835% * 99.5742% (0.61 10.00 3.99 14.54) = 100.000% kept QD1 LEU 67 - HA GLN 116 10.74 +/- 1.74 0.082% * 0.0560% (0.34 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HA GLN 116 12.73 +/- 0.41 0.020% * 0.0616% (0.38 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HA GLN 116 11.69 +/- 0.40 0.034% * 0.0325% (0.20 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HA GLN 116 13.82 +/- 0.27 0.013% * 0.0507% (0.31 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HA GLN 116 13.91 +/- 0.40 0.012% * 0.0409% (0.25 1.00 0.02 0.02) = 0.000% HB VAL 75 - HA GLN 116 19.63 +/- 0.57 0.001% * 0.1553% (0.95 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA GLN 116 18.28 +/- 1.32 0.002% * 0.0288% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.06 A, kept. Peak 3261 (0.59, 4.01, 60.31 ppm): 7 chemical-shift based assignments, quality = 0.923, support = 6.31, residual support = 104.2: QD2 LEU 115 - HA GLN 116 2.24 +/- 0.35 99.558% * 98.5641% (0.92 6.31 104.20) = 99.999% kept QD1 LEU 63 - HA GLN 116 7.36 +/- 0.61 0.191% * 0.3318% (0.98 0.02 0.02) = 0.001% QD2 LEU 63 - HA GLN 116 6.80 +/- 0.94 0.246% * 0.1518% (0.45 0.02 0.02) = 0.000% QD1 LEU 104 - HA GLN 116 12.83 +/- 0.41 0.005% * 0.2325% (0.69 0.02 0.02) = 0.000% QD1 LEU 73 - HA GLN 116 18.02 +/- 0.47 0.001% * 0.3318% (0.98 0.02 0.02) = 0.000% QD2 LEU 80 - HA GLN 116 22.18 +/- 0.78 0.000% * 0.3036% (0.90 0.02 0.02) = 0.000% QG1 VAL 83 - HA GLN 116 20.82 +/- 0.91 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 = 2.49, residual support = 14.5: HN ILE 119 - HA GLN 116 3.52 +/- 0.15 99.995% * 97.1515% (0.57 2.49 14.54) = 100.000% kept HN CYS 21 - HA GLN 116 21.82 +/- 0.63 0.002% * 1.3279% (0.97 0.02 0.02) = 0.000% HN ILE 89 - HA GLN 116 21.35 +/- 0.50 0.002% * 0.4693% (0.34 0.02 0.02) = 0.000% HN LYS+ 33 - HA GLN 116 26.65 +/- 0.57 0.001% * 0.7790% (0.57 0.02 0.02) = 0.000% HN SER 37 - HA GLN 116 26.16 +/- 0.50 0.001% * 0.2723% (0.20 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.12 A, kept. Peak 3263 (8.17, 4.01, 60.31 ppm): 5 chemical-shift based assignments, quality = 0.978, support = 6.97, residual support = 113.2: O HN GLN 116 - HA GLN 116 2.76 +/- 0.04 95.406% * 75.1008% (0.98 7.03 114.79) = 98.615% kept HN THR 118 - HA GLN 116 4.67 +/- 0.17 4.106% * 24.4957% (0.80 2.80 0.02) = 1.384% kept HN GLU- 114 - HA GLN 116 6.85 +/- 0.19 0.415% * 0.1822% (0.84 0.02 0.34) = 0.001% HN PHE 60 - HA GLN 116 9.30 +/- 0.55 0.072% * 0.1235% (0.57 0.02 0.02) = 0.000% HN LEU 71 - HA GLN 116 18.56 +/- 0.48 0.001% * 0.0978% (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 2.97 +/- 0.31 99.827% * 66.5564% (0.49 1.00 0.75 1.50) = 99.986% kept HA ILE 56 - HB2 GLN 116 9.32 +/- 0.36 0.121% * 3.5189% (0.97 1.00 0.02 0.02) = 0.006% T HA PRO 58 - HB2 GLN 116 12.29 +/- 0.76 0.026% * 14.9903% (0.41 10.00 0.02 0.02) = 0.006% HA LEU 123 - HB2 GLN 116 12.57 +/- 0.42 0.022% * 3.6382% (1.00 1.00 0.02 0.02) = 0.001% HA LYS+ 99 - HB2 GLN 116 20.31 +/- 0.24 0.001% * 3.0456% (0.84 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB2 GLN 116 20.38 +/- 0.41 0.001% * 2.0644% (0.57 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB2 GLN 116 27.33 +/- 0.53 0.000% * 3.4492% (0.95 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB2 GLN 116 25.12 +/- 0.80 0.000% * 1.3685% (0.38 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 GLN 116 31.30 +/- 1.22 0.000% * 1.3685% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.02 A, kept. Peak 3265 (0.57, 2.37, 29.51 ppm): 9 chemical-shift based assignments, quality = 0.448, support = 7.03, residual support = 104.2: QD2 LEU 115 - HB2 GLN 116 3.65 +/- 0.38 98.905% * 97.5375% (0.45 7.03 104.20) = 99.994% kept QD2 LEU 63 - HB2 GLN 116 9.00 +/- 0.88 0.606% * 0.5713% (0.92 0.02 0.02) = 0.004% QD1 LEU 63 - HB2 GLN 116 9.31 +/- 0.50 0.428% * 0.4956% (0.80 0.02 0.02) = 0.002% QD1 LEU 104 - HB2 GLN 116 14.12 +/- 0.33 0.034% * 0.1378% (0.22 0.02 0.02) = 0.000% QD1 LEU 73 - HB2 GLN 116 19.87 +/- 0.45 0.004% * 0.4956% (0.80 0.02 0.02) = 0.000% QG2 VAL 41 - HB2 GLN 116 17.67 +/- 0.40 0.009% * 0.2323% (0.38 0.02 0.02) = 0.000% QD2 LEU 98 - HB2 GLN 116 17.22 +/- 0.88 0.010% * 0.1378% (0.22 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 GLN 116 23.52 +/- 0.76 0.002% * 0.2544% (0.41 0.02 0.02) = 0.000% QD1 LEU 80 - HB2 GLN 116 23.12 +/- 1.46 0.002% * 0.1378% (0.22 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.07 A, kept. Peak 3266 (0.59, 2.54, 34.75 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 6.66, residual support = 104.2: QD2 LEU 115 - HG2 GLN 116 2.24 +/- 0.38 99.865% * 98.7358% (1.00 6.66 104.20) = 100.000% kept QD1 LEU 63 - HG2 GLN 116 8.69 +/- 0.62 0.052% * 0.2477% (0.84 0.02 0.02) = 0.000% QD2 LEU 63 - HG2 GLN 116 8.36 +/- 0.94 0.080% * 0.0739% (0.25 0.02 0.02) = 0.000% QD1 LEU 104 - HG2 GLN 116 14.68 +/- 0.43 0.003% * 0.2660% (0.90 0.02 0.02) = 0.000% QD1 LEU 73 - HG2 GLN 116 19.26 +/- 0.53 0.000% * 0.2477% (0.84 0.02 0.02) = 0.000% QD2 LEU 80 - HG2 GLN 116 22.99 +/- 0.81 0.000% * 0.2959% (1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HG2 GLN 116 21.78 +/- 0.96 0.000% * 0.1330% (0.45 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 3267 (7.40, 2.54, 34.75 ppm): 5 chemical-shift based assignments, quality = 0.647, support = 4.38, residual support = 114.8: O HE21 GLN 116 - HG2 GLN 116 2.26 +/- 0.31 99.006% * 98.4995% (0.65 4.38 114.79) = 99.998% kept HN ALA 120 - HG2 GLN 116 6.28 +/- 0.53 0.977% * 0.1932% (0.28 0.02 0.02) = 0.002% HN ALA 57 - HG2 GLN 116 10.04 +/- 0.93 0.017% * 0.5046% (0.73 0.02 0.02) = 0.000% HE21 GLN 90 - HG2 GLN 116 25.27 +/- 1.76 0.000% * 0.6811% (0.98 0.02 0.02) = 0.000% HD21 ASN 35 - HG2 GLN 116 29.27 +/- 1.05 0.000% * 0.1217% (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 = 7.03, residual support = 114.8: HN GLN 116 - HG2 GLN 116 2.96 +/- 0.27 98.121% * 99.0576% (0.80 7.03 114.79) = 99.995% kept HN THR 118 - HG2 GLN 116 6.46 +/- 0.14 1.035% * 0.3451% (0.98 0.02 0.02) = 0.004% HN GLU- 114 - HG2 GLN 116 6.72 +/- 0.55 0.749% * 0.1201% (0.34 0.02 0.34) = 0.001% HN PHE 60 - HG2 GLN 116 9.73 +/- 0.65 0.095% * 0.3451% (0.98 0.02 0.02) = 0.000% HN GLU- 15 - HG2 GLN 116 25.15 +/- 0.99 0.000% * 0.1321% (0.38 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 3269 (7.34, 2.37, 29.51 ppm): 8 chemical-shift based assignments, quality = 0.555, support = 0.0199, residual support = 0.0199: QD PHE 55 - HB2 GLN 116 7.89 +/- 0.36 69.258% * 6.8436% (0.34 0.02 0.02) = 49.874% kept QE PHE 95 - HB2 GLN 116 9.22 +/- 0.64 29.143% * 15.3326% (0.76 0.02 0.02) = 47.018% kept HN LEU 67 - HB2 GLN 116 15.60 +/- 0.74 1.222% * 20.0629% (1.00 0.02 0.02) = 2.580% kept HD1 TRP 49 - HB2 GLN 116 21.09 +/- 0.34 0.188% * 16.7579% (0.84 0.02 0.02) = 0.331% HD2 HIS 22 - HB2 GLN 116 25.75 +/- 1.05 0.059% * 13.7814% (0.69 0.02 0.02) = 0.085% HN THR 23 - HB2 GLN 116 28.45 +/- 0.57 0.031% * 16.0651% (0.80 0.02 0.02) = 0.053% HE3 TRP 27 - HB2 GLN 116 24.73 +/- 0.54 0.073% * 5.5782% (0.28 0.02 0.02) = 0.043% HD21 ASN 35 - HB2 GLN 116 29.27 +/- 0.97 0.026% * 5.5782% (0.28 0.02 0.02) = 0.015% Distance limit 3.65 A violated in 20 structures by 3.75 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 = 114.8: O HN GLN 116 - HB2 GLN 116 2.16 +/- 0.06 98.882% * 99.2966% (0.98 7.63 114.79) = 99.998% kept HN GLU- 114 - HB2 GLN 116 5.11 +/- 0.29 0.597% * 0.2217% (0.84 0.02 0.34) = 0.001% HN THR 118 - HB2 GLN 116 5.21 +/- 0.18 0.516% * 0.2125% (0.80 0.02 0.02) = 0.001% HN PHE 60 - HB2 GLN 116 11.36 +/- 0.53 0.005% * 0.1502% (0.57 0.02 0.02) = 0.000% HN LEU 71 - HB2 GLN 116 21.17 +/- 0.44 0.000% * 0.1190% (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 = 4.87, residual support = 26.6: HN SER 117 - HB2 GLN 116 2.81 +/- 0.10 100.000% * 99.5586% (0.98 4.87 26.64) = 100.000% kept HN GLY 16 - HB2 GLN 116 23.15 +/- 0.85 0.000% * 0.3485% (0.84 0.02 0.02) = 0.000% HN SER 82 - HB2 GLN 116 29.12 +/- 0.53 0.000% * 0.0929% (0.22 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 3272 (8.67, 4.01, 60.31 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 4.87, residual support = 26.6: O HN SER 117 - HA GLN 116 3.62 +/- 0.01 99.996% * 99.5586% (0.98 4.87 26.64) = 100.000% kept HN GLY 16 - HA GLN 116 20.22 +/- 0.85 0.003% * 0.3485% (0.84 0.02 0.02) = 0.000% HN SER 82 - HA GLN 116 28.00 +/- 0.65 0.000% * 0.0929% (0.22 0.02 0.02) = 0.000% Distance limit 3.77 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 = 1.8, residual support = 5.82: T QB ALA 120 - HA SER 117 2.75 +/- 0.17 94.779% * 99.1790% (0.92 10.00 1.80 5.82) = 99.999% kept HD2 LYS+ 121 - HA SER 117 5.61 +/- 1.57 4.797% * 0.0209% (0.18 1.00 0.02 0.02) = 0.001% HG LEU 115 - HA SER 117 7.48 +/- 0.50 0.268% * 0.1104% (0.92 1.00 0.02 1.90) = 0.000% HB3 LEU 115 - HA SER 117 8.23 +/- 0.25 0.140% * 0.0449% (0.38 1.00 0.02 1.90) = 0.000% HG LEU 67 - HA SER 117 14.52 +/- 2.22 0.007% * 0.0582% (0.49 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HA SER 117 16.08 +/- 0.41 0.003% * 0.1196% (1.00 1.00 0.02 0.02) = 0.000% HG LEU 40 - HA SER 117 14.86 +/- 0.78 0.004% * 0.0449% (0.38 1.00 0.02 0.02) = 0.000% T QG2 THR 26 - HA SER 117 23.69 +/- 0.37 0.000% * 0.3325% (0.28 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA SER 117 17.36 +/- 0.63 0.002% * 0.0266% (0.22 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA SER 117 21.25 +/- 0.82 0.000% * 0.0629% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 3274 (7.40, 4.24, 61.69 ppm): 5 chemical-shift based assignments, quality = 0.324, support = 1.14, residual support = 8.42: HN ALA 120 - HA SER 117 3.44 +/- 0.12 97.133% * 16.6980% (0.28 1.01 5.82) = 87.531% kept HE21 GLN 116 - HA SER 117 6.67 +/- 0.77 2.850% * 81.0557% (0.65 2.10 26.64) = 12.469% kept HN ALA 57 - HA SER 117 14.96 +/- 0.72 0.015% * 0.8669% (0.73 0.02 0.02) = 0.001% HE21 GLN 90 - HA SER 117 26.47 +/- 2.33 0.001% * 1.1702% (0.98 0.02 0.02) = 0.000% HD21 ASN 35 - HA SER 117 26.88 +/- 0.90 0.000% * 0.2091% (0.18 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 3275 (8.68, 4.24, 61.69 ppm): 3 chemical-shift based assignments, quality = 0.566, support = 3.43, residual support = 16.6: O HN SER 117 - HA SER 117 2.77 +/- 0.03 99.999% * 99.4480% (0.57 3.43 16.60) = 100.000% kept HN GLY 16 - HA SER 117 22.22 +/- 0.84 0.000% * 0.3493% (0.34 0.02 0.02) = 0.000% HN ALA 20 - HA SER 117 25.03 +/- 0.56 0.000% * 0.2027% (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 = 0.21, support = 0.0195, residual support = 0.0195: HN LYS+ 81 - QB SER 85 6.76 +/- 0.20 69.199% * 3.4992% (0.12 0.02 0.02) = 54.455% kept QD PHE 55 - QB SER 117 10.11 +/- 0.43 6.435% * 14.4446% (0.49 0.02 0.02) = 20.905% kept QE PHE 95 - QB SER 117 9.29 +/- 0.45 10.861% * 4.5788% (0.15 0.02 0.02) = 11.184% kept HN LYS+ 81 - QB SER 48 11.05 +/- 0.43 3.752% * 5.8981% (0.20 0.02 0.02) = 4.977% kept QD PHE 60 - QB SER 117 13.18 +/- 0.45 1.290% * 12.2000% (0.41 0.02 0.02) = 3.540% kept QD PHE 60 - QB SER 48 12.23 +/- 0.36 2.046% * 3.1728% (0.11 0.02 0.02) = 1.460% kept HE3 TRP 27 - QB SER 85 12.47 +/- 0.40 1.813% * 2.5923% (0.09 0.02 0.02) = 1.057% kept QD PHE 55 - QB SER 48 13.92 +/- 0.69 0.964% * 3.7566% (0.13 0.02 0.02) = 0.815% QE PHE 95 - QB SER 48 12.23 +/- 0.42 2.034% * 1.1908% (0.04 0.02 0.02) = 0.545% HE3 TRP 27 - QB SER 48 16.45 +/- 0.34 0.340% * 4.3694% (0.15 0.02 0.02) = 0.334% HE3 TRP 27 - QB SER 117 21.22 +/- 0.44 0.073% * 16.8009% (0.57 0.02 0.02) = 0.276% QD PHE 60 - QB SER 85 16.11 +/- 0.39 0.380% * 1.8824% (0.06 0.02 0.02) = 0.161% HN LYS+ 81 - QB SER 117 25.35 +/- 0.50 0.025% * 22.6789% (0.76 0.02 0.02) = 0.129% QE PHE 95 - QB SER 85 14.67 +/- 0.45 0.673% * 0.7065% (0.02 0.02 0.02) = 0.107% QD PHE 55 - QB SER 85 19.78 +/- 0.83 0.113% * 2.2287% (0.08 0.02 0.02) = 0.057% Distance limit 3.72 A violated in 20 structures by 2.69 A, eliminated. Peak unassigned. Peak 3280 (0.23, 3.88, 68.07 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 3.73, residual support = 35.3: O T QG2 THR 118 - HB THR 118 2.16 +/- 0.01 100.000% *100.0000% (0.98 10.00 3.73 35.31) = 100.000% kept Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 3281 (1.10, 3.88, 68.07 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 1.5, residual support = 5.9: QG1 VAL 107 - HB THR 118 1.95 +/- 0.25 99.560% * 96.8315% (0.98 1.50 5.90) = 99.999% kept HG13 ILE 119 - HB THR 118 5.40 +/- 0.62 0.431% * 0.2932% (0.22 0.02 38.86) = 0.001% HD3 LYS+ 112 - HB THR 118 10.10 +/- 1.37 0.009% * 1.1002% (0.84 0.02 0.02) = 0.000% QG1 VAL 24 - HB THR 118 21.70 +/- 0.98 0.000% * 1.2159% (0.92 0.02 0.02) = 0.000% HB3 LEU 31 - HB THR 118 20.14 +/- 0.65 0.000% * 0.3284% (0.25 0.02 0.02) = 0.000% QG2 VAL 24 - HB THR 118 21.03 +/- 0.47 0.000% * 0.2307% (0.18 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 3282 (7.24, 3.88, 68.07 ppm): 4 chemical-shift based assignments, quality = 0.448, support = 1.82, residual support = 10.8: QE PHE 59 - HB THR 118 2.45 +/- 0.52 99.372% * 93.9658% (0.45 1.82 10.81) = 99.986% kept HN HIS 122 - HB THR 118 6.67 +/- 0.24 0.523% * 2.1214% (0.92 0.02 2.70) = 0.012% HN PHE 59 - HB THR 118 8.81 +/- 0.37 0.103% * 1.9195% (0.84 0.02 10.81) = 0.002% HH2 TRP 87 - HB THR 118 16.68 +/- 0.74 0.002% * 1.9934% (0.87 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 3283 (8.18, 3.88, 68.07 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 3.83, residual support = 35.3: O HN THR 118 - HB THR 118 2.13 +/- 0.09 99.142% * 98.6865% (0.98 3.83 35.31) = 99.997% kept HN GLN 116 - HB THR 118 4.95 +/- 0.25 0.666% * 0.4212% (0.80 0.02 0.02) = 0.003% HN GLU- 114 - HB THR 118 6.25 +/- 0.44 0.170% * 0.1794% (0.34 0.02 0.31) = 0.000% HN PHE 60 - HB THR 118 8.91 +/- 0.51 0.022% * 0.5156% (0.98 0.02 0.02) = 0.000% HN GLU- 15 - HB THR 118 23.25 +/- 0.81 0.000% * 0.1974% (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, 67.42 ppm): 1 chemical-shift based assignment, quality = 0.138, support = 3.66, residual support = 35.3: O T QG2 THR 118 - HA THR 118 2.64 +/- 0.08 100.000% *100.0000% (0.14 10.00 3.66 35.31) = 100.000% kept Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 3285 (0.95, 3.69, 67.42 ppm): 5 chemical-shift based assignments, quality = 0.861, support = 0.0199, residual support = 38.7: T QG2 ILE 119 - HA THR 118 6.03 +/- 0.08 87.336% * 82.9340% (0.87 10.00 0.02 38.86) = 99.469% kept QD1 ILE 103 - HA THR 118 10.97 +/- 1.16 3.233% * 7.1780% (0.75 1.00 0.02 0.02) = 0.319% QG2 ILE 103 - HA THR 118 8.84 +/- 0.29 9.052% * 1.5050% (0.16 1.00 0.02 0.02) = 0.187% QD2 LEU 71 - HA THR 118 15.99 +/- 0.34 0.254% * 6.2402% (0.65 1.00 0.02 0.02) = 0.022% HG3 LYS+ 74 - HA THR 118 18.28 +/- 1.23 0.125% * 2.1428% (0.22 1.00 0.02 0.02) = 0.004% Distance limit 3.08 A violated in 20 structures by 2.95 A, eliminated. Peak unassigned. Peak 3286 (1.10, 3.69, 67.42 ppm): 6 chemical-shift based assignments, quality = 0.791, support = 1.9, residual support = 10.2: QG1 VAL 107 - HA THR 118 3.86 +/- 0.09 95.169% * 24.6419% (0.88 1.00 1.50 5.90) = 86.966% kept T HG13 ILE 119 - HA THR 118 6.53 +/- 0.55 4.710% * 74.6264% (0.20 10.00 4.57 38.86) = 13.033% kept HD3 LYS+ 112 - HA THR 118 12.34 +/- 1.45 0.111% * 0.2800% (0.75 1.00 0.02 0.02) = 0.001% QG1 VAL 24 - HA THR 118 22.65 +/- 0.88 0.002% * 0.3094% (0.83 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HA THR 118 19.99 +/- 0.62 0.005% * 0.0836% (0.22 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HA THR 118 21.76 +/- 0.42 0.003% * 0.0587% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 1 structures by 0.47 A, kept. Peak 3287 (1.50, 3.69, 67.42 ppm): 10 chemical-shift based assignments, quality = 0.551, support = 2.03, residual support = 7.85: T HB3 LYS+ 121 - HA THR 118 3.35 +/- 0.31 34.121% * 65.6702% (0.22 10.00 1.80 7.85) = 50.769% kept HD2 LYS+ 121 - HA THR 118 2.83 +/- 0.89 65.737% * 33.0540% (0.89 1.00 2.28 7.85) = 49.231% kept QD LYS+ 66 - HA THR 118 10.99 +/- 1.06 0.021% * 0.2128% (0.65 1.00 0.02 0.02) = 0.000% HG LEU 104 - HA THR 118 9.64 +/- 0.38 0.049% * 0.0731% (0.22 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA THR 118 9.66 +/- 0.37 0.053% * 0.0513% (0.16 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HA THR 118 12.20 +/- 0.42 0.012% * 0.0652% (0.20 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA THR 118 15.90 +/- 0.68 0.003% * 0.2930% (0.90 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA THR 118 18.01 +/- 0.65 0.001% * 0.2448% (0.75 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA THR 118 20.31 +/- 0.36 0.001% * 0.2904% (0.89 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HA THR 118 17.11 +/- 0.90 0.002% * 0.0452% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 3288 (2.05, 3.69, 67.42 ppm): 12 chemical-shift based assignments, quality = 0.684, support = 0.0199, residual support = 38.8: T HB ILE 119 - HA THR 118 5.66 +/- 0.08 97.118% * 57.0728% (0.69 10.00 0.02 38.86) = 99.740% kept HB VAL 108 - HA THR 118 11.59 +/- 0.28 1.346% * 7.0645% (0.85 1.00 0.02 0.02) = 0.171% HB2 PRO 93 - HA THR 118 14.55 +/- 0.29 0.341% * 7.0645% (0.85 1.00 0.02 0.02) = 0.043% HG2 PRO 58 - HA THR 118 12.89 +/- 0.49 0.721% * 1.3079% (0.16 1.00 0.02 0.02) = 0.017% HB3 GLU- 100 - HA THR 118 17.90 +/- 0.25 0.098% * 5.1298% (0.62 1.00 0.02 0.02) = 0.009% HB2 ARG+ 54 - HA THR 118 19.42 +/- 0.55 0.060% * 7.3202% (0.88 1.00 0.02 0.02) = 0.008% HB2 GLN 30 - HA THR 118 20.67 +/- 0.48 0.041% * 5.7073% (0.69 1.00 0.02 0.02) = 0.004% HB3 PRO 68 - HA THR 118 16.96 +/- 1.45 0.166% * 1.1523% (0.14 1.00 0.02 0.02) = 0.003% HG3 PRO 52 - HA THR 118 18.82 +/- 0.48 0.073% * 1.3079% (0.16 1.00 0.02 0.02) = 0.002% HG3 GLN 30 - HA THR 118 23.13 +/- 0.72 0.021% * 3.3482% (0.40 1.00 0.02 0.02) = 0.001% HB2 GLU- 14 - HA THR 118 26.30 +/- 1.24 0.010% * 1.6626% (0.20 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HA THR 118 31.94 +/- 3.13 0.004% * 1.8622% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 20 structures by 1.96 A, eliminated. Peak unassigned. Peak 3289 (2.28, 3.69, 67.42 ppm): 8 chemical-shift based assignments, quality = 0.401, support = 0.02, residual support = 38.8: T HG12 ILE 119 - HA THR 118 5.68 +/- 0.18 98.868% * 44.9828% (0.40 10.00 0.02 38.86) = 99.769% kept HB2 ASP- 44 - HA THR 118 13.46 +/- 0.48 0.586% * 9.4912% (0.85 1.00 0.02 0.02) = 0.125% HB3 PHE 72 - HA THR 118 14.66 +/- 0.70 0.362% * 8.7032% (0.78 1.00 0.02 0.02) = 0.071% QG GLU- 15 - HA THR 118 19.13 +/- 1.36 0.075% * 9.9446% (0.89 1.00 0.02 0.02) = 0.017% QG GLN 90 - HA THR 118 19.41 +/- 0.95 0.068% * 8.0341% (0.72 1.00 0.02 0.02) = 0.012% QG GLU- 14 - HA THR 118 23.20 +/- 0.78 0.022% * 9.2620% (0.83 1.00 0.02 0.02) = 0.005% QB MET 11 - HA THR 118 28.49 +/- 2.58 0.008% * 8.0341% (0.72 1.00 0.02 0.02) = 0.001% HB2 GLU- 29 - HA THR 118 26.24 +/- 0.49 0.010% * 1.5481% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 20 structures by 1.96 A, eliminated. Peak unassigned. Peak 3290 (3.89, 3.69, 67.42 ppm): 6 chemical-shift based assignments, quality = 0.718, support = 3.11, residual support = 35.3: O T HB THR 118 - HA THR 118 3.03 +/- 0.02 99.933% * 99.8099% (0.72 10.00 3.11 35.31) = 100.000% kept HA PHE 60 - HA THR 118 10.54 +/- 0.58 0.060% * 0.0218% (0.16 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA THR 118 17.30 +/- 0.27 0.003% * 0.0512% (0.37 1.00 0.02 0.02) = 0.000% HB THR 39 - HA THR 118 17.76 +/- 0.45 0.002% * 0.0347% (0.25 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HA THR 118 20.66 +/- 0.43 0.001% * 0.0512% (0.37 1.00 0.02 0.02) = 0.000% QB SER 13 - HA THR 118 24.96 +/- 1.62 0.000% * 0.0311% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.18 A, kept. Peak 3291 (7.19, 3.69, 67.42 ppm): 4 chemical-shift based assignments, quality = 0.846, support = 0.0199, residual support = 10.8: QD PHE 59 - HA THR 118 6.60 +/- 0.24 99.716% * 25.6201% (0.85 0.02 10.81) = 99.724% kept HE21 GLN 30 - HA THR 118 20.24 +/- 0.69 0.123% * 26.1376% (0.87 0.02 0.02) = 0.126% HH2 TRP 49 - HA THR 118 21.30 +/- 0.60 0.092% * 22.6222% (0.75 0.02 0.02) = 0.081% HD1 TRP 27 - HA THR 118 22.27 +/- 0.39 0.069% * 25.6201% (0.85 0.02 0.02) = 0.069% Distance limit 3.37 A violated in 20 structures by 3.23 A, eliminated. Peak unassigned. Peak 3292 (7.48, 3.69, 67.42 ppm): 3 chemical-shift based assignments, quality = 0.471, support = 0.02, residual support = 0.02: HN LEU 123 - HA THR 118 6.71 +/- 0.14 99.781% * 43.4534% (0.47 0.02 0.02) = 99.842% kept HZ2 TRP 49 - HA THR 118 20.15 +/- 0.53 0.139% * 40.2018% (0.44 0.02 0.02) = 0.128% HE21 GLN 17 - HA THR 118 22.30 +/- 1.22 0.080% * 16.3448% (0.18 0.02 0.02) = 0.030% Distance limit 3.74 A violated in 20 structures by 2.97 A, eliminated. Peak unassigned. Peak 3293 (7.93, 3.69, 67.42 ppm): 5 chemical-shift based assignments, quality = 0.508, support = 5.86, residual support = 38.9: O HN ILE 119 - HA THR 118 3.57 +/- 0.03 99.988% * 98.7683% (0.51 5.86 38.86) = 100.000% kept HN CYS 21 - HA THR 118 20.42 +/- 0.45 0.003% * 0.5742% (0.87 0.02 0.02) = 0.000% HN ILE 89 - HA THR 118 18.47 +/- 0.29 0.005% * 0.2030% (0.31 0.02 0.02) = 0.000% HN LYS+ 33 - HA THR 118 22.75 +/- 0.33 0.002% * 0.3368% (0.51 0.02 0.02) = 0.000% HN SER 37 - HA THR 118 21.72 +/- 0.39 0.002% * 0.1177% (0.18 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.17 A, kept. Peak 3294 (8.20, 3.69, 67.42 ppm): 4 chemical-shift based assignments, quality = 0.508, support = 3.73, residual support = 35.3: O HN THR 118 - HA THR 118 2.80 +/- 0.02 99.527% * 98.1638% (0.51 3.73 35.31) = 99.998% kept HN GLN 116 - HA THR 118 6.89 +/- 0.15 0.449% * 0.2867% (0.28 0.02 0.02) = 0.001% HN PHE 60 - HA THR 118 11.27 +/- 0.38 0.024% * 0.7438% (0.72 0.02 0.02) = 0.000% HN GLU- 15 - HA THR 118 23.57 +/- 0.85 0.000% * 0.8057% (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, 68.07 ppm): 7 chemical-shift based assignments, quality = 0.379, support = 3.16, residual support = 35.4: O T HA THR 118 - HB THR 118 3.03 +/- 0.02 93.477% * 73.8196% (0.38 10.00 3.11 35.31) = 97.662% kept HA ILE 119 - HB THR 118 4.75 +/- 0.13 6.414% * 25.7611% (0.53 1.00 4.98 38.86) = 2.338% kept HD3 PRO 58 - HB THR 118 10.35 +/- 0.34 0.060% * 0.0957% (0.49 1.00 0.02 0.02) = 0.000% HA2 GLY 109 - HB THR 118 10.86 +/- 0.43 0.045% * 0.0303% (0.15 1.00 0.02 0.02) = 0.000% HA VAL 75 - HB THR 118 18.27 +/- 0.35 0.002% * 0.1503% (0.76 1.00 0.02 0.02) = 0.000% HA ALA 84 - HB THR 118 17.68 +/- 0.31 0.002% * 0.0547% (0.28 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - HB THR 118 22.10 +/- 0.31 0.001% * 0.0882% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.25 A, kept. Peak 3296 (1.11, 0.24, 20.84 ppm): 6 chemical-shift based assignments, quality = 0.512, support = 3.16, residual support = 7.09: QG1 VAL 107 - QG2 THR 118 1.98 +/- 0.30 98.290% * 31.3151% (0.51 3.07 5.90) = 96.399% kept HG13 ILE 119 - QG2 THR 118 4.21 +/- 0.63 1.699% * 67.6718% (0.62 5.47 38.86) = 3.601% kept HD3 LYS+ 112 - QG2 THR 118 10.07 +/- 1.20 0.007% * 0.3478% (0.87 0.02 0.02) = 0.000% HB3 LEU 31 - QG2 THR 118 14.85 +/- 0.54 0.001% * 0.2617% (0.65 0.02 0.02) = 0.000% QB ALA 20 - QG2 THR 118 13.09 +/- 0.54 0.002% * 0.0802% (0.20 0.02 0.02) = 0.000% QG1 VAL 24 - QG2 THR 118 16.86 +/- 0.78 0.000% * 0.3232% (0.80 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, 20.84 ppm): 13 chemical-shift based assignments, quality = 0.252, support = 1.58, residual support = 4.96: T HB3 ASP- 105 - QG2 THR 118 3.41 +/- 0.17 94.022% * 81.0961% (0.25 10.00 1.58 4.98) = 98.912% kept QB LYS+ 106 - QG2 THR 118 5.60 +/- 0.27 5.068% * 16.5055% (0.51 1.00 1.58 2.73) = 1.085% kept HB ILE 56 - QG2 THR 118 8.75 +/- 0.39 0.363% * 0.3500% (0.85 1.00 0.02 0.02) = 0.002% HB3 PRO 58 - QG2 THR 118 9.43 +/- 0.19 0.221% * 0.2541% (0.62 1.00 0.02 0.02) = 0.001% HB ILE 103 - QG2 THR 118 9.84 +/- 0.25 0.167% * 0.0824% (0.20 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QG2 THR 118 12.56 +/- 0.46 0.040% * 0.3209% (0.78 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QG2 THR 118 15.35 +/- 0.38 0.012% * 0.3570% (0.87 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG2 THR 118 15.56 +/- 0.35 0.011% * 0.3691% (0.89 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QG2 THR 118 12.63 +/- 1.45 0.053% * 0.0732% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QG2 THR 118 15.88 +/- 0.30 0.010% * 0.1659% (0.40 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG2 THR 118 14.57 +/- 0.73 0.017% * 0.0922% (0.22 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QG2 THR 118 15.45 +/- 0.32 0.011% * 0.1388% (0.34 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QG2 THR 118 17.34 +/- 0.31 0.006% * 0.1946% (0.47 1.00 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.09 A, kept. Peak 3298 (2.25, 0.24, 20.84 ppm): 11 chemical-shift based assignments, quality = 0.57, support = 2.3, residual support = 12.1: T HB2 ASP- 105 - QG2 THR 118 3.16 +/- 0.21 65.451% * 65.9001% (0.51 10.00 1.58 4.98) = 79.031% kept HG12 ILE 119 - QG2 THR 118 3.59 +/- 0.43 34.248% * 33.4149% (0.80 1.00 5.05 38.86) = 20.969% kept HB2 ASP- 44 - QG2 THR 118 8.55 +/- 0.39 0.181% * 0.0554% (0.34 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - QG2 THR 118 10.03 +/- 0.63 0.073% * 0.0719% (0.44 1.00 0.02 0.02) = 0.000% HG3 MET 92 - QG2 THR 118 13.63 +/- 0.68 0.011% * 0.1363% (0.83 1.00 0.02 0.02) = 0.000% QG GLN 90 - QG2 THR 118 14.16 +/- 0.57 0.009% * 0.0836% (0.51 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - QG2 THR 118 13.29 +/- 0.43 0.012% * 0.0410% (0.25 1.00 0.02 0.02) = 0.000% QG GLU- 15 - QG2 THR 118 14.52 +/- 1.20 0.008% * 0.0410% (0.25 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - QG2 THR 118 16.43 +/- 0.67 0.004% * 0.0504% (0.31 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - QG2 THR 118 19.65 +/- 0.42 0.001% * 0.1447% (0.88 1.00 0.02 0.02) = 0.000% QG GLU- 14 - QG2 THR 118 17.57 +/- 0.64 0.002% * 0.0607% (0.37 1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 3299 (3.70, 0.24, 20.84 ppm): 7 chemical-shift based assignments, quality = 0.376, support = 4.01, residual support = 36.3: O T HA THR 118 - QG2 THR 118 2.64 +/- 0.08 77.524% * 41.5367% (0.34 10.00 3.66 35.31) = 71.179% kept T HA ILE 119 - QG2 THR 118 3.28 +/- 0.16 22.393% * 58.2274% (0.47 10.00 4.88 38.86) = 28.821% kept HD3 PRO 58 - QG2 THR 118 9.10 +/- 0.15 0.047% * 0.0539% (0.44 1.00 0.02 0.02) = 0.000% HA2 GLY 109 - QG2 THR 118 9.91 +/- 0.44 0.029% * 0.0171% (0.14 1.00 0.02 0.02) = 0.000% HA VAL 75 - QG2 THR 118 13.98 +/- 0.27 0.004% * 0.0846% (0.69 1.00 0.02 0.02) = 0.000% HA ALA 84 - QG2 THR 118 13.75 +/- 0.29 0.004% * 0.0308% (0.25 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - QG2 THR 118 18.66 +/- 0.30 0.001% * 0.0496% (0.40 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 3300 (3.89, 0.24, 20.84 ppm): 6 chemical-shift based assignments, quality = 0.718, support = 3.73, residual support = 35.3: O T HB THR 118 - QG2 THR 118 2.16 +/- 0.01 99.807% * 99.8099% (0.72 10.00 3.73 35.31) = 100.000% kept HA PHE 60 - QG2 THR 118 6.32 +/- 0.54 0.188% * 0.0218% (0.16 1.00 0.02 0.02) = 0.000% HA ILE 89 - QG2 THR 118 12.27 +/- 0.29 0.003% * 0.0512% (0.37 1.00 0.02 0.02) = 0.000% HB THR 39 - QG2 THR 118 13.57 +/- 0.41 0.002% * 0.0347% (0.25 1.00 0.02 0.02) = 0.000% HB3 SER 37 - QG2 THR 118 16.00 +/- 0.38 0.001% * 0.0512% (0.37 1.00 0.02 0.02) = 0.000% QB SER 13 - QG2 THR 118 19.34 +/- 1.33 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, 20.84 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 0.983, residual support = 2.7: HD2 HIS 122 - QG2 THR 118 3.03 +/- 0.31 99.573% * 96.4956% (0.90 0.98 2.70) = 99.994% kept HE22 GLN 116 - QG2 THR 118 8.61 +/- 0.62 0.220% * 1.9598% (0.89 0.02 0.02) = 0.004% QD PHE 45 - QG2 THR 118 8.71 +/- 0.20 0.204% * 0.7372% (0.34 0.02 0.02) = 0.002% HE22 GLN 17 - QG2 THR 118 17.59 +/- 0.94 0.003% * 0.8075% (0.37 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.19 A, kept. Peak 3302 (7.19, 0.24, 20.84 ppm): 4 chemical-shift based assignments, quality = 0.848, support = 3.22, residual support = 10.8: QD PHE 59 - QG2 THR 118 3.85 +/- 0.11 99.927% * 98.2307% (0.85 3.22 10.81) = 100.000% kept HE21 GLN 30 - QG2 THR 118 14.60 +/- 0.58 0.035% * 0.6217% (0.87 0.02 0.02) = 0.000% HD1 TRP 27 - QG2 THR 118 16.30 +/- 0.39 0.018% * 0.6094% (0.85 0.02 0.02) = 0.000% HH2 TRP 49 - QG2 THR 118 16.03 +/- 0.53 0.020% * 0.5381% (0.75 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 2 structures by 0.51 A, kept. Peak 3303 (0.25, 3.69, 66.88 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 4.88, residual support = 38.9: T QG2 THR 118 - HA ILE 119 3.28 +/- 0.16 100.000% *100.0000% (0.57 10.00 4.88 38.86) = 100.000% kept Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 3304 (1.49, 3.69, 66.88 ppm): 8 chemical-shift based assignments, quality = 0.512, support = 0.0198, residual support = 19.6: HD2 LYS+ 121 - HA ILE 119 5.26 +/- 1.04 40.341% * 12.4912% (0.61 0.02 0.93) = 49.614% kept QB ALA 120 - HA ILE 119 5.01 +/- 0.01 41.358% * 9.2332% (0.45 0.02 49.14) = 37.598% kept HG LEU 115 - HA ILE 119 7.06 +/- 0.78 7.131% * 9.2332% (0.45 0.02 9.51) = 6.483% kept QD LYS+ 66 - HA ILE 119 6.94 +/- 1.09 10.466% * 5.1353% (0.25 0.02 0.02) = 5.292% kept HB3 LEU 40 - HA ILE 119 11.31 +/- 0.74 0.347% * 14.1465% (0.69 0.02 0.02) = 0.484% HG2 LYS+ 65 - HA ILE 119 11.53 +/- 0.60 0.292% * 14.1465% (0.69 0.02 0.02) = 0.406% HB2 LYS+ 74 - HA ILE 119 15.71 +/- 1.05 0.051% * 19.8751% (0.97 0.02 0.02) = 0.100% QG2 THR 26 - HA ILE 119 18.91 +/- 0.50 0.015% * 15.7389% (0.76 0.02 0.02) = 0.023% Distance limit 3.73 A violated in 10 structures by 0.54 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 = 19.6: QD PHE 59 - HA ILE 119 4.62 +/- 0.26 99.952% * 25.6201% (0.95 0.02 19.58) = 99.953% kept HE21 GLN 30 - HA ILE 119 18.16 +/- 0.67 0.029% * 26.1376% (0.97 0.02 0.02) = 0.029% HH2 TRP 49 - HA ILE 119 21.47 +/- 0.63 0.011% * 22.6222% (0.84 0.02 0.02) = 0.009% HD1 TRP 27 - HA ILE 119 22.20 +/- 0.77 0.009% * 25.6201% (0.95 0.02 0.02) = 0.009% Distance limit 3.16 A violated in 20 structures by 1.46 A, eliminated. Peak unassigned. Peak 3306 (7.92, 3.69, 66.88 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 8.26, residual support = 251.7: O HN ILE 119 - HA ILE 119 2.81 +/- 0.02 99.997% * 99.3935% (0.98 8.26 251.73) = 100.000% kept HN CYS 21 - HA ILE 119 18.51 +/- 0.63 0.001% * 0.2050% (0.84 0.02 0.02) = 0.000% HN ILE 89 - HA ILE 119 19.73 +/- 0.48 0.001% * 0.2050% (0.84 0.02 0.02) = 0.000% HN SER 37 - HA ILE 119 20.84 +/- 0.60 0.001% * 0.1587% (0.65 0.02 0.02) = 0.000% HN LYS+ 33 - HA ILE 119 21.69 +/- 0.65 0.000% * 0.0379% (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 = 0.289, support = 4.52, residual support = 40.3: O HN ALA 120 - HA ILE 119 3.62 +/- 0.01 86.514% * 39.8090% (0.18 5.15 49.14) = 81.805% kept HN LEU 123 - HA ILE 119 5.07 +/- 0.41 13.101% * 58.4441% (0.80 1.65 0.30) = 18.187% kept HN ALA 124 - HA ILE 119 8.97 +/- 0.33 0.380% * 0.8647% (0.98 0.02 0.02) = 0.008% HE21 GLN 17 - HA ILE 119 18.40 +/- 1.25 0.006% * 0.8822% (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 = 2.46, residual support = 14.5: HA GLN 116 - HB ILE 119 2.67 +/- 0.27 99.991% * 96.4773% (0.84 2.46 14.54) = 100.000% kept HA VAL 70 - HB ILE 119 15.45 +/- 0.62 0.003% * 0.7830% (0.84 0.02 0.02) = 0.000% HA VAL 18 - HB ILE 119 15.65 +/- 0.67 0.003% * 0.4269% (0.46 0.02 0.02) = 0.000% HA1 GLY 16 - HB ILE 119 16.92 +/- 1.11 0.002% * 0.2504% (0.27 0.02 0.02) = 0.000% HB2 SER 37 - HB ILE 119 22.63 +/- 0.75 0.000% * 0.5249% (0.56 0.02 0.02) = 0.000% HA LYS+ 33 - HB ILE 119 25.38 +/- 0.68 0.000% * 0.5892% (0.63 0.02 0.02) = 0.000% HA GLU- 29 - HB ILE 119 27.72 +/- 0.72 0.000% * 0.4594% (0.49 0.02 0.02) = 0.000% HA SER 48 - HB ILE 119 22.90 +/- 0.61 0.000% * 0.1252% (0.13 0.02 0.02) = 0.000% HB2 SER 82 - HB ILE 119 28.01 +/- 1.07 0.000% * 0.3638% (0.39 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 3309 (7.44, 2.03, 38.31 ppm): 6 chemical-shift based assignments, quality = 0.526, support = 5.11, residual support = 49.1: HN ALA 120 - HB ILE 119 2.70 +/- 0.16 89.370% * 98.5731% (0.53 5.11 49.14) = 99.981% kept HE21 GLN 116 - HB ILE 119 4.20 +/- 0.82 10.075% * 0.1586% (0.22 0.02 14.54) = 0.018% HN LEU 123 - HB ILE 119 6.48 +/- 0.44 0.498% * 0.1963% (0.27 0.02 0.30) = 0.001% HN ALA 124 - HB ILE 119 10.02 +/- 0.49 0.036% * 0.5093% (0.69 0.02 0.02) = 0.000% HN ALA 57 - HB ILE 119 11.14 +/- 0.61 0.021% * 0.1259% (0.17 0.02 0.02) = 0.000% HE21 GLN 17 - HB ILE 119 19.82 +/- 1.54 0.001% * 0.4369% (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 = 251.7: O HN ILE 119 - HB ILE 119 2.19 +/- 0.14 100.000% * 99.3350% (0.85 7.53 251.73) = 100.000% kept HN CYS 21 - HB ILE 119 20.33 +/- 0.76 0.000% * 0.2247% (0.72 0.02 0.02) = 0.000% HN ILE 89 - HB ILE 119 20.91 +/- 0.49 0.000% * 0.2247% (0.72 0.02 0.02) = 0.000% HN SER 37 - HB ILE 119 23.74 +/- 0.64 0.000% * 0.1740% (0.56 0.02 0.02) = 0.000% HN LYS+ 33 - HB ILE 119 24.44 +/- 0.71 0.000% * 0.0415% (0.13 0.02 0.02) = 0.000% Distance limit 2.95 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 3.12 +/- 0.22 98.383% * 94.8976% (0.57 3.84 49.14) = 99.995% kept HA LYS+ 121 - QG2 ILE 119 6.45 +/- 0.14 1.313% * 0.1727% (0.20 0.02 0.93) = 0.002% HA LYS+ 65 - QG2 ILE 119 8.80 +/- 0.65 0.253% * 0.8254% (0.95 0.02 0.02) = 0.002% HA2 GLY 16 - QG2 ILE 119 13.21 +/- 0.85 0.021% * 0.7826% (0.90 0.02 0.02) = 0.000% HD2 PRO 52 - QG2 ILE 119 16.08 +/- 0.42 0.006% * 0.6669% (0.76 0.02 0.02) = 0.000% HB THR 94 - QG2 ILE 119 14.13 +/- 0.52 0.013% * 0.2176% (0.25 0.02 0.02) = 0.000% QB SER 85 - QG2 ILE 119 20.55 +/- 0.48 0.001% * 0.7826% (0.90 0.02 0.02) = 0.000% QB SER 48 - QG2 ILE 119 18.86 +/- 0.49 0.002% * 0.2977% (0.34 0.02 0.02) = 0.000% HA ALA 88 - QG2 ILE 119 20.39 +/- 0.47 0.001% * 0.4591% (0.53 0.02 0.02) = 0.000% HA GLN 32 - QG2 ILE 119 21.28 +/- 0.89 0.001% * 0.4940% (0.57 0.02 0.02) = 0.000% HA2 GLY 51 - QG2 ILE 119 17.15 +/- 0.51 0.004% * 0.1346% (0.15 0.02 0.02) = 0.000% HA SER 48 - QG2 ILE 119 19.59 +/- 0.51 0.002% * 0.2693% (0.31 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.02 A, kept. Peak 3312 (7.44, 0.96, 17.56 ppm): 6 chemical-shift based assignments, quality = 0.601, support = 5.69, residual support = 48.2: HN ALA 120 - QG2 ILE 119 2.89 +/- 0.30 76.306% * 81.7499% (0.61 5.75 49.14) = 98.041% kept HN LEU 123 - QG2 ILE 119 4.58 +/- 0.39 7.067% * 17.3438% (0.31 2.40 0.30) = 1.926% kept HE21 GLN 116 - QG2 ILE 119 4.01 +/- 0.81 16.074% * 0.1168% (0.25 0.02 14.54) = 0.030% HN ALA 124 - QG2 ILE 119 6.93 +/- 0.40 0.478% * 0.3751% (0.80 0.02 0.02) = 0.003% HN ALA 57 - QG2 ILE 119 9.71 +/- 0.51 0.070% * 0.0927% (0.20 0.02 0.02) = 0.000% HE21 GLN 17 - QG2 ILE 119 15.26 +/- 1.24 0.004% * 0.3217% (0.69 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 3313 (7.91, 0.96, 17.56 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 7.87, residual support = 251.7: HN ILE 119 - QG2 ILE 119 3.59 +/- 0.09 99.979% * 99.2737% (0.80 7.87 251.73) = 100.000% kept HN ILE 89 - QG2 ILE 119 18.49 +/- 0.48 0.005% * 0.3042% (0.97 0.02 0.02) = 0.000% HN SER 37 - QG2 ILE 119 19.11 +/- 0.82 0.005% * 0.3145% (1.00 0.02 0.02) = 0.000% HN CYS 21 - QG2 ILE 119 16.70 +/- 0.83 0.011% * 0.1075% (0.34 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 = 0.88, support = 2.05, residual support = 9.02: QD2 LEU 115 - HG12 ILE 119 3.03 +/- 1.03 72.477% * 84.9466% (0.90 2.13 9.51) = 94.896% kept QD1 LEU 63 - HG12 ILE 119 4.20 +/- 0.75 27.453% * 12.0612% (0.57 0.48 0.02) = 5.104% kept QD1 LEU 104 - HG12 ILE 119 10.77 +/- 0.60 0.048% * 0.8880% (1.00 0.02 0.02) = 0.001% QD1 LEU 73 - HG12 ILE 119 14.84 +/- 0.82 0.007% * 0.5027% (0.57 0.02 0.02) = 0.000% QG2 ILE 89 - HG12 ILE 119 13.33 +/- 0.64 0.012% * 0.1370% (0.15 0.02 0.02) = 0.000% QG1 VAL 83 - HG12 ILE 119 17.99 +/- 1.04 0.002% * 0.6448% (0.73 0.02 0.02) = 0.000% QD2 LEU 80 - HG12 ILE 119 19.32 +/- 0.90 0.001% * 0.8197% (0.92 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 3315 (0.60, 1.12, 30.83 ppm): 7 chemical-shift based assignments, quality = 0.87, support = 2.02, residual support = 8.74: QD2 LEU 115 - HG13 ILE 119 3.94 +/- 0.93 54.811% * 87.5607% (0.90 2.17 9.51) = 91.886% kept QD1 LEU 63 - HG13 ILE 119 4.02 +/- 0.86 45.052% * 9.4042% (0.57 0.37 0.02) = 8.112% kept QD1 LEU 104 - HG13 ILE 119 10.74 +/- 0.75 0.093% * 0.9007% (1.00 0.02 0.02) = 0.002% QD1 LEU 73 - HG13 ILE 119 14.39 +/- 0.90 0.016% * 0.5099% (0.57 0.02 0.02) = 0.000% QG2 ILE 89 - HG13 ILE 119 13.75 +/- 0.77 0.021% * 0.1390% (0.15 0.02 0.02) = 0.000% QG1 VAL 83 - HG13 ILE 119 18.00 +/- 1.22 0.004% * 0.6541% (0.73 0.02 0.02) = 0.000% QD2 LEU 80 - HG13 ILE 119 19.22 +/- 0.98 0.003% * 0.8315% (0.92 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.01 A, kept. Peak 3316 (0.17, 1.12, 30.83 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 0.02, residual support = 0.02: QG2 VAL 70 - HG13 ILE 119 9.26 +/- 0.82 100.000% *100.0000% (0.69 0.02 0.02) = 100.000% kept Distance limit 3.50 A violated in 20 structures by 5.75 A, eliminated. Peak unassigned. Peak 3317 (7.19, 1.12, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 2.9, residual support = 19.6: QD PHE 59 - HG13 ILE 119 3.16 +/- 0.54 99.992% * 98.0395% (0.95 2.90 19.58) = 100.000% kept HE21 GLN 30 - HG13 ILE 119 17.88 +/- 1.00 0.005% * 0.6889% (0.97 0.02 0.02) = 0.000% HH2 TRP 49 - HG13 ILE 119 19.98 +/- 0.69 0.002% * 0.5963% (0.84 0.02 0.02) = 0.000% HD1 TRP 27 - HG13 ILE 119 22.19 +/- 1.21 0.001% * 0.6753% (0.95 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.03 A, kept. Peak 3318 (7.91, 1.12, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 6.95, residual support = 251.7: HN ILE 119 - HG13 ILE 119 3.71 +/- 0.49 99.981% * 99.1785% (0.80 6.95 251.73) = 100.000% kept HN ILE 89 - HG13 ILE 119 19.47 +/- 0.92 0.006% * 0.3441% (0.97 0.02 0.02) = 0.000% HN CYS 21 - HG13 ILE 119 17.70 +/- 0.98 0.011% * 0.1216% (0.34 0.02 0.02) = 0.000% HN SER 37 - HG13 ILE 119 21.82 +/- 0.99 0.003% * 0.3558% (1.00 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.05 A, kept. Peak 3319 (7.20, 2.26, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 3.73, residual support = 19.6: QD PHE 59 - HG12 ILE 119 2.38 +/- 0.39 99.999% * 98.9646% (0.84 3.73 19.58) = 100.000% kept HE21 GLN 30 - HG12 ILE 119 18.66 +/- 1.07 0.001% * 0.3091% (0.49 0.02 0.02) = 0.000% HH2 TRP 49 - HG12 ILE 119 19.10 +/- 0.74 0.001% * 0.1960% (0.31 0.02 0.02) = 0.000% HD1 TRP 27 - HG12 ILE 119 22.32 +/- 1.07 0.000% * 0.5303% (0.84 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 3320 (7.91, 2.26, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 7.68, residual support = 251.7: HN ILE 119 - HG12 ILE 119 2.70 +/- 0.27 99.997% * 99.2565% (0.80 7.68 251.73) = 100.000% kept HN ILE 89 - HG12 ILE 119 18.88 +/- 0.69 0.001% * 0.3114% (0.97 0.02 0.02) = 0.000% HN CYS 21 - HG12 ILE 119 18.22 +/- 0.98 0.001% * 0.1101% (0.34 0.02 0.02) = 0.000% HN SER 37 - HG12 ILE 119 22.58 +/- 0.91 0.000% * 0.3220% (1.00 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 3321 (0.17, 1.02, 16.06 ppm): 1 chemical-shift based assignment, quality = 0.663, support = 0.02, residual support = 0.02: QG2 VAL 70 - QD1 ILE 119 8.96 +/- 0.56 100.000% *100.0000% (0.66 0.02 0.02) = 100.000% kept Distance limit 2.98 A violated in 20 structures by 5.98 A, eliminated. Peak unassigned. Peak 3322 (0.61, 1.02, 16.06 ppm): 7 chemical-shift based assignments, quality = 0.378, support = 4.3, residual support = 8.8: QD2 LEU 115 - QD1 ILE 119 2.03 +/- 0.56 89.622% * 55.3638% (0.40 1.00 4.58 9.51) = 92.555% kept T QD1 LEU 63 - QD1 ILE 119 4.07 +/- 0.71 10.364% * 38.5054% (0.15 10.00 0.85 0.02) = 7.444% kept T QD1 LEU 104 - QD1 ILE 119 10.27 +/- 0.65 0.008% * 4.0399% (0.66 10.00 0.02 0.02) = 0.001% T QD1 LEU 73 - QD1 ILE 119 12.83 +/- 0.56 0.002% * 0.9075% (0.15 10.00 0.02 0.02) = 0.000% QG2 ILE 89 - QD1 ILE 119 11.55 +/- 0.34 0.003% * 0.3330% (0.55 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - QD1 ILE 119 15.59 +/- 0.79 0.001% * 0.5868% (0.96 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - QD1 ILE 119 16.47 +/- 0.78 0.000% * 0.2637% (0.43 1.00 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.00 A, kept. Peak 3323 (4.03, 1.02, 16.06 ppm): 7 chemical-shift based assignments, quality = 0.508, support = 3.99, residual support = 14.5: T HA GLN 116 - QD1 ILE 119 2.98 +/- 0.36 99.913% * 99.4587% (0.51 10.00 3.99 14.54) = 100.000% kept HA1 GLY 16 - QD1 ILE 119 12.96 +/- 0.79 0.019% * 0.1514% (0.77 1.00 0.02 0.02) = 0.000% HA VAL 70 - QD1 ILE 119 12.70 +/- 0.62 0.024% * 0.0995% (0.51 1.00 0.02 0.02) = 0.000% HA VAL 18 - QD1 ILE 119 11.51 +/- 0.56 0.040% * 0.0256% (0.13 1.00 0.02 0.02) = 0.000% HB2 SER 37 - QD1 ILE 119 18.79 +/- 0.77 0.002% * 0.1886% (0.96 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QD1 ILE 119 20.67 +/- 0.68 0.001% * 0.0471% (0.24 1.00 0.02 0.02) = 0.000% HA GLU- 29 - QD1 ILE 119 22.21 +/- 0.66 0.001% * 0.0292% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.08 A, kept. Peak 3324 (6.72, 1.02, 16.06 ppm): 2 chemical-shift based assignments, quality = 0.845, support = 0.02, residual support = 0.02: T HZ PHE 72 - QD1 ILE 119 7.63 +/- 0.72 55.885% * 81.6578% (0.96 10.00 0.02 0.02) = 84.939% kept T QD PHE 72 - QD1 ILE 119 7.94 +/- 0.62 44.115% * 18.3422% (0.21 10.00 0.02 0.02) = 15.061% kept Distance limit 3.21 A violated in 20 structures by 3.68 A, eliminated. Peak unassigned. Peak 3325 (7.00, 1.02, 16.06 ppm): 3 chemical-shift based assignments, quality = 0.497, support = 0.0198, residual support = 0.0198: QD PHE 95 - QD1 ILE 119 5.39 +/- 0.32 76.716% * 23.3518% (0.47 0.02 0.02) = 72.340% kept QE PHE 72 - QD1 ILE 119 6.70 +/- 0.60 22.881% * 29.0981% (0.59 0.02 0.02) = 26.885% kept HN ALA 47 - QD1 ILE 119 12.98 +/- 0.47 0.404% * 47.5501% (0.96 0.02 0.02) = 0.775% Distance limit 3.26 A violated in 20 structures by 1.89 A, eliminated. Peak unassigned. Peak 3326 (7.23, 1.02, 16.06 ppm): 3 chemical-shift based assignments, quality = 0.834, support = 1.24, residual support = 11.1: HN HIS 122 - QD1 ILE 119 6.35 +/- 0.56 8.384% * 97.8700% (0.87 1.32 10.56) = 94.070% kept HN PHE 59 - QD1 ILE 119 3.90 +/- 0.41 91.600% * 0.5645% (0.33 0.02 19.58) = 5.928% kept HH2 TRP 87 - QD1 ILE 119 16.61 +/- 0.82 0.015% * 1.5655% (0.91 0.02 0.02) = 0.003% Distance limit 3.39 A violated in 2 structures by 0.40 A, kept. Peak 3327 (7.92, 1.02, 16.06 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 6.95, residual support = 251.7: HN ILE 119 - QD1 ILE 119 3.54 +/- 0.41 99.962% * 99.2793% (0.95 6.95 251.73) = 100.000% kept HN CYS 21 - QD1 ILE 119 15.26 +/- 0.65 0.019% * 0.2435% (0.81 0.02 0.02) = 0.000% HN ILE 89 - QD1 ILE 119 16.54 +/- 0.41 0.011% * 0.2435% (0.81 0.02 0.02) = 0.000% HN SER 37 - QD1 ILE 119 19.68 +/- 0.70 0.004% * 0.1886% (0.62 0.02 0.02) = 0.000% HN LYS+ 33 - QD1 ILE 119 19.74 +/- 0.70 0.004% * 0.0450% (0.15 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.14 A, kept. Peak 3328 (0.88, 3.95, 55.35 ppm): 7 chemical-shift based assignments, quality = 0.448, support = 5.31, residual support = 27.1: T QD1 LEU 123 - HA ALA 120 2.70 +/- 0.53 99.800% * 99.1996% (0.45 10.00 5.31 27.08) = 100.000% kept HB3 LEU 63 - HA ALA 120 9.81 +/- 1.04 0.101% * 0.2169% (0.98 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - HA ALA 120 9.96 +/- 0.83 0.064% * 0.1520% (0.69 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HA ALA 120 14.25 +/- 0.61 0.007% * 0.1772% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HA ALA 120 11.87 +/- 0.40 0.021% * 0.0388% (0.18 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HA ALA 120 16.08 +/- 0.19 0.003% * 0.1164% (0.53 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HA ALA 120 16.69 +/- 0.84 0.003% * 0.0992% (0.45 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 = 0.664, support = 4.06, residual support = 23.7: HN LEU 123 - HA ALA 120 3.01 +/- 0.25 39.894% * 83.4200% (0.80 4.19 27.08) = 78.189% kept O HN ALA 120 - HA ALA 120 2.79 +/- 0.04 59.506% * 15.5965% (0.18 3.59 11.73) = 21.804% kept HN ALA 124 - HA ALA 120 6.02 +/- 0.23 0.600% * 0.4869% (0.98 0.02 0.02) = 0.007% HE21 GLN 17 - HA ALA 120 21.28 +/- 1.19 0.000% * 0.4967% (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 = 6.41, residual support = 319.4: O HN LYS+ 121 - HA LYS+ 121 2.78 +/- 0.02 99.995% * 99.2864% (0.45 6.41 319.44) = 100.000% kept HZ2 TRP 49 - HA LYS+ 121 24.89 +/- 0.53 0.000% * 0.6532% (0.95 0.02 0.02) = 0.000% HN LYS+ 121 - HA LYS+ 65 14.55 +/- 0.37 0.005% * 0.0194% (0.03 0.02 0.02) = 0.000% HZ2 TRP 49 - HA LYS+ 65 24.05 +/- 0.48 0.000% * 0.0410% (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 = 0.87, support = 2.62, residual support = 7.7: HA THR 118 - HB2 LYS+ 121 2.22 +/- 0.42 98.359% * 42.6398% (0.87 2.61 7.85) = 97.843% kept HA ILE 119 - HB2 LYS+ 121 4.70 +/- 0.19 1.639% * 56.4083% (0.97 3.11 0.93) = 2.157% kept HA2 GLY 109 - HB2 LYS+ 121 15.45 +/- 0.44 0.002% * 0.2129% (0.57 0.02 0.02) = 0.000% HA ALA 84 - HB2 LYS+ 121 20.66 +/- 0.36 0.000% * 0.2874% (0.76 0.02 0.02) = 0.000% HA VAL 75 - HB2 LYS+ 121 20.91 +/- 0.41 0.000% * 0.1046% (0.28 0.02 0.02) = 0.000% HB2 TRP 49 - HB2 LYS+ 121 26.84 +/- 0.51 0.000% * 0.3471% (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 = 0.719, support = 1.79, residual support = 7.79: T HA THR 118 - HB3 LYS+ 121 3.35 +/- 0.31 96.213% * 84.5812% (0.72 10.00 1.80 7.85) = 99.302% kept HA ILE 119 - HB3 LYS+ 121 5.89 +/- 0.40 3.776% * 15.1442% (0.81 1.00 2.89 0.93) = 0.698% HA2 GLY 109 - HB3 LYS+ 121 16.34 +/- 0.60 0.007% * 0.0614% (0.47 1.00 0.02 0.02) = 0.000% HA ALA 84 - HB3 LYS+ 121 21.13 +/- 0.69 0.002% * 0.0829% (0.64 1.00 0.02 0.02) = 0.000% HA VAL 75 - HB3 LYS+ 121 21.50 +/- 0.92 0.002% * 0.0302% (0.23 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - HB3 LYS+ 121 27.92 +/- 0.39 0.000% * 0.1001% (0.77 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.05 A, kept. Peak 3334 (7.51, 1.52, 32.89 ppm): 2 chemical-shift based assignments, quality = 0.749, support = 6.42, residual support = 319.4: O HN LYS+ 121 - HB3 LYS+ 121 3.12 +/- 0.30 99.999% * 99.8697% (0.75 6.42 319.44) = 100.000% kept HZ2 TRP 49 - HB3 LYS+ 121 23.20 +/- 0.52 0.001% * 0.1303% (0.31 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.08 A, kept. Peak 3335 (7.23, 1.52, 32.89 ppm): 3 chemical-shift based assignments, quality = 0.749, support = 6.37, residual support = 52.9: HN HIS 122 - HB3 LYS+ 121 3.77 +/- 0.39 99.941% * 99.5515% (0.75 6.37 52.95) = 100.000% kept HN PHE 59 - HB3 LYS+ 121 13.71 +/- 0.50 0.047% * 0.1189% (0.28 0.02 0.02) = 0.000% HH2 TRP 87 - HB3 LYS+ 121 17.21 +/- 1.06 0.012% * 0.3296% (0.79 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.22 A, kept. Peak 3336 (7.21, 1.66, 32.89 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 7.6, residual support = 52.9: HN HIS 122 - HB2 LYS+ 121 3.22 +/- 0.23 99.436% * 99.2572% (0.41 7.60 52.95) = 99.999% kept QD PHE 59 - HB2 LYS+ 121 7.80 +/- 0.36 0.559% * 0.2168% (0.34 0.02 0.02) = 0.001% HH2 TRP 87 - HB2 LYS+ 121 17.30 +/- 0.86 0.005% * 0.3093% (0.49 0.02 0.02) = 0.000% HD1 TRP 27 - HB2 LYS+ 121 22.84 +/- 0.48 0.001% * 0.2168% (0.34 0.02 0.02) = 0.000% Distance limit 3.58 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 = 6.83, residual support = 319.4: O HN LYS+ 121 - HB2 LYS+ 121 2.10 +/- 0.26 100.000% * 99.7254% (0.92 6.83 319.44) = 100.000% kept HZ2 TRP 49 - HB2 LYS+ 121 22.16 +/- 0.65 0.000% * 0.2746% (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 = 0.386, support = 0.761, residual support = 1.74: QD2 LEU 67 - HB2 HIS 122 4.20 +/- 2.19 54.565% * 27.8697% (0.41 0.75 0.91) = 72.525% kept QD1 LEU 40 - HB2 HIS 122 4.17 +/- 0.98 41.943% * 8.6710% (0.20 0.48 0.02) = 17.344% kept QG2 ILE 119 - HB2 HIS 122 5.75 +/- 0.44 3.404% * 62.3919% (0.53 1.31 10.56) = 10.129% kept QD2 LEU 71 - HB2 HIS 122 11.12 +/- 0.65 0.056% * 0.4508% (0.25 0.02 0.02) = 0.001% QD1 ILE 103 - HB2 HIS 122 12.48 +/- 1.31 0.033% * 0.6166% (0.34 0.02 0.02) = 0.001% Distance limit 3.41 A violated in 0 structures by 0.03 A, kept. Peak 3341 (0.61, 3.45, 31.73 ppm): 7 chemical-shift based assignments, quality = 0.536, support = 0.0198, residual support = 0.0198: QD1 LEU 104 - HB2 HIS 122 6.68 +/- 0.83 36.757% * 20.0916% (0.69 0.02 0.02) = 69.612% kept QD1 LEU 63 - HB2 HIS 122 6.07 +/- 0.71 58.031% * 4.5130% (0.15 0.02 0.02) = 24.686% kept QD2 LEU 115 - HB2 HIS 122 9.61 +/- 0.80 4.326% * 12.0248% (0.41 0.02 0.02) = 4.903% kept QD1 LEU 73 - HB2 HIS 122 13.01 +/- 0.83 0.588% * 4.5130% (0.15 0.02 0.02) = 0.250% QG2 ILE 89 - HB2 HIS 122 16.12 +/- 0.65 0.159% * 16.5597% (0.57 0.02 0.02) = 0.249% QG1 VAL 83 - HB2 HIS 122 17.98 +/- 1.10 0.085% * 29.1845% (1.00 0.02 0.02) = 0.235% QD2 LEU 80 - HB2 HIS 122 19.55 +/- 1.07 0.052% * 13.1134% (0.45 0.02 0.02) = 0.064% Distance limit 3.95 A violated in 20 structures by 1.51 A, eliminated. Peak unassigned. Peak 3342 (6.83, 3.45, 31.73 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.49, residual support = 68.8: O HD2 HIS 122 - HB2 HIS 122 3.88 +/- 0.04 99.824% * 98.9882% (1.00 3.49 68.84) = 99.999% kept HE22 GLN 116 - HB2 HIS 122 12.01 +/- 0.89 0.132% * 0.5658% (1.00 0.02 0.02) = 0.001% QD PHE 45 - HB2 HIS 122 14.67 +/- 0.69 0.036% * 0.2128% (0.38 0.02 0.02) = 0.000% HE22 GLN 17 - HB2 HIS 122 18.61 +/- 0.77 0.009% * 0.2331% (0.41 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 3343 (7.21, 3.45, 31.73 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 5.28, residual support = 68.8: O HN HIS 122 - HB2 HIS 122 3.61 +/- 0.05 99.450% * 98.9340% (0.41 5.28 68.84) = 99.998% kept QD PHE 59 - HB2 HIS 122 8.74 +/- 0.51 0.538% * 0.3111% (0.34 0.02 0.02) = 0.002% HH2 TRP 87 - HB2 HIS 122 17.12 +/- 1.21 0.010% * 0.4439% (0.49 0.02 0.02) = 0.000% HD1 TRP 27 - HB2 HIS 122 21.37 +/- 0.98 0.002% * 0.3111% (0.34 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.01 A, kept. Peak 3344 (6.83, 2.76, 31.73 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.99, residual support = 68.8: O HD2 HIS 122 - HB3 HIS 122 2.80 +/- 0.05 99.954% * 99.1127% (1.00 3.99 68.84) = 100.000% kept HE22 GLN 116 - HB3 HIS 122 11.05 +/- 1.25 0.038% * 0.4962% (1.00 0.02 0.02) = 0.000% QD PHE 45 - HB3 HIS 122 14.00 +/- 0.71 0.007% * 0.1866% (0.38 0.02 0.02) = 0.000% HE22 GLN 17 - HB3 HIS 122 19.22 +/- 0.79 0.001% * 0.2045% (0.41 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 3345 (7.23, 2.76, 31.73 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 6.09, residual support = 68.8: O HN HIS 122 - HB3 HIS 122 2.63 +/- 0.18 99.985% * 99.5308% (0.90 6.09 68.84) = 100.000% kept HN PHE 59 - HB3 HIS 122 11.75 +/- 0.69 0.013% * 0.1243% (0.34 0.02 0.02) = 0.000% HH2 TRP 87 - HB3 HIS 122 16.77 +/- 1.48 0.002% * 0.3448% (0.95 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 3346 (0.94, 2.76, 31.73 ppm): 5 chemical-shift based assignments, quality = 0.291, support = 0.569, residual support = 1.94: T QD1 LEU 40 - HB3 HIS 122 4.62 +/- 1.14 40.803% * 56.6852% (0.20 10.00 0.47 0.02) = 65.232% kept QD2 LEU 67 - HB3 HIS 122 5.36 +/- 2.03 34.239% * 18.6859% (0.41 1.00 0.75 0.91) = 18.044% kept QG2 ILE 119 - HB3 HIS 122 5.02 +/- 1.00 24.793% * 23.9133% (0.53 1.00 0.75 10.56) = 16.722% kept QD1 ILE 103 - HB3 HIS 122 11.98 +/- 1.66 0.105% * 0.4134% (0.34 1.00 0.02 0.02) = 0.001% QD2 LEU 71 - HB3 HIS 122 11.88 +/- 0.60 0.061% * 0.3022% (0.25 1.00 0.02 0.02) = 0.001% Distance limit 3.48 A violated in 0 structures by 0.05 A, kept. Peak 3347 (3.95, 1.85, 26.16 ppm): 10 chemical-shift based assignments, quality = 0.681, support = 3.15, residual support = 27.1: HA ALA 120 - HG LEU 123 2.17 +/- 0.58 99.648% * 94.9070% (0.68 1.00 3.15 27.08) = 99.999% kept HA LYS+ 121 - HG LEU 123 6.49 +/- 0.34 0.288% * 0.4170% (0.47 1.00 0.02 2.40) = 0.001% HA LYS+ 65 - HG LEU 123 11.90 +/- 0.85 0.020% * 0.5071% (0.57 1.00 0.02 0.02) = 0.000% QB SER 117 - HG LEU 123 8.78 +/- 0.55 0.040% * 0.2071% (0.23 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG LEU 123 16.50 +/- 1.17 0.003% * 0.5445% (0.62 1.00 0.02 0.02) = 0.000% T HD2 PRO 52 - HG LEU 123 23.20 +/- 0.65 0.000% * 1.5139% (0.17 10.00 0.02 0.02) = 0.000% HB THR 94 - HG LEU 123 20.13 +/- 0.64 0.000% * 0.4640% (0.52 1.00 0.02 0.02) = 0.000% QB SER 48 - HG LEU 123 26.01 +/- 0.62 0.000% * 0.5266% (0.60 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HG LEU 123 24.52 +/- 0.71 0.000% * 0.3682% (0.42 1.00 0.02 0.02) = 0.000% QB SER 85 - HG LEU 123 27.11 +/- 0.66 0.000% * 0.5445% (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 = 5.51, residual support = 199.7: HN LEU 123 - HG LEU 123 3.57 +/- 0.08 99.996% * 99.5302% (0.36 5.51 199.69) = 100.000% kept HE21 GLN 17 - HG LEU 123 20.02 +/- 1.20 0.003% * 0.1358% (0.14 0.02 0.02) = 0.000% HZ2 TRP 49 - HG LEU 123 24.85 +/- 0.70 0.001% * 0.3340% (0.33 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.01 A, kept. Peak 3349 (3.95, 1.63, 43.16 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 3.15, residual support = 27.1: HA ALA 120 - HB3 LEU 123 3.29 +/- 0.54 97.500% * 96.2179% (0.99 3.15 27.08) = 99.989% kept HA LYS+ 121 - HB3 LEU 123 6.28 +/- 0.53 2.292% * 0.4228% (0.69 0.02 2.40) = 0.010% QB SER 117 - HB3 LEU 123 9.74 +/- 0.60 0.163% * 0.2100% (0.34 0.02 0.02) = 0.000% HA LYS+ 65 - HB3 LEU 123 13.03 +/- 1.00 0.036% * 0.5141% (0.84 0.02 0.02) = 0.000% HA2 GLY 16 - HB3 LEU 123 17.12 +/- 1.15 0.007% * 0.5520% (0.90 0.02 0.02) = 0.000% HB THR 94 - HB3 LEU 123 21.78 +/- 1.07 0.001% * 0.4704% (0.76 0.02 0.02) = 0.000% QB SER 48 - HB3 LEU 123 27.80 +/- 0.96 0.000% * 0.5339% (0.87 0.02 0.02) = 0.000% QB SER 85 - HB3 LEU 123 28.31 +/- 0.88 0.000% * 0.5520% (0.90 0.02 0.02) = 0.000% HA2 GLY 51 - HB3 LEU 123 26.69 +/- 1.05 0.000% * 0.3733% (0.61 0.02 0.02) = 0.000% HD2 PRO 52 - HB3 LEU 123 25.30 +/- 1.03 0.001% * 0.1535% (0.25 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.01 A, kept. Peak 3350 (7.46, 1.63, 43.16 ppm): 3 chemical-shift based assignments, quality = 0.797, support = 5.08, residual support = 118.1: O HN LEU 123 - HB3 LEU 123 3.30 +/- 0.54 37.516% * 67.7060% (0.98 5.51 199.69) = 55.860% kept HN ALA 124 - HB3 LEU 123 3.19 +/- 0.53 62.484% * 32.1219% (0.57 4.53 14.93) = 44.140% kept HE21 GLN 17 - HB3 LEU 123 21.13 +/- 1.37 0.000% * 0.1721% (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 = 3.15, residual support = 27.1: HA ALA 120 - HB2 LEU 123 2.26 +/- 0.61 98.996% * 88.7354% (0.99 1.00 3.15 27.08) = 99.958% kept T HA LYS+ 121 - HB2 LEU 123 5.14 +/- 0.77 0.893% * 3.8993% (0.69 10.00 0.02 2.40) = 0.040% T HA LYS+ 65 - HB2 LEU 123 13.24 +/- 1.09 0.049% * 4.7414% (0.84 10.00 0.02 0.02) = 0.003% QB SER 117 - HB2 LEU 123 8.70 +/- 0.52 0.057% * 0.1936% (0.34 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 LEU 123 17.48 +/- 1.22 0.005% * 0.5091% (0.90 1.00 0.02 0.02) = 0.000% HB THR 94 - HB2 LEU 123 20.83 +/- 0.58 0.001% * 0.4338% (0.76 1.00 0.02 0.02) = 0.000% QB SER 48 - HB2 LEU 123 27.19 +/- 0.74 0.000% * 0.4924% (0.87 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 LEU 123 26.04 +/- 0.81 0.000% * 0.3443% (0.61 1.00 0.02 0.02) = 0.000% QB SER 85 - HB2 LEU 123 27.46 +/- 0.48 0.000% * 0.5091% (0.90 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 LEU 123 24.54 +/- 0.75 0.000% * 0.1415% (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 = 0.963, support = 5.79, residual support = 191.9: O HN LEU 123 - HB2 LEU 123 2.42 +/- 0.39 91.100% * 68.6855% (0.98 5.84 199.69) = 95.758% kept HN ALA 124 - HB2 LEU 123 4.05 +/- 0.26 8.899% * 31.1497% (0.57 4.59 14.93) = 4.242% kept HE21 GLN 17 - HB2 LEU 123 21.25 +/- 1.52 0.000% * 0.1647% (0.69 0.02 0.02) = 0.000% Distance limit 3.11 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 = 5.31, residual support = 27.1: T HA ALA 120 - QD1 LEU 123 2.70 +/- 0.53 97.417% * 98.4994% (0.57 10.00 5.31 27.08) = 99.999% kept HA LYS+ 121 - QD1 LEU 123 5.43 +/- 0.14 2.385% * 0.0344% (0.20 1.00 0.02 2.40) = 0.001% HA LYS+ 65 - QD1 LEU 123 8.68 +/- 0.72 0.169% * 0.1646% (0.95 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QD1 LEU 123 12.40 +/- 0.99 0.020% * 0.1560% (0.90 1.00 0.02 0.02) = 0.000% T HA SER 48 - QD1 LEU 123 21.93 +/- 0.47 0.001% * 0.5370% (0.31 10.00 0.02 0.02) = 0.000% HD2 PRO 52 - QD1 LEU 123 18.87 +/- 0.48 0.001% * 0.1330% (0.76 1.00 0.02 0.02) = 0.000% HB THR 94 - QD1 LEU 123 15.98 +/- 0.48 0.004% * 0.0434% (0.25 1.00 0.02 0.02) = 0.000% HA GLN 32 - QD1 LEU 123 20.47 +/- 1.23 0.001% * 0.0985% (0.57 1.00 0.02 0.02) = 0.000% QB SER 85 - QD1 LEU 123 21.73 +/- 0.58 0.001% * 0.1560% (0.90 1.00 0.02 0.02) = 0.000% HA ALA 88 - QD1 LEU 123 21.89 +/- 0.54 0.001% * 0.0915% (0.53 1.00 0.02 0.02) = 0.000% QB SER 48 - QD1 LEU 123 20.97 +/- 0.49 0.001% * 0.0593% (0.34 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD1 LEU 123 20.07 +/- 0.60 0.001% * 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, 20.20 ppm): 3 chemical-shift based assignments, quality = 0.584, support = 1.93, residual support = 9.69: O HN ALA 124 - QB ALA 124 2.36 +/- 0.36 98.201% * 28.6194% (0.57 1.89 9.45) = 95.652% kept HN LEU 123 - QB ALA 124 5.35 +/- 0.46 1.799% * 71.0138% (0.98 2.71 14.93) = 4.348% kept HE21 GLN 17 - QB ALA 124 18.75 +/- 1.22 0.000% * 0.3668% (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 = 1.91, residual support = 9.57: O HN ALA 124 - HA ALA 124 2.67 +/- 0.30 98.156% * 45.6964% (0.98 1.89 9.45) = 97.916% kept HN LEU 123 - HA ALA 124 5.61 +/- 0.45 1.782% * 53.5563% (0.80 2.72 14.93) = 2.084% kept HN ALA 120 - HA ALA 124 9.85 +/- 0.56 0.056% * 0.0863% (0.18 0.02 0.02) = 0.000% HE21 GLN 17 - HA ALA 124 22.52 +/- 1.28 0.000% * 0.4925% (1.00 0.02 0.02) = 0.000% HE21 GLN 17 - HA ALA 34 16.30 +/- 1.62 0.003% * 0.0570% (0.12 0.02 0.02) = 0.000% HN LEU 123 - HA ALA 34 18.29 +/- 0.85 0.001% * 0.0457% (0.09 0.02 0.02) = 0.000% HN ALA 124 - HA ALA 34 19.22 +/- 1.28 0.001% * 0.0559% (0.11 0.02 0.02) = 0.000% HN ALA 120 - HA ALA 34 21.04 +/- 0.55 0.000% * 0.0100% (0.02 0.02 0.02) = 0.000% Distance limit 3.75 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 = 0.941, support = 4.81, residual support = 55.1: O HN ALA 124 - HA LEU 123 2.28 +/- 0.03 79.416% * 47.9749% (0.98 4.50 14.93) = 78.234% kept O HN LEU 123 - HA LEU 123 2.87 +/- 0.06 20.476% * 51.7695% (0.80 5.94 199.69) = 21.766% kept HN ALA 120 - HA LEU 123 6.89 +/- 0.20 0.108% * 0.0381% (0.18 0.02 27.08) = 0.000% HE21 GLN 17 - HA LEU 123 19.41 +/- 1.06 0.000% * 0.2175% (1.00 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 3357 (9.01, 4.38, 55.67 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 0.02, residual support = 0.02: HN VAL 41 - HA LEU 123 13.90 +/- 1.22 100.000% *100.0000% (0.57 0.02 0.02) = 100.000% kept Distance limit 3.18 A violated in 20 structures by 10.72 A, eliminated. Peak unassigned. Peak 3358 (8.63, 4.60, 54.68 ppm): 5 chemical-shift based assignments, quality = 0.687, support = 5.98, residual support = 22.6: O HN ILE 103 - HA LYS+ 102 2.24 +/- 0.09 99.999% * 99.1185% (0.69 5.98 22.61) = 100.000% kept HN GLN 90 - HA LYS+ 102 19.23 +/- 0.58 0.000% * 0.4190% (0.87 0.02 0.02) = 0.000% HN SER 82 - HA LYS+ 102 20.11 +/- 0.77 0.000% * 0.3318% (0.69 0.02 0.02) = 0.000% HN GLY 109 - HA LYS+ 102 19.54 +/- 0.30 0.000% * 0.0654% (0.14 0.02 0.02) = 0.000% HN GLY 16 - HA LYS+ 102 21.30 +/- 0.75 0.000% * 0.0654% (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 2.21 +/- 0.04 100.000% *100.0000% (0.73 3.16 14.16) = 100.000% kept Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 3360 (8.08, 1.41, 40.36 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 6.44, residual support = 83.0: O HN LEU 80 - HB2 LEU 80 3.38 +/- 0.55 99.940% * 99.3233% (1.00 6.44 83.00) = 100.000% kept HN ALA 34 - HB2 LEU 80 15.48 +/- 0.52 0.015% * 0.2984% (0.97 0.02 0.02) = 0.000% HN GLN 32 - HB2 LEU 80 13.25 +/- 0.42 0.037% * 0.0860% (0.28 0.02 0.02) = 0.000% HN CYS 53 - HB2 LEU 80 17.55 +/- 1.16 0.008% * 0.2924% (0.95 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.12 A, kept. Peak 3361 (8.08, 1.34, 40.36 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 6.4, residual support = 83.0: O HN LEU 80 - HB3 LEU 80 2.72 +/- 0.32 99.986% * 99.3193% (1.00 6.40 83.00) = 100.000% kept HN ALA 34 - HB3 LEU 80 15.61 +/- 0.46 0.003% * 0.3001% (0.97 0.02 0.02) = 0.000% HN GLN 32 - HB3 LEU 80 13.52 +/- 0.33 0.008% * 0.0865% (0.28 0.02 0.02) = 0.000% HN CYS 53 - HB3 LEU 80 17.13 +/- 0.93 0.002% * 0.2941% (0.95 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.01 A, kept. Peak 3362 (4.81, 1.34, 40.36 ppm): 5 chemical-shift based assignments, quality = 0.979, support = 5.06, residual support = 81.5: O HA LEU 80 - HB3 LEU 80 2.83 +/- 0.22 92.301% * 79.0502% (0.98 5.14 83.00) = 98.048% kept HA THR 23 - HB3 LEU 80 4.89 +/- 1.00 7.156% * 20.2744% (0.90 1.44 7.33) = 1.950% kept HB THR 23 - HB3 LEU 80 7.24 +/- 0.95 0.355% * 0.2817% (0.90 0.02 7.33) = 0.001% HA ASP- 78 - HB3 LEU 80 8.23 +/- 0.34 0.187% * 0.1905% (0.61 0.02 1.27) = 0.000% HA ASP- 105 - HB3 LEU 80 20.57 +/- 1.03 0.001% * 0.2032% (0.65 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 3363 (1.34, 1.34, 40.36 ppm): 1 diagonal assignment: * HB3 LEU 80 - HB3 LEU 80 (1.00) kept Peak 3364 (0.58, 1.34, 40.36 ppm): 9 chemical-shift based assignments, quality = 0.46, support = 4.13, residual support = 83.0: O QD2 LEU 80 - HB3 LEU 80 2.72 +/- 0.42 47.529% * 63.4708% (0.57 1.00 3.90 83.00) = 75.390% kept O QD1 LEU 80 - HB3 LEU 80 2.68 +/- 0.45 52.399% * 18.7887% (0.14 1.00 4.83 83.00) = 24.603% kept T QD1 LEU 73 - HB3 LEU 80 8.26 +/- 0.36 0.048% * 5.3047% (0.92 10.00 0.02 0.02) = 0.006% T QD1 LEU 63 - HB3 LEU 80 14.35 +/- 0.95 0.002% * 5.3047% (0.92 10.00 0.02 0.02) = 0.000% T QD2 LEU 63 - HB3 LEU 80 16.28 +/- 1.19 0.001% * 4.6014% (0.80 10.00 0.02 0.02) = 0.000% QG2 VAL 41 - HB3 LEU 80 10.79 +/- 0.55 0.010% * 0.1433% (0.25 1.00 0.02 0.02) = 0.000% QD2 LEU 98 - HB3 LEU 80 10.93 +/- 0.90 0.010% * 0.0778% (0.14 1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HB3 LEU 80 18.54 +/- 1.06 0.000% * 1.9602% (0.34 10.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 LEU 80 19.18 +/- 1.07 0.000% * 0.3485% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 3365 (4.81, 1.44, 26.98 ppm): 20 chemical-shift based assignments, quality = 0.631, support = 4.7, residual support = 78.8: O HA LEU 80 - HG LEU 80 3.51 +/- 0.30 78.514% * 78.3081% (0.63 4.90 83.00) = 94.481% kept HA THR 23 - HG LEU 80 4.76 +/- 0.71 18.830% * 19.0362% (0.58 1.30 7.33) = 5.508% kept HB THR 23 - HG LEU 80 6.67 +/- 0.75 2.119% * 0.2923% (0.58 0.02 7.33) = 0.010% HA ASP- 78 - HG LEU 80 9.82 +/- 0.58 0.194% * 0.1977% (0.39 0.02 1.27) = 0.001% HA ASP- 105 - HG LEU 40 10.55 +/- 0.31 0.113% * 0.1586% (0.31 0.02 0.02) = 0.000% HB THR 23 - HG LEU 73 12.33 +/- 0.89 0.055% * 0.1160% (0.23 0.02 0.02) = 0.000% HA THR 23 - HG LEU 73 12.35 +/- 0.80 0.053% * 0.1160% (0.23 0.02 0.02) = 0.000% HA LEU 80 - HG LEU 73 13.50 +/- 0.86 0.028% * 0.1268% (0.25 0.02 0.02) = 0.000% HB THR 23 - HG12 ILE 19 13.03 +/- 0.59 0.034% * 0.0995% (0.20 0.02 0.02) = 0.000% HA THR 23 - HG12 ILE 19 13.66 +/- 0.32 0.025% * 0.0995% (0.20 0.02 0.02) = 0.000% HA LEU 80 - HG12 ILE 19 16.34 +/- 0.72 0.008% * 0.1087% (0.22 0.02 0.02) = 0.000% HA ASP- 105 - HG LEU 73 16.11 +/- 0.71 0.009% * 0.0837% (0.17 0.02 0.02) = 0.000% HA ASP- 105 - HG LEU 80 20.17 +/- 1.05 0.003% * 0.2108% (0.42 0.02 0.02) = 0.000% HA LEU 80 - HG LEU 40 21.37 +/- 1.53 0.002% * 0.2403% (0.48 0.02 0.02) = 0.000% HA ASP- 78 - HG LEU 73 17.80 +/- 0.41 0.005% * 0.0784% (0.16 0.02 0.02) = 0.000% HA THR 23 - HG LEU 40 21.36 +/- 1.17 0.002% * 0.2199% (0.44 0.02 0.02) = 0.000% HB THR 23 - HG LEU 40 21.54 +/- 1.23 0.002% * 0.2199% (0.44 0.02 0.02) = 0.000% HA ASP- 78 - HG12 ILE 19 19.60 +/- 0.36 0.003% * 0.0673% (0.13 0.02 0.02) = 0.000% HA ASP- 105 - HG12 ILE 19 21.79 +/- 0.92 0.002% * 0.0717% (0.14 0.02 0.02) = 0.000% HA ASP- 78 - HG LEU 40 24.88 +/- 1.16 0.001% * 0.1487% (0.30 0.02 0.02) = 0.000% Distance limit 3.83 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 = 0.198, support = 5.36, residual support = 151.4: HN LEU 73 - HG LEU 73 3.09 +/- 0.39 59.900% * 42.9953% (0.20 5.62 165.20) = 84.665% kept HN VAL 42 - HG LEU 40 5.23 +/- 1.30 6.170% * 34.4595% (0.37 2.37 1.45) = 6.990% kept HN ILE 19 - HG12 ILE 19 3.63 +/- 0.48 23.276% * 8.4574% (0.03 6.38 176.06) = 6.471% kept HN VAL 42 - HG LEU 73 4.77 +/- 0.71 4.914% * 11.5464% (0.20 1.51 2.18) = 1.865% kept HN ILE 19 - HG LEU 73 4.89 +/- 0.61 5.188% * 0.0309% (0.04 0.02 4.46) = 0.005% HN LEU 73 - HG LEU 40 8.97 +/- 1.31 0.128% * 0.2903% (0.37 0.02 0.02) = 0.001% HN LEU 73 - HG12 ILE 19 7.47 +/- 0.77 0.280% * 0.1313% (0.17 0.02 4.46) = 0.001% HN LEU 73 - HG LEU 80 11.21 +/- 0.94 0.026% * 0.3858% (0.49 0.02 0.02) = 0.000% HN VAL 42 - HG12 ILE 19 9.80 +/- 0.94 0.054% * 0.1313% (0.17 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 40 11.63 +/- 0.27 0.019% * 0.3172% (0.41 0.02 0.02) = 0.000% HN VAL 42 - HG LEU 80 13.75 +/- 0.98 0.008% * 0.3858% (0.49 0.02 0.02) = 0.000% HN ILE 19 - HG LEU 40 11.73 +/- 1.31 0.022% * 0.0586% (0.08 0.02 0.02) = 0.000% HN ILE 19 - HG LEU 80 12.70 +/- 0.97 0.012% * 0.0779% (0.10 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 73 16.05 +/- 0.67 0.003% * 0.1673% (0.21 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 80 19.35 +/- 1.06 0.001% * 0.4216% (0.54 0.02 0.02) = 0.000% HN LYS+ 106 - HG12 ILE 19 21.55 +/- 0.91 0.000% * 0.1435% (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 = 5.88, residual support = 174.7: O T HA LYS+ 99 - HB3 LYS+ 99 2.84 +/- 0.25 94.018% * 97.7927% (0.76 10.00 5.88 174.75) = 99.995% kept HA LEU 40 - HB3 LYS+ 99 4.56 +/- 0.40 5.899% * 0.0828% (0.65 1.00 0.02 15.40) = 0.005% HA ASN 35 - HB3 LYS+ 99 9.74 +/- 0.50 0.070% * 0.1148% (0.90 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB3 LYS+ 99 13.25 +/- 1.17 0.010% * 0.1254% (0.98 1.00 0.02 0.02) = 0.000% T HA ILE 56 - HB3 LYS+ 99 20.34 +/- 0.87 0.001% * 1.1812% (0.92 10.00 0.02 0.02) = 0.000% T HA ASP- 113 - HB3 LYS+ 99 20.87 +/- 0.64 0.001% * 0.5261% (0.41 10.00 0.02 0.02) = 0.000% HA GLU- 15 - HB3 LYS+ 99 18.38 +/- 0.92 0.001% * 0.0574% (0.45 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB3 LYS+ 99 20.93 +/- 0.98 0.001% * 0.0623% (0.49 1.00 0.02 0.02) = 0.000% HA SER 13 - HB3 LYS+ 99 23.67 +/- 1.81 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 = 174.7: O HN LYS+ 99 - HB3 LYS+ 99 2.90 +/- 0.15 98.411% * 97.2901% (0.31 3.76 174.75) = 99.993% kept HE1 HIS 122 - HB3 LYS+ 99 10.41 +/- 4.07 1.561% * 0.4186% (0.25 0.02 0.02) = 0.007% HN ASN 35 - HB3 LYS+ 99 11.53 +/- 0.39 0.027% * 1.4022% (0.84 0.02 0.02) = 0.000% HN ALA 12 - HB3 LYS+ 99 25.22 +/- 2.99 0.000% * 0.6301% (0.38 0.02 0.02) = 0.000% HN GLU- 14 - HB3 LYS+ 99 22.31 +/- 1.50 0.001% * 0.2590% (0.15 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 = 1.77, residual support = 18.9: T QD1 LEU 104 - HB3 LYS+ 99 2.29 +/- 0.36 99.993% * 97.4163% (0.41 10.00 1.77 18.87) = 100.000% kept T QG2 ILE 89 - HB3 LYS+ 99 15.75 +/- 0.48 0.002% * 2.2385% (0.84 10.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB3 LYS+ 99 15.09 +/- 0.81 0.002% * 0.2325% (0.87 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 LYS+ 99 15.18 +/- 0.66 0.002% * 0.0530% (0.20 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LYS+ 99 17.54 +/- 0.83 0.001% * 0.0597% (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 = 2.09, residual support = 15.4: T QD2 LEU 40 - HB3 LYS+ 99 2.97 +/- 0.70 98.494% * 99.6071% (0.76 10.00 2.09 15.40) = 99.999% kept QG2 ILE 103 - HB3 LYS+ 99 6.91 +/- 0.24 1.153% * 0.0791% (0.61 1.00 0.02 0.02) = 0.001% QD1 LEU 67 - HB3 LYS+ 99 9.17 +/- 1.82 0.333% * 0.0946% (0.73 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - HB3 LYS+ 99 13.74 +/- 1.00 0.015% * 0.0325% (0.25 1.00 0.02 0.02) = 0.000% HB VAL 75 - HB3 LYS+ 99 17.50 +/- 0.73 0.004% * 0.1233% (0.95 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB3 LYS+ 99 19.49 +/- 1.18 0.002% * 0.0634% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.03 A, kept. Peak 3377 (1.32, 1.72, 37.34 ppm): 10 chemical-shift based assignments, quality = 0.965, support = 5.55, residual support = 174.7: O HG2 LYS+ 99 - HB3 LYS+ 99 2.52 +/- 0.18 99.951% * 98.0784% (0.97 5.55 174.75) = 100.000% kept HG2 LYS+ 38 - HB3 LYS+ 99 10.36 +/- 0.77 0.023% * 0.3654% (1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HB3 LYS+ 99 13.80 +/- 0.65 0.005% * 0.2516% (0.69 0.02 0.02) = 0.000% HB2 LEU 63 - HB3 LYS+ 99 13.54 +/- 0.96 0.006% * 0.1506% (0.41 0.02 0.02) = 0.000% QB ALA 124 - HB3 LYS+ 99 12.16 +/- 1.06 0.011% * 0.0725% (0.20 0.02 0.02) = 0.000% QB ALA 88 - HB3 LYS+ 99 16.60 +/- 0.41 0.001% * 0.3177% (0.87 0.02 0.02) = 0.000% HB3 ASP- 44 - HB3 LYS+ 99 15.92 +/- 0.89 0.002% * 0.1130% (0.31 0.02 0.02) = 0.000% QG2 THR 77 - HB3 LYS+ 99 18.37 +/- 0.53 0.001% * 0.1783% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB3 LYS+ 99 20.94 +/- 0.71 0.000% * 0.2799% (0.76 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 LYS+ 99 21.23 +/- 0.77 0.000% * 0.1927% (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 = 174.7: O T HB2 LYS+ 99 - HA LYS+ 99 2.71 +/- 0.23 99.973% * 99.7492% (0.99 10.00 7.00 174.75) = 100.000% kept HB VAL 43 - HA LYS+ 99 10.97 +/- 0.20 0.025% * 0.0952% (0.95 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HA LYS+ 99 18.29 +/- 0.60 0.001% * 0.0570% (0.57 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - HA LYS+ 99 23.54 +/- 0.46 0.000% * 0.0986% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.01 A, kept. Peak 3379 (1.72, 1.24, 26.01 ppm): 18 chemical-shift based assignments, quality = 0.425, support = 5.22, residual support = 185.8: O T QD LYS+ 99 - HG3 LYS+ 99 2.44 +/- 0.14 56.250% * 35.6055% (0.34 10.00 5.27 174.75) = 59.013% kept O T HB ILE 89 - HG12 ILE 89 2.78 +/- 0.13 26.894% * 35.3591% (0.34 10.00 5.18 214.17) = 28.020% kept O HB3 LYS+ 99 - HG3 LYS+ 99 3.00 +/- 0.12 16.749% * 26.2756% (0.99 1.00 5.08 174.75) = 12.967% kept T QD LYS+ 106 - HG12 ILE 89 8.03 +/- 1.11 0.064% * 0.1307% (0.13 10.00 0.02 0.02) = 0.000% T QD LYS+ 106 - HG3 LYS+ 99 12.29 +/- 0.64 0.004% * 0.3222% (0.31 10.00 0.02 0.02) = 0.000% T QD LYS+ 99 - HG3 LYS+ 38 9.79 +/- 0.70 0.015% * 0.0372% (0.04 10.00 0.02 0.02) = 0.000% T QG1 ILE 56 - HG3 LYS+ 99 17.63 +/- 0.84 0.000% * 0.9874% (0.95 10.00 0.02 0.02) = 0.000% QG1 ILE 56 - HG12 ILE 89 11.66 +/- 0.33 0.005% * 0.0400% (0.38 1.00 0.02 0.02) = 0.000% T HB ILE 89 - HG3 LYS+ 99 20.74 +/- 0.41 0.000% * 0.8719% (0.84 10.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG3 LYS+ 38 10.48 +/- 0.86 0.011% * 0.0108% (0.10 1.00 0.02 0.02) = 0.000% T QD LYS+ 99 - HG12 ILE 89 17.39 +/- 0.33 0.000% * 0.1444% (0.14 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG12 ILE 89 11.85 +/- 0.39 0.004% * 0.0074% (0.07 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG3 LYS+ 99 14.31 +/- 0.97 0.002% * 0.0183% (0.18 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG12 ILE 89 17.51 +/- 0.49 0.000% * 0.0420% (0.40 1.00 0.02 0.02) = 0.000% T QD LYS+ 106 - HG3 LYS+ 38 18.02 +/- 1.19 0.000% * 0.0336% (0.03 10.00 0.02 0.02) = 0.000% T QG1 ILE 56 - HG3 LYS+ 38 24.18 +/- 0.63 0.000% * 0.1030% (0.10 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG3 LYS+ 38 16.77 +/- 0.60 0.001% * 0.0019% (0.02 1.00 0.02 0.02) = 0.000% HB ILE 89 - HG3 LYS+ 38 24.77 +/- 0.80 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 = 174.7: O T HB2 LYS+ 99 - HG3 LYS+ 99 2.56 +/- 0.17 99.732% * 97.9462% (0.99 10.00 6.44 174.75) = 99.999% kept T HB VAL 43 - HG12 ILE 89 7.27 +/- 0.32 0.214% * 0.3791% (0.38 10.00 0.02 0.02) = 0.001% T HB VAL 43 - HG3 LYS+ 99 13.17 +/- 0.66 0.007% * 0.9348% (0.95 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 99 - HG3 LYS+ 38 10.75 +/- 0.87 0.020% * 0.1022% (0.10 10.00 0.02 0.02) = 0.000% QD LYS+ 81 - HG12 ILE 89 10.54 +/- 0.50 0.024% * 0.0393% (0.40 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 99 - HG12 ILE 89 17.24 +/- 0.32 0.001% * 0.3972% (0.40 10.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 99 19.13 +/- 1.44 0.001% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - HG3 LYS+ 99 25.64 +/- 0.62 0.000% * 0.0969% (0.98 1.00 0.02 0.02) = 0.000% HB VAL 43 - HG3 LYS+ 38 17.70 +/- 0.65 0.001% * 0.0098% (0.10 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG12 ILE 89 22.33 +/- 0.40 0.000% * 0.0227% (0.23 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 38 21.85 +/- 1.00 0.000% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - HG3 LYS+ 38 27.63 +/- 0.59 0.000% * 0.0101% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.02 A, kept. Peak 3381 (4.01, 2.50, 34.75 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.24, residual support = 114.8: * O HA GLN 116 - HG3 GLN 116 3.54 +/- 0.10 99.991% * 98.1922% (1.00 5.24 114.79) = 100.000% kept HA VAL 70 - HG3 GLN 116 21.43 +/- 0.53 0.002% * 0.3750% (1.00 0.02 0.02) = 0.000% HA VAL 18 - HG3 GLN 116 20.51 +/- 0.73 0.003% * 0.2576% (0.69 0.02 0.02) = 0.000% HA1 GLY 16 - HG3 GLN 116 21.93 +/- 1.19 0.002% * 0.0742% (0.20 0.02 0.02) = 0.000% HA SER 48 - HG3 GLN 116 23.60 +/- 0.61 0.001% * 0.0935% (0.25 0.02 0.02) = 0.000% HA LYS+ 33 - HG3 GLN 116 31.13 +/- 0.58 0.000% * 0.3253% (0.87 0.02 0.02) = 0.000% HB2 SER 37 - HG3 GLN 116 28.63 +/- 0.66 0.000% * 0.1825% (0.49 0.02 0.02) = 0.000% HB2 SER 82 - HG3 GLN 116 31.26 +/- 0.82 0.000% * 0.2274% (0.61 0.02 0.02) = 0.000% HA GLU- 29 - HG3 GLN 116 32.90 +/- 0.59 0.000% * 0.2723% (0.73 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 3382 (2.37, 2.50, 34.75 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 5.76, residual support = 114.8: O HB2 GLN 116 - HG3 GLN 116 2.33 +/- 0.04 99.980% * 98.8834% (0.98 5.76 114.79) = 100.000% kept HB2 PRO 58 - HG3 GLN 116 10.32 +/- 0.98 0.019% * 0.1570% (0.45 0.02 0.02) = 0.000% HB3 PHE 97 - HG3 GLN 116 16.02 +/- 0.29 0.001% * 0.3140% (0.90 0.02 0.02) = 0.000% HB2 GLU- 100 - HG3 GLN 116 26.09 +/- 0.33 0.000% * 0.3501% (1.00 0.02 0.02) = 0.000% QG GLU- 79 - HG3 GLN 116 26.76 +/- 0.64 0.000% * 0.1982% (0.57 0.02 0.02) = 0.000% QG GLN 32 - HG3 GLN 116 29.64 +/- 0.61 0.000% * 0.0973% (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 = 6.8, residual support = 104.2: QD2 LEU 115 - HG3 GLN 116 3.64 +/- 0.30 99.344% * 98.7672% (0.97 6.80 104.20) = 99.999% kept QD1 LEU 63 - HG3 GLN 116 10.02 +/- 0.61 0.259% * 0.2068% (0.69 0.02 0.02) = 0.001% QD2 LEU 63 - HG3 GLN 116 9.65 +/- 0.96 0.373% * 0.0464% (0.15 0.02 0.02) = 0.000% QD1 LEU 104 - HG3 GLN 116 15.57 +/- 0.37 0.018% * 0.2951% (0.98 0.02 0.02) = 0.000% QD1 LEU 73 - HG3 GLN 116 20.60 +/- 0.51 0.003% * 0.2068% (0.69 0.02 0.02) = 0.000% QD2 LEU 80 - HG3 GLN 116 24.22 +/- 0.81 0.001% * 0.2951% (0.98 0.02 0.02) = 0.000% QG1 VAL 83 - HG3 GLN 116 22.97 +/- 0.90 0.002% * 0.1826% (0.61 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.08 A, kept. Peak 3384 (2.55, 2.50, 34.75 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 5.48, residual support = 114.8: O HG2 GLN 116 - HG3 GLN 116 1.75 +/- 0.00 99.999% * 98.9231% (0.98 1.00 5.48 114.79) = 100.000% kept HB3 PHE 95 - HG3 GLN 116 12.91 +/- 0.40 0.001% * 0.3483% (0.95 1.00 0.02 0.02) = 0.000% T HG2 GLU- 25 - HG3 GLN 116 35.97 +/- 0.75 0.000% * 0.7286% (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 = 4.05, residual support = 114.8: O HE21 GLN 116 - HG3 GLN 116 3.33 +/- 0.19 98.841% * 98.4490% (0.69 4.05 114.79) = 99.997% kept HN ALA 120 - HG3 GLN 116 7.12 +/- 0.35 1.070% * 0.2184% (0.31 0.02 0.02) = 0.002% HN ALA 57 - HG3 GLN 116 11.22 +/- 0.83 0.088% * 0.5407% (0.76 0.02 0.02) = 0.000% HE21 GLN 90 - HG3 GLN 116 26.29 +/- 1.92 0.001% * 0.6828% (0.97 0.02 0.02) = 0.000% HD21 ASN 35 - HG3 GLN 116 30.70 +/- 1.01 0.000% * 0.1092% (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 = 7.38, residual support = 114.8: HN GLN 116 - HG3 GLN 116 3.63 +/- 0.14 95.844% * 98.9614% (0.69 7.38 114.79) = 99.991% kept HN THR 118 - HG3 GLN 116 7.22 +/- 0.15 1.573% * 0.3605% (0.92 0.02 0.02) = 0.006% HN GLU- 114 - HG3 GLN 116 6.75 +/- 0.37 2.465% * 0.0974% (0.25 0.02 0.34) = 0.003% HN PHE 60 - HG3 GLN 116 11.30 +/- 0.64 0.117% * 0.3906% (1.00 0.02 0.02) = 0.000% HN GLU- 15 - HG3 GLN 116 26.75 +/- 1.02 0.001% * 0.1901% (0.49 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.03 A, kept. Peak 3388 (1.33, 1.24, 26.01 ppm): 39 chemical-shift based assignments, quality = 0.916, support = 6.61, residual support = 177.8: O T HG2 LYS+ 99 - HG3 LYS+ 99 1.75 +/- 0.00 49.727% * 88.2996% (1.00 10.00 6.62 174.75) = 90.832% kept O T HG2 LYS+ 38 - HG3 LYS+ 38 1.75 +/- 0.00 49.727% * 8.9120% (0.10 10.00 6.45 208.43) = 9.168% kept QB ALA 88 - HG12 ILE 89 4.25 +/- 0.16 0.253% * 0.0247% (0.28 1.00 0.02 6.65) = 0.000% T HG2 LYS+ 38 - HG3 LYS+ 99 8.95 +/- 0.57 0.003% * 0.8540% (0.97 10.00 0.02 0.02) = 0.000% QB ALA 84 - HG12 ILE 89 4.35 +/- 0.26 0.228% * 0.0063% (0.07 1.00 0.02 13.62) = 0.000% QG2 THR 77 - HG12 ILE 89 5.76 +/- 0.36 0.042% * 0.0111% (0.13 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 99 - HG3 LYS+ 38 8.68 +/- 0.79 0.004% * 0.0921% (0.10 10.00 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 99 8.26 +/- 1.00 0.008% * 0.0221% (0.25 1.00 0.02 15.70) = 0.000% HB3 LEU 80 - HG12 ILE 89 9.80 +/- 1.27 0.002% * 0.0261% (0.29 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HG12 ILE 89 14.56 +/- 0.75 0.000% * 0.3313% (0.37 10.00 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 99 11.57 +/- 1.19 0.001% * 0.0302% (0.34 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG12 ILE 89 10.60 +/- 0.29 0.001% * 0.0175% (0.20 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG3 LYS+ 99 13.69 +/- 0.75 0.000% * 0.0768% (0.87 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 LYS+ 99 13.69 +/- 1.07 0.000% * 0.0537% (0.61 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HG3 LYS+ 99 22.74 +/- 0.41 0.000% * 0.8169% (0.92 10.00 0.02 0.02) = 0.000% HG LEU 98 - HG12 ILE 89 11.19 +/- 1.21 0.001% * 0.0089% (0.10 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG12 ILE 89 10.37 +/- 0.34 0.001% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG12 ILE 89 14.77 +/- 0.38 0.000% * 0.0311% (0.35 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG3 LYS+ 38 12.10 +/- 0.58 0.000% * 0.0080% (0.09 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 99 16.53 +/- 0.76 0.000% * 0.0431% (0.49 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG3 LYS+ 99 18.20 +/- 0.39 0.000% * 0.0608% (0.69 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG12 ILE 89 15.56 +/- 0.35 0.000% * 0.0218% (0.25 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HG12 ILE 89 19.43 +/- 0.38 0.000% * 0.0358% (0.40 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 LYS+ 99 21.82 +/- 1.00 0.000% * 0.0643% (0.73 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 38 13.09 +/- 1.20 0.000% * 0.0023% (0.03 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HG3 LYS+ 99 19.29 +/- 0.51 0.000% * 0.0273% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG3 LYS+ 99 19.04 +/- 0.38 0.000% * 0.0155% (0.18 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HG12 ILE 89 22.94 +/- 0.65 0.000% * 0.0346% (0.39 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG3 LYS+ 99 20.98 +/- 0.55 0.000% * 0.0137% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 38 17.34 +/- 1.40 0.000% * 0.0031% (0.04 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG12 ILE 89 22.92 +/- 0.61 0.000% * 0.0122% (0.14 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 LYS+ 38 20.42 +/- 0.78 0.000% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG3 LYS+ 38 21.95 +/- 0.90 0.000% * 0.0063% (0.07 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 LYS+ 38 23.42 +/- 0.51 0.000% * 0.0067% (0.08 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 38 22.16 +/- 0.57 0.000% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HG3 LYS+ 38 22.89 +/- 0.60 0.000% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG3 LYS+ 38 21.73 +/- 0.64 0.000% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG3 LYS+ 38 30.62 +/- 1.04 0.000% * 0.0085% (0.10 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG3 LYS+ 38 27.63 +/- 0.81 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 : 112 with multiple assignment possibilities : 2119 with given assignment possibilities : 0 with unique volume contribution : 1791 with multiple volume contributions : 440 eliminated by violation filter : 129 Peaks: selected : 2700 without assignment : 152 with assignment : 2548 with unique assignment : 2048 with multiple assignment : 500 with reference assignment : 1605 with identical reference assignment : 1281 with compatible reference assignment : 311 with incompatible reference assignment : 8 with additional reference assignment : 5 with additional assignment : 948 Atoms with eliminated volume contribution > 2.5: HA HIS 22 3.0 QB LYS+ 33 2.7 QD2 LEU 40 3.9 HB VAL 41 2.8 QD PHE 45 5.0 HD2 PRO 52 4.0 QG2 ILE 56 4.0 QD1 ILE 56 3.1 QD PHE 59 4.7 HN LYS+ 65 6.0 HZ PHE 72 2.8 HA LEU 73 3.0 QB ALA 84 2.9 HD1 TRP 87 2.7 HA LYS+ 106 3.0 QG2 VAL 108 3.8 HA THR 118 5.0 QD1 ILE 119 3.0 Peak 2 (6.75, 6.75, 114.38 ppm): 1 diagonal assignment: * HZ2 TRP 27 - HZ2 TRP 27 (1.00) kept Peak 3 (7.49, 7.49, 115.54 ppm): 1 diagonal assignment: * HZ2 TRP 49 - HZ2 TRP 49 (1.00) kept Peak 4 (7.61, 7.61, 114.70 ppm): 2 diagonal assignments: * HZ2 TRP 87 - HZ2 TRP 87 (1.00) kept HN ILE 56 - HN ILE 56 (0.01) kept Peak 5 (7.18, 7.18, 125.21 ppm): 1 diagonal assignment: * HH2 TRP 49 - HH2 TRP 49 (1.00) kept Peak 6 (7.23, 7.23, 124.80 ppm): 1 diagonal assignment: * HH2 TRP 87 - HH2 TRP 87 (1.00) kept Peak 7 (7.71, 7.71, 120.66 ppm): 1 diagonal assignment: * HE3 TRP 87 - HE3 TRP 87 (1.00) kept Peak 8 (6.38, 6.38, 129.17 ppm): 1 diagonal assignment: * HZ PHE 45 - HZ PHE 45 (1.00) kept Peak 9 (6.69, 6.69, 132.41 ppm): 1 diagonal assignment: * QD PHE 72 - QD PHE 72 (1.00) kept Peak 10 (6.68, 6.68, 130.18 ppm): 1 diagonal assignment: * QE PHE 45 - QE PHE 45 (1.00) kept Peak 11 (6.71, 6.71, 127.90 ppm): 1 diagonal assignment: * HZ PHE 72 - HZ PHE 72 (1.00) kept Peak 12 (6.88, 6.88, 128.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 13 (7.26, 7.26, 128.86 ppm): 1 diagonal assignment: * QE PHE 59 - QE PHE 59 (1.00) kept Peak 14 (7.75, 7.75, 128.42 ppm): 1 diagonal assignment: * HD1 TRP 87 - HD1 TRP 87 (1.00) kept Peak 15 (7.19, 7.19, 127.61 ppm): 1 diagonal assignment: * HD1 TRP 27 - HD1 TRP 27 (1.00) kept Peak 16 (7.35, 7.35, 128.88 ppm): 1 diagonal assignment: * HD1 TRP 49 - HD1 TRP 49 (1.00) kept Peak 17 (7.63, 7.63, 131.92 ppm): 1 diagonal assignment: * QE PHE 60 - QE PHE 60 (1.00) kept Peak 18 (7.02, 7.02, 132.19 ppm): 1 diagonal assignment: * QD PHE 95 - QD PHE 95 (1.00) kept Peak 19 (6.86, 6.86, 131.77 ppm): 1 diagonal assignment: * QD PHE 45 - QD PHE 45 (1.00) kept Peak 20 (6.85, 6.85, 130.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 21 (6.99, 6.99, 130.46 ppm): 1 diagonal assignment: * QE PHE 72 - QE PHE 72 (1.00) kept Peak 22 (8.33, 8.33, 138.33 ppm): 1 diagonal assignment: * HE1 HIS 122 - HE1 HIS 122 (1.00) kept Peak 23 (8.58, 8.58, 136.90 ppm): 1 diagonal assignment: * HE1 HIS 22 - HE1 HIS 22 (1.00) kept Peak 24 (6.83, 6.83, 120.22 ppm): 1 diagonal assignment: * HD2 HIS 122 - HD2 HIS 122 (1.00) kept Peak 25 (7.11, 7.11, 121.95 ppm): 1 diagonal assignment: * HE3 TRP 49 - HE3 TRP 49 (1.00) kept Peak 26 (7.36, 7.36, 120.68 ppm): 1 diagonal assignment: * HD2 HIS 22 - HD2 HIS 22 (1.00) kept Peak 27 (7.12, 7.12, 119.95 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 28 (7.17, 7.17, 120.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 29 (7.31, 7.32, 120.14 ppm): 1 diagonal assignment: * HE3 TRP 27 - HE3 TRP 27 (0.76) kept Peak 30 (7.13, 7.13, 131.79 ppm): 1 diagonal assignment: * QD PHE 97 - QD PHE 97 (1.00) kept Peak 31 (7.32, 7.32, 132.31 ppm): 1 diagonal assignment: * QD PHE 55 - QD PHE 55 (1.00) kept Peak 32 (7.29, 7.29, 132.36 ppm): 1 diagonal assignment: * QD PHE 60 - QD PHE 60 (1.00) kept Peak 33 (7.33, 7.33, 130.29 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 34 (7.39, 7.39, 131.00 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 35 (7.38, 7.41, 131.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 36 (6.31, 6.31, 122.21 ppm): 1 diagonal assignment: * HH2 TRP 27 - HH2 TRP 27 (1.00) kept Peak 37 (3.92, 7.29, 132.36 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 3.92, residual support = 71.2: T HA PHE 60 - QD PHE 60 2.94 +/- 0.25 99.834% * 98.3426% (0.87 10.00 3.92 71.23) = 100.000% kept T QB SER 117 - QD PHE 60 13.18 +/- 0.45 0.015% * 1.0168% (0.90 10.00 0.02 0.02) = 0.000% T QB SER 48 - QD PHE 60 12.23 +/- 0.36 0.021% * 0.4255% (0.38 10.00 0.02 0.02) = 0.000% HB THR 94 - QD PHE 60 9.70 +/- 0.32 0.090% * 0.0552% (0.49 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD PHE 60 12.08 +/- 0.48 0.023% * 0.0733% (0.65 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - QD PHE 60 14.91 +/- 0.37 0.007% * 0.0642% (0.57 1.00 0.02 0.02) = 0.000% HA ALA 120 - QD PHE 60 13.54 +/- 0.40 0.012% * 0.0224% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 38 (7.19, 7.19, 131.79 ppm): 1 diagonal assignment: * QD PHE 59 - QD PHE 59 (1.00) kept Peak 40 (6.35, 6.35, 121.95 ppm): 1 diagonal assignment: * HZ3 TRP 27 - HZ3 TRP 27 (1.00) kept Peak 43 (7.13, 7.13, 121.44 ppm): 1 diagonal assignment: * HZ3 TRP 87 - HZ3 TRP 87 (1.00) kept Peak 44 (7.70, 7.13, 121.44 ppm): 6 chemical-shift based assignments, quality = 0.687, support = 1.0, residual support = 65.7: O HE3 TRP 87 - HZ3 TRP 87 2.49 +/- 0.00 99.754% * 92.9101% (0.69 1.00 65.68) = 99.996% kept HN TRP 87 - HZ3 TRP 87 6.81 +/- 0.11 0.242% * 1.6408% (0.61 0.02 65.68) = 0.004% HN ALA 91 - HZ3 TRP 87 13.96 +/- 0.44 0.003% * 0.8349% (0.31 0.02 0.02) = 0.000% HD21 ASN 69 - HZ3 TRP 87 19.67 +/- 1.61 0.000% * 1.5315% (0.57 0.02 0.02) = 0.000% HN GLN 17 - HZ3 TRP 87 21.05 +/- 0.71 0.000% * 2.0674% (0.76 0.02 0.02) = 0.000% HN ALA 61 - HZ3 TRP 87 18.95 +/- 0.41 0.001% * 1.0153% (0.38 0.02 0.02) = 0.000% Distance limit 3.54 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 20.45 +/- 1.95 100.000% *100.0000% (0.98 0.02 0.02) = 100.000% kept Distance limit 4.31 A violated in 20 structures by 16.14 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 = 5.3: QB ALA 20 - HE1 HIS 22 3.52 +/- 0.31 99.979% * 93.1342% (0.76 1.06 5.30) = 100.000% kept QG2 VAL 107 - HE1 HIS 22 16.75 +/- 1.16 0.010% * 2.1669% (0.95 0.02 0.02) = 0.000% HB3 LEU 31 - HE1 HIS 22 18.02 +/- 0.65 0.006% * 0.5712% (0.25 0.02 0.02) = 0.000% HG13 ILE 103 - HE1 HIS 22 21.17 +/- 1.15 0.002% * 1.2052% (0.53 0.02 0.02) = 0.000% HG13 ILE 119 - HE1 HIS 22 20.74 +/- 1.23 0.003% * 0.6369% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 121 - HE1 HIS 22 27.09 +/- 1.75 0.001% * 2.2856% (1.00 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.10 A, kept. Peak 48 (8.78, 7.19, 127.61 ppm): 4 chemical-shift based assignments, quality = 0.295, support = 4.9, residual support = 41.5: HN ASN 28 - HD1 TRP 27 3.75 +/- 0.15 96.351% * 35.3777% (0.25 5.07 44.21) = 93.861% kept HN GLU- 25 - HD1 TRP 27 6.54 +/- 0.20 3.483% * 63.9870% (0.99 2.31 0.14) = 6.136% kept HN ASP- 44 - HD1 TRP 27 10.96 +/- 0.52 0.163% * 0.5489% (0.98 0.02 0.02) = 0.002% HN ALA 110 - HD1 TRP 27 20.38 +/- 0.44 0.004% * 0.0864% (0.15 0.02 0.02) = 0.000% Distance limit 4.25 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 = 96.4: O HE1 TRP 27 - HD1 TRP 27 2.64 +/- 0.00 100.000% *100.0000% (0.92 2.00 96.41) = 100.000% kept Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 50 (6.35, 7.32, 120.14 ppm): 2 chemical-shift based assignments, quality = 0.889, support = 1.22, residual support = 96.4: O HZ3 TRP 27 - HE3 TRP 27 2.49 +/- 0.00 99.997% * 99.7466% (0.89 1.22 96.41) = 100.000% kept HZ3 TRP 27 - HN LEU 67 14.47 +/- 0.42 0.003% * 0.2534% (0.14 0.02 0.02) = 0.000% Distance limit 3.59 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 = 3.44, residual support = 96.4: HA TRP 27 - HE3 TRP 27 2.09 +/- 0.11 99.998% * 98.2409% (0.96 3.44 96.41) = 100.000% kept HA ALA 91 - HE3 TRP 27 17.69 +/- 0.63 0.000% * 0.5862% (0.98 0.02 0.02) = 0.000% HA VAL 107 - HE3 TRP 27 17.97 +/- 0.27 0.000% * 0.5460% (0.91 0.02 0.02) = 0.000% HA VAL 107 - HN LEU 67 16.30 +/- 0.46 0.000% * 0.0849% (0.14 0.02 0.02) = 0.000% HA TRP 27 - HN LEU 67 18.01 +/- 0.39 0.000% * 0.0888% (0.15 0.02 0.02) = 0.000% HA PRO 52 - HE3 TRP 27 22.39 +/- 0.40 0.000% * 0.2220% (0.37 0.02 0.02) = 0.000% HA ALA 110 - HE3 TRP 27 19.38 +/- 0.31 0.000% * 0.0913% (0.15 0.02 0.02) = 0.000% HA ALA 110 - HN LEU 67 17.32 +/- 0.44 0.000% * 0.0142% (0.02 0.02 0.02) = 0.000% HA ALA 91 - HN LEU 67 24.43 +/- 0.59 0.000% * 0.0912% (0.15 0.02 0.02) = 0.000% HA PRO 52 - HN LEU 67 21.35 +/- 0.54 0.000% * 0.0345% (0.06 0.02 0.02) = 0.000% Distance limit 3.69 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 = 4.07, residual support = 96.4: O HB3 TRP 27 - HE3 TRP 27 3.01 +/- 0.06 99.866% * 91.2203% (0.17 4.07 96.41) = 99.999% kept QE LYS+ 99 - HN LEU 67 10.06 +/- 0.83 0.083% * 0.3325% (0.13 0.02 0.02) = 0.000% QE LYS+ 102 - HE3 TRP 27 15.54 +/- 1.25 0.007% * 2.4692% (0.96 0.02 0.02) = 0.000% QE LYS+ 99 - HE3 TRP 27 15.10 +/- 0.52 0.006% * 2.1371% (0.83 0.02 0.02) = 0.000% QE LYS+ 38 - HE3 TRP 27 16.86 +/- 0.50 0.003% * 2.5360% (0.98 0.02 0.02) = 0.000% HB2 PHE 97 - HE3 TRP 27 14.13 +/- 0.37 0.009% * 0.3948% (0.15 0.02 0.02) = 0.000% HB2 PHE 97 - HN LEU 67 12.51 +/- 0.56 0.020% * 0.0614% (0.02 0.02 0.02) = 0.000% QE LYS+ 38 - HN LEU 67 18.43 +/- 0.61 0.002% * 0.3946% (0.15 0.02 0.02) = 0.000% QE LYS+ 102 - HN LEU 67 19.11 +/- 0.81 0.002% * 0.3842% (0.15 0.02 0.02) = 0.000% HB3 TRP 27 - HN LEU 67 19.39 +/- 0.47 0.001% * 0.0697% (0.03 0.02 0.02) = 0.000% Distance limit 3.93 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 = 0.608, support = 1.95, residual support = 10.6: QD2 LEU 73 - HE3 TRP 27 4.57 +/- 0.35 32.823% * 30.6043% (0.28 2.67 13.89) = 46.972% kept QG1 VAL 43 - HE3 TRP 27 5.22 +/- 0.32 15.590% * 61.8002% (0.99 1.50 6.68) = 45.051% kept HG LEU 31 - HE3 TRP 27 4.43 +/- 0.55 41.716% * 4.0155% (0.41 0.24 13.06) = 7.833% kept QG1 VAL 41 - HE3 TRP 27 7.63 +/- 0.49 1.534% * 0.7795% (0.94 0.02 0.02) = 0.056% QD1 ILE 19 - HE3 TRP 27 7.30 +/- 0.47 2.056% * 0.4011% (0.48 0.02 0.02) = 0.039% QG2 VAL 18 - HN LEU 67 6.49 +/- 0.74 4.600% * 0.1184% (0.14 0.02 0.02) = 0.025% QG2 VAL 18 - HE3 TRP 27 9.77 +/- 0.42 0.339% * 0.7607% (0.91 0.02 0.02) = 0.012% QG2 THR 46 - HE3 TRP 27 10.05 +/- 0.25 0.280% * 0.6883% (0.83 0.02 0.02) = 0.009% QG1 VAL 41 - HN LEU 67 10.91 +/- 0.38 0.178% * 0.1213% (0.15 0.02 0.02) = 0.001% QG1 VAL 43 - HN LEU 67 11.42 +/- 0.23 0.130% * 0.1282% (0.15 0.02 0.02) = 0.001% QD1 ILE 19 - HN LEU 67 11.05 +/- 1.46 0.253% * 0.0624% (0.08 0.02 0.02) = 0.001% QD2 LEU 73 - HN LEU 67 9.61 +/- 0.24 0.363% * 0.0356% (0.04 0.02 0.02) = 0.001% QD2 LEU 104 - HE3 TRP 27 14.10 +/- 0.81 0.039% * 0.2811% (0.34 0.02 0.02) = 0.001% QG2 THR 46 - HN LEU 67 14.64 +/- 0.50 0.030% * 0.1071% (0.13 0.02 0.02) = 0.000% QD2 LEU 104 - HN LEU 67 13.07 +/- 0.73 0.061% * 0.0437% (0.05 0.02 0.02) = 0.000% HG LEU 31 - HN LEU 67 17.77 +/- 0.99 0.010% * 0.0527% (0.06 0.02 0.02) = 0.000% Distance limit 4.31 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 = 0.385, support = 3.9, residual support = 13.7: QD1 LEU 73 - HE3 TRP 27 2.37 +/- 0.26 95.790% * 38.0438% (0.37 3.98 13.89) = 97.047% kept QD2 LEU 80 - HE3 TRP 27 5.26 +/- 0.78 1.615% * 40.2360% (0.76 2.06 6.76) = 1.730% kept QG1 VAL 83 - HE3 TRP 27 4.92 +/- 0.63 2.274% * 20.1882% (0.89 0.88 4.90) = 1.223% kept QD1 LEU 63 - HN LEU 67 6.66 +/- 0.34 0.245% * 0.0298% (0.06 0.02 0.02) = 0.000% QG2 ILE 89 - HE3 TRP 27 9.64 +/- 0.42 0.026% * 0.1418% (0.28 0.02 0.02) = 0.000% QD1 LEU 63 - HE3 TRP 27 11.52 +/- 0.49 0.008% * 0.1914% (0.37 0.02 0.02) = 0.000% QD1 LEU 104 - HE3 TRP 27 14.34 +/- 0.81 0.002% * 0.4824% (0.94 0.02 0.02) = 0.000% QD2 LEU 115 - HN LEU 67 10.42 +/- 0.65 0.018% * 0.0576% (0.11 0.02 0.02) = 0.000% QD1 LEU 104 - HN LEU 67 11.17 +/- 0.83 0.013% * 0.0751% (0.15 0.02 0.02) = 0.000% QD2 LEU 115 - HE3 TRP 27 17.65 +/- 0.57 0.001% * 0.3703% (0.72 0.02 0.02) = 0.000% QD1 LEU 73 - HN LEU 67 11.86 +/- 0.21 0.007% * 0.0298% (0.06 0.02 0.02) = 0.000% QG1 VAL 83 - HN LEU 67 17.77 +/- 0.74 0.001% * 0.0712% (0.14 0.02 0.02) = 0.000% QD2 LEU 80 - HN LEU 67 18.45 +/- 0.75 0.001% * 0.0606% (0.12 0.02 0.02) = 0.000% QG2 ILE 89 - HN LEU 67 16.32 +/- 0.39 0.001% * 0.0221% (0.04 0.02 0.02) = 0.000% Distance limit 3.93 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 = 0.595, residual support = 1.37: QG2 VAL 75 - HE3 TRP 27 3.53 +/- 0.14 96.648% * 96.5700% (0.72 0.59 1.37) = 99.978% kept QG2 VAL 42 - HN LEU 67 6.38 +/- 0.32 2.968% * 0.3938% (0.09 0.02 0.02) = 0.013% QG2 VAL 42 - HE3 TRP 27 9.39 +/- 0.85 0.360% * 2.5310% (0.56 0.02 0.02) = 0.010% QG2 VAL 75 - HN LEU 67 14.22 +/- 0.36 0.024% * 0.5051% (0.11 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.01 A, kept. Peak 56 (3.48, 7.36, 120.68 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 2.5, residual support = 33.5: O T HB2 HIS 22 - HD2 HIS 22 3.78 +/- 0.14 99.989% * 99.9216% (0.92 10.00 2.50 33.55) = 100.000% kept HA LEU 63 - HD2 HIS 22 17.92 +/- 0.75 0.009% * 0.0569% (0.53 1.00 0.02 0.02) = 0.000% HA LYS+ 112 - HD2 HIS 22 22.81 +/- 1.11 0.002% * 0.0214% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.02 A, kept. Peak 57 (3.25, 7.36, 120.68 ppm): 2 chemical-shift based assignments, quality = 0.448, support = 3.12, residual support = 33.5: O T HB3 HIS 22 - HD2 HIS 22 3.57 +/- 0.33 99.996% * 99.8217% (0.45 10.00 3.12 33.55) = 100.000% kept HD3 ARG+ 54 - HD2 HIS 22 20.51 +/- 1.82 0.004% * 0.1783% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.02 A, kept. Peak 58 (2.79, 7.36, 120.68 ppm): 5 chemical-shift based assignments, quality = 0.899, support = 0.0199, residual support = 0.0199: QE LYS+ 74 - HD2 HIS 22 6.11 +/- 1.34 86.887% * 29.7119% (0.92 0.02 0.02) = 91.784% kept HB3 ASP- 78 - HD2 HIS 22 9.34 +/- 0.95 8.539% * 19.5221% (0.61 0.02 0.02) = 5.927% kept QB CYS 50 - HD2 HIS 22 12.15 +/- 1.00 1.708% * 28.8658% (0.90 0.02 0.02) = 1.753% kept HB2 PHE 72 - HD2 HIS 22 11.35 +/- 0.81 2.795% * 4.9662% (0.15 0.02 0.02) = 0.493% HB3 ASN 69 - HD2 HIS 22 21.78 +/- 0.49 0.071% * 16.9340% (0.53 0.02 0.02) = 0.043% Distance limit 4.35 A violated in 15 structures by 1.63 A, eliminated. Peak unassigned. Peak 59 (1.16, 7.36, 120.68 ppm): 6 chemical-shift based assignments, quality = 0.278, support = 2.13, residual support = 5.3: T QB ALA 20 - HD2 HIS 22 3.43 +/- 0.42 99.900% * 98.9678% (0.28 10.00 2.13 5.30) = 100.000% kept QG2 THR 94 - HD2 HIS 22 12.57 +/- 1.34 0.075% * 0.0704% (0.20 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - HD2 HIS 22 15.98 +/- 1.15 0.015% * 0.3088% (0.87 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HD2 HIS 22 18.18 +/- 1.33 0.007% * 0.3435% (0.97 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - HD2 HIS 22 25.26 +/- 1.94 0.001% * 0.2303% (0.65 1.00 0.02 0.02) = 0.000% HB3 LYS+ 112 - HD2 HIS 22 25.13 +/- 1.14 0.001% * 0.0792% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 60 (4.74, 7.36, 120.68 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 0.02, residual support = 0.02: HA PRO 68 - HD2 HIS 22 19.28 +/- 1.94 100.000% *100.0000% (0.57 0.02 0.02) = 100.000% kept Distance limit 4.30 A violated in 20 structures by 14.99 A, eliminated. Peak unassigned. Peak 61 (4.58, 7.36, 120.68 ppm): 7 chemical-shift based assignments, quality = 0.946, support = 2.97, residual support = 6.35: HA CYS 21 - HD2 HIS 22 3.83 +/- 0.41 99.702% * 97.2075% (0.95 2.97 6.35) = 99.999% kept HA ALA 47 - HD2 HIS 22 11.67 +/- 1.30 0.197% * 0.1925% (0.28 0.02 0.02) = 0.000% HA CYS 50 - HD2 HIS 22 14.39 +/- 1.24 0.053% * 0.6549% (0.95 0.02 0.02) = 0.000% HA TRP 49 - HD2 HIS 22 16.46 +/- 1.15 0.023% * 0.6923% (1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HD2 HIS 22 20.50 +/- 1.47 0.006% * 0.6681% (0.97 0.02 0.02) = 0.000% HA VAL 108 - HD2 HIS 22 17.83 +/- 1.54 0.015% * 0.1370% (0.20 0.02 0.02) = 0.000% HA LYS+ 102 - HD2 HIS 22 21.62 +/- 1.29 0.004% * 0.4478% (0.65 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.04 A, kept. Peak 62 (4.13, 7.19, 127.61 ppm): 10 chemical-shift based assignments, quality = 0.998, support = 3.23, residual support = 44.2: HA ASN 28 - HD1 TRP 27 4.38 +/- 0.12 96.144% * 96.9010% (1.00 3.23 44.21) = 99.992% kept HA THR 26 - HD1 TRP 27 7.97 +/- 0.11 2.670% * 0.1673% (0.28 0.02 22.19) = 0.005% HA1 GLY 101 - HD1 TRP 27 12.58 +/- 1.94 0.229% * 0.4599% (0.76 0.02 0.02) = 0.001% HA LYS+ 81 - HD1 TRP 27 9.85 +/- 0.40 0.783% * 0.1191% (0.20 0.02 0.02) = 0.001% HA ALA 34 - HD1 TRP 27 13.40 +/- 0.27 0.118% * 0.5555% (0.92 0.02 0.02) = 0.001% HA LEU 115 - HD1 TRP 27 21.94 +/- 0.57 0.006% * 0.5965% (0.99 0.02 0.02) = 0.000% HA GLU- 36 - HD1 TRP 27 15.93 +/- 0.24 0.042% * 0.0814% (0.14 0.02 0.02) = 0.000% HA ARG+ 54 - HD1 TRP 27 24.08 +/- 0.53 0.004% * 0.4134% (0.69 0.02 0.02) = 0.000% HA GLU- 114 - HD1 TRP 27 24.85 +/- 0.45 0.003% * 0.3650% (0.61 0.02 0.02) = 0.000% HA ALA 124 - HD1 TRP 27 28.58 +/- 1.05 0.001% * 0.3407% (0.57 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 1 structures by 0.39 A, kept. Peak 63 (3.77, 7.19, 127.61 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 4.26, residual support = 25.1: HA VAL 24 - HD1 TRP 27 3.51 +/- 0.24 99.982% * 99.4270% (1.00 4.26 25.07) = 100.000% kept HA LYS+ 38 - HD1 TRP 27 15.95 +/- 0.42 0.013% * 0.3211% (0.69 0.02 0.02) = 0.000% HA ALA 61 - HD1 TRP 27 19.09 +/- 0.49 0.004% * 0.0925% (0.20 0.02 0.02) = 0.000% HD2 PRO 68 - HD1 TRP 27 22.47 +/- 1.32 0.002% * 0.1594% (0.34 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.01 A, kept. Peak 64 (3.58, 7.19, 127.61 ppm): 3 chemical-shift based assignments, quality = 0.647, support = 3.66, residual support = 96.4: O T HB2 TRP 27 - HD1 TRP 27 2.61 +/- 0.00 99.984% * 99.7544% (0.65 10.00 3.66 96.41) = 100.000% kept HA THR 77 - HD1 TRP 27 11.30 +/- 0.55 0.016% * 0.1459% (0.95 1.00 0.02 0.02) = 0.000% HD2 PRO 93 - HD1 TRP 27 20.03 +/- 0.48 0.000% * 0.0998% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.46 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 = 96.4: O T HB3 TRP 27 - HD1 TRP 27 3.58 +/- 0.03 99.952% * 99.6316% (0.73 10.00 4.08 96.41) = 100.000% kept QE LYS+ 106 - HD1 TRP 27 14.60 +/- 1.25 0.025% * 0.1369% (1.00 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HD1 TRP 27 16.50 +/- 0.59 0.011% * 0.1267% (0.92 1.00 0.02 0.02) = 0.000% HB2 PHE 97 - HD1 TRP 27 16.01 +/- 0.42 0.013% * 0.1049% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 3.86 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 = 0.761, support = 2.6, residual support = 25.0: T QG2 VAL 24 - HD1 TRP 27 3.09 +/- 0.19 92.333% * 94.6301% (0.76 10.00 2.61 25.07) = 99.612% kept QG1 VAL 24 - HD1 TRP 27 4.89 +/- 0.52 7.662% * 4.4386% (0.31 1.00 2.32 25.07) = 0.388% T QG1 VAL 107 - HD1 TRP 27 16.98 +/- 0.37 0.004% * 0.8010% (0.65 10.00 0.02 0.02) = 0.000% HG LEU 63 - HD1 TRP 27 19.28 +/- 0.70 0.002% * 0.0751% (0.61 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HD1 TRP 27 27.12 +/- 1.19 0.000% * 0.0276% (0.22 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HD1 TRP 27 28.32 +/- 0.82 0.000% * 0.0276% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 67 (0.60, 7.19, 127.61 ppm): 7 chemical-shift based assignments, quality = 0.806, support = 3.32, residual support = 5.05: QG1 VAL 83 - HD1 TRP 27 2.44 +/- 0.26 89.701% * 54.6695% (0.80 3.39 4.90) = 91.902% kept QD2 LEU 80 - HD1 TRP 27 3.96 +/- 0.83 9.792% * 44.1221% (0.87 2.52 6.76) = 8.096% kept QD1 LEU 73 - HD1 TRP 27 6.18 +/- 0.32 0.480% * 0.1962% (0.49 0.02 13.89) = 0.002% QG2 ILE 89 - HD1 TRP 27 9.93 +/- 0.34 0.023% * 0.0798% (0.20 0.02 0.02) = 0.000% QD1 LEU 104 - HD1 TRP 27 15.83 +/- 0.80 0.001% * 0.3995% (0.99 0.02 0.02) = 0.000% QD1 LEU 63 - HD1 TRP 27 14.45 +/- 0.48 0.002% * 0.1962% (0.49 0.02 0.02) = 0.000% QD2 LEU 115 - HD1 TRP 27 20.32 +/- 0.65 0.000% * 0.3367% (0.84 0.02 0.02) = 0.000% Distance limit 3.53 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 = 0.911, support = 1.01, residual support = 7.56: QG2 VAL 83 - HD1 TRP 27 4.05 +/- 0.63 75.143% * 39.5161% (1.00 0.75 4.90) = 67.390% kept QD2 LEU 31 - HD1 TRP 27 5.10 +/- 0.58 24.122% * 59.5389% (0.73 1.56 13.06) = 32.594% kept QD1 ILE 89 - HD1 TRP 27 9.02 +/- 0.38 0.736% * 0.9450% (0.90 0.02 0.02) = 0.016% Distance limit 3.90 A violated in 0 structures by 0.17 A, kept. Peak 69 (6.73, 6.31, 122.21 ppm): 2 chemical-shift based assignments, quality = 0.278, support = 1.09, residual support = 96.4: O T HZ2 TRP 27 - HH2 TRP 27 2.52 +/- 0.00 99.988% * 99.5468% (0.28 10.00 1.09 96.41) = 100.000% kept HZ PHE 72 - HH2 TRP 27 11.46 +/- 0.76 0.012% * 0.4532% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 4.13 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 = 96.4: O HZ2 TRP 27 - HZ3 TRP 27 4.30 +/- 0.00 100.000% *100.0000% (0.92 1.82 96.41) = 100.000% kept Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 71 (7.32, 6.35, 121.95 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 1.22, residual support = 96.4: O HE3 TRP 27 - HZ3 TRP 27 2.49 +/- 0.00 99.880% * 95.7599% (1.00 1.22 96.41) = 99.999% kept HN THR 23 - HZ3 TRP 27 8.04 +/- 0.44 0.094% * 0.9505% (0.61 0.02 2.47) = 0.001% QE PHE 95 - HZ3 TRP 27 10.76 +/- 0.58 0.016% * 1.0138% (0.65 0.02 0.02) = 0.000% HN LYS+ 81 - HZ3 TRP 27 12.56 +/- 0.61 0.006% * 0.3489% (0.22 0.02 0.02) = 0.000% HN LEU 67 - HZ3 TRP 27 14.47 +/- 0.42 0.003% * 0.3908% (0.25 0.02 0.02) = 0.000% QD PHE 55 - HZ3 TRP 27 19.48 +/- 0.48 0.000% * 1.5361% (0.98 0.02 0.02) = 0.000% Distance limit 4.37 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 = 0.921, support = 1.11, residual support = 6.66: T QG1 VAL 43 - HH2 TRP 27 1.78 +/- 0.05 97.278% * 89.8842% (0.92 10.00 1.11 6.68) = 99.749% kept QD2 LEU 73 - HH2 TRP 27 4.26 +/- 1.25 2.319% * 9.4706% (0.49 1.00 2.22 13.89) = 0.251% HG LEU 31 - HH2 TRP 27 4.95 +/- 0.44 0.258% * 0.1134% (0.65 1.00 0.02 13.06) = 0.000% QG1 VAL 41 - HH2 TRP 27 5.51 +/- 0.47 0.131% * 0.1749% (1.00 1.00 0.02 0.02) = 0.000% QG2 VAL 18 - HH2 TRP 27 9.68 +/- 0.45 0.004% * 0.1273% (0.73 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HH2 TRP 27 9.26 +/- 0.46 0.005% * 0.0487% (0.28 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HH2 TRP 27 10.59 +/- 0.32 0.002% * 0.1063% (0.61 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HH2 TRP 27 10.72 +/- 0.85 0.002% * 0.0307% (0.18 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HH2 TRP 27 14.60 +/- 0.27 0.000% * 0.0437% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.80 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 = 0.891, support = 2.67, residual support = 7.08: T QG1 VAL 43 - HZ3 TRP 27 3.33 +/- 0.43 41.193% * 90.9132% (0.92 10.00 2.73 6.68) = 93.357% kept QD2 LEU 73 - HZ3 TRP 27 3.26 +/- 0.79 51.416% * 4.7483% (0.49 1.00 1.98 13.89) = 6.086% kept HG LEU 31 - HZ3 TRP 27 4.86 +/- 0.48 5.487% * 4.0398% (0.65 1.00 1.27 13.06) = 0.553% QG1 VAL 41 - HZ3 TRP 27 6.22 +/- 0.51 1.325% * 0.0983% (1.00 1.00 0.02 0.02) = 0.003% QG2 VAL 18 - HZ3 TRP 27 8.63 +/- 0.41 0.152% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HZ3 TRP 27 7.42 +/- 0.39 0.336% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HZ3 TRP 27 9.84 +/- 0.30 0.065% * 0.0597% (0.61 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HZ3 TRP 27 12.33 +/- 0.82 0.021% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HZ3 TRP 27 15.09 +/- 0.22 0.005% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.98 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 = 2.67, residual support = 13.9: T QD1 LEU 73 - HZ3 TRP 27 1.91 +/- 0.15 97.558% * 98.4015% (0.90 10.00 2.67 13.89) = 99.999% kept QG2 VAL 41 - HZ3 TRP 27 3.93 +/- 0.45 1.865% * 0.0305% (0.28 1.00 0.02 0.02) = 0.001% T QD1 LEU 63 - HZ3 TRP 27 9.58 +/- 0.46 0.007% * 0.9840% (0.90 10.00 0.02 0.02) = 0.000% QD2 LEU 98 - HZ3 TRP 27 5.21 +/- 0.65 0.353% * 0.0169% (0.15 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HZ3 TRP 27 6.93 +/- 0.81 0.055% * 0.0577% (0.53 1.00 0.02 6.76) = 0.000% QD1 LEU 80 - HZ3 TRP 27 7.04 +/- 1.62 0.156% * 0.0169% (0.15 1.00 0.02 6.76) = 0.000% T QD1 LEU 104 - HZ3 TRP 27 12.44 +/- 0.84 0.002% * 0.3387% (0.31 10.00 0.02 0.02) = 0.000% QD2 LEU 63 - HZ3 TRP 27 11.00 +/- 0.91 0.003% * 0.0916% (0.84 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HZ3 TRP 27 15.86 +/- 0.52 0.000% * 0.0621% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 75 (0.08, 6.35, 121.95 ppm): 3 chemical-shift based assignments, quality = 0.764, support = 1.79, residual support = 13.1: T QD2 LEU 31 - HZ3 TRP 27 2.75 +/- 0.35 96.711% * 99.7284% (0.76 10.00 1.79 13.06) = 99.995% kept QG2 VAL 83 - HZ3 TRP 27 5.36 +/- 0.50 3.060% * 0.1453% (1.00 1.00 0.02 4.90) = 0.005% QD1 ILE 89 - HZ3 TRP 27 7.95 +/- 0.35 0.230% * 0.1263% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 3.83 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 = 1.79, residual support = 13.1: QD2 LEU 31 - HH2 TRP 27 2.89 +/- 0.21 94.216% * 97.3532% (0.76 1.80 13.06) = 99.912% kept QG2 VAL 83 - HH2 TRP 27 4.94 +/- 0.56 5.165% * 1.4159% (1.00 0.02 4.90) = 0.080% QD1 ILE 89 - HH2 TRP 27 6.85 +/- 0.39 0.619% * 1.2309% (0.87 0.02 0.02) = 0.008% Distance limit 3.82 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 = 0.996, support = 1.48, residual support = 13.9: QD1 LEU 73 - HH2 TRP 27 3.33 +/- 0.38 48.336% * 94.8961% (1.00 1.49 13.89) = 99.795% kept QG2 VAL 41 - HH2 TRP 27 3.37 +/- 0.56 48.864% * 0.1733% (0.14 0.02 0.02) = 0.184% QG1 VAL 83 - HH2 TRP 27 5.75 +/- 0.87 2.294% * 0.1976% (0.15 0.02 4.90) = 0.010% QD2 LEU 80 - HH2 TRP 27 7.66 +/- 0.82 0.321% * 0.9788% (0.76 0.02 6.76) = 0.007% QD1 LEU 63 - HH2 TRP 27 9.13 +/- 0.41 0.097% * 1.2779% (1.00 0.02 0.02) = 0.003% QD2 LEU 63 - HH2 TRP 27 10.56 +/- 0.91 0.049% * 0.7768% (0.61 0.02 0.02) = 0.001% QD1 LEU 104 - HH2 TRP 27 11.07 +/- 0.84 0.035% * 0.6738% (0.53 0.02 0.02) = 0.001% QD2 LEU 115 - HH2 TRP 27 15.37 +/- 0.52 0.004% * 1.0256% (0.80 0.02 0.02) = 0.000% Distance limit 4.34 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 = 96.4: O T HH2 TRP 27 - HZ2 TRP 27 2.52 +/- 0.00 100.000% *100.0000% (0.99 10.00 1.09 96.41) = 100.000% kept Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 79 (7.62, 6.75, 114.38 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 0.75, residual support = 6.25: HZ2 TRP 87 - HZ2 TRP 27 2.25 +/- 0.34 99.805% * 94.8916% (0.98 0.75 6.25) = 99.995% kept HD21 ASN 28 - HZ2 TRP 27 6.84 +/- 0.28 0.187% * 2.2393% (0.87 0.02 44.21) = 0.004% QE PHE 60 - HZ2 TRP 27 12.19 +/- 0.59 0.006% * 1.7733% (0.69 0.02 0.02) = 0.000% HN LEU 63 - HZ2 TRP 27 16.17 +/- 0.49 0.001% * 0.6437% (0.25 0.02 0.02) = 0.000% HN ILE 56 - HZ2 TRP 27 19.58 +/- 0.47 0.000% * 0.4521% (0.18 0.02 0.02) = 0.000% Distance limit 4.19 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 = 96.4: O HE1 TRP 27 - HZ2 TRP 27 2.85 +/- 0.00 100.000% *100.0000% (0.90 1.20 96.41) = 100.000% kept Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 81 (10.57, 6.75, 114.38 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 2.0, residual support = 6.25: HE1 TRP 87 - HZ2 TRP 27 3.54 +/- 0.37 100.000% *100.0000% (0.92 2.00 6.25) = 100.000% kept Distance limit 4.06 A violated in 0 structures by 0.01 A, kept. Peak 82 (0.05, 6.75, 114.38 ppm): 2 chemical-shift based assignments, quality = 0.764, support = 2.13, residual support = 8.75: T QG2 VAL 43 - HZ2 TRP 27 3.05 +/- 0.60 64.682% * 53.1313% (0.90 10.00 1.23 6.68) = 67.492% kept T QD2 LEU 31 - HZ2 TRP 27 3.45 +/- 0.35 35.318% * 46.8687% (0.49 10.00 4.01 13.06) = 32.508% kept Distance limit 3.65 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 = 0.899, support = 1.7, residual support = 9.18: T QD1 ILE 89 - QD PHE 45 2.80 +/- 0.13 88.672% * 86.9693% (0.90 10.00 1.69 9.31) = 98.156% kept QG2 VAL 83 - QD PHE 45 4.03 +/- 0.38 11.186% * 12.9475% (1.00 1.00 2.26 2.43) = 1.843% kept QD2 LEU 31 - QD PHE 45 8.24 +/- 0.20 0.143% * 0.0833% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.52 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 = 0.975, support = 2.55, residual support = 4.89: QG2 VAL 83 - QE PHE 45 2.24 +/- 0.33 72.366% * 40.4898% (0.98 2.17 2.43) = 64.237% kept QD1 ILE 89 - QE PHE 45 2.67 +/- 0.14 27.519% * 59.2796% (0.97 3.23 9.31) = 35.763% kept QD2 LEU 31 - QE PHE 45 6.79 +/- 0.27 0.115% * 0.2305% (0.61 0.02 0.02) = 0.001% Distance limit 3.45 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 = 17.8: T QG1 VAL 75 - QD PHE 45 2.08 +/- 0.22 99.991% * 99.9034% (1.00 10.00 2.96 17.80) = 100.000% kept QD1 LEU 115 - QD PHE 45 10.14 +/- 0.57 0.009% * 0.0966% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 3.71 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 = 17.8: T HB VAL 75 - QD PHE 45 3.24 +/- 0.26 98.869% * 99.7392% (0.99 10.00 2.00 17.80) = 100.000% kept HG3 LYS+ 74 - QD PHE 45 7.59 +/- 0.36 0.639% * 0.0378% (0.38 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - QD PHE 45 9.32 +/- 0.29 0.197% * 0.0490% (0.49 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - QD PHE 45 10.36 +/- 0.43 0.105% * 0.0651% (0.65 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - QD PHE 45 11.15 +/- 0.55 0.064% * 0.0610% (0.61 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - QD PHE 45 10.73 +/- 0.45 0.096% * 0.0343% (0.34 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - QD PHE 45 12.69 +/- 0.21 0.031% * 0.0136% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 87 (1.32, 6.86, 131.77 ppm): 9 chemical-shift based assignments, quality = 0.635, support = 2.31, residual support = 8.62: T QG2 THR 77 - QD PHE 45 2.97 +/- 0.24 89.638% * 76.1631% (0.65 10.00 2.25 8.48) = 97.248% kept T HB3 ASP- 44 - QD PHE 45 4.48 +/- 0.10 8.287% * 23.2995% (0.20 10.00 4.41 13.49) = 2.751% kept HB3 LEU 80 - QD PHE 45 6.40 +/- 1.09 1.602% * 0.0442% (0.38 1.00 0.02 0.02) = 0.001% QB ALA 88 - QD PHE 45 7.57 +/- 0.24 0.356% * 0.1136% (0.97 1.00 0.02 0.02) = 0.001% HB2 LEU 63 - QD PHE 45 9.69 +/- 0.37 0.082% * 0.0327% (0.28 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD PHE 45 12.45 +/- 0.29 0.018% * 0.0619% (0.53 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD PHE 45 13.28 +/- 0.43 0.012% * 0.0714% (0.61 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD PHE 45 16.28 +/- 0.46 0.004% * 0.1021% (0.87 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD PHE 45 19.67 +/- 0.45 0.001% * 0.1114% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 3.34 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 = 0.752, support = 0.75, residual support = 25.4: QG2 THR 94 - QD PHE 45 3.83 +/- 0.37 77.707% * 67.1270% (0.80 0.75 27.13) = 90.092% kept HG12 ILE 89 - QD PHE 45 4.81 +/- 0.24 22.164% * 25.8744% (0.31 0.75 9.31) = 9.905% kept HB3 LEU 71 - QD PHE 45 13.42 +/- 0.81 0.050% * 2.2157% (0.99 0.02 0.02) = 0.002% HG3 LYS+ 111 - QD PHE 45 13.29 +/- 0.43 0.048% * 0.8390% (0.38 0.02 0.02) = 0.001% HD2 LYS+ 112 - QD PHE 45 16.29 +/- 0.80 0.015% * 2.2355% (1.00 0.02 0.02) = 0.001% HB3 LYS+ 112 - QD PHE 45 16.10 +/- 0.58 0.015% * 1.7084% (0.76 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.02 A, kept. Peak 89 (0.45, 6.68, 130.18 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 2.31, residual support = 17.8: T QG1 VAL 75 - QE PHE 45 2.16 +/- 0.29 99.994% * 99.9191% (0.90 10.00 2.31 17.80) = 100.000% kept QD1 LEU 115 - QE PHE 45 11.43 +/- 0.60 0.006% * 0.0809% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 4.02 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 = 0.556, support = 0.463, residual support = 7.26: HB ILE 89 - QE PHE 45 3.36 +/- 0.32 6.943% * 93.0191% (0.61 0.59 9.31) = 78.008% kept HB VAL 43 - QE PHE 45 2.04 +/- 0.22 93.024% * 1.9568% (0.38 0.02 0.02) = 21.987% kept QD LYS+ 81 - QE PHE 45 9.09 +/- 0.66 0.020% * 1.6092% (0.31 0.02 0.02) = 0.004% QG1 ILE 56 - QE PHE 45 9.60 +/- 0.37 0.010% * 0.8045% (0.15 0.02 0.02) = 0.001% HB2 LYS+ 99 - QE PHE 45 13.07 +/- 0.49 0.002% * 1.4496% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 99 - QE PHE 45 13.40 +/- 0.52 0.001% * 1.1608% (0.22 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 91 (1.95, 6.68, 130.18 ppm): 6 chemical-shift based assignments, quality = 0.448, support = 2.0, residual support = 9.76: HB3 MET 96 - QE PHE 45 2.93 +/- 0.35 99.915% * 93.6218% (0.45 2.00 9.76) = 99.999% kept HB VAL 18 - QE PHE 45 10.68 +/- 0.40 0.055% * 1.4344% (0.69 0.02 0.02) = 0.001% HB2 LEU 40 - QE PHE 45 13.57 +/- 0.34 0.013% * 1.7443% (0.84 0.02 0.02) = 0.000% HB2 LEU 67 - QE PHE 45 13.66 +/- 0.69 0.012% * 0.8585% (0.41 0.02 0.02) = 0.000% HB3 ARG+ 54 - QE PHE 45 16.34 +/- 0.49 0.004% * 1.9277% (0.92 0.02 0.02) = 0.000% HB3 GLU- 14 - QE PHE 45 19.10 +/- 1.09 0.002% * 0.4133% (0.20 0.02 0.02) = 0.000% Distance limit 4.14 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 = 1.96, residual support = 9.76: T HB2 MET 96 - QE PHE 45 3.27 +/- 0.30 96.133% * 96.9850% (0.22 10.00 1.96 9.76) = 99.993% kept QG GLN 90 - QE PHE 45 6.39 +/- 0.91 3.109% * 0.0988% (0.22 1.00 0.02 0.02) = 0.003% HB3 ASP- 76 - QE PHE 45 8.46 +/- 0.29 0.407% * 0.3223% (0.73 1.00 0.02 0.02) = 0.001% T HB3 PHE 72 - QE PHE 45 9.95 +/- 0.68 0.168% * 0.7773% (0.18 10.00 0.02 0.02) = 0.001% HB2 ASP- 105 - QE PHE 45 11.13 +/- 0.34 0.066% * 0.4097% (0.92 1.00 0.02 0.02) = 0.000% HG3 MET 92 - QE PHE 45 11.87 +/- 0.69 0.053% * 0.4283% (0.97 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - QE PHE 45 13.44 +/- 0.57 0.023% * 0.3980% (0.90 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - QE PHE 45 13.15 +/- 0.80 0.027% * 0.2335% (0.53 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - QE PHE 45 16.22 +/- 0.55 0.008% * 0.2871% (0.65 1.00 0.02 0.02) = 0.000% QG GLU- 14 - QE PHE 45 16.78 +/- 1.16 0.007% * 0.0601% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 4.35 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 99.758% * 99.7396% (0.53 10.00 1.00 77.36) = 99.999% kept HZ3 TRP 27 - QE PHE 45 6.04 +/- 0.34 0.242% * 0.2604% (0.69 1.00 0.02 0.02) = 0.001% Distance limit 3.29 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% * 98.1525% (0.65 3.22 77.36) = 100.000% kept HD2 HIS 122 - QE PHE 45 12.76 +/- 0.53 0.003% * 0.8444% (0.90 0.02 0.02) = 0.000% HE22 GLN 116 - QE PHE 45 18.72 +/- 0.98 0.000% * 0.8168% (0.87 0.02 0.02) = 0.000% HE22 GLN 17 - QE PHE 45 17.69 +/- 0.99 0.000% * 0.1863% (0.20 0.02 0.02) = 0.000% Distance limit 3.21 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 = 9.76: HB3 MET 96 - QD PHE 45 4.53 +/- 0.19 98.822% * 96.5080% (0.80 2.00 9.76) = 99.994% kept HB VAL 18 - QD PHE 45 10.14 +/- 0.37 0.824% * 0.4111% (0.34 0.02 0.02) = 0.004% HB2 LEU 40 - QD PHE 45 14.69 +/- 0.31 0.089% * 1.2052% (1.00 0.02 0.02) = 0.001% HB3 ARG+ 54 - QD PHE 45 14.19 +/- 0.48 0.110% * 0.7310% (0.61 0.02 0.02) = 0.001% HB2 LEU 67 - QD PHE 45 13.77 +/- 0.74 0.135% * 0.1860% (0.15 0.02 0.02) = 0.000% HB3 GLU- 14 - QD PHE 45 19.34 +/- 1.00 0.017% * 0.5867% (0.49 0.02 0.02) = 0.000% HG3 MET 11 - QD PHE 45 26.87 +/- 2.14 0.003% * 0.3720% (0.31 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.25 A, kept. Peak 96 (2.22, 6.86, 131.77 ppm): 9 chemical-shift based assignments, quality = 0.871, support = 1.93, residual support = 9.05: HB2 MET 96 - QD PHE 45 5.13 +/- 0.16 84.680% * 63.6003% (0.87 2.00 9.76) = 92.769% kept HB3 ASP- 76 - QD PHE 45 7.11 +/- 0.22 12.347% * 33.9190% (0.92 1.00 0.02) = 7.214% kept HG3 MET 92 - QD PHE 45 10.25 +/- 0.59 1.463% * 0.2501% (0.34 0.02 0.02) = 0.006% HB2 ASP- 105 - QD PHE 45 11.47 +/- 0.24 0.686% * 0.5324% (0.73 0.02 0.02) = 0.006% HB VAL 70 - QD PHE 45 13.82 +/- 0.55 0.230% * 0.3287% (0.45 0.02 0.02) = 0.001% QG GLN 17 - QD PHE 45 13.72 +/- 0.49 0.237% * 0.2752% (0.38 0.02 0.02) = 0.001% HG2 GLU- 100 - QD PHE 45 17.84 +/- 0.56 0.050% * 0.7076% (0.97 0.02 0.02) = 0.001% HB2 GLU- 25 - QD PHE 45 14.78 +/- 0.32 0.151% * 0.2039% (0.28 0.02 0.02) = 0.001% HB2 GLU- 29 - QD PHE 45 14.74 +/- 0.55 0.154% * 0.1828% (0.25 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 2 structures by 0.49 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 99.900% * 99.5701% (0.80 10.00 4.62 77.36) = 100.000% kept HB3 ASP- 86 - QD PHE 45 8.21 +/- 0.43 0.047% * 0.1079% (0.87 1.00 0.02 0.02) = 0.000% HB VAL 107 - QD PHE 45 8.21 +/- 0.28 0.046% * 0.0467% (0.38 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - QD PHE 45 13.26 +/- 0.37 0.003% * 0.0996% (0.80 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - QD PHE 45 12.77 +/- 0.61 0.003% * 0.0557% (0.45 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - QD PHE 45 16.39 +/- 0.36 0.001% * 0.1200% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 3.48 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 2.66 +/- 0.02 99.864% * 99.8423% (0.97 10.00 3.92 77.36) = 100.000% kept HB2 CYS 21 - QD PHE 45 8.10 +/- 0.34 0.131% * 0.0544% (0.53 1.00 0.02 0.02) = 0.000% QE LYS+ 111 - QD PHE 45 13.69 +/- 0.35 0.005% * 0.1032% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 99 (3.95, 6.86, 131.77 ppm): 12 chemical-shift based assignments, quality = 0.687, support = 2.96, residual support = 27.1: HB THR 94 - QD PHE 45 3.78 +/- 0.21 97.216% * 93.8952% (0.69 2.96 27.13) = 99.984% kept QB SER 85 - QD PHE 45 8.11 +/- 0.39 1.065% * 0.8745% (0.95 0.02 0.02) = 0.010% QB SER 48 - QD PHE 45 9.77 +/- 0.40 0.366% * 0.7403% (0.80 0.02 0.02) = 0.003% HA ALA 88 - QD PHE 45 8.19 +/- 0.24 1.020% * 0.1426% (0.15 0.02 0.02) = 0.002% HD2 PRO 52 - QD PHE 45 10.84 +/- 0.25 0.182% * 0.2853% (0.31 0.02 0.02) = 0.001% HA2 GLY 51 - QD PHE 45 13.89 +/- 0.20 0.042% * 0.4864% (0.53 0.02 0.02) = 0.000% HA LYS+ 65 - QD PHE 45 15.49 +/- 0.39 0.022% * 0.8291% (0.90 0.02 0.02) = 0.000% HA ALA 120 - QD PHE 45 17.45 +/- 0.39 0.011% * 0.8922% (0.97 0.02 0.02) = 0.000% QB SER 117 - QD PHE 45 14.25 +/- 0.42 0.036% * 0.2570% (0.28 0.02 0.02) = 0.000% HA2 GLY 16 - QD PHE 45 17.91 +/- 0.42 0.009% * 0.8745% (0.95 0.02 0.02) = 0.000% HA LYS+ 121 - QD PHE 45 17.07 +/- 0.34 0.012% * 0.5607% (0.61 0.02 0.02) = 0.000% HA GLN 32 - QD PHE 45 16.01 +/- 0.25 0.018% * 0.1619% (0.18 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.01 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 2.51 +/- 0.09 98.688% * 92.7673% (0.34 3.81 13.49) = 99.994% kept HB THR 77 - QD PHE 45 5.43 +/- 0.27 1.056% * 0.3973% (0.28 0.02 8.48) = 0.005% HA ASP- 86 - QD PHE 45 9.41 +/- 0.31 0.037% * 1.4006% (0.98 0.02 0.02) = 0.001% HA SER 85 - QD PHE 45 7.99 +/- 0.52 0.102% * 0.3973% (0.28 0.02 0.02) = 0.000% HA TRP 87 - QD PHE 45 7.93 +/- 0.24 0.102% * 0.2205% (0.15 0.02 0.02) = 0.000% HA LEU 104 - QD PHE 45 14.11 +/- 0.25 0.003% * 1.1935% (0.84 0.02 0.02) = 0.000% HA ILE 103 - QD PHE 45 11.34 +/- 0.35 0.012% * 0.2828% (0.20 0.02 0.02) = 0.000% HA GLU- 14 - QD PHE 45 19.77 +/- 0.73 0.000% * 1.4257% (1.00 0.02 0.02) = 0.000% HA ALA 12 - QD PHE 45 24.71 +/- 1.02 0.000% * 1.3789% (0.97 0.02 0.02) = 0.000% HA MET 11 - QD PHE 45 26.51 +/- 1.82 0.000% * 0.5363% (0.38 0.02 0.02) = 0.000% Distance limit 4.41 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 3.22 +/- 0.04 99.598% * 96.5641% (0.25 4.62 77.36) = 99.998% kept HA MET 92 - QD PHE 45 8.66 +/- 0.63 0.327% * 0.4179% (0.25 0.02 0.02) = 0.001% HA VAL 41 - QD PHE 45 10.87 +/- 0.16 0.067% * 1.3420% (0.80 0.02 0.02) = 0.001% HA HIS 122 - QD PHE 45 15.85 +/- 0.59 0.007% * 1.6760% (1.00 0.02 0.02) = 0.000% Distance limit 4.31 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 = 76.5: HN PHE 45 - QD PHE 45 1.97 +/- 0.14 98.320% * 56.0125% (0.45 4.94 77.36) = 98.703% kept HN ASP- 44 - QD PHE 45 4.03 +/- 0.16 1.668% * 43.3940% (0.45 3.83 13.49) = 1.297% kept HN ALA 110 - QD PHE 45 9.09 +/- 0.32 0.011% * 0.3473% (0.69 0.02 0.02) = 0.000% HN GLU- 25 - QD PHE 45 13.01 +/- 0.34 0.001% * 0.2461% (0.49 0.02 0.02) = 0.000% Distance limit 4.29 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 99.992% * 97.6566% (0.98 1.00 77.36) = 100.000% kept QD PHE 72 - HZ PHE 45 10.67 +/- 0.55 0.008% * 1.7284% (0.87 0.02 0.02) = 0.000% HD22 ASN 69 - HZ PHE 45 19.91 +/- 1.01 0.000% * 0.6150% (0.31 0.02 0.02) = 0.000% Distance limit 3.69 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 = 0.696, support = 3.89, residual support = 36.7: HN CYS 50 - HD1 TRP 49 2.15 +/- 0.86 37.832% * 64.8280% (0.98 3.27 4.13) = 53.042% kept HN TRP 49 - HD1 TRP 49 1.99 +/- 0.86 62.167% * 34.9266% (0.38 4.60 73.50) = 46.958% kept HN VAL 83 - HD1 TRP 49 16.90 +/- 1.39 0.001% * 0.2455% (0.61 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 1 structures by 0.06 A, kept. Peak 105 (11.09, 7.35, 128.88 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 2.07, residual support = 73.5: O HE1 TRP 49 - HD1 TRP 49 2.64 +/- 0.00 100.000% *100.0000% (0.84 2.07 73.50) = 100.000% kept Distance limit 3.24 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 = 73.5: O HH2 TRP 49 - HZ2 TRP 49 2.52 +/- 0.00 99.999% * 98.0741% (0.41 1.00 73.50) = 100.000% kept QD PHE 97 - HZ2 TRP 49 17.21 +/- 0.82 0.001% * 0.7362% (0.15 0.02 0.02) = 0.000% HE21 GLN 30 - HZ2 TRP 49 23.87 +/- 1.21 0.000% * 1.1897% (0.25 0.02 0.02) = 0.000% Distance limit 3.26 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 = 73.5: O HE1 TRP 49 - HZ2 TRP 49 2.85 +/- 0.00 100.000% *100.0000% (0.53 1.00 73.50) = 100.000% kept Distance limit 4.03 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 = 73.5: O HZ2 TRP 49 - HH2 TRP 49 2.52 +/- 0.00 100.000% * 98.7227% (1.00 1.00 73.50) = 100.000% kept HN LYS+ 121 - HH2 TRP 49 23.62 +/- 0.64 0.000% * 1.2773% (0.65 0.02 0.02) = 0.000% Distance limit 3.13 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 = 0.915, support = 1.31, residual support = 5.77: QG2 VAL 83 - HZ PHE 45 2.79 +/- 0.67 56.761% * 44.1734% (0.99 1.06 2.43) = 51.444% kept QD1 ILE 89 - HZ PHE 45 2.91 +/- 0.27 42.906% * 55.1531% (0.84 1.57 9.31) = 48.552% kept QD2 LEU 31 - HZ PHE 45 6.85 +/- 0.41 0.333% * 0.6735% (0.80 0.02 0.02) = 0.005% Distance limit 4.19 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 = 3.79, residual support = 73.5: O T HB2 TRP 49 - HD1 TRP 49 3.21 +/- 0.19 99.905% * 99.5547% (0.65 10.00 3.79 73.50) = 100.000% kept HA VAL 75 - HD1 TRP 49 13.63 +/- 1.20 0.021% * 0.0871% (0.57 1.00 0.02 0.02) = 0.000% HA ALA 84 - HD1 TRP 49 13.56 +/- 1.42 0.022% * 0.0690% (0.45 1.00 0.02 0.02) = 0.000% HA2 GLY 109 - HD1 TRP 49 12.96 +/- 1.02 0.029% * 0.0428% (0.28 1.00 0.02 0.02) = 0.000% HD3 PRO 58 - HD1 TRP 49 13.31 +/- 0.42 0.021% * 0.0475% (0.31 1.00 0.02 0.02) = 0.000% HA ILE 119 - HD1 TRP 49 21.55 +/- 0.46 0.001% * 0.1117% (0.73 1.00 0.02 0.02) = 0.000% HA THR 118 - HD1 TRP 49 22.31 +/- 0.48 0.001% * 0.0871% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 4.04 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 = 3.79, residual support = 73.5: O T HB3 TRP 49 - HD1 TRP 49 3.88 +/- 0.04 99.976% * 99.9191% (0.90 10.00 3.79 73.50) = 100.000% kept HB3 PHE 59 - HD1 TRP 49 15.60 +/- 0.57 0.024% * 0.0809% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.50 A, kept. Peak 113 (0.38, 7.35, 128.88 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 4.08, residual support = 17.1: QB ALA 47 - HD1 TRP 49 2.05 +/- 0.88 99.980% * 99.0976% (0.84 4.08 17.06) = 100.000% kept HG2 LYS+ 112 - HD1 TRP 49 16.06 +/- 1.18 0.012% * 0.2185% (0.38 0.02 0.02) = 0.000% QG1 VAL 42 - HD1 TRP 49 15.39 +/- 0.78 0.004% * 0.4228% (0.73 0.02 0.02) = 0.000% QB ALA 64 - HD1 TRP 49 16.61 +/- 0.59 0.003% * 0.2610% (0.45 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 1 structures by 0.06 A, kept. Peak 118 (1.84, 7.49, 115.54 ppm): 13 chemical-shift based assignments, quality = 0.867, support = 0.75, residual support = 3.48: HB3 PRO 52 - HZ2 TRP 49 4.17 +/- 0.26 98.443% * 69.1350% (0.87 1.00 0.75 3.48) = 99.970% kept HG2 ARG+ 54 - HZ2 TRP 49 9.02 +/- 0.69 1.014% * 1.4599% (0.69 1.00 0.02 0.02) = 0.022% HB3 GLN 90 - HZ2 TRP 49 11.04 +/- 0.98 0.381% * 0.9529% (0.45 1.00 0.02 0.02) = 0.005% QB LYS+ 81 - HZ2 TRP 49 14.54 +/- 0.76 0.063% * 0.7977% (0.38 1.00 0.02 0.02) = 0.001% QB LYS+ 106 - HZ2 TRP 49 14.28 +/- 0.53 0.068% * 0.7250% (0.34 1.00 0.02 0.02) = 0.001% T HG LEU 123 - HZ2 TRP 49 24.85 +/- 0.70 0.002% * 18.4360% (0.87 10.00 0.02 0.02) = 0.001% HB3 ASP- 105 - HZ2 TRP 49 20.68 +/- 0.50 0.007% * 1.3749% (0.65 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HZ2 TRP 49 21.77 +/- 0.98 0.006% * 1.2891% (0.61 1.00 0.02 0.02) = 0.000% HB ILE 103 - HZ2 TRP 49 22.79 +/- 0.84 0.004% * 1.5433% (0.73 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HZ2 TRP 49 21.02 +/- 0.76 0.007% * 0.5909% (0.28 1.00 0.02 0.02) = 0.000% HB VAL 41 - HZ2 TRP 49 24.20 +/- 0.63 0.003% * 0.9529% (0.45 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HZ2 TRP 49 26.81 +/- 0.49 0.001% * 1.1182% (0.53 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HZ2 TRP 49 29.47 +/- 0.84 0.001% * 1.6243% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.22 A, kept. Peak 119 (0.38, 7.49, 115.54 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 2.16, residual support = 17.1: QB ALA 47 - HZ2 TRP 49 4.24 +/- 0.09 99.831% * 98.1179% (0.69 2.16 17.06) = 99.999% kept QG1 VAL 42 - HZ2 TRP 49 15.28 +/- 0.48 0.048% * 0.7493% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 112 - HZ2 TRP 49 13.61 +/- 1.04 0.101% * 0.3300% (0.25 0.02 0.02) = 0.000% QB ALA 64 - HZ2 TRP 49 17.57 +/- 0.56 0.021% * 0.8028% (0.61 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.29 A, kept. Peak 120 (2.30, 7.18, 125.21 ppm): 10 chemical-shift based assignments, quality = 0.356, support = 0.73, residual support = 3.38: HG2 PRO 52 - HH2 TRP 49 4.21 +/- 0.42 70.564% * 73.0242% (0.34 0.75 3.48) = 97.251% kept HG2 MET 92 - HH2 TRP 49 5.12 +/- 0.81 29.325% * 4.9520% (0.87 0.02 0.02) = 2.741% kept QG GLU- 114 - HH2 TRP 49 13.32 +/- 0.72 0.081% * 4.5712% (0.80 0.02 0.02) = 0.007% HB2 GLU- 79 - HH2 TRP 49 18.47 +/- 0.98 0.010% * 4.1454% (0.73 0.02 0.02) = 0.001% HB2 ASP- 44 - HH2 TRP 49 17.00 +/- 0.43 0.017% * 0.9998% (0.18 0.02 0.02) = 0.000% QG GLU- 15 - HH2 TRP 49 28.24 +/- 0.96 0.001% * 1.4235% (0.25 0.02 0.02) = 0.000% HG3 GLU- 36 - HH2 TRP 49 37.26 +/- 0.65 0.000% * 4.9520% (0.87 0.02 0.02) = 0.000% QG GLU- 14 - HH2 TRP 49 28.76 +/- 1.09 0.001% * 0.8808% (0.15 0.02 0.02) = 0.000% QB MET 11 - HH2 TRP 49 37.12 +/- 1.47 0.000% * 3.9214% (0.69 0.02 0.02) = 0.000% HG3 GLU- 25 - HH2 TRP 49 31.62 +/- 1.01 0.000% * 1.1298% (0.20 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.02 A, kept. Peak 121 (1.84, 7.18, 125.21 ppm): 13 chemical-shift based assignments, quality = 0.867, support = 2.0, residual support = 3.48: HB3 PRO 52 - HH2 TRP 49 4.21 +/- 0.28 98.730% * 92.8146% (0.87 2.00 3.48) = 99.991% kept HG2 ARG+ 54 - HH2 TRP 49 9.35 +/- 0.47 0.914% * 0.7350% (0.69 0.02 0.02) = 0.007% HB3 GLN 90 - HH2 TRP 49 12.72 +/- 1.29 0.245% * 0.4797% (0.45 0.02 0.02) = 0.001% QB LYS+ 81 - HH2 TRP 49 16.11 +/- 1.00 0.044% * 0.4016% (0.38 0.02 0.02) = 0.000% QB LYS+ 106 - HH2 TRP 49 15.64 +/- 0.57 0.044% * 0.3650% (0.34 0.02 0.02) = 0.000% HB3 ASP- 105 - HH2 TRP 49 22.08 +/- 0.55 0.005% * 0.6922% (0.65 0.02 0.02) = 0.000% HG12 ILE 103 - HH2 TRP 49 23.56 +/- 0.69 0.004% * 0.6490% (0.61 0.02 0.02) = 0.000% HB ILE 103 - HH2 TRP 49 24.47 +/- 0.55 0.003% * 0.7770% (0.73 0.02 0.02) = 0.000% HG LEU 123 - HH2 TRP 49 25.90 +/- 0.81 0.002% * 0.9281% (0.87 0.02 0.02) = 0.000% QB LYS+ 66 - HH2 TRP 49 22.22 +/- 0.80 0.005% * 0.2975% (0.28 0.02 0.02) = 0.000% HB VAL 41 - HH2 TRP 49 26.18 +/- 0.92 0.002% * 0.4797% (0.45 0.02 0.02) = 0.000% QB LYS+ 33 - HH2 TRP 49 28.67 +/- 0.63 0.001% * 0.5629% (0.53 0.02 0.02) = 0.000% HG3 PRO 68 - HH2 TRP 49 31.01 +/- 0.88 0.001% * 0.8177% (0.76 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 2 structures by 0.18 A, kept. Peak 122 (3.36, 7.32, 132.31 ppm): 5 chemical-shift based assignments, quality = 0.249, support = 2.31, residual support = 19.4: O QB PHE 55 - QD PHE 55 2.14 +/- 0.00 99.684% * 94.1725% (0.25 2.31 19.40) = 99.994% kept HD2 ARG+ 54 - QD PHE 55 6.31 +/- 0.83 0.214% * 1.9830% (0.61 0.02 2.32) = 0.005% HB3 CYS 53 - QD PHE 55 7.91 +/- 0.76 0.049% * 1.7201% (0.53 0.02 0.02) = 0.001% HD3 PRO 93 - QD PHE 55 8.20 +/- 1.12 0.053% * 1.1152% (0.34 0.02 0.02) = 0.001% HD3 PRO 68 - QD PHE 55 18.54 +/- 0.67 0.000% * 1.0091% (0.31 0.02 0.02) = 0.000% Distance limit 3.49 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 = 0.848, support = 1.74, residual support = 18.0: HA PHE 55 - QD PHE 55 3.23 +/- 0.29 92.532% * 48.3447% (0.84 1.76 19.40) = 92.360% kept HA ALA 110 - QD PHE 55 5.18 +/- 0.63 7.329% * 50.4867% (1.00 1.54 0.49) = 7.640% kept HA VAL 107 - QD PHE 55 10.29 +/- 0.56 0.102% * 0.2242% (0.34 0.02 0.02) = 0.000% HA GLN 90 - QD PHE 55 15.93 +/- 0.87 0.009% * 0.6343% (0.97 0.02 0.02) = 0.000% HA ALA 91 - QD PHE 55 13.78 +/- 1.10 0.022% * 0.1463% (0.22 0.02 0.02) = 0.000% HA VAL 42 - QD PHE 55 16.30 +/- 0.56 0.007% * 0.1639% (0.25 0.02 0.02) = 0.000% Distance limit 3.88 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 = 0.719, support = 0.575, residual support = 0.593: QB ALA 110 - QD PHE 55 4.04 +/- 0.54 82.868% * 33.7160% (0.80 1.00 0.46 0.49) = 83.561% kept HB3 LEU 115 - QD PHE 55 5.73 +/- 0.73 16.204% * 33.6723% (0.31 1.00 1.18 1.14) = 16.318% kept T QG LYS+ 66 - QD PHE 55 12.24 +/- 1.08 0.157% * 17.4385% (0.95 10.00 0.02 0.02) = 0.082% QB ALA 61 - QD PHE 55 9.38 +/- 0.40 0.647% * 1.7791% (0.97 1.00 0.02 0.02) = 0.034% T HG LEU 67 - QD PHE 55 17.43 +/- 1.53 0.018% * 4.1042% (0.22 10.00 0.02 0.02) = 0.002% HB3 LEU 67 - QD PHE 55 17.86 +/- 0.69 0.012% * 1.8435% (1.00 1.00 0.02 0.02) = 0.001% HD3 LYS+ 121 - QD PHE 55 14.68 +/- 0.68 0.041% * 0.3648% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 73 - QD PHE 55 19.74 +/- 0.65 0.007% * 1.4761% (0.80 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD PHE 55 16.55 +/- 0.58 0.020% * 0.3228% (0.18 1.00 0.02 0.02) = 0.000% HG LEU 80 - QD PHE 55 21.51 +/- 1.00 0.004% * 1.5398% (0.84 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD PHE 55 21.44 +/- 0.73 0.004% * 1.3386% (0.73 1.00 0.02 0.02) = 0.000% HG LEU 40 - QD PHE 55 19.04 +/- 0.62 0.009% * 0.5690% (0.31 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QD PHE 55 21.06 +/- 1.21 0.005% * 0.5690% (0.31 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD PHE 55 25.14 +/- 1.20 0.002% * 1.2663% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 1 structures by 0.25 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 125 (0.58, 7.32, 132.31 ppm): 7 chemical-shift based assignments, quality = 0.861, support = 0.0198, residual support = 1.11: QD2 LEU 115 - QD PHE 55 4.64 +/- 0.28 97.166% * 6.9139% (0.87 1.00 0.02 1.14) = 97.223% kept QD1 LEU 63 - QD PHE 55 9.42 +/- 0.56 1.540% * 7.9528% (1.00 1.00 0.02 0.02) = 1.772% kept QD2 LEU 63 - QD PHE 55 10.23 +/- 1.14 1.157% * 4.1935% (0.53 1.00 0.02 0.02) = 0.702% T QD2 LEU 80 - QD PHE 55 18.86 +/- 0.69 0.023% * 66.5753% (0.84 10.00 0.02 0.02) = 0.219% QD1 LEU 73 - QD PHE 55 17.51 +/- 0.53 0.036% * 7.9528% (1.00 1.00 0.02 0.02) = 0.042% QD1 LEU 104 - QD PHE 55 16.64 +/- 0.57 0.050% * 4.8344% (0.61 1.00 0.02 0.02) = 0.035% QG1 VAL 83 - QD PHE 55 18.33 +/- 0.73 0.028% * 1.5774% (0.20 1.00 0.02 0.02) = 0.006% Distance limit 3.96 A violated in 11 structures by 0.66 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 3.21 +/- 0.54 99.970% * 72.5341% (0.99 0.02 0.02) = 99.989% kept HB3 TRP 49 - QE PHE 95 13.56 +/- 0.38 0.030% * 27.4659% (0.38 0.02 0.02) = 0.011% Distance limit 3.90 A violated in 1 structures by 0.05 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 = 0.334, support = 2.37, residual support = 37.3: HB VAL 107 - QE PHE 95 4.57 +/- 0.34 72.410% * 37.2767% (0.28 1.00 2.86 45.46) = 81.868% kept T HB3 ASP- 62 - QE PHE 95 6.59 +/- 0.71 10.335% * 46.6746% (0.57 10.00 0.18 0.02) = 14.631% kept HB3 PHE 45 - QE PHE 95 6.84 +/- 0.55 8.174% * 7.5972% (0.69 1.00 0.24 1.89) = 1.883% kept T QE LYS+ 112 - QE PHE 95 6.79 +/- 0.88 8.245% * 6.4427% (0.69 10.00 0.02 0.02) = 1.611% kept HG3 MET 96 - QE PHE 95 9.80 +/- 0.21 0.759% * 0.1856% (0.20 1.00 0.02 11.99) = 0.004% HB3 ASP- 86 - QE PHE 95 14.72 +/- 0.54 0.070% * 0.8872% (0.95 1.00 0.02 0.02) = 0.002% HG2 GLU- 29 - QE PHE 95 20.96 +/- 0.66 0.008% * 0.9359% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 4.38 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 = 0.647, residual support = 0.927: QG1 ILE 56 - QE PHE 95 2.02 +/- 0.57 99.028% * 74.5092% (0.53 0.65 0.93) = 99.974% kept HG3 PRO 93 - QE PHE 95 6.42 +/- 0.69 0.805% * 1.6414% (0.38 0.02 0.02) = 0.018% HB3 MET 92 - QE PHE 95 8.68 +/- 0.60 0.091% * 3.5019% (0.80 0.02 0.02) = 0.004% QD LYS+ 106 - QE PHE 95 9.79 +/- 0.54 0.026% * 4.3636% (1.00 0.02 0.02) = 0.002% HB2 LEU 73 - QE PHE 95 9.90 +/- 0.52 0.022% * 4.0371% (0.92 0.02 0.02) = 0.001% HD2 LYS+ 111 - QE PHE 95 10.33 +/- 0.76 0.014% * 3.0041% (0.69 0.02 0.02) = 0.001% QD LYS+ 99 - QE PHE 95 13.74 +/- 0.57 0.005% * 4.3733% (1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE PHE 95 13.15 +/- 0.72 0.005% * 1.7979% (0.41 0.02 0.02) = 0.000% HB3 LYS+ 99 - QE PHE 95 14.91 +/- 0.74 0.003% * 1.7979% (0.41 0.02 0.02) = 0.000% QD LYS+ 102 - QE PHE 95 16.62 +/- 0.90 0.001% * 0.9737% (0.22 0.02 0.02) = 0.000% Distance limit 4.24 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 = 45.4: QG2 VAL 107 - QE PHE 95 3.32 +/- 0.51 96.307% * 96.0348% (0.69 1.00 2.61 45.46) = 99.981% kept QG2 THR 94 - QE PHE 95 6.24 +/- 0.14 3.002% * 0.3650% (0.34 1.00 0.02 14.16) = 0.012% T QB ALA 20 - QE PHE 95 9.52 +/- 0.73 0.288% * 1.6511% (0.15 10.00 0.02 0.02) = 0.005% HB3 LYS+ 112 - QE PHE 95 8.92 +/- 0.95 0.294% * 0.4016% (0.38 1.00 0.02 0.02) = 0.001% HG13 ILE 103 - QE PHE 95 12.02 +/- 0.39 0.061% * 1.0677% (1.00 1.00 0.02 0.02) = 0.001% HG2 LYS+ 121 - QE PHE 95 12.48 +/- 0.82 0.047% * 0.4798% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.02 A, kept. Peak 131 (0.58, 7.33, 131.79 ppm): 7 chemical-shift based assignments, quality = 0.928, support = 1.18, residual support = 3.09: QD1 LEU 63 - QE PHE 95 4.08 +/- 0.62 56.747% * 34.8263% (1.00 1.00 0.96 2.67) = 54.703% kept QD2 LEU 115 - QE PHE 95 4.61 +/- 0.47 32.326% * 47.1974% (0.87 1.00 1.50 3.67) = 42.231% kept QD2 LEU 63 - QE PHE 95 5.75 +/- 0.79 10.367% * 10.6092% (0.53 1.00 0.56 2.67) = 3.044% kept T QD2 LEU 80 - QE PHE 95 12.44 +/- 0.89 0.088% * 6.0597% (0.84 10.00 0.02 0.02) = 0.015% QD1 LEU 73 - QE PHE 95 10.30 +/- 0.51 0.246% * 0.7239% (1.00 1.00 0.02 0.02) = 0.005% QD1 LEU 104 - QE PHE 95 11.71 +/- 0.64 0.111% * 0.4400% (0.61 1.00 0.02 0.02) = 0.001% QG1 VAL 83 - QE PHE 95 11.75 +/- 0.76 0.115% * 0.1436% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.05 A, kept. Peak 132 (0.41, 7.33, 131.79 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 1.43, residual support = 3.67: T QD1 LEU 115 - QE PHE 95 3.54 +/- 0.73 95.224% * 99.6886% (0.34 10.00 1.43 3.67) = 99.992% kept QB ALA 64 - QE PHE 95 7.25 +/- 0.61 2.775% * 0.2307% (0.57 1.00 0.02 0.02) = 0.007% QG1 VAL 75 - QE PHE 95 7.81 +/- 0.90 2.001% * 0.0806% (0.20 1.00 0.02 0.02) = 0.002% Distance limit 3.94 A violated in 0 structures by 0.11 A, kept. Peak 133 (7.62, 7.29, 132.36 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 1.14, residual support = 71.2: O QE PHE 60 - QD PHE 60 2.23 +/- 0.00 99.267% * 96.3972% (0.84 1.14 71.23) = 99.998% kept HN LEU 63 - QD PHE 60 5.12 +/- 0.31 0.730% * 0.3128% (0.15 0.02 9.42) = 0.002% HZ2 TRP 87 - QD PHE 60 13.31 +/- 0.54 0.002% * 1.8180% (0.90 0.02 0.02) = 0.000% HD21 ASN 28 - QD PHE 60 16.29 +/- 0.50 0.001% * 1.4720% (0.73 0.02 0.02) = 0.000% Distance limit 3.39 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 = 3.88, residual support = 71.2: O T HB3 PHE 60 - QD PHE 60 2.62 +/- 0.10 99.686% * 99.7227% (0.73 10.00 3.88 71.23) = 100.000% kept QE LYS+ 65 - QD PHE 60 7.33 +/- 0.92 0.274% * 0.0241% (0.18 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - QD PHE 60 12.71 +/- 0.67 0.008% * 0.0723% (0.53 1.00 0.02 0.02) = 0.000% HB2 PHE 97 - QD PHE 60 10.86 +/- 0.49 0.020% * 0.0212% (0.15 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - QD PHE 60 12.90 +/- 0.44 0.007% * 0.0186% (0.14 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - QD PHE 60 15.05 +/- 0.39 0.003% * 0.0468% (0.34 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - QD PHE 60 18.25 +/- 0.96 0.001% * 0.0943% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.89 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 = 0.838, support = 0.0198, residual support = 0.914: QD2 LEU 73 - QD PHE 60 6.82 +/- 0.53 54.850% * 16.8689% (0.84 1.00 0.02 0.02) = 49.049% kept QD1 ILE 56 - QD PHE 60 7.21 +/- 0.23 39.338% * 20.0170% (0.99 1.00 0.02 2.16) = 41.743% kept T QG1 VAL 41 - QD PHE 60 10.42 +/- 0.35 4.329% * 35.3689% (0.18 10.00 0.02 0.02) = 8.117% kept HG LEU 31 - QD PHE 60 13.68 +/- 0.69 0.867% * 13.8726% (0.69 1.00 0.02 0.02) = 0.637% HG3 LYS+ 121 - QD PHE 60 14.41 +/- 0.82 0.616% * 13.8726% (0.69 1.00 0.02 0.02) = 0.453% Distance limit 3.57 A violated in 20 structures by 2.58 A, eliminated. Peak unassigned. Peak 139 (0.40, 7.29, 132.36 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 1.27, residual support = 2.86: QB ALA 64 - QD PHE 60 3.91 +/- 0.19 100.000% *100.0000% (0.95 1.27 2.86) = 100.000% kept Distance limit 3.50 A violated in 1 structures by 0.42 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 3.54 +/- 0.32 99.536% * 99.3280% (0.97 4.10 62.64) = 99.998% kept HN LEU 115 - QD PHE 97 9.07 +/- 0.31 0.406% * 0.4847% (0.97 0.02 0.02) = 0.002% HN ASP- 113 - QD PHE 97 12.53 +/- 0.18 0.056% * 0.0994% (0.20 0.02 0.02) = 0.000% HN ALA 12 - QD PHE 97 23.20 +/- 1.92 0.002% * 0.0880% (0.18 0.02 0.02) = 0.000% Distance limit 4.14 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 = 0.643, support = 0.0199, residual support = 0.0199: HA THR 118 - QD PHE 97 4.96 +/- 0.25 76.936% * 16.5844% (0.61 0.02 0.02) = 73.109% kept HA ILE 119 - QD PHE 97 6.30 +/- 0.65 21.849% * 20.8964% (0.76 0.02 0.02) = 26.160% kept HA VAL 75 - QD PHE 97 13.08 +/- 0.87 0.254% * 14.3858% (0.53 0.02 0.02) = 0.209% HA ALA 84 - QD PHE 97 13.15 +/- 0.69 0.236% * 13.3093% (0.49 0.02 0.02) = 0.180% HA2 GLY 109 - QD PHE 97 12.23 +/- 0.31 0.345% * 8.4394% (0.31 0.02 0.02) = 0.167% HD3 PRO 58 - QD PHE 97 12.07 +/- 0.25 0.366% * 7.6024% (0.28 0.02 0.02) = 0.159% HB2 TRP 49 - QD PHE 97 20.90 +/- 0.71 0.014% * 18.7822% (0.69 0.02 0.02) = 0.015% Distance limit 3.81 A violated in 20 structures by 0.92 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 2.32 +/- 0.10 99.408% * 99.6874% (0.90 10.00 2.44 62.64) = 100.000% kept QE LYS+ 106 - QD PHE 97 6.85 +/- 0.77 0.205% * 0.1051% (0.95 1.00 0.02 10.68) = 0.000% QE LYS+ 99 - QD PHE 97 6.62 +/- 1.15 0.322% * 0.0220% (0.20 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - QD PHE 97 8.32 +/- 0.91 0.063% * 0.0890% (0.80 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - QD PHE 97 14.32 +/- 0.61 0.002% * 0.0964% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 4.12 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 2.65 +/- 0.11 99.953% * 99.7112% (1.00 10.00 2.74 62.64) = 100.000% kept HB2 GLU- 100 - QD PHE 97 10.96 +/- 0.80 0.022% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - QD PHE 97 11.21 +/- 0.23 0.018% * 0.0962% (0.97 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - QD PHE 97 13.78 +/- 0.28 0.005% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% QG GLU- 79 - QD PHE 97 17.31 +/- 0.78 0.001% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 144 (1.10, 7.13, 131.79 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 0.987, residual support = 2.48: QG1 VAL 107 - QD PHE 97 4.06 +/- 0.17 95.741% * 93.5561% (0.84 0.99 2.48) = 99.954% kept HG13 ILE 119 - QD PHE 97 7.30 +/- 0.97 4.014% * 0.9329% (0.41 0.02 0.02) = 0.042% HB3 LEU 31 - QD PHE 97 11.99 +/- 0.59 0.151% * 1.0174% (0.45 0.02 0.02) = 0.002% HD3 LYS+ 112 - QD PHE 97 14.05 +/- 1.11 0.064% * 2.2243% (0.98 0.02 0.02) = 0.002% QG1 VAL 24 - QD PHE 97 15.79 +/- 0.74 0.031% * 2.2693% (1.00 0.02 0.02) = 0.001% Distance limit 3.58 A violated in 4 structures by 0.48 A, kept. Peak 145 (1.02, 7.13, 131.79 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 3.3, residual support = 18.2: HB2 LEU 104 - QD PHE 97 4.10 +/- 0.20 92.315% * 98.1982% (0.69 3.30 18.18) = 99.946% kept QD1 ILE 119 - QD PHE 97 7.23 +/- 0.57 3.797% * 0.8200% (0.95 0.02 0.02) = 0.034% QG2 VAL 108 - QD PHE 97 7.17 +/- 0.35 3.582% * 0.4561% (0.53 0.02 0.02) = 0.018% HB VAL 75 - QD PHE 97 11.15 +/- 0.98 0.306% * 0.5258% (0.61 0.02 0.02) = 0.002% Distance limit 3.72 A violated in 3 structures by 0.38 A, kept. Peak 146 (0.20, 7.13, 131.79 ppm): 2 chemical-shift based assignments, quality = 0.201, support = 0.02, residual support = 0.02: QG2 THR 118 - QD PHE 97 2.51 +/- 0.40 98.605% * 36.7154% (0.20 0.02 0.02) = 97.619% kept QG2 VAL 70 - QD PHE 97 5.17 +/- 0.81 1.395% * 63.2846% (0.34 0.02 0.02) = 2.381% kept Distance limit 3.85 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 7.95 +/- 0.67 95.320% * 85.0969% (1.00 0.02 0.02) = 99.148% kept QB ALA 47 - QD PHE 97 13.32 +/- 0.55 4.680% * 14.9031% (0.18 0.02 0.02) = 0.852% Distance limit 4.15 A violated in 20 structures by 3.80 A, eliminated. Peak unassigned. Peak 148 (8.40, 7.19, 131.79 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 2.19, residual support = 24.5: HN LEU 115 - QD PHE 59 4.75 +/- 0.29 93.577% * 98.7524% (0.97 2.19 24.51) = 99.972% kept HN PHE 97 - QD PHE 59 9.11 +/- 0.30 2.017% * 0.8998% (0.97 0.02 0.02) = 0.020% HN ASP- 113 - QD PHE 59 7.96 +/- 0.31 4.402% * 0.1845% (0.20 0.02 0.02) = 0.009% HN ALA 12 - QD PHE 59 24.64 +/- 1.13 0.005% * 0.1633% (0.18 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 5 structures by 0.44 A, kept. Peak 149 (4.37, 7.19, 131.79 ppm): 7 chemical-shift based assignments, quality = 0.607, support = 2.64, residual support = 54.9: HA PHE 59 - QD PHE 59 3.02 +/- 0.46 90.343% * 69.5302% (0.61 2.70 56.40) = 96.047% kept HA ILE 56 - QD PHE 59 4.58 +/- 0.91 9.271% * 27.8528% (0.61 1.08 19.03) = 3.948% kept HA ASP- 113 - QD PHE 59 8.21 +/- 0.24 0.298% * 0.8460% (1.00 0.02 0.02) = 0.004% HA LEU 123 - QD PHE 59 10.47 +/- 0.49 0.065% * 0.4127% (0.49 0.02 0.02) = 0.000% HA LYS+ 99 - QD PHE 59 13.87 +/- 0.29 0.012% * 0.6789% (0.80 0.02 0.02) = 0.000% HA TRP 87 - QD PHE 59 14.85 +/- 0.44 0.009% * 0.1308% (0.15 0.02 0.02) = 0.000% HA ASN 35 - QD PHE 59 19.02 +/- 0.57 0.002% * 0.5485% (0.65 0.02 0.02) = 0.000% Distance limit 3.88 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 = 0.993, support = 2.19, residual support = 18.9: T HA ILE 119 - QD PHE 59 4.62 +/- 0.26 87.830% * 57.7052% (1.00 10.00 2.25 19.58) = 91.736% kept T HA THR 118 - QD PHE 59 6.60 +/- 0.24 10.835% * 42.1368% (0.95 10.00 1.54 10.81) = 8.263% kept HA2 GLY 109 - QD PHE 59 9.93 +/- 0.55 0.963% * 0.0397% (0.69 1.00 0.02 0.02) = 0.001% HA ALA 84 - QD PHE 59 14.33 +/- 0.52 0.107% * 0.0502% (0.87 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - QD PHE 59 16.48 +/- 0.37 0.045% * 0.0567% (0.98 1.00 0.02 0.02) = 0.000% HA VAL 75 - QD PHE 59 12.92 +/- 0.91 0.220% * 0.0114% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 2 structures by 0.41 A, kept. Peak 151 (3.32, 7.19, 131.79 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 2.44, residual support = 56.4: O HB2 PHE 59 - QD PHE 59 2.54 +/- 0.10 99.698% * 97.5749% (0.97 2.44 56.40) = 99.998% kept QB PHE 55 - QD PHE 59 7.34 +/- 0.55 0.203% * 0.6343% (0.76 0.02 0.02) = 0.001% HB3 CYS 53 - QD PHE 59 9.00 +/- 0.44 0.053% * 0.3721% (0.45 0.02 0.02) = 0.000% HD3 PRO 93 - QD PHE 59 10.07 +/- 0.40 0.027% * 0.5369% (0.65 0.02 0.02) = 0.000% HD3 PRO 68 - QD PHE 59 11.55 +/- 0.67 0.012% * 0.5701% (0.69 0.02 0.02) = 0.000% HD2 ARG+ 54 - QD PHE 59 12.81 +/- 0.53 0.006% * 0.3115% (0.38 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 152 (3.17, 7.19, 131.79 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 2.86, residual support = 56.4: O HB3 PHE 59 - QD PHE 59 2.40 +/- 0.17 99.999% * 99.7768% (0.97 2.86 56.40) = 100.000% kept HB3 TRP 49 - QD PHE 59 16.03 +/- 0.45 0.001% * 0.2232% (0.31 0.02 0.02) = 0.000% Distance limit 3.55 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 = 0.804, support = 0.02, residual support = 15.6: HB2 GLN 116 - QD PHE 59 6.65 +/- 0.42 57.673% * 20.2947% (0.65 0.02 0.02) = 48.267% kept HB2 PRO 58 - QD PHE 59 7.33 +/- 0.07 32.268% * 31.0944% (0.99 0.02 37.72) = 41.376% kept HB3 PHE 97 - QD PHE 59 9.00 +/- 0.40 9.901% * 25.1208% (0.80 0.02 0.02) = 10.256% kept HB2 GLU- 100 - QD PHE 59 18.17 +/- 0.36 0.138% * 16.5055% (0.53 0.02 0.02) = 0.094% HG3 GLU- 25 - QD PHE 59 24.82 +/- 0.72 0.021% * 6.9845% (0.22 0.02 0.02) = 0.006% Distance limit 3.98 A violated in 20 structures by 2.06 A, eliminated. Peak unassigned. Peak 154 (1.72, 7.19, 131.79 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 1.97, residual support = 19.0: T QG1 ILE 56 - QD PHE 59 3.29 +/- 0.79 99.551% * 99.7160% (0.97 10.00 1.97 19.03) = 100.000% kept QD LYS+ 106 - QD PHE 59 10.23 +/- 0.47 0.210% * 0.0357% (0.34 1.00 0.02 0.02) = 0.000% HB ILE 89 - QD PHE 59 13.29 +/- 0.48 0.044% * 0.0838% (0.80 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD PHE 59 13.94 +/- 0.78 0.032% * 0.1045% (1.00 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - QD PHE 59 12.45 +/- 0.56 0.057% * 0.0393% (0.38 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QD PHE 59 11.81 +/- 0.89 0.107% * 0.0207% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.03 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 = 0.6, support = 2.32, residual support = 24.5: HB3 LEU 115 - QD PHE 59 2.22 +/- 0.73 74.594% * 70.8456% (0.65 2.25 24.51) = 90.458% kept HG LEU 115 - QD PHE 59 3.40 +/- 0.99 25.040% * 22.2547% (0.15 2.96 24.51) = 9.538% kept QB ALA 61 - QD PHE 59 6.05 +/- 0.14 0.109% * 0.6687% (0.69 0.02 0.02) = 0.001% QB ALA 110 - QD PHE 59 6.72 +/- 0.62 0.137% * 0.4364% (0.45 0.02 0.02) = 0.001% QG LYS+ 66 - QD PHE 59 7.08 +/- 0.85 0.063% * 0.9395% (0.97 0.02 0.02) = 0.001% QB ALA 120 - QD PHE 59 7.28 +/- 0.24 0.036% * 0.1502% (0.15 0.02 0.02) = 0.000% HB3 LEU 67 - QD PHE 59 10.18 +/- 0.95 0.006% * 0.8131% (0.84 0.02 0.02) = 0.000% HG LEU 67 - QD PHE 59 9.92 +/- 1.35 0.010% * 0.5122% (0.53 0.02 0.02) = 0.000% HG LEU 40 - QD PHE 59 11.14 +/- 0.36 0.003% * 0.6297% (0.65 0.02 0.02) = 0.000% HG LEU 73 - QD PHE 59 12.42 +/- 0.82 0.002% * 0.9713% (1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD PHE 59 14.83 +/- 0.86 0.000% * 0.3654% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD PHE 59 18.07 +/- 1.07 0.000% * 0.9395% (0.97 0.02 0.02) = 0.000% HG LEU 80 - QD PHE 59 16.75 +/- 1.31 0.000% * 0.4738% (0.49 0.02 0.02) = 0.000% Distance limit 4.37 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 = 0.473, support = 2.56, residual support = 17.0: T HG13 ILE 119 - QD PHE 59 3.16 +/- 0.54 75.537% * 64.6388% (0.41 10.00 2.90 19.58) = 85.467% kept T QG1 VAL 107 - QD PHE 59 4.04 +/- 0.35 23.732% * 34.9794% (0.84 10.00 0.53 1.51) = 14.531% kept HD3 LYS+ 112 - QD PHE 59 7.76 +/- 1.36 0.724% * 0.1541% (0.98 1.00 0.02 0.02) = 0.002% QG1 VAL 24 - QD PHE 59 17.60 +/- 1.02 0.003% * 0.1572% (1.00 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - QD PHE 59 17.27 +/- 0.80 0.003% * 0.0705% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.01 A, kept. Peak 157 (0.82, 7.19, 131.79 ppm): 3 chemical-shift based assignments, quality = 0.875, support = 0.02, residual support = 0.02: QD2 LEU 123 - QD PHE 59 8.49 +/- 0.38 63.920% * 60.0043% (0.98 0.02 0.02) = 83.149% kept HG3 LYS+ 121 - QD PHE 59 9.82 +/- 0.37 27.412% * 22.9752% (0.38 0.02 0.02) = 13.653% kept HB3 LEU 104 - QD PHE 59 11.87 +/- 0.30 8.667% * 17.0205% (0.28 0.02 0.02) = 3.198% kept Distance limit 4.15 A violated in 20 structures by 3.71 A, eliminated. Peak unassigned. Peak 158 (0.59, 7.19, 131.79 ppm): 7 chemical-shift based assignments, quality = 0.972, support = 3.59, residual support = 21.4: QD2 LEU 115 - QD PHE 59 2.51 +/- 0.86 58.872% * 78.5178% (0.98 3.98 24.51) = 86.536% kept QD1 LEU 63 - QD PHE 59 2.78 +/- 0.37 35.697% * 20.1268% (0.92 1.08 1.24) = 13.450% kept QD2 LEU 63 - QD PHE 59 3.89 +/- 0.71 5.411% * 0.1371% (0.34 0.02 1.24) = 0.014% QD1 LEU 104 - QD PHE 59 10.57 +/- 0.51 0.011% * 0.3219% (0.80 0.02 0.02) = 0.000% QD1 LEU 73 - QD PHE 59 11.62 +/- 0.60 0.006% * 0.3711% (0.92 0.02 0.02) = 0.000% QD2 LEU 80 - QD PHE 59 14.91 +/- 0.78 0.001% * 0.3880% (0.97 0.02 0.02) = 0.000% QG1 VAL 83 - QD PHE 59 13.99 +/- 0.94 0.002% * 0.1371% (0.34 0.02 0.02) = 0.000% Distance limit 3.71 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 = 3.84, residual support = 24.5: T QD1 LEU 115 - QD PHE 59 2.91 +/- 0.45 98.732% * 99.9042% (0.84 10.00 3.84 24.51) = 100.000% kept QB ALA 64 - QD PHE 59 6.69 +/- 0.39 1.208% * 0.0185% (0.15 1.00 0.02 0.02) = 0.000% QG1 VAL 75 - QD PHE 59 10.57 +/- 1.11 0.059% * 0.0774% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.75 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 = 24.5: T HA LEU 115 - QE PHE 59 2.39 +/- 0.45 99.515% * 98.8229% (0.73 10.00 1.50 24.51) = 99.999% kept HA GLU- 114 - QE PHE 59 6.40 +/- 0.57 0.410% * 0.1811% (1.00 1.00 0.02 0.02) = 0.001% T HA ARG+ 54 - QE PHE 59 11.89 +/- 0.36 0.010% * 0.3591% (0.20 10.00 0.02 0.02) = 0.000% HA CYS 53 - QE PHE 59 9.03 +/- 0.52 0.055% * 0.0318% (0.18 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QE PHE 59 15.08 +/- 1.07 0.004% * 0.1779% (0.98 1.00 0.02 0.02) = 0.000% HA ALA 34 - QE PHE 59 15.69 +/- 0.73 0.003% * 0.1574% (0.87 1.00 0.02 0.02) = 0.000% HA ASN 28 - QE PHE 59 17.59 +/- 1.12 0.002% * 0.1246% (0.69 1.00 0.02 0.02) = 0.000% HA THR 26 - QE PHE 59 19.60 +/- 1.11 0.001% * 0.1453% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.96 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 = 1.82, residual support = 10.8: T HB THR 118 - QE PHE 59 2.45 +/- 0.52 99.974% * 99.7402% (0.95 10.00 1.82 10.81) = 100.000% kept HA ILE 89 - QE PHE 59 12.18 +/- 0.66 0.017% * 0.0701% (0.61 1.00 0.02 0.02) = 0.000% HB THR 39 - QE PHE 59 14.81 +/- 0.71 0.005% * 0.0518% (0.45 1.00 0.02 0.02) = 0.000% HB3 SER 37 - QE PHE 59 17.44 +/- 0.74 0.002% * 0.0701% (0.61 1.00 0.02 0.02) = 0.000% QB SER 13 - QE PHE 59 19.59 +/- 1.07 0.001% * 0.0475% (0.41 1.00 0.02 0.02) = 0.000% HB3 SER 82 - QE PHE 59 19.33 +/- 1.20 0.001% * 0.0202% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 162 (2.42, 7.26, 128.86 ppm): 7 chemical-shift based assignments, quality = 0.8, support = 0.749, residual support = 1.51: HB VAL 107 - QE PHE 59 3.23 +/- 0.64 94.899% * 89.7345% (0.80 0.75 1.51) = 99.916% kept QE LYS+ 112 - QE PHE 59 7.58 +/- 1.34 1.821% * 2.9818% (1.00 0.02 0.02) = 0.064% HB3 ASP- 62 - QE PHE 59 6.14 +/- 0.78 3.117% * 0.4044% (0.14 0.02 6.65) = 0.015% HB3 PHE 45 - QE PHE 59 10.34 +/- 0.98 0.146% * 2.9818% (1.00 0.02 0.02) = 0.005% HB3 ASP- 86 - QE PHE 59 15.88 +/- 1.19 0.011% * 1.3398% (0.45 0.02 0.02) = 0.000% QG GLN 32 - QE PHE 59 18.64 +/- 1.02 0.004% * 0.7452% (0.25 0.02 0.02) = 0.000% HG2 GLU- 29 - QE PHE 59 21.96 +/- 1.02 0.001% * 1.8126% (0.61 0.02 0.02) = 0.000% Distance limit 4.53 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 = 4.13, residual support = 19.6: HG12 ILE 119 - QE PHE 59 2.69 +/- 0.48 98.001% * 96.1357% (0.73 4.13 19.58) = 99.987% kept HB2 ASP- 44 - QE PHE 59 6.39 +/- 1.30 1.750% * 0.6352% (0.99 0.02 0.02) = 0.012% HB3 PHE 72 - QE PHE 59 8.91 +/- 1.21 0.218% * 0.6395% (1.00 0.02 0.02) = 0.001% QG GLN 90 - QE PHE 59 13.90 +/- 0.77 0.008% * 0.6282% (0.98 0.02 0.02) = 0.000% QG GLU- 15 - QE PHE 59 14.62 +/- 1.01 0.007% * 0.6063% (0.95 0.02 0.02) = 0.000% HG3 MET 92 - QE PHE 59 13.21 +/- 0.63 0.011% * 0.1598% (0.25 0.02 0.02) = 0.000% QG GLU- 14 - QE PHE 59 17.41 +/- 0.79 0.002% * 0.6395% (1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - QE PHE 59 20.03 +/- 1.11 0.001% * 0.2186% (0.34 0.02 0.02) = 0.000% QB MET 11 - QE PHE 59 23.33 +/- 1.77 0.000% * 0.3372% (0.53 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.01 A, kept. Peak 164 (1.11, 7.26, 128.86 ppm): 6 chemical-shift based assignments, quality = 0.637, support = 2.71, residual support = 11.6: HG13 ILE 119 - QE PHE 59 3.49 +/- 0.75 27.440% * 75.5602% (0.73 3.65 19.58) = 55.614% kept QG1 VAL 107 - QE PHE 59 2.64 +/- 0.31 72.482% * 22.8292% (0.53 1.52 1.51) = 44.385% kept HD3 LYS+ 112 - QE PHE 59 9.27 +/- 1.36 0.064% * 0.5389% (0.95 0.02 0.02) = 0.001% QB ALA 20 - QE PHE 59 11.94 +/- 1.19 0.011% * 0.1421% (0.25 0.02 0.02) = 0.000% HB3 LEU 31 - QE PHE 59 15.85 +/- 1.13 0.002% * 0.4354% (0.76 0.02 0.02) = 0.000% QG1 VAL 24 - QE PHE 59 17.06 +/- 1.15 0.001% * 0.4942% (0.87 0.02 0.02) = 0.000% Distance limit 3.72 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 = 0.579, support = 0.962, residual support = 4.83: T QD1 LEU 63 - QE PHE 59 1.98 +/- 0.27 96.681% * 15.4287% (0.53 10.00 0.61 1.24) = 84.569% kept T QD2 LEU 115 - QE PHE 59 3.87 +/- 0.89 3.282% * 82.9386% (0.87 10.00 2.88 24.51) = 15.430% kept T QD1 LEU 104 - QE PHE 59 8.88 +/- 0.52 0.016% * 0.9540% (1.00 10.00 0.02 0.02) = 0.001% T QD1 LEU 73 - QE PHE 59 10.85 +/- 0.94 0.005% * 0.5030% (0.53 10.00 0.02 0.02) = 0.000% QG2 ILE 89 - QE PHE 59 9.07 +/- 0.64 0.014% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - QE PHE 59 13.22 +/- 1.26 0.002% * 0.0731% (0.76 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - QE PHE 59 14.47 +/- 1.00 0.001% * 0.0857% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.58 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 = 2.89, residual support = 23.6: QD1 LEU 115 - QE PHE 59 4.61 +/- 0.47 89.142% * 73.7103% (0.45 2.96 24.51) = 96.275% kept QB ALA 64 - QE PHE 59 7.06 +/- 0.54 9.773% * 25.9805% (0.45 1.04 0.02) = 3.720% kept QG1 VAL 75 - QE PHE 59 10.28 +/- 1.28 1.086% * 0.3092% (0.28 0.02 0.02) = 0.005% Distance limit 4.11 A violated in 7 structures by 0.47 A, kept. Peak 167 (0.24, 7.26, 128.86 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 3.84, residual support = 10.8: QG2 THR 118 - QE PHE 59 1.94 +/- 0.20 100.000% *100.0000% (0.80 3.84 10.81) = 100.000% kept Distance limit 4.01 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 = 1.14, residual support = 71.2: O QD PHE 60 - QE PHE 60 2.23 +/- 0.00 99.909% * 96.8979% (0.99 1.14 71.23) = 99.999% kept HN LYS+ 66 - QE PHE 60 8.48 +/- 0.22 0.034% * 1.3123% (0.76 0.02 0.02) = 0.000% QE PHE 59 - QE PHE 60 7.93 +/- 0.68 0.056% * 0.4774% (0.28 0.02 19.04) = 0.000% HN LYS+ 81 - QE PHE 60 15.52 +/- 0.40 0.001% * 1.3123% (0.76 0.02 0.02) = 0.000% Distance limit 2.95 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 = 0.799, support = 0.789, residual support = 3.3: HB2 ASP- 44 - QE PHE 60 3.87 +/- 0.59 71.005% * 40.2847% (0.76 0.75 3.12) = 65.734% kept HB3 PHE 72 - QE PHE 60 4.72 +/- 0.70 28.324% * 52.6176% (0.87 0.86 3.65) = 34.249% kept HG12 ILE 119 - QE PHE 60 10.84 +/- 0.69 0.192% * 1.3778% (0.98 0.02 0.02) = 0.006% QG GLU- 15 - QE PHE 60 10.70 +/- 0.63 0.201% * 0.9093% (0.65 0.02 0.02) = 0.004% QG GLU- 14 - QE PHE 60 11.50 +/- 0.94 0.153% * 1.1256% (0.80 0.02 0.02) = 0.004% QG GLN 90 - QE PHE 60 13.57 +/- 0.95 0.046% * 1.2976% (0.92 0.02 0.02) = 0.001% HB2 GLU- 29 - QE PHE 60 15.40 +/- 0.58 0.021% * 0.9656% (0.69 0.02 0.02) = 0.000% HG3 MET 92 - QE PHE 60 15.25 +/- 0.52 0.023% * 0.7958% (0.57 0.02 0.02) = 0.000% HB2 ASP- 105 - QE PHE 60 14.48 +/- 0.60 0.029% * 0.3130% (0.22 0.02 0.02) = 0.000% QB MET 11 - QE PHE 60 18.89 +/- 1.09 0.006% * 0.3130% (0.22 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 1 structures by 0.04 A, kept. Peak 170 (1.38, 7.63, 131.92 ppm): 14 chemical-shift based assignments, quality = 0.833, support = 0.399, residual support = 0.695: HB VAL 42 - QE PHE 60 7.43 +/- 0.77 6.447% * 47.7182% (1.00 1.00 0.67 1.63) = 42.059% kept HG3 LYS+ 65 - QE PHE 60 6.84 +/- 0.74 10.085% * 16.6662% (1.00 1.00 0.23 0.02) = 22.979% kept HB3 LYS+ 74 - QE PHE 60 4.58 +/- 0.58 77.038% * 2.0255% (0.25 1.00 0.11 0.02) = 21.333% kept HB3 LEU 73 - QE PHE 60 7.47 +/- 0.49 4.463% * 21.8912% (0.98 1.00 0.31 0.02) = 13.356% kept T QB ALA 84 - QE PHE 60 11.81 +/- 0.45 0.296% * 3.5830% (0.25 10.00 0.02 0.02) = 0.145% HB3 PRO 93 - QE PHE 60 9.78 +/- 0.52 0.885% * 0.3995% (0.28 1.00 0.02 0.02) = 0.048% QB LEU 98 - QE PHE 60 12.32 +/- 0.58 0.226% * 0.6994% (0.49 1.00 0.02 0.02) = 0.022% HG3 LYS+ 33 - QE PHE 60 14.83 +/- 0.53 0.071% * 1.4337% (1.00 1.00 0.02 0.02) = 0.014% HG3 LYS+ 106 - QE PHE 60 14.88 +/- 0.64 0.072% * 1.2002% (0.84 1.00 0.02 0.02) = 0.012% HB2 LYS+ 112 - QE PHE 60 15.23 +/- 0.52 0.063% * 1.3265% (0.92 1.00 0.02 0.02) = 0.011% QB ALA 12 - QE PHE 60 15.51 +/- 0.82 0.055% * 1.0981% (0.76 1.00 0.02 0.02) = 0.008% HG LEU 98 - QE PHE 60 12.62 +/- 1.19 0.217% * 0.2517% (0.18 1.00 0.02 0.02) = 0.007% HD3 LYS+ 121 - QE PHE 60 15.52 +/- 1.66 0.072% * 0.3199% (0.22 1.00 0.02 0.02) = 0.003% HG3 LYS+ 102 - QE PHE 60 20.41 +/- 0.80 0.011% * 1.3867% (0.97 1.00 0.02 0.02) = 0.002% Distance limit 4.34 A violated in 1 structures by 0.20 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 171 (0.81, 7.63, 131.92 ppm): 3 chemical-shift based assignments, quality = 0.245, support = 0.02, residual support = 2.02: T QD1 ILE 56 - QE PHE 60 9.00 +/- 0.25 85.994% * 54.5438% (0.20 10.00 0.02 2.16) = 93.206% kept QD2 LEU 123 - QE PHE 60 12.72 +/- 0.71 11.342% * 25.4425% (0.92 1.00 0.02 0.02) = 5.734% kept HG3 LYS+ 121 - QE PHE 60 16.26 +/- 0.88 2.663% * 20.0137% (0.73 1.00 0.02 0.02) = 1.059% kept Distance limit 4.53 A violated in 20 structures by 4.24 A, eliminated. Peak unassigned. Peak 172 (0.39, 7.63, 131.92 ppm): 3 chemical-shift based assignments, quality = 0.812, support = 1.68, residual support = 2.8: QB ALA 64 - QE PHE 60 3.82 +/- 0.14 91.068% * 65.3582% (0.84 1.66 2.86) = 95.332% kept QG1 VAL 42 - QE PHE 60 5.91 +/- 0.80 8.513% * 34.2189% (0.34 2.13 1.63) = 4.666% kept QB ALA 47 - QE PHE 60 9.41 +/- 0.19 0.420% * 0.4229% (0.45 0.02 0.02) = 0.003% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 173 (2.28, 7.29, 132.36 ppm): 9 chemical-shift based assignments, quality = 0.863, support = 2.0, residual support = 3.14: HB2 ASP- 44 - QD PHE 60 2.82 +/- 0.38 94.471% * 51.9505% (0.87 2.00 3.12) = 95.269% kept HB3 PHE 72 - QD PHE 60 5.26 +/- 0.81 5.341% * 45.6201% (0.76 1.99 3.65) = 4.730% kept HG12 ILE 119 - QD PHE 60 8.84 +/- 0.65 0.128% * 0.2043% (0.34 0.02 0.02) = 0.001% QG GLU- 15 - QD PHE 60 11.76 +/- 0.65 0.023% * 0.5665% (0.95 0.02 0.02) = 0.000% QG GLU- 14 - QD PHE 60 13.14 +/- 0.88 0.014% * 0.5002% (0.84 0.02 0.02) = 0.000% QG GLN 90 - QD PHE 60 13.09 +/- 0.66 0.012% * 0.4114% (0.69 0.02 0.02) = 0.000% HG2 MET 92 - QD PHE 60 13.50 +/- 0.76 0.010% * 0.1049% (0.18 0.02 0.02) = 0.000% QB MET 11 - QD PHE 60 20.20 +/- 1.14 0.001% * 0.5371% (0.90 0.02 0.02) = 0.000% HG3 GLU- 36 - QD PHE 60 20.67 +/- 0.66 0.001% * 0.1049% (0.18 0.02 0.02) = 0.000% Distance limit 4.38 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 = 2.86, residual support = 84.4: O QE PHE 72 - QD PHE 72 2.23 +/- 0.00 99.996% * 99.2830% (0.87 2.86 84.43) = 100.000% kept HD22 ASN 28 - QD PHE 72 13.64 +/- 0.51 0.002% * 0.5175% (0.65 0.02 0.02) = 0.000% HN ALA 47 - QD PHE 72 13.84 +/- 0.59 0.002% * 0.1995% (0.25 0.02 0.02) = 0.000% Distance limit 2.98 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 = 0.751, support = 1.83, residual support = 3.56: QD PHE 60 - QD PHE 72 3.96 +/- 0.55 87.005% * 82.2282% (0.76 1.85 3.65) = 97.272% kept HN LYS+ 66 - QD PHE 72 5.95 +/- 0.47 12.455% * 16.0997% (0.28 1.00 0.35) = 2.726% kept HE3 TRP 27 - QD PHE 72 9.66 +/- 0.45 0.478% * 0.2899% (0.25 0.02 0.02) = 0.002% HN LYS+ 81 - QD PHE 72 17.69 +/- 0.34 0.012% * 1.1522% (0.99 0.02 0.02) = 0.000% QD PHE 55 - QD PHE 72 14.06 +/- 0.50 0.050% * 0.2301% (0.20 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 4 structures by 0.27 A, kept. Peak 176 (7.60, 6.69, 132.41 ppm): 7 chemical-shift based assignments, quality = 0.423, support = 1.39, residual support = 10.0: QE PHE 60 - QD PHE 72 4.58 +/- 0.68 68.558% * 37.9715% (0.18 1.91 3.65) = 60.308% kept HN LEU 63 - QD PHE 72 5.42 +/- 0.44 30.921% * 55.3862% (0.80 0.61 19.72) = 39.674% kept HZ2 TRP 87 - QD PHE 72 11.96 +/- 0.52 0.230% * 1.6478% (0.73 0.02 0.02) = 0.009% HN ILE 56 - QD PHE 72 13.25 +/- 0.48 0.118% * 1.5587% (0.69 0.02 0.02) = 0.004% HD21 ASN 28 - QD PHE 72 14.82 +/- 0.53 0.062% * 2.0351% (0.90 0.02 0.02) = 0.003% HN LYS+ 111 - QD PHE 72 14.52 +/- 0.36 0.068% * 0.7004% (0.31 0.02 0.02) = 0.001% HN ALA 84 - QD PHE 72 15.59 +/- 0.52 0.044% * 0.7004% (0.31 0.02 0.02) = 0.001% Distance limit 4.29 A violated in 0 structures by 0.14 A, kept. Peak 177 (9.36, 6.69, 132.41 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 5.09, residual support = 84.4: HN PHE 72 - QD PHE 72 2.74 +/- 0.34 99.965% * 99.8053% (0.98 5.09 84.43) = 100.000% kept HN LEU 104 - QD PHE 72 10.82 +/- 0.44 0.035% * 0.1947% (0.49 0.02 0.02) = 0.000% Distance limit 3.86 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 = 84.4: O T QD PHE 72 - QE PHE 72 2.23 +/- 0.00 46.803% * 64.2265% (0.69 10.00 2.86 84.43) = 61.268% kept O T HZ PHE 72 - QE PHE 72 2.18 +/- 0.00 53.188% * 35.7280% (0.76 10.00 1.00 84.43) = 38.732% kept QE PHE 45 - QE PHE 72 9.66 +/- 0.78 0.008% * 0.0455% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.59 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 = 0.575, support = 0.81, residual support = 2.37: QD PHE 60 - QE PHE 72 5.25 +/- 0.82 40.749% * 67.1312% (0.76 0.75 3.65) = 61.168% kept HN LYS+ 66 - QE PHE 72 4.80 +/- 0.47 58.861% * 29.4994% (0.28 0.91 0.35) = 38.826% kept HE3 TRP 27 - QE PHE 72 11.48 +/- 0.51 0.274% * 0.5841% (0.25 0.02 0.02) = 0.004% QD PHE 55 - QE PHE 72 13.53 +/- 0.61 0.104% * 0.4636% (0.20 0.02 0.02) = 0.001% HN LYS+ 81 - QE PHE 72 19.35 +/- 0.48 0.012% * 2.3217% (0.99 0.02 0.02) = 0.001% Distance limit 3.89 A violated in 3 structures by 0.37 A, kept. Peak 180 (6.99, 6.71, 127.90 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 1.0, residual support = 84.4: O QE PHE 72 - HZ PHE 72 2.18 +/- 0.00 99.999% * 98.2767% (1.00 1.00 84.43) = 100.000% kept HN ALA 47 - HZ PHE 72 17.81 +/- 0.95 0.000% * 1.1153% (0.57 0.02 0.02) = 0.000% HD22 ASN 28 - HZ PHE 72 18.01 +/- 0.67 0.000% * 0.6080% (0.31 0.02 0.02) = 0.000% Distance limit 2.92 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 = 4.4, residual support = 84.4: HA PHE 72 - QD PHE 72 2.78 +/- 0.41 99.907% * 99.8275% (0.90 4.40 84.43) = 100.000% kept HA MET 96 - QD PHE 72 9.40 +/- 0.41 0.093% * 0.1725% (0.34 0.02 0.02) = 0.000% Distance limit 4.29 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 = 0.319, support = 0.02, residual support = 0.02: HA PHE 45 - QD PHE 72 9.66 +/- 0.65 85.907% * 9.9133% (0.22 0.02 0.02) = 75.082% kept HA THR 23 - QD PHE 72 15.91 +/- 0.38 4.388% * 28.8048% (0.65 0.02 0.02) = 11.144% kept HA ASP- 78 - QD PHE 72 18.30 +/- 0.33 1.895% * 41.1037% (0.92 0.02 0.02) = 6.868% kept HA LEU 80 - QD PHE 72 16.41 +/- 0.41 3.805% * 12.3802% (0.28 0.02 0.02) = 4.153% kept HB THR 23 - QD PHE 72 16.20 +/- 0.38 4.005% * 7.7981% (0.18 0.02 0.02) = 2.753% kept Distance limit 4.25 A violated in 20 structures by 5.16 A, eliminated. Peak unassigned. Peak 183 (2.85, 6.69, 132.41 ppm): 4 chemical-shift based assignments, quality = 0.695, support = 3.54, residual support = 55.8: T HA ALA 64 - QD PHE 72 2.89 +/- 0.41 31.768% * 82.2895% (0.92 10.00 3.17 42.67) = 68.481% kept O T HB2 PHE 72 - QD PHE 72 2.45 +/- 0.16 68.204% * 17.6413% (0.20 10.00 4.34 84.43) = 31.519% kept QE LYS+ 66 - QD PHE 72 9.24 +/- 0.50 0.025% * 0.0222% (0.25 1.00 0.02 0.35) = 0.000% HB3 ASN 35 - QD PHE 72 13.44 +/- 0.48 0.003% * 0.0469% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 184 (2.27, 6.69, 132.41 ppm): 9 chemical-shift based assignments, quality = 0.98, support = 4.55, residual support = 84.4: O T HB3 PHE 72 - QD PHE 72 2.52 +/- 0.17 96.866% * 99.4111% (0.98 10.00 4.55 84.43) = 99.997% kept HB2 ASP- 44 - QD PHE 72 5.20 +/- 0.91 2.484% * 0.0936% (0.92 1.00 0.02 0.02) = 0.002% QG GLU- 15 - QD PHE 72 7.12 +/- 1.47 0.576% * 0.0847% (0.84 1.00 0.02 0.02) = 0.001% HG12 ILE 119 - QD PHE 72 9.36 +/- 0.86 0.045% * 0.0880% (0.87 1.00 0.02 0.02) = 0.000% QG GLU- 14 - QD PHE 72 10.46 +/- 0.89 0.020% * 0.0959% (0.95 1.00 0.02 0.02) = 0.000% QG GLN 90 - QD PHE 72 15.71 +/- 0.77 0.002% * 0.1012% (1.00 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - QD PHE 72 13.87 +/- 0.45 0.004% * 0.0494% (0.49 1.00 0.02 0.02) = 0.000% QB MET 11 - QD PHE 72 16.12 +/- 1.97 0.002% * 0.0381% (0.38 1.00 0.02 0.02) = 0.000% HG3 MET 92 - QD PHE 72 18.29 +/- 0.58 0.001% * 0.0381% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.49 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 = 0.798, support = 0.859, residual support = 5.72: T HB VAL 42 - QD PHE 72 2.98 +/- 0.54 97.571% * 65.9069% (0.80 10.00 0.86 5.74) = 99.636% kept HB3 LEU 73 - QD PHE 72 7.15 +/- 0.18 0.732% * 31.7632% (0.73 1.00 4.58 38.63) = 0.360% HG3 LYS+ 65 - QD PHE 72 7.56 +/- 0.49 0.578% * 0.1529% (0.80 1.00 0.02 0.02) = 0.001% HB3 LYS+ 74 - QD PHE 72 7.76 +/- 0.41 0.545% * 0.1081% (0.57 1.00 0.02 0.02) = 0.001% QB LEU 98 - QD PHE 72 8.30 +/- 0.41 0.309% * 0.1595% (0.84 1.00 0.02 0.02) = 0.001% HG3 LYS+ 33 - QD PHE 72 10.43 +/- 0.84 0.106% * 0.1656% (0.87 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD PHE 72 11.98 +/- 1.93 0.084% * 0.1005% (0.53 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 112 - QD PHE 72 16.89 +/- 0.36 0.005% * 1.1582% (0.61 10.00 0.02 0.02) = 0.000% QB ALA 12 - QD PHE 72 13.53 +/- 1.26 0.022% * 0.1893% (0.99 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD PHE 72 12.26 +/- 0.67 0.029% * 0.0929% (0.49 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD PHE 72 15.37 +/- 0.88 0.007% * 0.1312% (0.69 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QD PHE 72 14.41 +/- 0.63 0.012% * 0.0717% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.01 A, kept. Peak 186 (1.00, 6.69, 132.41 ppm): 8 chemical-shift based assignments, quality = 0.411, support = 1.5, residual support = 35.6: T QD1 LEU 67 - QD PHE 72 3.81 +/- 1.12 81.592% * 97.5868% (0.41 10.00 1.50 35.67) = 99.938% kept T QD1 ILE 119 - QD PHE 72 7.94 +/- 0.62 1.698% * 1.6652% (0.53 10.00 0.02 0.02) = 0.035% QD2 LEU 40 - QD PHE 72 6.10 +/- 0.55 11.335% * 0.1419% (0.45 1.00 0.02 0.02) = 0.020% HG3 LYS+ 74 - QD PHE 72 7.94 +/- 1.33 3.987% * 0.0705% (0.22 1.00 0.02 0.02) = 0.004% HB VAL 75 - QD PHE 72 10.03 +/- 0.69 0.536% * 0.3102% (0.98 1.00 0.02 0.02) = 0.002% QG2 ILE 103 - QD PHE 72 10.76 +/- 0.37 0.304% * 0.0977% (0.31 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - QD PHE 72 10.44 +/- 0.44 0.375% * 0.0789% (0.25 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - QD PHE 72 11.66 +/- 0.48 0.173% * 0.0488% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 1 structures by 0.22 A, kept. Peak 187 (0.79, 6.69, 132.41 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 5.81, residual support = 38.6: QD2 LEU 73 - QD PHE 72 4.45 +/- 0.30 76.349% * 98.9971% (0.95 5.81 38.63) = 99.972% kept QG1 VAL 41 - QD PHE 72 6.33 +/- 0.59 11.188% * 0.1001% (0.28 0.02 0.02) = 0.015% QG1 VAL 43 - QD PHE 72 6.15 +/- 0.31 11.395% * 0.0556% (0.15 0.02 0.02) = 0.008% QD1 ILE 56 - QD PHE 72 10.47 +/- 0.28 0.471% * 0.3569% (0.99 0.02 0.02) = 0.002% HG LEU 31 - QD PHE 72 10.90 +/- 0.91 0.411% * 0.3008% (0.84 0.02 0.02) = 0.002% HG3 LYS+ 121 - QD PHE 72 12.29 +/- 0.98 0.186% * 0.1895% (0.53 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 1 structures by 0.23 A, kept. Peak 188 (0.41, 6.69, 132.41 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 5.14, residual support = 42.7: T QB ALA 64 - QD PHE 72 2.30 +/- 0.35 99.978% * 99.9781% (0.80 10.00 5.14 42.67) = 100.000% kept QD1 LEU 115 - QD PHE 72 10.08 +/- 0.72 0.022% * 0.0219% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.67 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 = 35.0: T QG2 VAL 70 - QD PHE 72 2.95 +/- 0.59 100.000% *100.0000% (0.65 10.00 1.84 35.04) = 100.000% kept Distance limit 4.06 A violated in 0 structures by 0.03 A, kept. Peak 190 (2.86, 6.99, 130.46 ppm): 3 chemical-shift based assignments, quality = 0.375, support = 4.07, residual support = 42.7: T HA ALA 64 - QE PHE 72 2.65 +/- 0.31 99.792% * 99.5248% (0.38 10.00 4.07 42.67) = 100.000% kept QE LYS+ 66 - QE PHE 72 7.82 +/- 0.47 0.203% * 0.2123% (0.80 1.00 0.02 0.35) = 0.000% HB3 ASN 35 - QE PHE 72 14.28 +/- 0.51 0.005% * 0.2628% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.54 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 = 35.0: T HB VAL 70 - QE PHE 72 2.31 +/- 0.63 99.660% * 98.7668% (0.99 10.00 3.30 35.04) = 99.999% kept T QG GLN 17 - QE PHE 72 8.28 +/- 0.51 0.135% * 0.9617% (0.97 10.00 0.02 0.02) = 0.001% HB2 MET 96 - QE PHE 72 8.80 +/- 0.72 0.106% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - QE PHE 72 11.22 +/- 0.69 0.033% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - QE PHE 72 10.20 +/- 0.63 0.048% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - QE PHE 72 12.79 +/- 0.54 0.014% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - QE PHE 72 19.34 +/- 0.43 0.001% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - QE PHE 72 15.71 +/- 0.72 0.002% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 1 structures by 0.06 A, kept. Peak 192 (1.99, 6.99, 130.46 ppm): 10 chemical-shift based assignments, quality = 0.448, support = 3.14, residual support = 35.7: T HB2 LEU 67 - QE PHE 72 2.51 +/- 0.59 97.041% * 98.9499% (0.45 10.00 3.14 35.67) = 99.998% kept HG2 PRO 68 - QE PHE 72 7.30 +/- 0.95 0.463% * 0.1767% (0.80 1.00 0.02 0.02) = 0.001% HB VAL 18 - QE PHE 72 6.01 +/- 1.17 1.579% * 0.0491% (0.22 1.00 0.02 3.20) = 0.001% QB GLU- 15 - QE PHE 72 8.42 +/- 1.20 0.651% * 0.0387% (0.18 1.00 0.02 0.02) = 0.000% HB ILE 19 - QE PHE 72 8.76 +/- 0.45 0.099% * 0.1603% (0.73 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QE PHE 72 8.77 +/- 0.45 0.119% * 0.0387% (0.18 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - QE PHE 72 11.52 +/- 0.59 0.021% * 0.1843% (0.84 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - QE PHE 72 12.37 +/- 0.55 0.012% * 0.1914% (0.87 1.00 0.02 0.02) = 0.000% QB GLU- 114 - QE PHE 72 12.14 +/- 0.77 0.014% * 0.1428% (0.65 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QE PHE 72 19.47 +/- 0.47 0.001% * 0.0681% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.01 A, kept. Peak 193 (1.41, 6.99, 130.46 ppm): 11 chemical-shift based assignments, quality = 0.373, support = 3.12, residual support = 35.2: HB3 LEU 67 - QE PHE 72 3.03 +/- 0.74 93.246% * 71.5585% (0.38 3.14 35.67) = 98.634% kept QG LYS+ 66 - QE PHE 72 6.26 +/- 0.59 4.461% * 20.3180% (0.22 1.50 0.35) = 1.340% kept QB ALA 61 - QE PHE 72 6.86 +/- 0.49 1.172% * 0.6393% (0.53 0.02 0.02) = 0.011% QB LEU 98 - QE PHE 72 8.34 +/- 0.53 0.568% * 0.7861% (0.65 0.02 0.02) = 0.007% HD3 LYS+ 121 - QE PHE 72 10.16 +/- 1.93 0.224% * 1.1217% (0.92 0.02 0.02) = 0.004% HB3 LYS+ 74 - QE PHE 72 9.84 +/- 0.40 0.130% * 1.0898% (0.90 0.02 0.02) = 0.002% HG12 ILE 19 - QE PHE 72 9.76 +/- 0.86 0.137% * 1.0150% (0.84 0.02 0.02) = 0.002% QB ALA 110 - QE PHE 72 12.60 +/- 0.69 0.030% * 0.9287% (0.76 0.02 0.02) = 0.000% HB2 LEU 80 - QE PHE 72 16.13 +/- 0.63 0.007% * 1.2044% (0.99 0.02 0.02) = 0.000% HG LEU 80 - QE PHE 72 15.64 +/- 0.74 0.009% * 0.8824% (0.73 0.02 0.02) = 0.000% QB ALA 12 - QE PHE 72 14.58 +/- 1.45 0.014% * 0.4561% (0.38 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 1 structures by 0.08 A, kept. Peak 194 (1.00, 6.99, 130.46 ppm): 8 chemical-shift based assignments, quality = 0.411, support = 4.19, residual support = 35.7: T QD1 LEU 67 - QE PHE 72 2.71 +/- 0.39 95.540% * 98.1791% (0.41 10.00 4.19 35.67) = 99.985% kept T QD1 ILE 119 - QE PHE 72 6.70 +/- 0.60 0.788% * 1.2564% (0.53 10.00 0.02 0.02) = 0.011% QD2 LEU 40 - QE PHE 72 5.20 +/- 0.66 3.420% * 0.1071% (0.45 1.00 0.02 0.02) = 0.004% HB2 LEU 104 - QE PHE 72 9.15 +/- 0.63 0.086% * 0.0595% (0.25 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - QE PHE 72 9.88 +/- 1.30 0.084% * 0.0532% (0.22 1.00 0.02 0.02) = 0.000% HB VAL 75 - QE PHE 72 11.61 +/- 0.83 0.018% * 0.2341% (0.98 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - QE PHE 72 10.24 +/- 0.56 0.042% * 0.0737% (0.31 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - QE PHE 72 11.45 +/- 0.58 0.021% * 0.0368% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 196 (0.89, 6.99, 130.46 ppm): 5 chemical-shift based assignments, quality = 0.703, support = 4.52, residual support = 20.4: HB3 LEU 63 - QE PHE 72 2.08 +/- 0.68 73.228% * 81.3879% (0.73 4.53 19.72) = 95.737% kept QG1 VAL 70 - QE PHE 72 3.04 +/- 0.65 14.767% * 17.8463% (0.18 4.12 35.04) = 4.233% kept QD1 LEU 40 - QE PHE 72 3.27 +/- 0.65 11.483% * 0.1526% (0.31 0.02 0.02) = 0.028% QG1 VAL 18 - QE PHE 72 5.09 +/- 0.34 0.519% * 0.1233% (0.25 0.02 3.20) = 0.001% QG1 VAL 108 - QE PHE 72 12.92 +/- 0.70 0.002% * 0.4900% (0.99 0.02 0.02) = 0.000% Distance limit 3.61 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 = 0.841, support = 3.88, residual support = 19.7: QD1 LEU 63 - QE PHE 72 3.25 +/- 0.54 47.749% * 53.4250% (0.98 3.52 19.72) = 52.585% kept QD2 LEU 63 - QE PHE 72 3.16 +/- 0.82 50.394% * 45.6398% (0.69 4.29 19.72) = 47.410% kept QD1 LEU 73 - QE PHE 72 7.94 +/- 0.23 0.228% * 0.3039% (0.98 0.02 38.63) = 0.001% QG2 VAL 41 - QE PHE 72 6.19 +/- 0.50 1.139% * 0.0543% (0.18 0.02 0.02) = 0.001% QD1 LEU 104 - QE PHE 72 7.91 +/- 0.84 0.347% * 0.1390% (0.45 0.02 0.02) = 0.001% QD2 LEU 115 - QE PHE 72 8.75 +/- 0.51 0.134% * 0.2251% (0.73 0.02 0.02) = 0.001% QD2 LEU 80 - QE PHE 72 13.73 +/- 0.77 0.008% * 0.2129% (0.69 0.02 0.02) = 0.000% Distance limit 3.97 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 = 0.676, support = 4.15, residual support = 40.7: QB ALA 64 - QE PHE 72 3.28 +/- 0.45 38.508% * 96.0201% (0.69 4.38 42.67) = 94.550% kept QG1 VAL 42 - QE PHE 72 2.92 +/- 0.79 61.480% * 3.4664% (0.49 0.22 5.74) = 5.450% kept QB ALA 47 - QE PHE 72 14.08 +/- 0.76 0.006% * 0.3871% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 112 - QE PHE 72 14.63 +/- 1.15 0.007% * 0.1263% (0.20 0.02 0.02) = 0.000% Distance limit 3.92 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 = 35.0: T QG2 VAL 70 - QE PHE 72 2.23 +/- 0.64 100.000% *100.0000% (0.90 10.00 4.44 35.04) = 100.000% kept Distance limit 3.58 A violated in 0 structures by 0.02 A, kept. Peak 200 (2.85, 6.71, 127.90 ppm): 3 chemical-shift based assignments, quality = 0.647, support = 2.82, residual support = 42.7: T HA ALA 64 - HZ PHE 72 3.41 +/- 0.61 99.311% * 99.7900% (0.65 10.00 2.82 42.67) = 99.999% kept QE LYS+ 66 - HZ PHE 72 8.36 +/- 0.52 0.677% * 0.0812% (0.53 1.00 0.02 0.35) = 0.001% HB3 ASN 35 - HZ PHE 72 16.85 +/- 0.52 0.012% * 0.1288% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.05 A, kept. Peak 201 (2.20, 6.71, 127.90 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 3.3, residual support = 35.0: T HB VAL 70 - HZ PHE 72 3.68 +/- 0.67 99.113% * 98.2503% (0.92 10.00 3.30 35.04) = 99.994% kept T QG GLN 17 - HZ PHE 72 10.03 +/- 0.67 0.371% * 1.0272% (0.97 10.00 0.02 0.02) = 0.004% T HB2 MET 96 - HZ PHE 72 10.48 +/- 0.93 0.397% * 0.5600% (0.53 10.00 0.02 0.02) = 0.002% HG2 GLU- 100 - HZ PHE 72 12.87 +/- 0.76 0.086% * 0.0164% (0.15 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HZ PHE 72 14.95 +/- 0.66 0.031% * 0.0399% (0.38 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HZ PHE 72 22.76 +/- 0.51 0.003% * 0.1062% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 1 structures by 0.08 A, kept. Peak 202 (1.99, 6.71, 127.90 ppm): 10 chemical-shift based assignments, quality = 0.448, support = 2.96, residual support = 35.7: T HB2 LEU 67 - HZ PHE 72 2.84 +/- 0.54 97.545% * 98.9499% (0.45 10.00 2.96 35.67) = 99.996% kept HG2 PRO 68 - HZ PHE 72 8.34 +/- 1.44 1.677% * 0.1767% (0.80 1.00 0.02 0.02) = 0.003% HB VAL 18 - HZ PHE 72 7.77 +/- 1.34 0.562% * 0.0491% (0.22 1.00 0.02 3.20) = 0.000% HB ILE 19 - HZ PHE 72 10.86 +/- 0.51 0.048% * 0.1603% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HZ PHE 72 13.19 +/- 0.94 0.018% * 0.1843% (0.84 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HZ PHE 72 10.44 +/- 1.12 0.071% * 0.0387% (0.18 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HZ PHE 72 13.53 +/- 1.05 0.015% * 0.1428% (0.65 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HZ PHE 72 10.72 +/- 0.57 0.053% * 0.0387% (0.18 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HZ PHE 72 14.45 +/- 0.79 0.010% * 0.1914% (0.87 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HZ PHE 72 22.90 +/- 0.53 0.001% * 0.0681% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 4.02 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 = 0.374, support = 2.94, residual support = 35.3: HB3 LEU 67 - HZ PHE 72 3.49 +/- 0.84 92.499% * 76.9314% (0.38 2.96 35.67) = 98.945% kept QG LYS+ 66 - HZ PHE 72 6.64 +/- 0.57 5.342% * 13.8007% (0.22 0.89 0.35) = 1.025% kept HD3 LYS+ 121 - HZ PHE 72 10.53 +/- 2.33 0.692% * 1.2798% (0.92 0.02 0.02) = 0.012% QB ALA 61 - HZ PHE 72 8.50 +/- 0.59 0.836% * 0.7294% (0.53 0.02 0.02) = 0.008% QB LEU 98 - HZ PHE 72 9.70 +/- 0.51 0.378% * 0.8968% (0.65 0.02 0.02) = 0.005% HG12 ILE 19 - HZ PHE 72 12.01 +/- 0.97 0.111% * 1.1580% (0.84 0.02 0.02) = 0.002% HB3 LYS+ 74 - HZ PHE 72 12.17 +/- 0.44 0.086% * 1.2433% (0.90 0.02 0.02) = 0.001% QB ALA 110 - HZ PHE 72 14.67 +/- 0.88 0.032% * 1.0595% (0.76 0.02 0.02) = 0.000% HB2 LEU 80 - HZ PHE 72 19.08 +/- 0.75 0.006% * 1.3741% (0.99 0.02 0.02) = 0.000% HG LEU 80 - HZ PHE 72 18.53 +/- 0.81 0.007% * 1.0067% (0.73 0.02 0.02) = 0.000% QB ALA 12 - HZ PHE 72 17.18 +/- 1.57 0.011% * 0.5203% (0.38 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 1 structures by 0.12 A, kept. Peak 204 (1.00, 6.71, 127.90 ppm): 8 chemical-shift based assignments, quality = 0.411, support = 3.99, residual support = 35.7: T QD1 LEU 67 - HZ PHE 72 2.68 +/- 0.83 96.805% * 96.1534% (0.41 10.00 3.99 35.67) = 99.987% kept T QD1 ILE 119 - HZ PHE 72 7.63 +/- 0.72 0.763% * 1.2305% (0.53 10.00 0.02 0.02) = 0.010% QD2 LEU 40 - HZ PHE 72 5.84 +/- 0.59 2.218% * 0.1049% (0.45 1.00 0.02 0.02) = 0.002% T HB VAL 75 - HZ PHE 72 14.06 +/- 0.93 0.012% * 2.2925% (0.98 10.00 0.02 0.02) = 0.000% HB2 LEU 104 - HZ PHE 72 9.79 +/- 0.89 0.105% * 0.0583% (0.25 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HZ PHE 72 11.43 +/- 0.82 0.044% * 0.0722% (0.31 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HZ PHE 72 12.28 +/- 1.42 0.033% * 0.0521% (0.22 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HZ PHE 72 13.16 +/- 0.85 0.022% * 0.0361% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 3 structures by 0.18 A, kept. Peak 205 (0.88, 6.71, 127.90 ppm): 6 chemical-shift based assignments, quality = 0.83, support = 2.97, residual support = 22.8: T HB3 LEU 63 - HZ PHE 72 3.14 +/- 0.94 59.209% * 71.5180% (0.95 10.00 3.22 19.72) = 79.715% kept T QG1 VAL 70 - HZ PHE 72 3.71 +/- 0.79 38.005% * 28.3521% (0.38 10.00 2.00 35.04) = 20.284% kept QG1 VAL 18 - HZ PHE 72 6.65 +/- 0.29 1.009% * 0.0368% (0.49 1.00 0.02 3.20) = 0.001% QD1 LEU 123 - HZ PHE 72 6.77 +/- 1.11 1.552% * 0.0150% (0.20 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HZ PHE 72 8.65 +/- 0.65 0.217% * 0.0150% (0.20 1.00 0.02 12.85) = 0.000% QG1 VAL 108 - HZ PHE 72 14.90 +/- 0.91 0.007% * 0.0631% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.01 A, kept. Peak 206 (0.58, 6.71, 127.90 ppm): 7 chemical-shift based assignments, quality = 0.812, support = 2.6, residual support = 19.7: QD2 LEU 63 - HZ PHE 72 3.43 +/- 1.07 70.339% * 34.1701% (0.69 2.28 19.72) = 57.274% kept QD1 LEU 63 - HZ PHE 72 4.35 +/- 0.88 27.786% * 64.5153% (0.98 3.02 19.72) = 42.717% kept QD1 LEU 104 - HZ PHE 72 8.45 +/- 0.92 0.701% * 0.1954% (0.45 0.02 0.02) = 0.003% QD1 LEU 73 - HZ PHE 72 9.71 +/- 0.26 0.214% * 0.4272% (0.98 0.02 38.63) = 0.002% QG2 VAL 41 - HZ PHE 72 7.61 +/- 0.46 0.768% * 0.0763% (0.18 0.02 0.02) = 0.001% QD2 LEU 115 - HZ PHE 72 9.93 +/- 0.59 0.182% * 0.3165% (0.73 0.02 0.02) = 0.001% QD2 LEU 80 - HZ PHE 72 16.24 +/- 0.85 0.009% * 0.2994% (0.69 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.02 A, kept. Peak 207 (0.19, 6.71, 127.90 ppm): 1 chemical-shift based assignment, quality = 0.897, support = 4.44, residual support = 35.0: T QG2 VAL 70 - HZ PHE 72 3.32 +/- 0.62 100.000% *100.0000% (0.90 10.00 4.44 35.04) = 100.000% kept Distance limit 4.27 A violated in 0 structures by 0.02 A, kept. Peak 208 (10.56, 7.75, 128.42 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 1.88, residual support = 65.7: O HE1 TRP 87 - HD1 TRP 87 2.64 +/- 0.00 100.000% *100.0000% (0.98 1.88 65.68) = 100.000% kept Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 209 (10.56, 7.61, 114.70 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 1.0, residual support = 65.7: O HE1 TRP 87 - HZ2 TRP 87 2.85 +/- 0.00 99.999% * 99.9133% (0.98 1.00 65.68) = 100.000% kept HE1 TRP 87 - HN ILE 56 18.57 +/- 0.52 0.001% * 0.0867% (0.04 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 210 (7.13, 7.71, 120.66 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 1.0, residual support = 65.7: O T HZ3 TRP 87 - HE3 TRP 87 2.49 +/- 0.00 99.968% * 99.7206% (0.98 10.00 1.00 65.68) = 100.000% kept QD PHE 97 - HE3 TRP 87 9.62 +/- 0.49 0.032% * 0.2030% (1.00 1.00 0.02 0.02) = 0.000% HE3 TRP 49 - HE3 TRP 87 22.55 +/- 0.98 0.000% * 0.0764% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 211 (7.61, 7.23, 124.80 ppm): 5 chemical-shift based assignments, quality = 0.991, support = 1.0, residual support = 65.7: O HZ2 TRP 87 - HH2 TRP 87 2.52 +/- 0.00 99.941% * 95.7740% (0.99 1.00 65.68) = 99.999% kept HD21 ASN 28 - HH2 TRP 87 9.01 +/- 0.76 0.056% * 1.8943% (0.98 0.02 0.02) = 0.001% QE PHE 60 - HH2 TRP 87 14.95 +/- 0.58 0.002% * 0.9407% (0.49 0.02 0.02) = 0.000% HN LEU 63 - HH2 TRP 87 17.92 +/- 0.68 0.001% * 0.7945% (0.41 0.02 0.02) = 0.000% HN ILE 56 - HH2 TRP 87 21.16 +/- 0.50 0.000% * 0.5965% (0.31 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 212 (7.22, 7.61, 114.70 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 1.0, residual support = 65.7: O HH2 TRP 87 - HZ2 TRP 87 2.52 +/- 0.00 98.931% * 97.3925% (0.90 1.00 65.68) = 100.000% kept HN PHE 59 - HN ILE 56 5.43 +/- 0.37 1.066% * 0.0262% (0.01 0.02 19.03) = 0.000% HN HIS 122 - HZ2 TRP 87 18.91 +/- 0.95 0.001% * 1.8141% (0.84 0.02 0.02) = 0.000% HN PHE 59 - HZ2 TRP 87 19.48 +/- 0.65 0.000% * 0.6039% (0.28 0.02 0.02) = 0.000% HN HIS 122 - HN ILE 56 16.28 +/- 0.45 0.001% * 0.0787% (0.04 0.02 0.02) = 0.000% HH2 TRP 87 - HN ILE 56 21.16 +/- 0.50 0.000% * 0.0845% (0.04 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 213 (6.74, 7.61, 114.70 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 0.75, residual support = 6.25: HZ2 TRP 27 - HZ2 TRP 87 2.25 +/- 0.34 99.997% * 99.3931% (0.87 0.75 6.25) = 100.000% kept HZ PHE 72 - HZ2 TRP 87 15.18 +/- 0.84 0.001% * 0.4715% (0.15 0.02 0.02) = 0.000% HZ2 TRP 27 - HN ILE 56 19.58 +/- 0.47 0.000% * 0.1150% (0.04 0.02 0.02) = 0.000% HZ PHE 72 - HN ILE 56 15.59 +/- 0.96 0.001% * 0.0205% (0.01 0.02 0.02) = 0.000% Distance limit 3.81 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 = 0.584, support = 0.0199, residual support = 0.0199: HD21 ASN 35 - HZ3 TRP 87 11.51 +/- 0.65 55.763% * 11.6802% (0.53 0.02 0.02) = 53.262% kept QE PHE 95 - HZ3 TRP 87 13.38 +/- 0.34 22.688% * 10.8062% (0.49 0.02 0.02) = 20.049% kept HD2 HIS 22 - HZ3 TRP 87 16.82 +/- 1.17 6.242% * 20.4937% (0.92 0.02 0.02) = 10.461% kept HN THR 23 - HZ3 TRP 87 15.45 +/- 0.54 9.693% * 11.6802% (0.53 0.02 0.02) = 9.258% kept HN LEU 67 - HZ3 TRP 87 19.47 +/- 0.50 2.405% * 19.9101% (0.90 0.02 0.02) = 3.916% kept HD1 TRP 49 - HZ3 TRP 87 21.46 +/- 1.18 1.419% * 22.0041% (0.99 0.02 0.02) = 2.554% kept QD PHE 55 - HZ3 TRP 87 20.56 +/- 0.74 1.789% * 3.4254% (0.15 0.02 0.02) = 0.501% Distance limit 3.33 A violated in 20 structures by 7.12 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 4.21 +/- 0.10 99.794% * 97.7163% (0.38 3.73 22.31) = 99.998% kept HN GLU- 29 - HD1 TRP 87 13.68 +/- 0.33 0.086% * 1.1181% (0.80 0.02 0.02) = 0.001% HN GLN 30 - HD1 TRP 87 13.30 +/- 0.29 0.102% * 0.4310% (0.31 0.02 0.02) = 0.000% HN VAL 18 - HD1 TRP 87 17.67 +/- 0.38 0.019% * 0.7346% (0.53 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.03 A, kept. Peak 216 (-0.01, 7.23, 124.80 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 0.75, residual support = 2.14: QD1 LEU 31 - HH2 TRP 87 4.16 +/- 0.42 100.000% *100.0000% (0.80 0.75 2.14) = 100.000% kept Distance limit 4.35 A violated in 0 structures by 0.07 A, kept. Peak 217 (0.56, 7.23, 124.80 ppm): 8 chemical-shift based assignments, quality = 0.525, support = 2.0, residual support = 3.36: QD2 LEU 98 - HH2 TRP 87 3.77 +/- 0.76 88.914% * 91.2663% (0.53 1.00 2.00 3.37) = 99.850% kept QG2 VAL 41 - HH2 TRP 87 6.10 +/- 0.70 7.607% * 1.2596% (0.73 1.00 0.02 0.02) = 0.118% QD1 LEU 73 - HH2 TRP 87 7.65 +/- 0.58 2.108% * 0.7777% (0.45 1.00 0.02 0.02) = 0.020% QD1 LEU 80 - HH2 TRP 87 9.89 +/- 1.28 0.603% * 0.9127% (0.53 1.00 0.02 0.02) = 0.007% QD2 LEU 80 - HH2 TRP 87 9.52 +/- 0.79 0.543% * 0.2677% (0.15 1.00 0.02 0.02) = 0.002% QD2 LEU 63 - HH2 TRP 87 13.06 +/- 0.82 0.081% * 1.7003% (0.98 1.00 0.02 0.02) = 0.002% QD1 LEU 63 - HH2 TRP 87 11.78 +/- 0.56 0.131% * 0.7777% (0.45 1.00 0.02 0.02) = 0.001% T QD2 LEU 115 - HH2 TRP 87 17.40 +/- 0.84 0.012% * 3.0380% (0.18 10.00 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.11 A, kept. Peak 218 (0.72, 7.23, 124.80 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 0.75, residual support = 3.37: QD1 LEU 98 - HH2 TRP 87 3.44 +/- 0.58 99.497% * 94.3481% (0.76 0.75 3.37) = 99.988% kept QD2 LEU 104 - HH2 TRP 87 9.36 +/- 0.80 0.406% * 2.3906% (0.73 0.02 0.02) = 0.010% QD1 ILE 19 - HH2 TRP 87 13.73 +/- 0.62 0.037% * 1.8639% (0.57 0.02 0.02) = 0.001% QG2 THR 46 - HH2 TRP 87 14.03 +/- 0.35 0.031% * 0.8209% (0.25 0.02 0.02) = 0.000% QG2 VAL 18 - HH2 TRP 87 14.16 +/- 0.53 0.029% * 0.5766% (0.18 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.08 A, kept. Peak 220 (3.41, 7.71, 120.66 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 3.02, residual support = 65.7: O T HB2 TRP 87 - HE3 TRP 87 2.51 +/- 0.03 99.999% * 99.0099% (1.00 10.00 3.02 65.68) = 100.000% kept T HB2 PHE 60 - HE3 TRP 87 16.16 +/- 0.51 0.001% * 0.9901% (1.00 10.00 0.02 0.02) = 0.000% Distance limit 4.13 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 = 0.939, support = 0.15, residual support = 0.23: T QD1 ILE 103 - HE3 TRP 87 3.59 +/- 0.55 87.522% * 91.6499% (0.95 10.00 0.15 0.23) = 99.245% kept QG2 ILE 103 - HE3 TRP 87 5.41 +/- 0.55 12.216% * 4.9873% (0.28 1.00 0.28 0.23) = 0.754% QD2 LEU 40 - HE3 TRP 87 10.37 +/- 0.31 0.194% * 0.2251% (0.18 1.00 0.02 0.02) = 0.001% QD2 LEU 71 - HE3 TRP 87 15.39 +/- 0.47 0.017% * 1.1151% (0.87 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HE3 TRP 87 16.77 +/- 0.64 0.010% * 1.2856% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HE3 TRP 87 15.93 +/- 0.51 0.014% * 0.4825% (0.38 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HE3 TRP 87 14.57 +/- 0.93 0.026% * 0.2544% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.05 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 222 (4.35, 7.75, 128.42 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 4.14, residual support = 65.7: HA TRP 87 - HD1 TRP 87 4.52 +/- 0.04 99.902% * 99.0857% (0.80 4.14 65.68) = 100.000% kept HA PHE 59 - HD1 TRP 87 17.89 +/- 0.43 0.026% * 0.5765% (0.97 0.02 0.02) = 0.000% HA LYS+ 99 - HD1 TRP 87 15.40 +/- 0.30 0.064% * 0.0922% (0.15 0.02 0.02) = 0.000% HA ASP- 113 - HD1 TRP 87 22.13 +/- 0.42 0.007% * 0.2456% (0.41 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.29 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 4.27 +/- 0.12 99.188% * 95.9068% (0.41 10.00 4.31 11.46) = 99.992% kept T HA VAL 24 - HD1 TRP 87 9.72 +/- 0.44 0.761% * 0.8755% (0.38 10.00 0.02 0.02) = 0.007% T HA LYS+ 38 - HD1 TRP 87 18.63 +/- 0.28 0.015% * 2.0922% (0.90 10.00 0.02 0.02) = 0.000% T HA GLU- 100 - HD1 TRP 87 17.23 +/- 0.38 0.023% * 1.0459% (0.45 10.00 0.02 0.02) = 0.000% HD2 PRO 58 - HD1 TRP 87 19.20 +/- 0.37 0.012% * 0.0796% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.31 A, kept. Peak 224 (3.41, 7.75, 128.42 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 3.95, residual support = 65.7: O HB2 TRP 87 - HD1 TRP 87 3.84 +/- 0.01 99.962% * 95.1848% (1.00 1.00 3.95 65.68) = 99.998% kept T HB2 PHE 60 - HD1 TRP 87 14.33 +/- 0.50 0.038% * 4.8152% (1.00 10.00 0.02 0.02) = 0.002% Distance limit 4.16 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 +/- 0.13 99.938% * 98.2033% (1.00 10.00 3.60 22.31) = 100.000% kept T HB2 ASN 28 - HD1 TRP 87 13.40 +/- 0.42 0.022% * 0.8221% (0.84 10.00 0.02 0.02) = 0.000% T HB2 ASN 35 - HD1 TRP 87 16.31 +/- 0.76 0.007% * 0.7881% (0.80 10.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HD1 TRP 87 13.08 +/- 0.26 0.025% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HD1 TRP 87 17.35 +/- 1.07 0.005% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HD1 TRP 87 19.86 +/- 1.14 0.002% * 0.0931% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 226 (2.48, 7.75, 128.42 ppm): 5 chemical-shift based assignments, quality = 0.249, support = 3.48, residual support = 65.7: O HB3 TRP 87 - HD1 TRP 87 2.73 +/- 0.02 99.712% * 95.8656% (0.25 3.48 65.68) = 99.996% kept HG3 MET 96 - HD1 TRP 87 7.36 +/- 0.47 0.286% * 1.2494% (0.57 0.02 0.02) = 0.004% HG2 GLU- 36 - HD1 TRP 87 20.97 +/- 0.69 0.000% * 1.7671% (0.80 0.02 0.02) = 0.000% HB3 ASP- 62 - HD1 TRP 87 19.10 +/- 0.72 0.001% * 0.4367% (0.20 0.02 0.02) = 0.000% HG3 GLN 116 - HD1 TRP 87 23.15 +/- 0.58 0.000% * 0.6811% (0.31 0.02 0.02) = 0.000% Distance limit 3.59 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 = 0.884, support = 3.12, residual support = 11.7: T QG2 VAL 83 - HD1 TRP 87 2.54 +/- 0.48 66.417% * 89.4360% (0.90 10.00 3.11 11.46) = 94.739% kept QD1 ILE 89 - HD1 TRP 87 2.95 +/- 0.42 31.546% * 10.4561% (0.65 1.00 3.24 15.41) = 5.261% kept QG2 VAL 43 - HD1 TRP 87 4.73 +/- 0.36 1.967% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% QD2 LEU 31 - HD1 TRP 87 8.30 +/- 0.47 0.071% * 0.0943% (0.95 1.00 0.02 2.14) = 0.000% Distance limit 3.20 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 = 0.921, support = 0.662, residual support = 15.0: T QG2 ILE 89 - HD1 TRP 87 4.34 +/- 0.06 61.703% * 82.7122% (0.95 10.00 0.55 15.41) = 88.584% kept QG1 VAL 83 - HD1 TRP 87 4.77 +/- 0.54 38.240% * 17.2000% (0.73 1.00 1.50 11.46) = 11.416% kept QD1 LEU 104 - HD1 TRP 87 14.12 +/- 0.80 0.057% * 0.0878% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 4.28 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 = 0.52, support = 0.741, residual support = 3.33: QD2 LEU 98 - HZ2 TRP 87 4.44 +/- 0.73 64.523% * 84.4550% (0.53 0.75 3.37) = 98.855% kept QG2 VAL 41 - HZ2 TRP 87 6.08 +/- 0.72 11.131% * 3.1084% (0.73 0.02 0.02) = 0.628% QD1 LEU 73 - HZ2 TRP 87 6.56 +/- 0.52 7.635% * 1.9191% (0.45 0.02 0.02) = 0.266% QD1 LEU 80 - HZ2 TRP 87 7.84 +/- 1.28 4.532% * 2.2521% (0.53 0.02 0.02) = 0.185% QD2 LEU 80 - HZ2 TRP 87 7.48 +/- 0.79 3.737% * 0.6605% (0.15 0.02 0.02) = 0.045% QD2 LEU 63 - HZ2 TRP 87 13.17 +/- 0.83 0.104% * 4.1959% (0.98 0.02 0.02) = 0.008% QD1 LEU 63 - HZ2 TRP 87 11.67 +/- 0.60 0.198% * 1.9191% (0.45 0.02 0.02) = 0.007% QD2 LEU 115 - HN ILE 56 6.59 +/- 0.40 6.626% * 0.0325% (0.01 0.02 0.02) = 0.004% QD1 LEU 63 - HN ILE 56 9.11 +/- 0.51 0.987% * 0.0833% (0.02 0.02 0.02) = 0.001% QD2 LEU 63 - HN ILE 56 10.54 +/- 0.95 0.389% * 0.1821% (0.04 0.02 0.02) = 0.001% QD2 LEU 115 - HZ2 TRP 87 17.34 +/- 0.86 0.018% * 0.7497% (0.18 0.02 0.02) = 0.000% QG2 VAL 41 - HN ILE 56 16.26 +/- 0.47 0.029% * 0.1349% (0.03 0.02 0.02) = 0.000% QD2 LEU 98 - HN ILE 56 16.29 +/- 1.01 0.030% * 0.0977% (0.02 0.02 0.02) = 0.000% QD1 LEU 80 - HN ILE 56 17.27 +/- 1.38 0.021% * 0.0977% (0.02 0.02 0.02) = 0.000% QD1 LEU 73 - HN ILE 56 16.67 +/- 0.40 0.025% * 0.0833% (0.02 0.02 0.02) = 0.000% QD2 LEU 80 - HN ILE 56 17.85 +/- 0.67 0.016% * 0.0287% (0.01 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 4 structures by 0.26 A, kept. Peak 230 (0.03, 7.61, 114.70 ppm): 4 chemical-shift based assignments, quality = 0.163, support = 0.728, residual support = 2.08: QD1 LEU 31 - HZ2 TRP 87 3.56 +/- 0.26 71.402% * 92.4210% (0.15 0.75 2.14) = 96.993% kept QG2 VAL 43 - HZ2 TRP 87 4.28 +/- 0.54 28.563% * 7.1612% (0.45 0.02 0.02) = 3.006% kept QG2 VAL 43 - HN ILE 56 13.13 +/- 0.49 0.031% * 0.3108% (0.02 0.02 0.02) = 0.000% QD1 LEU 31 - HN ILE 56 18.56 +/- 0.54 0.004% * 0.1070% (0.01 0.02 0.02) = 0.000% Distance limit 4.20 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 = 0.706, support = 1.82, residual support = 66.2: HA TRP 49 - HE3 TRP 49 4.72 +/- 0.24 83.815% * 53.9376% (0.69 1.89 73.50) = 89.424% kept HA CYS 50 - HE3 TRP 49 6.53 +/- 0.20 12.196% * 43.6321% (0.87 1.21 4.13) = 10.526% kept HA ALA 47 - HE3 TRP 49 8.50 +/- 1.10 3.574% * 0.6336% (0.76 0.02 17.06) = 0.045% HA1 GLY 109 - HE3 TRP 49 12.14 +/- 0.67 0.310% * 0.6925% (0.84 0.02 0.02) = 0.004% HA VAL 108 - HE3 TRP 49 14.59 +/- 0.59 0.099% * 0.5364% (0.65 0.02 0.02) = 0.001% HA CYS 21 - HE3 TRP 49 22.89 +/- 1.04 0.007% * 0.4036% (0.49 0.02 0.02) = 0.000% HA LYS+ 102 - HE3 TRP 49 30.61 +/- 0.78 0.001% * 0.1641% (0.20 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.23 A, kept. Peak 232 (7.36, 7.11, 121.95 ppm): 6 chemical-shift based assignments, quality = 0.996, support = 0.02, residual support = 73.4: HD1 TRP 49 - HE3 TRP 49 5.08 +/- 0.00 99.678% * 23.6887% (1.00 0.02 73.50) = 99.853% kept QE PHE 95 - HE3 TRP 49 13.71 +/- 0.46 0.266% * 8.9104% (0.38 0.02 0.02) = 0.100% HD2 HIS 22 - HE3 TRP 49 19.64 +/- 1.73 0.037% * 23.2713% (0.98 0.02 0.02) = 0.036% HN THR 23 - HE3 TRP 49 22.63 +/- 1.22 0.014% * 9.7604% (0.41 0.02 0.02) = 0.006% HN LEU 67 - HE3 TRP 49 26.47 +/- 0.47 0.005% * 19.0107% (0.80 0.02 0.02) = 0.004% HD21 ASN 35 - HE3 TRP 49 33.49 +/- 1.59 0.001% * 15.3585% (0.65 0.02 0.02) = 0.001% Distance limit 3.71 A violated in 20 structures by 1.37 A, eliminated. Peak unassigned. Peak 233 (7.34, 7.18, 125.21 ppm): 8 chemical-shift based assignments, quality = 0.807, support = 0.02, residual support = 68.2: HD1 TRP 49 - HH2 TRP 49 6.66 +/- 0.00 86.291% * 16.7579% (0.84 0.02 73.50) = 92.728% kept QD PHE 55 - HH2 TRP 49 9.76 +/- 1.24 11.335% * 6.8436% (0.34 0.02 0.02) = 4.975% kept QE PHE 95 - HH2 TRP 49 12.38 +/- 0.45 2.128% * 15.3326% (0.76 0.02 0.02) = 2.092% kept HD2 HIS 22 - HH2 TRP 49 20.64 +/- 1.63 0.112% * 13.7814% (0.69 0.02 0.02) = 0.099% HN THR 23 - HH2 TRP 49 23.30 +/- 0.90 0.049% * 16.0651% (0.80 0.02 0.02) = 0.051% HN LEU 67 - HH2 TRP 49 25.62 +/- 0.50 0.027% * 20.0629% (1.00 0.02 0.02) = 0.035% HE3 TRP 27 - HH2 TRP 49 23.22 +/- 0.74 0.050% * 5.5782% (0.28 0.02 0.02) = 0.018% HD21 ASN 35 - HH2 TRP 49 32.23 +/- 1.29 0.007% * 5.5782% (0.28 0.02 0.02) = 0.003% Distance limit 3.63 A violated in 20 structures by 2.87 A, eliminated. Peak unassigned. Peak 234 (4.57, 7.35, 128.88 ppm): 7 chemical-shift based assignments, quality = 0.778, support = 3.43, residual support = 34.9: HA CYS 50 - HD1 TRP 49 3.91 +/- 0.53 37.409% * 39.9905% (0.87 3.13 4.13) = 44.745% kept HA TRP 49 - HD1 TRP 49 4.04 +/- 0.18 30.994% * 45.0938% (0.69 4.46 73.50) = 41.802% kept HA ALA 47 - HD1 TRP 49 4.21 +/- 1.21 31.502% * 14.2774% (0.76 1.27 17.06) = 13.452% kept HA1 GLY 109 - HD1 TRP 49 11.63 +/- 0.72 0.061% * 0.2461% (0.84 0.02 0.02) = 0.000% HA VAL 108 - HD1 TRP 49 12.81 +/- 0.77 0.031% * 0.1906% (0.65 0.02 0.02) = 0.000% HA CYS 21 - HD1 TRP 49 18.62 +/- 1.16 0.003% * 0.1434% (0.49 0.02 0.02) = 0.000% HA LYS+ 102 - HD1 TRP 49 27.48 +/- 1.30 0.000% * 0.0583% (0.20 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 239 (9.86, 7.02, 132.19 ppm): 1 chemical-shift based assignment, quality = 0.607, support = 3.87, residual support = 73.5: HN PHE 95 - QD PHE 95 3.65 +/- 0.22 100.000% *100.0000% (0.61 3.87 73.54) = 100.000% kept Distance limit 4.07 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 1.87 +/- 0.20 100.000% *100.0000% (0.98 10.00 3.44 73.54) = 100.000% kept Distance limit 4.10 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 = 4.71: HA ASP- 44 - QD PHE 95 2.24 +/- 0.45 99.951% * 93.1915% (0.90 2.00 4.71) = 100.000% kept HA ILE 103 - QD PHE 95 10.81 +/- 0.25 0.016% * 0.7546% (0.73 0.02 0.02) = 0.000% HB THR 77 - QD PHE 95 11.44 +/- 0.48 0.010% * 0.8679% (0.84 0.02 0.02) = 0.000% HA SER 85 - QD PHE 95 13.57 +/- 0.51 0.004% * 0.8679% (0.84 0.02 0.02) = 0.000% HA LEU 104 - QD PHE 95 11.96 +/- 0.24 0.009% * 0.2889% (0.28 0.02 0.02) = 0.000% HA ASP- 86 - QD PHE 95 14.24 +/- 0.28 0.003% * 0.7546% (0.73 0.02 0.02) = 0.000% HA1 GLY 51 - QD PHE 95 13.14 +/- 0.27 0.005% * 0.2056% (0.20 0.02 0.02) = 0.000% HA GLU- 79 - QD PHE 95 15.62 +/- 0.56 0.001% * 0.3545% (0.34 0.02 0.02) = 0.000% HA THR 39 - QD PHE 95 16.00 +/- 0.24 0.002% * 0.2889% (0.28 0.02 0.02) = 0.000% HA GLU- 14 - QD PHE 95 19.68 +/- 0.54 0.000% * 0.6722% (0.65 0.02 0.02) = 0.000% HA ALA 12 - QD PHE 95 24.83 +/- 0.92 0.000% * 0.7941% (0.76 0.02 0.02) = 0.000% HA MET 11 - QD PHE 95 26.75 +/- 1.63 0.000% * 0.9592% (0.92 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 242 (3.19, 7.02, 132.19 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 3.0, residual support = 73.5: O T HB2 PHE 95 - QD PHE 95 2.43 +/- 0.10 100.000% *100.0000% (0.97 10.00 3.00 73.54) = 100.000% kept Distance limit 3.67 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 2.72 +/- 0.08 99.916% * 99.8712% (0.99 10.00 3.31 73.54) = 100.000% kept HG2 GLN 116 - QD PHE 95 8.98 +/- 0.53 0.083% * 0.1008% (1.00 1.00 0.02 0.02) = 0.000% HG2 GLU- 25 - QD PHE 95 20.88 +/- 0.52 0.001% * 0.0280% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 244 (2.40, 7.02, 132.19 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 3.85, residual support = 45.5: T HB VAL 107 - QD PHE 95 2.25 +/- 0.41 99.510% * 99.7392% (0.92 10.00 3.85 45.46) = 100.000% kept HB3 PHE 45 - QD PHE 95 6.58 +/- 0.46 0.419% * 0.0568% (0.53 1.00 0.02 1.89) = 0.000% QE LYS+ 112 - QD PHE 95 8.04 +/- 0.64 0.067% * 0.0568% (0.53 1.00 0.02 0.02) = 0.000% QG GLU- 79 - QD PHE 95 14.18 +/- 0.50 0.003% * 0.0568% (0.53 1.00 0.02 0.02) = 0.000% QG GLN 32 - QD PHE 95 17.74 +/- 0.62 0.001% * 0.0902% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.68 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 = 0.769, support = 0.735, residual support = 4.53: HB3 ASP- 44 - QD PHE 95 3.07 +/- 0.40 89.697% * 40.0303% (0.76 0.75 4.71) = 95.210% kept HB3 PRO 93 - QD PHE 95 4.99 +/- 0.37 6.536% * 16.5640% (1.00 0.24 0.02) = 2.871% kept HB2 LEU 63 - QD PHE 95 6.00 +/- 0.36 2.102% * 33.8849% (0.65 0.75 2.67) = 1.889% kept HG3 LYS+ 106 - QD PHE 95 8.20 +/- 0.49 0.319% * 0.8472% (0.61 0.02 0.02) = 0.007% HB VAL 42 - QD PHE 95 7.29 +/- 0.26 0.624% * 0.4311% (0.31 0.02 1.49) = 0.007% HG LEU 98 - QD PHE 95 9.59 +/- 1.12 0.153% * 1.3480% (0.97 0.02 0.02) = 0.005% QB ALA 84 - QD PHE 95 9.65 +/- 0.36 0.111% * 1.3937% (1.00 0.02 0.02) = 0.004% HG2 LYS+ 111 - QD PHE 95 8.76 +/- 0.51 0.203% * 0.4311% (0.31 0.02 0.02) = 0.002% HB2 LYS+ 112 - QD PHE 95 9.71 +/- 0.45 0.109% * 0.6799% (0.49 0.02 0.02) = 0.002% HB3 LEU 73 - QD PHE 95 10.50 +/- 0.45 0.064% * 0.5242% (0.38 0.02 0.02) = 0.001% HG3 LYS+ 65 - QD PHE 95 11.74 +/- 0.68 0.035% * 0.4311% (0.31 0.02 0.02) = 0.000% HB3 LEU 80 - QD PHE 95 12.86 +/- 1.01 0.020% * 0.7349% (0.53 0.02 0.02) = 0.000% QB ALA 124 - QD PHE 95 14.22 +/- 0.48 0.011% * 1.2527% (0.90 0.02 0.02) = 0.000% HB2 LEU 31 - QD PHE 95 15.34 +/- 0.46 0.007% * 0.5242% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD PHE 95 16.57 +/- 0.57 0.005% * 0.5742% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD PHE 95 17.52 +/- 0.39 0.003% * 0.3483% (0.25 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 246 (1.15, 7.02, 132.19 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 3.86, residual support = 45.5: T QG2 VAL 107 - QD PHE 95 2.13 +/- 0.48 99.944% * 99.7831% (0.99 10.00 3.86 45.46) = 100.000% kept HG13 ILE 103 - QD PHE 95 9.88 +/- 0.40 0.024% * 0.0806% (0.80 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - QD PHE 95 11.12 +/- 0.71 0.013% * 0.0873% (0.87 1.00 0.02 0.02) = 0.000% QB ALA 20 - QD PHE 95 10.25 +/- 0.62 0.019% * 0.0490% (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 247 (0.59, 7.02, 132.19 ppm): 7 chemical-shift based assignments, quality = 0.921, support = 1.01, residual support = 3.02: QD1 LEU 63 - QD PHE 95 3.68 +/- 0.47 78.519% * 18.7289% (0.90 1.00 1.31 2.67) = 63.297% kept T QD2 LEU 115 - QD PHE 95 5.31 +/- 0.47 10.643% * 76.7001% (0.99 10.00 0.48 3.67) = 35.135% kept QD2 LEU 63 - QD PHE 95 5.35 +/- 0.56 10.115% * 3.5835% (0.31 1.00 0.73 2.67) = 1.560% kept QD1 LEU 73 - QD PHE 95 9.61 +/- 0.42 0.292% * 0.2868% (0.90 1.00 0.02 0.02) = 0.004% QD1 LEU 104 - QD PHE 95 10.27 +/- 0.60 0.204% * 0.2671% (0.84 1.00 0.02 0.02) = 0.002% QD2 LEU 80 - QD PHE 95 11.94 +/- 0.79 0.082% * 0.3135% (0.98 1.00 0.02 0.02) = 0.001% QG1 VAL 83 - QD PHE 95 10.81 +/- 0.73 0.146% * 0.1200% (0.38 1.00 0.02 0.02) = 0.001% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 248 (0.38, 7.02, 132.19 ppm): 4 chemical-shift based assignments, quality = 0.646, support = 0.749, residual support = 1.49: T QG1 VAL 42 - QD PHE 95 4.33 +/- 0.21 93.501% * 96.6236% (0.65 10.00 0.75 1.49) = 99.931% kept T QB ALA 47 - QD PHE 95 8.48 +/- 0.28 1.766% * 3.0439% (0.76 10.00 0.02 0.02) = 0.059% QB ALA 64 - QD PHE 95 7.77 +/- 0.54 3.047% * 0.2096% (0.53 1.00 0.02 0.02) = 0.007% HG2 LYS+ 112 - QD PHE 95 8.86 +/- 0.95 1.686% * 0.1229% (0.31 1.00 0.02 0.02) = 0.002% Distance limit 3.92 A violated in 3 structures by 0.41 A, kept. Peak 249 (3.70, 6.83, 120.22 ppm): 7 chemical-shift based assignments, quality = 0.718, support = 3.29, residual support = 10.2: HA ILE 119 - HD2 HIS 122 2.32 +/- 0.46 95.570% * 47.2971% (0.73 3.23 10.56) = 95.177% kept HA THR 118 - HD2 HIS 122 4.61 +/- 0.29 4.422% * 51.7956% (0.57 4.53 2.70) = 4.823% kept HD3 PRO 58 - HD2 HIS 122 12.10 +/- 0.53 0.006% * 0.1246% (0.31 0.02 0.02) = 0.000% HA2 GLY 109 - HD2 HIS 122 15.70 +/- 0.42 0.002% * 0.1122% (0.28 0.02 0.02) = 0.000% HA VAL 75 - HD2 HIS 122 18.12 +/- 0.54 0.001% * 0.2285% (0.57 0.02 0.02) = 0.000% HA ALA 84 - HD2 HIS 122 19.22 +/- 0.57 0.001% * 0.1809% (0.45 0.02 0.02) = 0.000% HB2 TRP 49 - HD2 HIS 122 25.01 +/- 0.45 0.000% * 0.2611% (0.65 0.02 0.02) = 0.000% Distance limit 4.13 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 = 3.49, residual support = 68.8: O T HB2 HIS 122 - HD2 HIS 122 3.88 +/- 0.04 99.817% * 99.7225% (0.49 10.00 3.49 68.84) = 100.000% kept HA LYS+ 112 - HD2 HIS 122 11.40 +/- 0.52 0.163% * 0.1566% (0.76 1.00 0.02 0.02) = 0.000% HB THR 46 - HD2 HIS 122 16.30 +/- 0.54 0.019% * 0.0511% (0.25 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - HD2 HIS 122 23.81 +/- 0.89 0.002% * 0.0699% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 4.22 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 = 0.956, support = 3.95, residual support = 68.2: O T HB3 HIS 122 - HD2 HIS 122 2.80 +/- 0.05 94.528% * 85.5952% (0.97 10.00 3.99 68.84) = 99.040% kept QE LYS+ 121 - HD2 HIS 122 5.49 +/- 1.42 5.471% * 14.3349% (0.69 1.00 4.71 52.95) = 0.960% HG2 GLN 30 - HD2 HIS 122 19.59 +/- 0.65 0.001% * 0.0197% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HD2 HIS 122 24.63 +/- 0.89 0.000% * 0.0502% (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 252 (1.88, 6.83, 120.22 ppm): 13 chemical-shift based assignments, quality = 0.396, support = 0.0196, residual support = 0.0196: HB3 ASP- 105 - HD2 HIS 122 6.24 +/- 0.74 83.689% * 4.4223% (0.34 0.02 0.02) = 76.472% kept QB LYS+ 106 - HD2 HIS 122 9.87 +/- 0.54 5.587% * 8.3868% (0.65 0.02 0.02) = 9.682% kept HB3 PRO 58 - HD2 HIS 122 11.25 +/- 0.58 3.189% * 7.8633% (0.61 0.02 0.02) = 5.181% kept HB ILE 56 - HD2 HIS 122 13.03 +/- 0.67 1.280% * 12.7077% (0.98 0.02 0.02) = 3.361% kept HG3 PRO 68 - HD2 HIS 122 11.72 +/- 1.88 4.592% * 3.2327% (0.25 0.02 0.02) = 3.067% kept HB ILE 103 - HD2 HIS 122 13.66 +/- 0.74 0.779% * 3.6046% (0.28 0.02 0.02) = 0.580% HB3 LYS+ 38 - HD2 HIS 122 17.20 +/- 0.79 0.210% * 12.9357% (1.00 0.02 0.02) = 0.560% HB3 GLN 30 - HD2 HIS 122 18.31 +/- 0.70 0.147% * 11.9677% (0.92 0.02 0.02) = 0.365% HB2 MET 92 - HD2 HIS 122 18.65 +/- 0.61 0.127% * 10.3811% (0.80 0.02 0.02) = 0.272% QB LYS+ 33 - HD2 HIS 122 17.55 +/- 0.57 0.194% * 5.8124% (0.45 0.02 0.02) = 0.233% HG2 ARG+ 54 - HD2 HIS 122 19.37 +/- 1.00 0.124% * 4.0014% (0.31 0.02 0.02) = 0.102% HB3 GLN 90 - HD2 HIS 122 22.23 +/- 0.45 0.046% * 6.8209% (0.53 0.02 0.02) = 0.065% QB LYS+ 81 - HD2 HIS 122 23.09 +/- 0.51 0.037% * 7.8633% (0.61 0.02 0.02) = 0.059% Distance limit 4.17 A violated in 18 structures by 1.89 A, eliminated. Peak unassigned. Peak 253 (1.67, 6.83, 120.22 ppm): 11 chemical-shift based assignments, quality = 0.913, support = 5.91, residual support = 52.4: HB2 LYS+ 121 - HD2 HIS 122 4.09 +/- 0.26 93.823% * 69.3700% (0.92 5.94 52.95) = 97.502% kept HB2 LEU 123 - HD2 HIS 122 6.70 +/- 0.46 5.688% * 29.3002% (0.53 4.41 31.67) = 2.497% kept QD LYS+ 65 - HD2 HIS 122 12.17 +/- 0.73 0.156% * 0.2392% (0.95 0.02 0.02) = 0.001% QD LYS+ 102 - HD2 HIS 122 15.13 +/- 1.11 0.043% * 0.1932% (0.76 0.02 0.02) = 0.000% HD2 LYS+ 74 - HD2 HIS 122 14.28 +/- 0.66 0.058% * 0.0949% (0.38 0.02 0.02) = 0.000% QB ALA 57 - HD2 HIS 122 12.56 +/- 0.44 0.124% * 0.0390% (0.15 0.02 0.02) = 0.000% HG3 PRO 93 - HD2 HIS 122 15.78 +/- 0.63 0.031% * 0.1431% (0.57 0.02 0.02) = 0.000% QD LYS+ 38 - HD2 HIS 122 17.46 +/- 0.68 0.017% * 0.2523% (1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HD2 HIS 122 15.28 +/- 0.83 0.038% * 0.0703% (0.28 0.02 0.02) = 0.000% HB VAL 83 - HD2 HIS 122 20.27 +/- 0.97 0.007% * 0.2478% (0.98 0.02 0.02) = 0.000% HB3 MET 92 - HD2 HIS 122 17.56 +/- 0.82 0.016% * 0.0500% (0.20 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.09 A, kept. Peak 254 (1.53, 6.83, 120.22 ppm): 9 chemical-shift based assignments, quality = 0.799, support = 4.96, residual support = 52.9: HB3 LYS+ 121 - HD2 HIS 122 4.91 +/- 0.81 44.525% * 71.4589% (1.00 4.79 52.95) = 69.731% kept HD2 LYS+ 121 - HD2 HIS 122 4.50 +/- 1.68 50.731% * 27.2034% (0.34 5.34 52.95) = 30.246% kept QD LYS+ 66 - HD2 HIS 122 7.76 +/- 1.30 3.906% * 0.2170% (0.73 0.02 0.02) = 0.019% HG LEU 104 - HD2 HIS 122 9.18 +/- 0.90 0.591% * 0.2982% (1.00 0.02 0.02) = 0.004% HB3 LYS+ 111 - HD2 HIS 122 12.54 +/- 0.46 0.076% * 0.2884% (0.97 0.02 0.02) = 0.000% HG2 LYS+ 65 - HD2 HIS 122 12.01 +/- 0.91 0.122% * 0.0831% (0.28 0.02 0.02) = 0.000% HD3 LYS+ 74 - HD2 HIS 122 14.88 +/- 1.02 0.033% * 0.2827% (0.95 0.02 0.02) = 0.000% HG2 LYS+ 33 - HD2 HIS 122 19.06 +/- 1.58 0.006% * 0.1019% (0.34 0.02 0.02) = 0.000% QG2 THR 26 - HD2 HIS 122 18.02 +/- 0.44 0.009% * 0.0665% (0.22 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.08 A, kept. Peak 255 (0.98, 6.83, 120.22 ppm): 8 chemical-shift based assignments, quality = 0.204, support = 2.07, residual support = 10.2: QG2 ILE 119 - HD2 HIS 122 4.27 +/- 0.42 55.485% * 64.8615% (0.18 1.00 2.16 10.56) = 95.946% kept QD1 LEU 67 - HD2 HIS 122 5.60 +/- 2.28 39.195% * 3.4236% (1.00 1.00 0.02 0.91) = 3.577% kept QD2 LEU 40 - HD2 HIS 122 6.62 +/- 0.48 4.599% * 3.4312% (1.00 1.00 0.02 0.02) = 0.421% QG2 ILE 103 - HD2 HIS 122 9.91 +/- 0.71 0.429% * 3.3113% (0.97 1.00 0.02 0.02) = 0.038% T HB VAL 75 - HD2 HIS 122 16.34 +/- 0.57 0.016% * 19.4257% (0.57 10.00 0.02 0.02) = 0.008% QD1 ILE 103 - HD2 HIS 122 11.44 +/- 1.23 0.175% * 1.0590% (0.31 1.00 0.02 0.02) = 0.005% QD2 LEU 71 - HD2 HIS 122 12.71 +/- 0.45 0.075% * 1.4106% (0.41 1.00 0.02 0.02) = 0.003% HG3 LYS+ 74 - HD2 HIS 122 15.69 +/- 1.40 0.025% * 3.0772% (0.90 1.00 0.02 0.02) = 0.002% Distance limit 4.10 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 = 0.487, support = 4.61, residual support = 31.7: QD1 LEU 123 - HD2 HIS 122 4.30 +/- 0.35 86.387% * 53.3885% (0.49 4.65 31.67) = 94.940% kept QD2 LEU 123 - HD2 HIS 122 6.85 +/- 0.36 5.333% * 45.7628% (0.49 3.98 31.67) = 5.024% kept HB3 LEU 104 - HD2 HIS 122 8.34 +/- 0.87 2.661% * 0.3943% (0.84 0.02 0.02) = 0.022% QG1 VAL 70 - HD2 HIS 122 7.02 +/- 0.48 5.000% * 0.1312% (0.28 0.02 0.02) = 0.014% QG1 VAL 18 - HD2 HIS 122 10.35 +/- 0.48 0.491% * 0.0934% (0.20 0.02 0.02) = 0.001% QD1 LEU 71 - HD2 HIS 122 12.93 +/- 0.76 0.128% * 0.2298% (0.49 0.02 0.02) = 0.001% Distance limit 4.24 A violated in 0 structures by 0.16 A, kept. Peak 258 (0.24, 6.83, 120.22 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 0.983, residual support = 2.7: T QG2 THR 118 - HD2 HIS 122 3.03 +/- 0.31 100.000% *100.0000% (0.69 10.00 0.98 2.70) = 100.000% kept Distance limit 2.97 A violated in 0 structures by 0.16 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 = 1.44, residual support = 13.9: HB3 LEU 73 - HE3 TRP 27 3.64 +/- 0.54 89.409% * 87.5681% (0.94 1.44 13.89) = 99.959% kept HG3 LYS+ 65 - HN LEU 67 6.60 +/- 0.43 3.407% * 0.1963% (0.15 0.02 0.02) = 0.009% HB2 LEU 80 - HE3 TRP 27 7.09 +/- 0.60 2.543% * 0.2254% (0.17 0.02 6.76) = 0.007% HB3 LYS+ 74 - HE3 TRP 27 7.73 +/- 0.33 1.174% * 0.3972% (0.31 0.02 0.02) = 0.006% HG3 LYS+ 33 - HE3 TRP 27 10.05 +/- 1.08 0.333% * 1.2841% (0.99 0.02 0.02) = 0.005% QB LEU 98 - HE3 TRP 27 9.36 +/- 0.40 0.392% * 0.7286% (0.56 0.02 0.02) = 0.004% HB VAL 42 - HN LEU 67 7.58 +/- 0.34 1.386% * 0.1963% (0.15 0.02 0.02) = 0.003% HB VAL 42 - HE3 TRP 27 10.41 +/- 0.58 0.199% * 1.2614% (0.97 0.02 0.02) = 0.003% QB ALA 84 - HE3 TRP 27 9.53 +/- 0.35 0.342% * 0.2547% (0.20 0.02 0.02) = 0.001% HG LEU 98 - HE3 TRP 27 9.88 +/- 1.07 0.370% * 0.1742% (0.13 0.02 0.02) = 0.001% HG3 LYS+ 106 - HE3 TRP 27 15.38 +/- 0.70 0.022% * 0.9835% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 102 - HE3 TRP 27 17.14 +/- 1.15 0.012% * 1.1880% (0.91 0.02 0.02) = 0.000% QB ALA 12 - HE3 TRP 27 17.16 +/- 1.48 0.013% * 1.0749% (0.83 0.02 0.02) = 0.000% HG3 LYS+ 65 - HE3 TRP 27 17.62 +/- 0.74 0.009% * 1.2614% (0.97 0.02 0.02) = 0.000% HB3 LEU 73 - HN LEU 67 13.41 +/- 0.32 0.049% * 0.1894% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN LEU 67 12.92 +/- 1.96 0.115% * 0.0557% (0.04 0.02 0.02) = 0.000% QB LEU 98 - HN LEU 67 13.13 +/- 0.37 0.048% * 0.1134% (0.09 0.02 0.02) = 0.000% HB3 PRO 93 - HE3 TRP 27 16.41 +/- 0.45 0.013% * 0.2865% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LEU 67 16.18 +/- 1.21 0.016% * 0.1998% (0.15 0.02 0.02) = 0.000% QB ALA 12 - HN LEU 67 16.08 +/- 1.16 0.019% * 0.1673% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LEU 67 13.47 +/- 0.67 0.048% * 0.0618% (0.05 0.02 0.02) = 0.000% HD3 LYS+ 121 - HE3 TRP 27 20.30 +/- 2.00 0.005% * 0.3578% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LEU 67 16.76 +/- 0.60 0.012% * 0.1530% (0.12 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LEU 67 18.65 +/- 0.65 0.007% * 0.1737% (0.13 0.02 0.02) = 0.000% HB2 LYS+ 112 - HE3 TRP 27 25.28 +/- 0.46 0.001% * 1.1163% (0.86 0.02 0.02) = 0.000% HG LEU 98 - HN LEU 67 14.21 +/- 0.79 0.034% * 0.0271% (0.02 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LEU 67 20.29 +/- 0.95 0.004% * 0.1849% (0.14 0.02 0.02) = 0.000% HB3 PRO 93 - HN LEU 67 16.77 +/- 0.52 0.012% * 0.0446% (0.03 0.02 0.02) = 0.000% QB ALA 84 - HN LEU 67 19.35 +/- 0.40 0.005% * 0.0396% (0.03 0.02 0.02) = 0.000% HB2 LEU 80 - HN LEU 67 21.79 +/- 0.95 0.003% * 0.0351% (0.03 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.02 A, kept. Peaks: selected : 240 with diagonal assignment : 32 without assignment possibility : 8 with one assignment possibility : 20 with multiple assignment possibilities : 180 with given assignment possibilities : 0 with unique volume contribution : 131 with multiple volume contributions : 69 eliminated by violation filter : 15 Peaks: selected : 240 without assignment : 29 with assignment : 211 with unique assignment : 156 with multiple assignment : 55 with reference assignment : 32 with identical reference assignment : 31 with compatible reference assignment : 1 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 179 Atoms with eliminated volume contribution > 2.5: QD PHE 97 3.0